Peak 1 from n15no.peaks (4.55, 7.82, 127.51 ppm; 3.04 A): 1 out of 4 assignments used, quality = 0.87: * HA TYR 101 + H VAL 102 OK 87 100 100 87 2.1-2.9 3.6=61, 3.0/86=29, 3.0/1516=28, 3.0/1783=17...(7) HA MET 98 - H VAL 302 far 0 100 0 - 4.7-81.0 HA MET 98 - H VAL 102 far 0 100 0 - 7.3-13.5 HA TYR 101 - H VAL 302 far 0 100 0 - 7.5-87.5 Violated in 0 structures by 0.00 A. Peak 2 from n15no.peaks (0.86, 7.82, 127.51 ppm; 3.80 A): 2 out of 4 assignments used, quality = 0.97: * QG2 VAL 102 + H VAL 102 OK 88 89 100 99 1.9-3.9 3.9=94, 2.1/2497=56, 6.1/1=24, 6.3/1516=20...(6) QG1 VAL 102 + H VAL 102 OK 72 72 100 99 1.9-3.9 3.9=94, 2.1/2497=56, 6.1/1=24, 6.3/1516=20...(6) QD2 LEU 54 - H VAL 102 far 0 77 0 - 7.1-45.5 QG2 VAL 102 - H VAL 302 far 0 89 0 - 9.2-55.6 Violated in 0 structures by 0.00 A. Peak 3 from n15no.peaks (7.84, 7.82, 127.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * H VAL 102 + H VAL 102 OK 91 91 - 100 Peak 4 from n15no.peaks (1.90, 7.82, 127.51 ppm; 4.01 A): 1 out of 15 assignments used, quality = 0.99: * HB VAL 102 + H VAL 102 OK 99 99 100 100 2.5-3.8 3.9=100 HB2 ARG 78 - H VAL 302 far 2 99 3 - 4.9-62.6 HB3 LYS 77 - H VAL 302 far 0 96 0 - 6.5-68.0 HB2 GLU 40 - H VAL 102 far 0 100 0 - 6.6-72.3 HB3 HIS 75 - H VAL 302 far 0 98 0 - 6.9-64.6 HB2 ARG 78 - H VAL 102 far 0 99 0 - 7.9-47.9 HB3 ARG 94 - H VAL 302 far 0 56 0 - 8.0-80.2 HB3 LYS 67 - H VAL 302 far 0 100 0 - 8.1-59.7 HG3 PRO 37 - H VAL 102 far 0 86 0 - 8.1-67.1 HB3 LYS 77 - H VAL 102 far 0 96 0 - 8.5-45.7 HB3 ARG 94 - H VAL 102 far 0 56 0 - 9.6-27.1 HB2 LYS 80 - H VAL 302 far 0 86 0 - 9.6-66.6 HB3 LYS 73 - H VAL 302 far 0 92 0 - 9.7-70.9 HB3 LYS 73 - H VAL 102 far 0 92 0 - 9.8-48.2 HB3 LYS 67 - H VAL 102 far 0 100 0 - 9.8-56.0 Violated in 0 structures by 0.00 A. Peak 5 from n15no.peaks (4.29, 7.82, 127.51 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.99: * HA VAL 102 + H VAL 102 OK 99 99 100 100 2.3-2.9 2.9=100 HA GLU 40 - H VAL 102 far 2 99 3 - 5.5-71.4 HA ALA 39 - H VAL 102 far 2 91 3 - 3.8-71.3 HA GLU 40 - H VAL 302 far 0 99 0 - 7.7-44.9 HA PRO 43 - H VAL 302 far 0 77 0 - 8.1-40.0 HA ALA 96 - H VAL 302 far 0 86 0 - 8.4-81.2 Violated in 0 structures by 0.00 A. Peak 6 from n15no.peaks (7.10, 7.82, 127.51 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 87 + H VAL 102 far 0 89 0 - 9.4-33.5 HD2 HIS 75 + H VAL 302 far 0 91 0 - 9.8-63.6 Violated in 20 structures by 18.64 A. Peak 7 from n15no.peaks (4.46, 8.33, 126.02 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8 from n15no.peaks (8.34, 8.33, 126.02 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 9 from n15no.peaks (1.40, 8.33, 126.02 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 10 from n15no.peaks (3.88, 8.33, 126.02 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 11 from n15no.peaks (4.36, 8.33, 126.02 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 12 from n15no.peaks (4.77, 8.33, 126.02 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 13 from n15no.peaks (4.36, 8.26, 125.37 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 14 from n15no.peaks (8.28, 8.26, 125.37 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 15 from n15no.peaks (1.38, 8.26, 125.37 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 16 from n15no.peaks (4.25, 8.26, 125.37 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 17 from n15no.peaks (1.62, 8.26, 125.37 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 18 from n15no.peaks (4.26, 8.26, 124.80 ppm; 3.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 19 from n15no.peaks (1.40, 8.26, 124.80 ppm; 3.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 20 from n15no.peaks (8.28, 8.26, 124.80 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 21 from n15no.peaks (1.78, 8.26, 124.80 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 23 from n15no.peaks (4.74, 8.26, 124.80 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 33 from n15no.peaks (4.30, 7.86, 123.93 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.99: * HA ALA 39 + H ALA 39 OK 97 97 100 100 2.3-2.9 3.0=100 HA GLU 40 + H ALA 39 OK 48 99 53 92 4.0-5.5 3.0/276=54, 280/2.9=46, ~2315=23, ~273=22...(9) HA GLU 40 - H ALA 239 far 2 99 3 - 4.6-09.8 HA ALA 39 - H ALA 239 far 2 97 3 - 4.6-12.9 HA VAL 102 - H ALA 39 far 0 95 0 - 5.5-69.2 HA PRO 43 - H ALA 239 far 0 58 0 - 5.8-05.7 HA PRO 43 - H ALA 39 far 0 58 0 - 6.2-13.5 HA VAL 102 - H ALA 239 far 0 95 0 - 8.8-40.9 HA ALA 96 - H ALA 39 far 0 95 0 - 9.3-60.6 HA ALA 96 - H ALA 239 far 0 95 0 - 9.3-59.0 Violated in 0 structures by 0.00 A. Peak 34 from n15no.peaks (8.52, 7.86, 123.93 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.92: * H ASN 38 + H ALA 39 OK 92 93 100 99 1.7-3.5 336=94, 338/4.4=34, 1530/2.9=32, 343/4.4=31...(10) H ASN 38 - H ALA 239 far 0 93 0 - 5.0-12.2 H PHE 60 - H ALA 39 far 0 99 0 - 8.1-23.7 Violated in 2 structures by 0.01 A. Peak 35 from n15no.peaks (1.42, 7.86, 123.93 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.99: * QB ALA 39 + H ALA 39 OK 99 99 100 100 2.1-2.9 2.9=100 QB ALA 39 - H ALA 239 far 2 99 3 - 2.5-78.6 QB ALA 57 - H ALA 39 far 0 69 0 - 8.8-23.6 HB2 LEU 79 - H ALA 39 far 0 72 0 - 9.2-39.1 Violated in 0 structures by 0.00 A. Peak 36 from n15no.peaks (4.72, 7.86, 123.93 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.90: * HA ASN 38 + H ALA 39 OK 90 90 100 100 2.5-3.6 3.6=100 HA ASN 38 - H ALA 239 far 0 90 0 - 6.8-12.9 HA PHE 60 - H ALA 39 far 0 99 0 - 7.3-21.9 HA TYR 59 - H ALA 39 far 0 99 0 - 9.5-24.3 Violated in 0 structures by 0.00 A. Peak 37 from n15no.peaks (2.80, 7.86, 123.93 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.87: * HB3 ASN 38 + H ALA 39 OK 80 81 100 98 2.2-4.7 4.4=86, 4.1/34=57, 1.8/2496=48, 2327/2.9=27...(6) HB2 ASP 36 + H ALA 39 OK 37 85 58 76 3.7-7.1 1753/2.9=48, ~1754=39, 7.6/34=16, 1755/8.4=5 HB2 ASP 36 - H ALA 239 far 2 85 3 - 5.4-11.2 HB3 ASN 38 - H ALA 239 far 2 81 3 - 4.0-14.1 Violated in 6 structures by 0.03 A. Peak 38 from n15no.peaks (8.20, 7.86, 123.93 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.99: * H GLU 40 + H ALA 39 OK 99 99 100 100 1.7-4.0 276=100, 2315/3.0=66, 273/2.9=64, ~280=24...(13) H GLU 40 - H ALA 239 far 2 99 3 - 3.8-12.5 H TYR 101 - H ALA 39 far 2 95 3 - 5.2-64.9 H TYR 101 - H ALA 239 far 0 95 0 - 7.2-45.0 H GLU 91 - H ALA 39 far 0 87 0 - 8.2-57.3 H ALA 92 - H ALA 39 far 0 90 0 - 9.2-57.2 Violated in 4 structures by 0.03 A. Peak 39 from n15no.peaks (1.79, 8.46, 123.84 ppm; 3.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 40 from n15no.peaks (4.33, 8.46, 123.84 ppm; 2.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 41 from n15no.peaks (1.66, 8.46, 123.84 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 42 from n15no.peaks (8.47, 8.46, 123.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 43 from n15no.peaks (4.66, 8.46, 123.84 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 44 from n15no.peaks (1.93, 8.46, 123.84 ppm; 4.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 45 from n15no.peaks (4.79, 8.46, 123.84 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 46 from n15no.peaks (3.10, 8.46, 123.84 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 47 from n15no.peaks (1.22, 8.46, 123.84 ppm; 4.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 48 from n15no.peaks (0.89, 8.46, 123.84 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 49 from n15no.peaks (1.46, 8.19, 123.85 ppm; 2.92 A): 1 out of 13 assignments used, quality = 0.98: * QB ALA 92 + H ALA 92 OK 98 99 100 99 2.0-2.9 2.9=99 QB ALA 96 - H ALA 92 far 4 87 5 - 3.4-10.9 HD2 LYS 80 - H ALA 92 far 0 76 0 - 5.9-22.6 HG2 LYS 80 - H ALA 92 far 0 94 0 - 6.5-24.4 HG3 LYS 80 - H ALA 92 far 0 87 0 - 6.8-22.8 HG2 ARG 78 - H ALA 92 far 0 76 0 - 7.1-30.2 HG2 LYS 80 - H ALA 292 far 0 94 0 - 8.0-90.8 HG3 LYS 80 - H ALA 292 far 0 87 0 - 8.9-89.7 HB2 LEU 79 - H ALA 92 far 0 97 0 - 8.9-26.5 HD2 LYS 80 - H ALA 292 far 0 76 0 - 9.4-88.1 QB ALA 55 - H ALA 92 far 0 66 0 - 9.5-30.0 QB ALA 92 - H ALA 292 far 0 99 0 - 9.5-66.8 QB ALA 55 - H ALA 292 far 0 66 0 - 9.6-53.3 Violated in 0 structures by 0.00 A. Peak 50 from n15no.peaks (4.16, 8.19, 123.85 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.69: HA GLU 91 + H ALA 92 OK 69 79 100 87 2.1-3.6 3.6=68, 3.0/51=45, 4.9/49=24, ~683=4 HA GLU 93 - H ALA 92 poor 15 98 28 57 3.8-5.6 4.9/49=24, ~297=15, 6.3=12, 8.7/51=8...(7) HA GLN 81 - H ALA 92 far 0 88 0 - 5.3-27.0 HA GLN 81 - H ALA 292 far 0 88 0 - 7.8-92.2 HA ALA 55 - H ALA 92 far 0 66 0 - 9.1-38.2 HA LEU 54 - H ALA 92 far 0 58 0 - 9.1-37.8 HA GLU 91 - H ALA 292 far 0 79 0 - 9.2-00.6 Violated in 14 structures by 0.17 A. Peak 51 from n15no.peaks (2.02, 8.19, 123.85 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.79: * HB3 GLU 91 + H ALA 92 OK 79 98 100 80 1.9-4.1 3.0/50=46, 4.6=39, 6.0/49=18, 939/4.6=17 HB2 GLU 85 - H ALA 92 far 10 99 10 - 4.1-16.3 HB3 GLU 90 - H ALA 92 far 10 99 10 - 2.7-7.6 HB2 GLU 85 - H ALA 292 far 5 99 5 - 4.2-93.2 HG2 PRO 37 - H ALA 92 far 0 99 0 - 6.2-58.5 HG3 ARG 78 - H ALA 92 far 0 99 0 - 7.5-29.0 Violated in 10 structures by 0.11 A. Peak 52 from n15no.peaks (8.21, 8.19, 123.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ALA 92 + H ALA 92 OK 87 87 - 100 Peak 53 from n15no.peaks (2.27, 8.19, 123.85 ppm; 4.23 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 81 + H ALA 92 far 0 64 0 - 7.0-28.0 HB3 GLN 81 + H ALA 292 far 0 64 0 - 9.4-90.8 Violated in 20 structures by 12.08 A. Peak 55 from n15no.peaks (4.23, 8.14, 123.77 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: * HA ALA 95 + H ALA 95 OK 99 99 100 100 2.3-2.9 3.0=100 HA ARG 94 + H ALA 95 OK 83 94 100 89 2.2-3.6 3.6=66, 3.0/59=44, 3.0/57=40 HA ALA 92 - H ALA 95 poor 14 61 23 - 3.3-8.2 HA GLN 89 - H ALA 95 far 0 99 0 - 4.8-14.7 HA VAL 84 - H ALA 295 far 0 96 0 - 5.2-89.0 HA HIS 69 - H ALA 95 far 0 87 0 - 8.1-40.0 HA VAL 84 - H ALA 95 far 0 96 0 - 8.8-23.6 HB2 SER 72 - H ALA 95 far 0 99 0 - 9.6-34.7 Violated in 0 structures by 0.00 A. Peak 56 from n15no.peaks (1.43, 8.14, 123.77 ppm; 3.04 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 92 - H ALA 95 poor 6 61 35 26 1.9-7.3 6.2/59=12, 2339/3.6=11, 8.0/57=6 QB ALA 55 - H ALA 295 far 0 99 0 - 5.7-49.4 QB ALA 55 - H ALA 95 far 0 99 0 - 7.7-30.1 HG2 LYS 77 - H ALA 295 far 0 98 0 - 7.8-85.2 HB2 LEU 79 - H ALA 95 far 0 89 0 - 8.0-29.3 QB ALA 39 - H ALA 295 far 0 98 0 - 8.5-36.8 HB2 LEU 79 - H ALA 295 far 0 89 0 - 8.9-81.9 HG2 ARG 78 - H ALA 95 far 0 99 0 - 9.7-34.7 HG2 LYS 77 - H ALA 95 far 0 98 0 - 10.0-32.8 Violated in 19 structures by 1.80 A. Peak 57 from n15no.peaks (1.86, 8.14, 123.77 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.85: * HB3 ARG 94 + H ALA 95 OK 85 98 100 87 2.0-3.9 4.6=49, 3.9/59=46, 3.0/55=30, 684/5.1=24...(6) HB3 LEU 54 - H ALA 295 far 0 99 0 - 5.4-79.2 HG3 ARG 71 - H ALA 95 far 0 90 0 - 5.4-38.0 HB3 ARG 71 - H ALA 95 far 0 99 0 - 6.0-37.1 HB3 HIS 75 - H ALA 95 far 0 58 0 - 8.1-33.4 HB3 LEU 54 - H ALA 95 far 0 99 0 - 8.4-36.7 Violated in 9 structures by 0.07 A. Peak 58 from n15no.peaks (8.16, 8.14, 123.77 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * H ALA 95 + H ALA 95 OK 74 74 - 100 Peak 59 from n15no.peaks (8.06, 8.14, 123.77 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.66: H ARG 94 + H ALA 95 OK 66 79 100 84 1.8-3.6 4.5=44, 3.9/57=37, 3.0/55=27, 1936/5.1=23...(8) HE1 HIS 51 - H ALA 295 far 0 98 0 - 8.0-67.2 HE1 HIS 51 - H ALA 95 far 0 98 0 - 9.8-41.5 Reference assignment not found: H ALA 96 - H ALA 95 Violated in 1 structures by 0.01 A. Peak 60 from n15no.peaks (1.63, 8.14, 123.77 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: HD2 LYS 76 + H ALA 295 far 2 99 3 - 5.6-82.6 HD2 LYS 76 + H ALA 95 far 0 99 0 - 7.8-29.6 HB3 LEU 79 + H ALA 95 far 0 64 0 - 9.3-28.6 Violated in 20 structures by 12.31 A. Peak 61 from n15no.peaks (2.08, 8.54, 123.60 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.70: * HB3 GLN 89 + H GLN 89 OK 70 78 100 90 2.4-3.6 4.0=71, 3.0/65=22, 3.0/65=22, 6.5/62=16...(8) HB3 GLU 93 - H GLN 89 far 4 84 5 - 4.6-12.3 HB3 GLN 89 - H GLN 289 far 0 78 0 - 5.8-04.8 HB2 ARG 71 - H GLN 89 far 0 93 0 - 8.1-32.3 Violated in 5 structures by 0.02 A. Peak 62 from n15no.peaks (4.45, 8.54, 123.60 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.72: * HA SER 88 + H GLN 89 OK 72 80 100 89 2.2-3.6 3.6=81, 3.0/957=29, 6.5/61=13, 7.1/65=5 HA SER 88 - H GLN 289 far 2 80 3 - 4.5-01.9 HB3 SER 100 - H GLN 89 far 2 73 3 - 3.9-30.1 Violated in 5 structures by 0.04 A. Peak 63 from n15no.peaks (4.22, 8.54, 123.60 ppm; 3.77 A): 1 out of 10 assignments used, quality = 0.94: * HA GLN 89 + H GLN 89 OK 94 94 100 100 2.3-2.9 2.9=100 HA ALA 92 - H GLN 89 far 8 80 10 - 3.2-9.2 HA ALA 95 - H GLN 89 far 2 97 3 - 5.0-13.7 HA GLN 89 - H GLN 289 far 0 94 0 - 5.6-02.4 HA VAL 84 - H GLN 89 far 0 84 0 - 5.9-14.2 HA ARG 94 - H GLN 89 far 0 98 0 - 6.0-14.0 HA CYS 56 - H GLN 289 far 0 78 0 - 6.8-88.5 HA ALA 92 - H GLN 289 far 0 80 0 - 8.1-99.7 HA VAL 84 - H GLN 289 far 0 84 0 - 8.2-91.9 HA HIS 69 - H GLN 89 far 0 68 0 - 8.6-33.9 Violated in 0 structures by 0.00 A. Peak 64 from n15no.peaks (8.55, 8.54, 123.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * H GLN 89 + H GLN 89 OK 89 89 - 100 Peak 65 from n15no.peaks (2.39, 8.54, 123.60 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 89 + H GLN 89 OK 93 94 100 99 2.0-5.2 3.0/61=73, 5.0=60, 1.8/1844=37, 263/2.9=36...(11) * HG3 GLN 89 + H GLN 89 OK 93 94 100 99 2.2-5.1 3.0/61=73, 5.0=60, 1.8/1844=37, 263/2.9=36...(11) HG2 GLN 89 - H GLN 289 far 2 94 3 - 3.4-04.0 HG3 GLN 89 - H GLN 289 far 2 94 3 - 4.1-03.5 HG2 GLN 81 - H GLN 89 far 2 93 3 - 5.5-23.1 HG2 GLN 81 - H GLN 289 far 0 93 0 - 6.3-96.9 Violated in 2 structures by 0.00 A. Peak 66 from n15no.peaks (3.97, 8.54, 123.60 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 83 + H GLN 89 far 2 93 3 - 4.5-17.5 HB3 SER 83 + H GLN 289 far 0 93 0 - 8.3-91.2 Violated in 20 structures by 9.20 A. Peak 67 from n15no.peaks (3.85, 8.54, 123.60 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 100 + H GLN 89 far 5 98 5 - 4.2-29.6 HA THR 64 + H GLN 89 far 5 96 5 - 5.1-34.5 HA LEU 79 + H GLN 289 far 0 68 0 - 8.1-90.3 HA LEU 79 + H GLN 89 far 0 68 0 - 8.8-21.8 Violated in 19 structures by 8.91 A. Peak 68 from n15no.peaks (8.19, 8.54, 123.60 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.99: * H SER 88 + H GLN 89 OK 92 92 100 100 1.9-4.3 4.6=87, 3.0/62=82, 953/4.5=42, 7.4/61=21...(9) H GLU 91 + H GLN 89 OK 84 99 100 85 2.3-5.4 2421/2.9=63, 207/4.6=24, 7.8=18, 8.0/61=17...(7) H ALA 92 - H GLN 89 poor 20 99 43 48 2.6-8.6 2421/2.9=20, ~2339=20, 50/8.9=11, 207/4.6=8 H SER 88 - H GLN 289 far 5 92 5 - 4.8-02.5 H TYR 101 - H GLN 89 far 1 58 3 - 5.5-31.5 H ALA 92 - H GLN 289 far 0 99 0 - 6.2-00.7 H GLU 91 - H GLN 289 far 0 99 0 - 6.4-01.2 H GLY 97 - H GLN 89 far 0 73 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 69 from n15no.peaks (8.36, 8.34, 123.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 70 from n15no.peaks (4.37, 8.34, 123.54 ppm; 3.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 71 from n15no.peaks (1.92, 8.34, 123.54 ppm; 3.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 72 from n15no.peaks (2.05, 8.34, 123.54 ppm; 4.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 73 from n15no.peaks (1.80, 8.44, 123.33 ppm; 3.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 74 from n15no.peaks (4.34, 8.44, 123.33 ppm; 2.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 75 from n15no.peaks (1.65, 8.44, 123.33 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 76 from n15no.peaks (8.45, 8.44, 123.33 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 77 from n15no.peaks (8.41, 8.39, 123.39 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 78 from n15no.peaks (4.31, 8.39, 123.39 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 79 from n15no.peaks (1.97, 8.39, 123.39 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 80 from n15no.peaks (2.90, 8.21, 123.16 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.95: * HB3 TYR 101 + H TYR 101 OK 95 98 100 97 2.3-3.3 3.8=77, 1.8/82=71, 4.4/86=31, 5.8/81=22 HB2 ASN 38 - H TYR 101 far 2 97 3 - 4.0-64.9 HB3 TYR 101 - H TYR 301 far 0 98 0 - 6.2-86.2 HB3 ASP 74 - H TYR 301 far 0 99 0 - 7.9-70.3 HB3 ASP 74 - H TYR 101 far 0 99 0 - 8.0-48.7 Violated in 0 structures by 0.00 A. Peak 81 from n15no.peaks (4.49, 8.21, 123.16 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.89: * HA SER 100 + H TYR 101 OK 89 98 100 90 2.1-2.7 3.6=74, 232/83=38, 5.8/80=17, 5.8/82=17 HA SER 100 - H TYR 301 far 0 98 0 - 7.7-87.1 HA SER 88 - H TYR 101 far 0 86 0 - 8.0-33.1 Violated in 0 structures by 0.00 A. Peak 82 from n15no.peaks (3.06, 8.21, 123.16 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.94: * HB2 TYR 101 + H TYR 101 OK 94 95 100 98 2.7-3.7 2376=86, 1.8/80=74, 4.4/86=32, 5.8/81=23 HB3 PHE 41 - H TYR 301 far 0 98 0 - 5.5-46.0 HE3 LYS 73 - H TYR 101 far 0 94 0 - 6.4-47.3 HB3 PHE 41 - H TYR 101 far 0 98 0 - 7.8-65.3 HB2 TYR 101 - H TYR 301 far 0 95 0 - 7.8-87.5 HB3 TYR 87 - H TYR 101 far 0 93 0 - 9.5-35.3 Violated in 9 structures by 0.04 A. Peak 83 from n15no.peaks (3.84, 8.21, 123.16 ppm; 4.05 A): 1 out of 14 assignments used, quality = 0.94: * HB2 SER 100 + H TYR 101 OK 94 97 100 97 2.0-4.2 232/81=75, 4.5=72, 362/4.6=23, 7.3/80=17...(6) HA3 GLY 99 - H TYR 101 far 8 60 13 - 3.3-6.9 HD2 PRO 37 - H TYR 101 far 2 84 3 - 2.2-62.4 HD3 PRO 37 - H TYR 101 far 2 84 3 - 3.6-62.1 HA3 GLY 99 - H TYR 301 far 0 60 0 - 5.6-87.9 HD2 PRO 37 - H TYR 301 far 0 84 0 - 5.9-42.2 HD3 PRO 37 - H TYR 301 far 0 84 0 - 7.2-40.8 HD2 PRO 43 - H TYR 301 far 0 99 0 - 7.5-45.7 HD2 PRO 43 - H TYR 101 far 0 99 0 - 7.5-67.2 HA3 GLY 48 - H TYR 101 far 0 89 0 - 7.8-60.7 HB2 SER 100 - H TYR 301 far 0 97 0 - 7.9-86.8 HA THR 64 - H TYR 301 far 0 94 0 - 8.4-62.3 HA THR 64 - H TYR 101 far 0 94 0 - 8.7-55.8 HA LEU 79 - H TYR 301 far 0 63 0 - 9.1-64.2 Violated in 1 structures by 0.01 A. Peak 84 from n15no.peaks (8.21, 8.21, 123.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H TYR 101 + H TYR 101 OK 99 99 - 100 Peak 85 from n15no.peaks (7.10, 8.21, 123.16 ppm; 4.53 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 87 + H TYR 101 far 0 86 0 - 7.3-30.6 HD2 HIS 75 + H TYR 301 far 0 88 0 - 8.9-66.7 QD PHE 60 + H TYR 101 far 0 78 0 - 9.8-48.6 Violated in 20 structures by 15.78 A. Peak 86 from n15no.peaks (7.84, 8.21, 123.16 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.89: H VAL 102 + H TYR 101 OK 89 89 100 99 2.1-4.4 1/3.0=74, 4.6=72, 4.4/80=51, 4.4/82=50...(9) H ALA 39 - H TYR 101 far 3 68 5 - 5.2-64.9 H ALA 39 - H TYR 301 far 0 68 0 - 7.2-45.0 H SER 72 - H TYR 101 far 0 96 0 - 7.5-48.7 H LEU 79 - H TYR 301 far 0 99 0 - 8.6-66.1 H VAL 102 - H TYR 301 far 0 89 0 - 8.7-84.7 H SER 72 - H TYR 301 far 0 96 0 - 9.9-69.2 Violated in 13 structures by 0.09 A. Peak 87 from n15no.peaks (4.74, 8.21, 123.16 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 38 + H TYR 101 far 2 94 3 - 4.9-65.6 HA ASN 38 + H TYR 301 far 0 94 0 - 7.6-46.8 Violated in 20 structures by 34.94 A. Peak 88 from n15no.peaks (4.29, 8.36, 122.87 ppm; 2.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 89 from n15no.peaks (8.37, 8.36, 122.87 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 90 from n15no.peaks (7.51, 8.36, 122.87 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 91 from n15no.peaks (1.73, 8.36, 122.87 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 92 from n15no.peaks (4.33, 8.45, 122.74 ppm; 3.10 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 39 + H ASP 36 far 1 33 3 - 4.6-9.1 HA ALA 39 + H ASP 236 far 0 33 0 - 6.7-09.2 Violated in 20 structures by 4.36 A. Peak 93 from n15no.peaks (1.99, 8.45, 122.74 ppm; 3.78 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 40 + H ASP 36 far 6 57 10 - 2.1-13.6 HB3 PRO 37 + H ASP 36 far 4 58 8 - 5.2-7.7 HB3 PRO 37 + H ASP 236 far 0 58 0 - 6.3-13.1 HB3 GLU 40 + H ASP 236 far 0 57 0 - 7.6-06.5 HG3 PRO 46 + H ASP 236 far 0 37 0 - 8.0-04.7 HB ILE 61 + H ASP 36 far 0 58 0 - 9.3-25.0 Violated in 19 structures by 2.35 A. Peak 94 from n15no.peaks (1.57, 8.45, 122.74 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 50 + H ASP 36 far 1 55 3 - 4.3-27.6 HG LEU 50 + H ASP 236 far 0 55 0 - 8.1-04.6 Violated in 20 structures by 8.87 A. Peak 95 from n15no.peaks (2.30, 8.45, 122.74 ppm; 4.03 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 37 + H ASP 36 far 7 42 18 - 4.8-7.1 HB2 PRO 37 + H ASP 236 far 0 42 0 - 5.9-14.2 HG2 GLU 93 + H ASP 36 far 0 58 0 - 9.1-60.7 Violated in 20 structures by 2.06 A. Peak 96 from n15no.peaks (8.45, 8.45, 122.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.57: * H ASP 36 + H ASP 36 OK 57 57 - 100 Peak 98 from n15no.peaks (1.64, 8.29, 122.83 ppm; 3.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 99 from n15no.peaks (1.74, 8.29, 122.83 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 100 from n15no.peaks (8.30, 8.29, 122.83 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 101 from n15no.peaks (4.65, 8.29, 122.83 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 102 from n15no.peaks (1.86, 8.29, 122.83 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 103 from n15no.peaks (4.75, 8.23, 122.57 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 106 from n15no.peaks (4.29, 8.23, 122.57 ppm; 3.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 107 from n15no.peaks (1.80, 8.25, 122.37 ppm; 3.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 108 from n15no.peaks (4.31, 8.25, 122.37 ppm; 3.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 109 from n15no.peaks (1.64, 8.25, 122.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.26, 8.25, 122.37 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 111 from n15no.peaks (7.90, 8.25, 122.37 ppm; 4.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 112 from n15no.peaks (2.81, 8.45, 122.33 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.83: * HB2 ASP 36 + H ASP 36 OK 83 90 100 92 2.1-3.4 1.8/113=68, 2501=61, 1753/122=23, 4.8/121=11 HB3 ASN 38 - H ASP 36 far 0 55 0 - 6.9-10.2 HB3 ASN 38 - H ASP 236 far 0 55 0 - 7.1-10.4 HB2 ASP 36 - H ASP 236 far 0 90 0 - 8.8-13.1 Violated in 8 structures by 0.06 A. Peak 113 from n15no.peaks (2.60, 8.45, 122.33 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.89: * HB3 ASP 36 + H ASP 36 OK 89 94 100 94 2.1-3.5 1.8/112=72, 2593=65, 1754/122=24, 4.8/121=11 HB2 ASP 42 - H ASP 36 far 0 89 0 - 7.0-13.4 HB2 ASP 42 - H ASP 236 far 0 89 0 - 8.3-07.1 HB3 ASP 36 - H ASP 236 far 0 94 0 - 8.8-12.7 Violated in 15 structures by 0.11 A. Peak 114 from n15no.peaks (4.40, 8.45, 122.33 ppm; 2.73 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 37 + H ASP 36 far 3 65 5 - 4.2-6.0 HB3 SER 100 + H ASP 236 far 0 58 0 - 6.5-43.7 HA PRO 37 + H ASP 236 far 0 65 0 - 6.8-12.6 HA SER 83 + H ASP 36 far 0 95 0 - 6.8-45.7 HA PRO 46 + H ASP 236 far 0 89 0 - 7.4-08.0 HB3 SER 100 + H ASP 36 far 0 58 0 - 9.1-64.3 HA PRO 46 + H ASP 36 far 0 89 0 - 9.1-19.7 Violated in 20 structures by 2.41 A. Peak 115 from n15no.peaks (8.47, 8.45, 122.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.80: * H ASP 36 + H ASP 36 OK 80 80 - 100 Peak 116 from n15no.peaks (4.88, 8.45, 122.33 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.92: * HA ASP 36 + H ASP 36 OK 92 92 100 100 2.3-2.9 3.0=100 HA ASP 42 - H ASP 36 far 7 94 8 - 4.4-12.7 HA HIS 51 - H ASP 36 far 0 88 0 - 6.9-30.5 HA ASP 42 - H ASP 236 far 0 94 0 - 7.7-09.0 HA ASP 36 - H ASP 236 far 0 92 0 - 8.0-14.5 Violated in 0 structures by 0.00 A. Peak 117 from n15no.peaks (2.27, 8.45, 122.33 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (1.88, 8.45, 122.33 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 40 + H ASP 36 far 9 72 13 - 2.3-13.0 HB2 GLU 40 + H ASP 236 far 0 72 0 - 6.6-08.1 HB VAL 102 + H ASP 36 far 0 85 0 - 7.6-67.6 HB3 LYS 76 + H ASP 36 far 0 65 0 - 9.4-41.4 Violated in 19 structures by 4.31 A. Peak 119 from n15no.peaks (4.71, 8.45, 122.33 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 38 + H ASP 36 far 6 62 10 - 4.9-8.8 HA ASN 38 + H ASP 236 far 0 62 0 - 8.9-09.5 Violated in 20 structures by 3.10 A. Peak 121 from n15no.peaks (3.86, 8.45, 122.33 ppm; 4.36 A): 2 out of 11 assignments used, quality = 0.99: HD2 PRO 37 + H ASP 36 OK 91 94 100 97 1.8-4.8 4.8=75, 4.8/112=52, 4.8/113=51, ~2047=27...(6) HD3 PRO 37 + H ASP 36 OK 91 94 100 97 2.7-5.1 4.8=75, 4.8/112=52, 4.8/113=51, ~2047=27...(6) HD2 PRO 43 - H ASP 36 far 6 85 8 - 4.7-14.8 HD3 PRO 37 - H ASP 236 far 2 94 3 - 5.8-15.5 HD2 PRO 43 - H ASP 236 far 2 85 3 - 5.8-10.8 HB2 SER 100 - H ASP 236 far 0 92 0 - 7.3-42.3 HD2 PRO 37 - H ASP 236 far 0 94 0 - 7.5-14.9 HA3 GLY 48 - H ASP 36 far 0 53 0 - 7.8-23.6 HB2 SER 100 - H ASP 36 far 0 92 0 - 7.9-63.8 HA3 GLY 48 - H ASP 236 far 0 53 0 - 8.2-08.2 HA LEU 79 - H ASP 36 far 0 86 0 - 8.4-43.0 Violated in 2 structures by 0.00 A. Peak 122 from n15no.peaks (1.42, 8.45, 122.33 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.58: QB ALA 39 + H ASP 36 OK 58 94 65 94 3.4-8.4 1753/112=63, 1754/113=62, 2401/4.8=24, 1530/7.6=20...(6) QB ALA 39 - H ASP 236 far 2 94 3 - 3.7-75.5 HB2 LEU 79 - H ASP 36 far 0 58 0 - 6.2-41.5 HB3 ARG 52 - H ASP 236 far 0 80 0 - 9.9-98.8 QB ALA 57 - H ASP 236 far 0 70 0 - 10.0-64.1 Violated in 17 structures by 1.04 A. Peak 123 from n15no.peaks (1.45, 8.02, 121.99 ppm; 3.02 A): 1 out of 12 assignments used, quality = 0.65: * QB ALA 96 + H ALA 96 OK 65 65 100 100 2.0-2.9 2.9=100 QB ALA 92 - H ALA 96 far 5 92 5 - 3.3-9.4 QB ALA 55 - H ALA 296 far 0 86 0 - 5.4-46.1 QB ALA 55 - H ALA 96 far 0 86 0 - 6.1-32.2 QB ALA 39 - H ALA 296 far 0 73 0 - 6.4-34.1 HB2 LEU 79 - H ALA 296 far 0 99 0 - 8.2-77.6 HG2 LYS 77 - H ALA 296 far 0 75 0 - 8.8-81.3 QB ALA 96 - H ALA 296 far 0 65 0 - 8.9-65.4 HG2 LYS 77 - H ALA 96 far 0 75 0 - 8.9-35.8 HB2 LEU 79 - H ALA 96 far 0 99 0 - 9.2-31.1 QB ALA 39 - H ALA 96 far 0 73 0 - 9.4-49.1 QB ALA 92 - H ALA 296 far 0 92 0 - 9.9-61.4 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (4.28, 8.02, 121.99 ppm; 3.19 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 39 + H ALA 296 far 0 57 0 - 6.5-62.1 HA VAL 102 + H ALA 296 far 0 95 0 - 6.7-79.0 HA HIS 69 + H ALA 96 far 0 60 0 - 6.7-42.3 HA GLU 40 + H ALA 96 far 0 84 0 - 7.8-55.3 HA ALA 39 + H ALA 96 far 0 57 0 - 9.0-57.5 HA LEU 82 + H ALA 296 far 0 91 0 - 9.2-80.8 Reference assignment not found: HA ALA 96 - H ALA 96 Violated in 20 structures by 20.56 A. Peak 125 from n15no.peaks (8.03, 8.02, 121.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * H ALA 96 + H ALA 96 OK 93 93 - 100 Peak 126 from n15no.peaks (7.25, 8.02, 121.99 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: H LEU 66 + H ALA 96 far 0 96 0 - 9.4-43.6 Violated in 20 structures by 25.45 A. Peak 129 from n15no.peaks (4.14, 8.02, 121.99 ppm; 4.29 A): 0 out of 11 assignments used, quality = 0.00: HA ALA 55 + H ALA 296 far 2 99 3 - 5.5-76.8 HB THR 64 + H ALA 96 far 2 98 3 - 5.7-47.2 HA GLU 91 + H ALA 96 far 2 98 3 - 5.3-12.5 HA LEU 54 + H ALA 96 far 0 99 0 - 6.5-40.9 HA LEU 50 + H ALA 96 far 0 84 0 - 7.0-46.0 HB THR 64 + H ALA 296 far 0 98 0 - 7.7-70.4 HA ALA 55 + H ALA 96 far 0 99 0 - 7.8-39.0 HA LEU 54 + H ALA 296 far 0 99 0 - 7.9-74.3 HB THR 68 + H ALA 96 far 0 98 0 - 8.0-43.0 HA HIS 75 + H ALA 96 far 0 65 0 - 9.9-34.3 HA GLU 91 + H ALA 296 far 0 98 0 - 10.0-95.3 Violated in 20 structures by 4.31 A. Peak 130 from n15no.peaks (1.69, 8.02, 121.99 ppm; 4.40 A): 0 out of 10 assignments used, quality = 0.00: HG3 ARG 94 - H ALA 96 poor 8 63 35 35 2.6-8.8 176/7.9=16, 8.3=15, 684/7.5=8 HB2 LEU 54 - H ALA 96 far 2 80 3 - 4.3-39.3 HB2 LEU 54 - H ALA 296 far 2 80 3 - 5.4-75.9 HG3 LYS 73 - H ALA 296 far 2 75 3 - 5.3-82.3 HG2 ARG 71 - H ALA 96 far 0 99 0 - 6.6-40.9 HG3 LYS 76 - H ALA 296 far 0 96 0 - 7.0-78.8 HD3 LYS 76 - H ALA 296 far 0 99 0 - 7.6-78.5 HD3 LYS 77 - H ALA 96 far 0 60 0 - 8.1-37.4 HG3 LYS 76 - H ALA 96 far 0 96 0 - 8.8-31.8 HD3 LYS 77 - H ALA 296 far 0 60 0 - 9.7-83.3 Violated in 19 structures by 2.08 A. Peak 131 from n15no.peaks (4.29, 8.56, 121.75 ppm; 2.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 132 from n15no.peaks (8.57, 8.56, 121.75 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 133 from n15no.peaks (2.29, 8.56, 121.75 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 134 from n15no.peaks (8.25, 8.56, 121.75 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 135 from n15no.peaks (1.63, 8.56, 121.75 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 136 from n15no.peaks (2.05, 8.56, 121.75 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 137 from n15no.peaks (1.87, 8.56, 121.75 ppm; 4.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 138 from n15no.peaks (8.44, 8.43, 121.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 139 from n15no.peaks (4.05, 8.43, 121.69 ppm; 3.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 140 from n15no.peaks (2.43, 8.43, 121.69 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 141 from n15no.peaks (1.94, 8.43, 121.69 ppm; 3.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 142 from n15no.peaks (3.17, 8.43, 121.69 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 143 from n15no.peaks (4.44, 8.43, 121.69 ppm; 2.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from n15no.peaks (1.81, 8.43, 121.69 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 145 from n15no.peaks (0.80, 8.43, 121.69 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 146 from n15no.peaks (3.29, 8.43, 121.69 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 147 from n15no.peaks (7.98, 8.43, 121.69 ppm; 3.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (4.68, 8.43, 121.69 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 149 from n15no.peaks (4.79, 8.43, 121.69 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 150 from n15no.peaks (1.72, 8.27, 121.62 ppm; 3.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 151 from n15no.peaks (4.37, 8.27, 121.62 ppm; 2.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 152 from n15no.peaks (8.28, 8.27, 121.62 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 153 from n15no.peaks (1.40, 8.27, 121.62 ppm; 3.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 154 from n15no.peaks (4.62, 8.27, 121.62 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 155 from n15no.peaks (1.86, 8.27, 121.62 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 157 from n15no.peaks (1.64, 8.02, 121.59 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 158 from n15no.peaks (4.57, 8.02, 121.59 ppm; 3.10 A): 0 out of 0 assignments used, quality = 0.00: Peak 159 from n15no.peaks (2.69, 8.02, 121.59 ppm; 3.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 160 from n15no.peaks (8.52, 8.02, 121.59 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 161 from n15no.peaks (4.32, 8.02, 121.59 ppm; 3.32 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ALA 96 - H ALA 96 Peak 162 from n15no.peaks (8.04, 8.02, 121.59 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ALA 96 - H ALA 96 Peak 163 from n15no.peaks (0.89, 8.02, 121.59 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 164 from n15no.peaks (4.43, 8.49, 121.27 ppm; 2.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 165 from n15no.peaks (8.51, 8.49, 121.27 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 166 from n15no.peaks (1.98, 8.49, 121.27 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 167 from n15no.peaks (2.31, 8.49, 121.27 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 168 from n15no.peaks (4.25, 8.49, 121.27 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 170 from n15no.peaks (1.85, 8.03, 121.19 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.73: * HB3 ARG 94 + H ARG 94 OK 73 84 100 86 2.1-3.8 3.9=54, 2.9/176=42, 57/59=28, 6.9/173=10...(8) HG3 ARG 71 - H ARG 94 far 0 99 0 - 4.7-38.6 HB3 ARG 71 - H ARG 94 far 0 89 0 - 5.3-36.2 HB3 LEU 54 - H ARG 294 far 0 96 0 - 5.7-82.2 Violated in 6 structures by 0.06 A. Peak 171 from n15no.peaks (8.04, 8.03, 121.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * H ARG 94 + H ARG 94 OK 95 95 - 100 Peak 172 from n15no.peaks (4.20, 8.03, 121.19 ppm; 3.22 A): 2 out of 3 assignments used, quality = 0.90: * HA ARG 94 + H ARG 94 OK 82 82 100 100 2.3-2.9 3.0=100 HA ALA 92 + H ARG 94 OK 45 99 60 75 2.9-5.8 3.6/181=39, 2.1/178=26, 5.8/173=16, 6.5=12...(7) HB3 SER 72 - H ARG 94 far 0 76 0 - 8.9-34.5 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (2.05, 8.03, 121.19 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.91: * HB3 GLU 93 + H ARG 94 OK 91 94 100 97 1.9-4.0 4.1=68, 4.0/181=44, 3.0/180=34, 238/3.6=30...(11) HB3 GLU 91 - H ARG 94 far 11 84 13 - 2.7-9.0 HB3 GLU 90 - H ARG 94 far 0 63 0 - 5.7-12.1 HB2 GLU 85 - H ARG 294 far 0 68 0 - 6.0-90.2 HB2 GLU 85 - H ARG 94 far 0 68 0 - 7.2-19.9 HG2 PRO 37 - H ARG 94 far 0 73 0 - 8.7-59.9 HG3 PRO 43 - H ARG 294 far 0 66 0 - 9.8-63.3 Violated in 6 structures by 0.07 A. Peak 174 from n15no.peaks (4.14, 8.03, 121.19 ppm; 3.24 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 91 + H ARG 94 far 12 99 13 - 3.9-9.0 HA GLN 81 + H ARG 294 far 0 96 0 - 5.8-89.8 HA GLN 81 + H ARG 94 far 0 96 0 - 6.9-29.3 HA ALA 55 + H ARG 294 far 0 99 0 - 7.3-83.8 HB THR 68 + H ARG 94 far 0 98 0 - 7.8-42.2 HA LEU 54 + H ARG 294 far 0 99 0 - 8.0-81.2 HA ARG 78 + H ARG 94 far 0 92 0 - 8.5-32.2 HB THR 64 + H ARG 94 far 0 98 0 - 8.9-46.3 HA LYS 80 + H ARG 294 far 0 96 0 - 9.6-87.6 HB THR 64 + H ARG 294 far 0 98 0 - 9.8-75.0 HA LYS 80 + H ARG 94 far 0 96 0 - 9.9-26.2 Violated in 20 structures by 3.02 A. Peak 176 from n15no.peaks (1.70, 8.03, 121.19 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.80: * HG3 ARG 94 + H ARG 94 OK 80 86 100 93 1.9-4.2 2.9/170=69, 1936=52, 5.1/59=27, 8.0/181=11...(7) HG2 ARG 71 - H ARG 94 far 2 96 3 - 3.4-37.8 HG3 LYS 76 - H ARG 294 far 0 82 0 - 5.7-83.7 HD3 LYS 76 - H ARG 294 far 0 95 0 - 6.5-83.5 HG3 LYS 76 - H ARG 94 far 0 82 0 - 6.8-29.1 HD3 LYS 77 - H ARG 94 far 0 84 0 - 7.6-33.3 HD3 LYS 76 - H ARG 94 far 0 95 0 - 7.7-28.1 HD3 LYS 80 - H ARG 294 far 0 97 0 - 7.9-89.0 HD3 LYS 80 - H ARG 94 far 0 97 0 - 9.3-26.3 HD3 LYS 67 - H ARG 94 far 0 99 0 - 9.4-38.5 Violated in 2 structures by 0.04 A. Peak 177 from n15no.peaks (1.60, 8.03, 121.19 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: HD2 LYS 76 + H ARG 294 far 0 63 0 - 5.7-83.6 HB2 LEU 82 + H ARG 94 far 0 98 0 - 6.1-28.5 HD2 LYS 76 + H ARG 94 far 0 63 0 - 7.6-27.8 HB2 LEU 82 + H ARG 294 far 0 98 0 - 7.9-84.1 HB3 LEU 79 + H ARG 94 far 0 99 0 - 8.1-27.6 Violated in 20 structures by 10.26 A. Peak 178 from n15no.peaks (1.46, 8.03, 121.19 ppm; 4.57 A): 2 out of 11 assignments used, quality = 0.98: * QB ALA 92 + H ARG 94 OK 98 99 100 99 2.2-5.6 3.6/181=73, 5.9/173=39, 6.2=39, 2339/3.0=38...(11) QB ALA 96 + H ARG 94 OK 31 86 53 68 4.2-8.0 5.2/59=39, 7.8/170=20, 7.8=20, 8.2/176=17 QB ALA 55 - H ARG 294 far 0 66 0 - 6.1-51.9 HB2 LEU 79 - H ARG 94 far 0 97 0 - 7.3-29.3 HG2 LYS 80 - H ARG 94 far 0 93 0 - 7.9-26.9 QB ALA 55 - H ARG 94 far 0 66 0 - 8.0-30.6 HD2 LYS 80 - H ARG 94 far 0 76 0 - 8.7-25.4 HG2 LYS 80 - H ARG 294 far 0 93 0 - 9.0-91.0 HG3 LYS 80 - H ARG 94 far 0 86 0 - 9.0-26.3 HD2 LYS 80 - H ARG 294 far 0 76 0 - 9.5-88.9 HG3 LYS 67 - H ARG 94 far 0 86 0 - 9.9-38.1 Violated in 6 structures by 0.07 A. Peak 180 from n15no.peaks (2.27, 8.03, 121.19 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.66: * HG2 GLU 93 + H ARG 94 OK 66 66 100 100 1.9-5.0 5.2=90, 3.0/173=89, 5.0/181=62, 1536/3.6=54...(12) Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.25, 8.03, 121.19 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.69: * H GLU 93 + H ARG 94 OK 69 76 100 91 1.9-3.5 300=59, 4.0/173=40, 3.6/178=25, 5.0/180=21...(8) H GLU 85 - H ARG 294 far 2 73 3 - 4.8-91.5 H GLU 85 - H ARG 94 far 0 73 0 - 7.5-20.1 Violated in 1 structures by 0.00 A. Peak 182 from n15no.peaks (2.01, 8.18, 120.86 ppm; 2.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 183 from n15no.peaks (4.17, 8.18, 120.86 ppm; 3.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 184 from n15no.peaks (2.28, 8.18, 120.86 ppm; 3.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 185 from n15no.peaks (4.61, 8.18, 120.86 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 186 from n15no.peaks (2.73, 8.18, 120.86 ppm; 3.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 187 from n15no.peaks (8.20, 8.18, 120.86 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 188 from n15no.peaks (1.86, 8.18, 120.86 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 189 from n15no.peaks (1.46, 8.18, 120.86 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 191 from n15no.peaks (4.74, 8.18, 120.86 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 192 from n15no.peaks (4.29, 8.25, 120.86 ppm; 3.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 193 from n15no.peaks (1.77, 8.25, 120.86 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 194 from n15no.peaks (1.42, 8.25, 120.86 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 196 from n15no.peaks (8.26, 8.25, 120.86 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 197 from n15no.peaks (1.87, 8.25, 120.86 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 199 from n15no.peaks (4.55, 7.81, 120.91 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 202 from n15no.peaks (2.02, 8.47, 120.81 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.64: * HB3 GLU 90 + H GLU 90 OK 64 99 100 65 2.1-3.2 4.0=44, 2504/3.6=19, 4.5/207=17, 7.6/1536=3 HB3 GLU 91 - H GLU 90 far 7 95 8 - 3.7-6.3 HB2 GLU 85 - H GLU 290 far 5 99 5 - 1.9-96.7 HB2 GLU 85 - H GLU 90 far 0 99 0 - 5.2-13.3 HG2 PRO 37 - H GLU 90 far 0 98 0 - 6.7-56.8 HB3 GLU 91 - H GLU 290 far 0 95 0 - 9.4-99.6 Violated in 7 structures by 0.06 A. Peak 203 from n15no.peaks (4.20, 8.47, 120.81 ppm; 3.11 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 94 + H GLU 90 far 4 88 5 - 2.8-13.4 HA ALA 92 + H GLU 90 far 0 99 0 - 5.4-7.8 HA ALA 95 + H GLU 90 far 0 60 0 - 6.5-14.1 HA CYS 56 + H GLU 290 far 0 99 0 - 9.3-86.1 HA CYS 56 + H GLU 90 far 0 99 0 - 9.4-37.7 Reference assignment not found: HA GLN 89 - H GLU 90 Violated in 19 structures by 2.82 A. Peak 204 from n15no.peaks (2.31, 8.47, 120.81 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 93 - H GLU 90 poor 9 95 28 34 2.9-12.8 941/4.6=22, 573/3.6=10, 5.0/207=4 HG3 GLU 85 - H GLU 290 far 5 98 5 - 4.1-94.9 HG3 GLU 85 - H GLU 90 far 5 98 5 - 4.6-15.1 HB2 PRO 37 - H GLU 90 far 0 98 0 - 8.9-53.8 Violated in 16 structures by 1.87 A. Peak 205 from n15no.peaks (2.13, 8.47, 120.81 ppm; 3.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 206 from n15no.peaks (8.48, 8.47, 120.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H GLU 90 + H GLU 90 OK 92 92 - 100 Peak 207 from n15no.peaks (8.21, 8.47, 120.81 ppm; 3.47 A): 2 out of 9 assignments used, quality = 0.70: * H GLU 91 + H GLU 90 OK 63 82 100 76 1.8-2.9 4.6=42, 4.5/202=36, 2421/3.6=20, 68/4.6=7...(7) H ALA 92 + H GLU 90 OK 20 86 50 47 3.1-7.0 50/6.5=11, 49/8.6=11, 51/7.1=10, 7.5/202=10...(7) H GLU 93 - H GLU 90 poor 11 84 28 48 3.3-8.9 5.0/204=27, 298/5.2=14, 2567/5.2=10, 297/8.6=8 H GLU 85 - H GLU 290 far 2 86 3 - 3.7-94.1 H GLU 85 - H GLU 90 far 0 86 0 - 5.6-14.5 H TYR 101 - H GLU 90 far 0 96 0 - 6.8-29.9 H ALA 92 - H GLU 290 far 0 86 0 - 8.4-99.7 H GLU 91 - H GLU 290 far 0 82 0 - 8.7-00.3 H GLU 40 - H GLU 90 far 0 98 0 - 9.9-55.0 Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (3.97, 8.47, 120.81 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 83 + H GLU 90 far 2 84 3 - 5.8-21.0 HB3 SER 83 + H GLU 290 far 2 84 3 - 5.8-91.5 Violated in 20 structures by 10.17 A. Peak 210 from n15no.peaks (4.36, 8.05, 120.60 ppm; 3.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 211 from n15no.peaks (8.07, 8.05, 120.60 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 212 from n15no.peaks (0.95, 8.05, 120.60 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 213 from n15no.peaks (1.36, 8.05, 120.60 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 214 from n15no.peaks (2.09, 8.05, 120.60 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 216 from n15no.peaks (2.70, 8.21, 120.40 ppm; 3.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 217 from n15no.peaks (4.31, 8.21, 120.40 ppm; 3.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 218 from n15no.peaks (4.59, 8.21, 120.40 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 219 from n15no.peaks (8.23, 8.21, 120.40 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 220 from n15no.peaks (1.63, 8.21, 120.40 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 222 from n15no.peaks (1.73, 8.21, 120.40 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 223 from n15no.peaks (4.21, 7.97, 120.38 ppm; 3.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 224 from n15no.peaks (1.82, 7.97, 120.38 ppm; 3.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 225 from n15no.peaks (4.05, 7.97, 120.38 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 226 from n15no.peaks (7.98, 7.97, 120.38 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 227 from n15no.peaks (1.16, 7.97, 120.38 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 228 from n15no.peaks (1.39, 7.97, 120.38 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 229 from n15no.peaks (0.80, 7.97, 120.38 ppm; 3.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 230 from n15no.peaks (8.43, 7.97, 120.38 ppm; 3.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 231 from n15no.peaks (8.19, 7.97, 120.38 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 232 from n15no.peaks (2.02, 7.97, 120.38 ppm; 4.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 233 from n15no.peaks (2.26, 7.97, 120.38 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 235 from n15no.peaks (3.79, 7.90, 120.21 ppm; 3.19 A): 5 out of 15 assignments used, quality = 1.00: * HA PHE 70 + H PHE 70 OK 93 93 100 100 2.7-2.9 3.0=100 HA LYS 67 + H PHE 70 OK 84 99 100 85 3.0-3.6 2189/237=33, 3.6/855=29, 1979/243=27, 1985=27...(10) HB3 SER 63 + H THR 64 OK 82 100 100 82 2.7-4.5 1.8/249=38, 4.4=37, 4.1/245=30, 6.8/242=10...(9) HA SER 63 + H THR 64 OK 82 87 100 94 3.0-3.6 3.6=72, 3.0/245=40, 3.0/249=32, 5.6/242=17...(9) HA THR 68 + H PHE 70 OK 69 81 93 91 3.8-4.7 3.6/487=35, 3.0/855=34, 1891/3.6=31, 2478/1567=24...(15) HB3 SER 63 - H THR 264 far 2 100 3 - 4.6-06.6 HA SER 63 - H THR 264 far 0 87 0 - 5.8-05.7 HA LYS 67 - H THR 64 far 0 100 0 - 6.6-8.1 HA SER 63 - H PHE 70 far 0 85 0 - 6.9-9.3 HA THR 68 - H PHE 270 far 0 81 0 - 7.3-08.7 HB3 SER 63 - H PHE 70 far 0 99 0 - 7.3-11.4 HA THR 68 - H THR 64 far 0 83 0 - 7.6-9.7 HA LYS 67 - H THR 264 far 0 100 0 - 8.4-03.4 HD2 PRO 46 - H THR 264 far 0 98 0 - 8.4-03.8 HA3 GLY 99 - H PHE 70 far 0 61 0 - 10.0-47.8 Violated in 0 structures by 0.00 A. Peak 236 from n15no.peaks (2.93, 7.90, 120.21 ppm; 3.47 A): 2 out of 13 assignments used, quality = 0.96: * HB3 ASP 62 + H THR 64 OK 85 100 100 85 2.3-4.5 679/245=41, 1882/3.0=37, 2040/238=33, 6.9/249=13...(10) HB3 HIS 69 + H PHE 70 OK 74 77 100 96 2.6-4.1 1.8/246=54, 4.5=45, 4.0/487=37, 4.0/1524=30...(11) HB3 ASP 62 - H THR 264 far 0 100 0 - 5.3-08.0 HD2 ARG 58 - H THR 264 far 0 93 0 - 5.7-07.6 HB2 CYS 53 - H PHE 70 far 0 97 0 - 5.8-8.8 HB2 CYS 53 - H THR 64 far 0 99 0 - 7.9-12.5 HB3 HIS 69 - H THR 64 far 0 80 0 - 8.4-9.8 HB2 TYR 59 - H THR 264 far 0 80 0 - 8.5-04.6 HB3 HIS 69 - H PHE 270 far 0 77 0 - 9.1-05.0 HB2 CYS 53 - H THR 264 far 0 99 0 - 9.5-00.9 HB3 HIS 69 - H THR 264 far 0 80 0 - 9.8-02.6 HB3 ASP 62 - H PHE 270 far 0 98 0 - 9.9-01.7 HD2 ARG 58 - H PHE 70 far 0 90 0 - 10.0-13.8 Violated in 1 structures by 0.00 A. Peak 237 from n15no.peaks (3.10, 7.90, 120.21 ppm; 3.28 A): 1 out of 7 assignments used, quality = 0.90: * HB3 PHE 70 + H PHE 70 OK 90 94 100 95 2.3-2.9 1511=60, 2.4/243=43, 643/1567=33, 491/487=23...(13) HB3 PHE 60 - H THR 64 far 0 99 0 - 5.1-8.0 HB3 PHE 60 - H PHE 70 far 0 98 0 - 7.7-9.6 HB3 PHE 60 - H THR 264 far 0 99 0 - 8.1-05.9 HB3 PHE 70 - H THR 64 far 0 96 0 - 9.2-11.9 HB3 PHE 70 - H THR 264 far 0 96 0 - 9.7-02.3 HB3 PHE 60 - H PHE 270 far 0 98 0 - 9.9-99.8 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.14, 7.90, 120.21 ppm; 3.34 A): 1 out of 16 assignments used, quality = 0.93: * HB THR 64 + H THR 64 OK 93 100 100 94 2.3-2.8 4.0=56, 2.1/242=55, 414/240=43, 2040/236=16...(10) HB THR 68 - H PHE 270 far 0 98 0 - 4.9-06.8 HB THR 68 - H PHE 70 far 0 98 0 - 5.0-5.5 HA HIS 75 - H PHE 70 far 0 65 0 - 5.1-9.5 HB THR 68 - H THR 64 far 0 100 0 - 6.4-9.0 HB THR 64 - H THR 264 far 0 100 0 - 6.8-10.7 HA ALA 55 - H PHE 70 far 0 99 0 - 7.9-12.5 HA HIS 75 - H PHE 270 far 0 65 0 - 8.3-01.1 HA LEU 50 - H THR 64 far 0 86 0 - 8.9-12.4 HB THR 64 - H PHE 270 far 0 98 0 - 9.0-04.5 HA LEU 54 - H PHE 70 far 0 98 0 - 9.3-12.6 HA ARG 78 - H PHE 70 far 0 93 0 - 9.4-15.0 HB THR 64 - H PHE 70 far 0 98 0 - 9.7-10.6 HA LYS 80 - H THR 264 far 0 98 0 - 9.8-89.1 HA LYS 80 - H THR 64 far 0 98 0 - 9.9-25.6 HB THR 68 - H THR 264 far 0 100 0 - 9.9-07.5 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (7.20, 7.90, 120.21 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 71 + H PHE 70 OK 99 99 100 100 2.1-3.1 1567=100, 643/237=45, 4.3/243=35, 645/4.6=30...(15) H ARG 71 - H PHE 270 far 0 99 0 - 8.4-08.1 H ARG 71 - H THR 64 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (8.78, 7.90, 120.21 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.99: * H ASN 65 + H THR 64 OK 99 99 100 100 2.6-2.9 415=94, 414/238=54, 421/242=42, 420/3.6=26...(15) H ILE 61 - H THR 64 far 0 88 0 - 5.6-8.4 H HIS 51 - H THR 64 far 0 96 0 - 6.8-9.5 H ILE 61 - H THR 264 far 0 88 0 - 6.8-05.1 H ASN 65 - H THR 264 far 0 99 0 - 7.6-08.6 H ASN 65 - H PHE 70 far 0 97 0 - 7.9-8.9 H HIS 51 - H PHE 70 far 0 94 0 - 7.9-14.0 H ASN 65 - H PHE 270 far 0 97 0 - 9.4-03.2 H ILE 61 - H PHE 70 far 0 85 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (7.90, 7.90, 120.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H THR 64 + H THR 64 OK 100 100 - 100 * H PHE 70 + H PHE 70 OK 99 99 - 100 Peak 242 from n15no.peaks (1.19, 7.90, 120.21 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: * QG2 THR 64 + H THR 64 OK 98 99 100 99 3.7-3.8 4.0=83, 2.1/238=78, 421/240=47, 6.6/245=18...(11) QG2 THR 64 - H THR 264 far 0 99 0 - 5.3-75.9 QG2 THR 64 - H PHE 270 far 0 97 0 - 7.4-72.3 QG2 THR 64 - H PHE 70 far 0 97 0 - 7.4-8.9 Violated in 6 structures by 0.00 A. Peak 243 from n15no.peaks (6.54, 7.90, 120.21 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.90: * QD PHE 70 + H PHE 70 OK 90 91 100 100 1.7-3.3 2.4/237=83, 4.4=80, 1512/3.0=71, 4.3/1567=48...(14) QD PHE 70 - H THR 64 far 0 92 0 - 7.5-9.8 QD PHE 70 - H THR 264 far 0 92 0 - 8.0-78.8 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (7.59, 7.90, 120.21 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * H HIS 69 + H PHE 70 OK 100 100 100 100 2.3-2.5 487=98, 1514/3.0=46, 483/246=45, 1228/855=43...(14) QE PHE 70 + H PHE 70 OK 79 81 100 97 3.8-4.8 2.2/243=63, 4.4/237=45, ~1512=34, 6.1/1567=23...(11) QE PHE 70 - H THR 64 far 0 83 0 - 5.6-9.3 H HIS 69 - H THR 64 far 0 100 0 - 7.5-8.7 H HIS 69 - H PHE 270 far 0 100 0 - 7.8-06.1 QE PHE 70 - H THR 264 far 0 83 0 - 8.1-78.0 H LYS 80 - H THR 64 far 0 93 0 - 9.2-23.5 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (8.33, 7.90, 120.21 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.98: * H SER 63 + H THR 64 OK 98 100 100 98 2.3-2.9 684=88, 4.1/249=38, 679/236=29, 6.6/242=19...(10) HE1 HIS 69 - H PHE 70 far 0 77 0 - 5.8-7.3 HE1 HIS 69 - H THR 264 far 0 80 0 - 6.0-01.1 H TYR 59 - H THR 264 far 0 99 0 - 6.4-07.2 H SER 63 - H THR 264 far 0 100 0 - 7.2-06.4 HE1 HIS 69 - H PHE 270 far 0 77 0 - 8.7-06.6 H LYS 77 - H PHE 70 far 0 54 0 - 9.1-11.3 H SER 63 - H PHE 70 far 0 98 0 - 9.6-11.6 H LYS 77 - H PHE 270 far 0 54 0 - 9.9-99.1 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.56, 7.90, 120.21 ppm; 4.12 A): 1 out of 9 assignments used, quality = 0.97: HB2 HIS 69 + H PHE 70 OK 97 98 100 99 2.3-4.3 4.5=76, 483/487=58, 4.0/1524=43, 1.8/236=42...(11) HB2 PHE 60 - H THR 64 far 2 99 3 - 4.3-7.5 HB3 TYR 59 - H THR 264 far 0 96 0 - 7.2-05.9 HB2 PHE 60 - H PHE 70 far 0 97 0 - 7.6-9.8 HB2 HIS 69 - H PHE 270 far 0 98 0 - 7.7-05.5 HB3 ASP 44 - H THR 264 far 0 100 0 - 8.0-00.4 HB2 HIS 69 - H THR 264 far 0 100 0 - 8.2-03.3 HB2 HIS 69 - H THR 64 far 0 100 0 - 8.6-10.7 HB2 PHE 60 - H THR 264 far 0 99 0 - 9.3-04.6 Violated in 12 structures by 0.05 A. Peak 247 from n15no.peaks (1.87, 7.90, 120.21 ppm; 4.11 A): 4 out of 23 assignments used, quality = 0.98: HB3 ARG 71 + H PHE 70 OK 80 98 90 91 4.2-5.8 3.8/1567=56, 1504/3.0=23, 6.6/243=22, 6.9=21...(13) HB3 LEU 66 + H THR 64 OK 57 99 73 79 4.5-6.4 1965/3.6=58, 1512/240=21, 712/7.4=16, 8.1/242=13...(6) HB3 LYS 67 + H PHE 70 OK 53 74 90 79 4.5-5.7 4.6/855=39, 3.0/1985=34, 492/487=23, 2453/237=16...(7) HG3 ARG 71 + H PHE 70 OK 51 64 93 86 3.5-5.7 4.9/1567=41, 2610/3.0=21, 7.4/243=17, ~2611=15...(13) HB3 LYS 67 - H THR 64 poor 15 76 20 - 4.7-7.8 HB3 HIS 75 - H PHE 70 far 13 87 15 - 4.5-7.5 HB3 LEU 66 - H PHE 70 poor 11 99 23 51 3.8-6.9 492/487=22, 848/855=19, 6.0/1985=16, ~1648=7 HB3 LYS 76 - H PHE 70 far 0 61 0 - 6.1-11.3 HB2 GLU 40 - H THR 64 far 0 71 0 - 6.1-26.5 HB3 HIS 75 - H PHE 270 far 0 87 0 - 6.4-03.2 HB3 ARG 71 - H PHE 270 far 0 98 0 - 6.5-10.1 HB3 ARG 94 - H THR 264 far 0 100 0 - 6.9-72.2 HB3 LYS 76 - H PHE 270 far 0 61 0 - 6.9-98.5 HB2 ARG 78 - H PHE 70 far 0 83 0 - 7.0-14.3 HB VAL 102 - H THR 264 far 0 87 0 - 7.1-55.8 HB3 LYS 76 - H THR 64 far 0 63 0 - 7.3-20.6 HG3 ARG 71 - H PHE 270 far 0 64 0 - 7.6-09.8 HB3 LYS 67 - H THR 264 far 0 76 0 - 7.8-05.4 HB3 LEU 66 - H THR 264 far 0 99 0 - 8.1-03.8 HB3 LEU 54 - H PHE 70 far 0 92 0 - 8.9-13.0 HG3 ARG 71 - H THR 64 far 0 65 0 - 9.2-14.2 HB3 LYS 76 - H THR 264 far 0 63 0 - 9.2-94.0 HB3 HIS 75 - H THR 64 far 0 89 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (4.32, 7.90, 120.21 ppm; 4.26 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 96 + H THR 264 far 2 96 3 - 4.1-68.2 HA GLU 40 + H THR 64 far 2 70 3 - 4.8-26.2 HA ALA 96 + H THR 64 far 0 96 0 - 6.2-48.8 HA ALA 39 + H THR 64 far 0 93 0 - 8.0-27.4 HA LEU 82 + H THR 64 far 0 60 0 - 9.9-27.4 Violated in 19 structures by 8.19 A. Peak 249 from n15no.peaks (3.93, 7.90, 120.21 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.91: HB2 SER 63 + H THR 64 OK 91 91 100 100 2.3-4.2 4.4=94, 4.1/245=57, 85/3.6=41, 6.8/242=25...(9) HB2 SER 63 - H THR 264 far 2 91 3 - 4.1-05.9 HB2 SER 63 - H PHE 70 far 0 89 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (3.05, 8.14, 119.98 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.89: * HB3 TYR 87 + H TYR 87 OK 89 98 100 92 2.2-3.2 2556=71, 2.5/256=38, 1810/4.6=24, ~76=14...(7) HB3 TYR 87 - H TYR 287 far 0 98 0 - 6.9-03.1 Violated in 3 structures by 0.02 A. Peak 251 from n15no.peaks (4.38, 8.14, 119.98 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.64: * HA PRO 86 + H TYR 87 OK 64 87 100 73 2.4-3.1 3.6=54, 3.8/255=24, 6.1/256=10, 6.6/250=9 HA SER 83 - H TYR 87 far 0 83 0 - 4.6-12.6 HA GLU 90 - H TYR 287 far 0 99 0 - 5.2-98.4 HA GLU 90 - H TYR 87 far 0 99 0 - 5.3-11.6 HA SER 83 - H TYR 287 far 0 83 0 - 6.4-93.6 HA PRO 86 - H TYR 287 far 0 87 0 - 6.9-02.6 Violated in 15 structures by 0.16 A. Peak 252 from n15no.peaks (4.60, 8.14, 119.98 ppm; 3.39 A): 2 out of 4 assignments used, quality = 0.96: * HA TYR 87 + H TYR 87 OK 94 94 100 100 2.3-2.9 3.0=100 HA GLU 85 + H TYR 87 OK 32 99 53 61 3.1-6.5 4.8/251=31, 5.7/255=19, 6.7=13, 8.9/250=11...(6) HA TYR 87 - H TYR 287 far 0 94 0 - 5.2-00.9 HA GLU 85 - H TYR 287 far 0 99 0 - 6.2-00.3 Violated in 0 structures by 0.00 A. Peak 253 from n15no.peaks (8.16, 8.14, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H TYR 87 + H TYR 87 OK 92 92 - 100 Peak 254 from n15no.peaks (2.22, 8.14, 119.98 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 86 + H TYR 87 OK 100 100 100 100 3.1-4.3 3.9=100 HB3 PRO 86 - H TYR 287 far 2 100 3 - 4.2-02.9 HB3 GLN 81 - H TYR 87 far 0 83 0 - 5.8-16.3 HB3 GLN 81 - H TYR 287 far 0 83 0 - 8.1-98.5 Violated in 10 structures by 0.04 A. Peak 255 from n15no.peaks (1.83, 8.14, 119.98 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.81: * HG2 PRO 86 + H TYR 87 OK 81 92 100 89 3.1-4.5 3.8/251=63, 5.0=50, 6.9/256=19, 7.4/250=16 HG2 PRO 86 - H TYR 287 far 2 92 3 - 4.4-02.9 HB3 LEU 54 - H TYR 87 far 0 59 0 - 9.0-32.1 Violated in 12 structures by 0.11 A. Peak 256 from n15no.peaks (7.12, 8.14, 119.98 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.96: * QD TYR 87 + H TYR 87 OK 96 96 100 99 1.9-4.2 2.5/250=84, 4.5=74, 76/3.0=55, 75/4.6=29...(8) QD TYR 87 - H TYR 287 far 0 96 0 - 6.6-81.5 HD2 HIS 75 - H TYR 87 far 0 95 0 - 6.7-22.5 Violated in 2 structures by 0.01 A. Peak 257 from n15no.peaks (1.98, 8.14, 119.98 ppm; 4.05 A): 0 out of 1 assignment used, quality = 0.00: HB3 ARG 78 + H TYR 87 far 0 79 0 - 9.8-20.2 Violated in 20 structures by 11.79 A. Peak 258 from n15no.peaks (3.71, 8.14, 119.98 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: HA LYS 76 + H TYR 87 far 2 90 3 - 5.3-20.1 HA LYS 76 + H TYR 287 far 0 90 0 - 8.6-92.6 Violated in 20 structures by 9.78 A. Peak 259 from n15no.peaks (4.19, 8.45, 119.90 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 260 from n15no.peaks (8.46, 8.45, 119.90 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 261 from n15no.peaks (3.89, 8.45, 119.90 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 262 from n15no.peaks (4.58, 8.45, 119.90 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 263 from n15no.peaks (0.96, 8.45, 119.90 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 264 from n15no.peaks (8.24, 8.45, 119.90 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 265 from n15no.peaks (4.00, 8.12, 119.61 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.77: * HA3 GLY 97 + H MET 98 OK 77 94 100 82 2.1-3.1 3.6=82 HA3 GLY 97 - H MET 298 far 2 94 3 - 4.7-92.9 HB3 SER 83 - H MET 298 far 0 96 0 - 9.2-75.0 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (8.14, 8.12, 119.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H MET 98 + H MET 98 OK 92 92 - 100 Peak 267 from n15no.peaks (2.06, 8.12, 119.61 ppm; 3.58 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 93 + H MET 98 far 0 99 0 - 6.3-16.7 HB2 ARG 71 + H MET 98 far 0 61 0 - 9.7-43.7 Violated in 20 structures by 9.08 A. Peak 268 from n15no.peaks (4.55, 8.12, 119.61 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 98 + H MET 98 OK 100 100 100 100 2.3-2.9 3.0=100 HA TYR 101 - H MET 298 far 2 99 3 - 4.8-83.2 HA ARG 58 - H MET 98 far 0 61 0 - 6.5-53.5 HA MET 98 - H MET 298 far 0 100 0 - 7.3-93.4 HA TYR 101 - H MET 98 far 0 99 0 - 8.1-12.3 HA LEU 45 - H MET 298 far 0 100 0 - 8.8-57.9 Violated in 0 structures by 0.00 A. Peak 269 from n15no.peaks (2.18, 8.12, 119.61 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.89: * HB3 MET 98 + H MET 98 OK 89 89 100 100 2.4-4.0 3.9=100 HG3 GLU 40 - H MET 98 far 0 100 0 - 8.2-60.2 HB3 MET 98 - H MET 298 far 0 89 0 - 8.4-95.1 HB VAL 84 - H MET 98 far 0 95 0 - 9.5-31.3 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (4.75, 8.12, 119.61 ppm; 4.70 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 38 + H MET 98 far 0 83 0 - 7.5-62.0 HA ASN 38 + H MET 298 far 0 83 0 - 9.7-55.0 Violated in 20 structures by 31.66 A. Peak 271 from n15no.peaks (4.28, 8.20, 119.45 ppm; 2.86 A): 2 out of 9 assignments used, quality = 0.99: * HA GLU 40 + H GLU 40 OK 95 96 100 99 2.5-2.9 3.0=91, 3.0/1533=37, 3.0/277=33, 280/3.6=27...(9) HA ALA 39 + H GLU 40 OK 72 77 100 93 2.1-3.6 2315=61, 2.1/273=46, 3.0/276=33, ~280=16...(10) HA GLU 40 - H GLU 240 far 2 96 3 - 2.4-11.4 HA ALA 39 - H GLU 240 far 2 77 3 - 3.8-14.6 HA VAL 102 - H GLU 40 far 0 100 0 - 6.2-70.5 HA PRO 43 - H GLU 40 far 0 91 0 - 6.9-10.3 HA VAL 102 - H GLU 240 far 0 100 0 - 7.6-41.2 HA PRO 43 - H GLU 240 far 0 91 0 - 9.1-04.6 HA LEU 82 - H GLU 240 far 0 98 0 - 9.8-89.3 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (1.86, 8.20, 119.45 ppm; 3.33 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 102 + H GLU 40 far 0 72 0 - 8.7-72.5 HB3 LEU 66 + H GLU 40 far 0 100 0 - 9.0-24.9 HB VAL 102 + H GLU 240 far 0 72 0 - 9.0-41.0 Violated in 20 structures by 12.21 A. Peak 273 from n15no.peaks (1.43, 8.20, 119.45 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: * QB ALA 39 + H GLU 40 OK 99 99 100 100 1.7-3.6 1562=92, 2.1/2315=70, 2.9/276=49, 280/3.0=42...(12) QB ALA 39 - H GLU 240 far 5 99 5 - 1.8-78.3 HB3 ARG 52 - H GLU 40 far 0 97 0 - 8.2-24.9 QB ALA 57 - H GLU 40 far 0 59 0 - 8.5-21.6 HB3 ARG 52 - H GLU 240 far 0 97 0 - 9.8-03.9 Violated in 5 structures by 0.03 A. Peak 274 from n15no.peaks (8.20, 8.20, 119.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H GLU 40 OK 100 100 - 100 Peak 275 from n15no.peaks (2.21, 8.20, 119.45 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 46 + H GLU 240 far 0 73 0 - 5.8-09.0 HB3 PRO 46 + H GLU 40 far 0 73 0 - 9.5-17.6 Violated in 20 structures by 8.90 A. Peak 276 from n15no.peaks (7.87, 8.20, 119.45 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 39 + H GLU 40 OK 99 99 100 100 1.7-4.0 38=95, 3.0/2315=64, 2.9/273=62, ~280=23...(13) H ALA 39 - H GLU 240 far 2 99 3 - 3.8-12.5 Violated in 4 structures by 0.04 A. Peak 277 from n15no.peaks (1.99, 8.20, 119.45 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.99: * HB3 GLU 40 + H GLU 40 OK 99 100 100 100 2.3-3.9 1.8/1533=80, 4.0=76, 3.0/1529=50, 3.0/271=40...(10) HB3 PRO 37 - H GLU 40 far 7 97 8 - 4.1-9.2 HB3 GLU 40 - H GLU 240 far 2 100 3 - 4.2-11.8 HB ILE 61 - H GLU 40 far 2 100 3 - 4.9-17.3 HB3 PRO 37 - H GLU 240 far 2 97 3 - 4.4-06.9 HG3 PRO 46 - H GLU 240 far 2 79 3 - 4.9-09.9 HG3 PRO 46 - H GLU 40 far 0 79 0 - 7.5-16.8 Violated in 10 structures by 0.04 A. Peak 278 from n15no.peaks (4.42, 8.51, 119.26 ppm; 2.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 279 from n15no.peaks (2.69, 8.51, 119.26 ppm; 3.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 280 from n15no.peaks (8.52, 8.51, 119.26 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 281 from n15no.peaks (4.57, 8.51, 119.26 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 282 from n15no.peaks (8.02, 8.51, 119.26 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 283 from n15no.peaks (1.96, 8.51, 119.26 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 284 from n15no.peaks (2.29, 8.51, 119.26 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 285 from n15no.peaks (3.74, 8.51, 119.26 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 286 from n15no.peaks (2.05, 8.51, 119.26 ppm; 4.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 287 from n15no.peaks (1.71, 8.51, 119.26 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (4.70, 8.51, 119.26 ppm; 4.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 289 from n15no.peaks (8.45, 8.44, 119.08 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 290 from n15no.peaks (8.20, 8.44, 119.08 ppm; 4.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 291 from n15no.peaks (4.79, 8.44, 119.08 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 292 from n15no.peaks (8.72, 8.44, 119.08 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 293 from n15no.peaks (6.21, 8.44, 119.08 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 294 from n15no.peaks (4.17, 8.22, 118.98 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 93 + H GLU 93 OK 99 99 100 100 2.3-2.9 3.0=100 HA GLU 91 - H GLU 93 poor 13 56 23 - 3.5-6.6 HA GLN 81 - H GLU 93 far 0 69 0 - 5.0-27.8 HA GLN 81 - H GLU 293 far 0 69 0 - 7.4-90.5 HA CYS 56 - H GLU 93 far 0 59 0 - 9.6-39.3 Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (2.05, 8.22, 118.98 ppm; 2.99 A): 1 out of 9 assignments used, quality = 0.80: * HB3 GLU 93 + H GLU 93 OK 80 93 100 86 2.5-4.0 4.0=42, 4.1/300=28, 238/3.0=26, 3.0/1841=18...(9) HB3 GLU 91 - H GLU 93 poor 9 89 25 40 2.3-6.9 51/4.6=14, 6.0/297=13, 683/3.6=10, 7.6=6...(6) HB3 GLU 90 - H GLU 93 far 2 69 3 - 4.1-9.9 HB2 GLU 85 - H GLU 93 far 0 74 0 - 4.7-18.7 HB2 GLU 85 - H GLU 293 far 0 74 0 - 5.1-91.4 HG2 PRO 37 - H GLU 93 far 0 79 0 - 7.7-57.9 HG3 PRO 43 - H GLU 293 far 0 72 0 - 9.0-64.5 HG3 ARG 78 - H GLU 93 far 0 85 0 - 9.4-31.6 HB3 PRO 43 - H GLU 293 far 0 81 0 - 9.4-65.7 Violated in 8 structures by 0.17 A. Peak 296 from n15no.peaks (8.24, 8.22, 118.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H GLU 93 + H GLU 93 OK 92 92 - 100 Peak 297 from n15no.peaks (1.46, 8.22, 118.98 ppm; 3.29 A): 1 out of 13 assignments used, quality = 0.92: * QB ALA 92 + H GLU 93 OK 92 100 100 92 1.9-3.4 3.6=78, 49/4.6=31, 178/181=18, 172/3.0=18...(6) QB ALA 96 - H GLU 93 far 5 91 5 - 4.2-9.1 HG2 LYS 80 - H GLU 93 far 0 96 0 - 7.1-25.0 QB ALA 55 - H GLU 293 far 0 61 0 - 7.3-53.6 HG2 LYS 80 - H GLU 293 far 0 96 0 - 7.5-91.3 HB2 LEU 79 - H GLU 93 far 0 96 0 - 8.0-29.2 HD2 LYS 80 - H GLU 293 far 0 81 0 - 8.1-89.3 QB ALA 55 - H GLU 93 far 0 61 0 - 8.3-30.3 HG3 LYS 80 - H GLU 93 far 0 91 0 - 8.4-23.6 HD2 LYS 80 - H GLU 93 far 0 81 0 - 8.7-24.9 HG3 LYS 80 - H GLU 293 far 0 91 0 - 8.9-90.3 HG2 ARG 78 - H GLU 93 far 0 72 0 - 9.1-32.8 HG3 LYS 67 - H GLU 93 far 0 91 0 - 9.3-35.9 Violated in 8 structures by 0.04 A. Peak 298 from n15no.peaks (2.39, 8.22, 118.98 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.28: HG2 GLN 89 + H GLU 93 OK 28 95 63 47 3.5-10.9 2567=24, 1.8/2567=23, 2214/3.0=5, 5.2/207=3 ! HG3 GLN 89 - H GLU 93 poor 17 95 40 46 3.5-10.8 1.8/2567=24, 2567=23, ~2214=3, 5.2/207=3 HG2 GLN 81 - H GLU 93 far 2 94 3 - 3.4-29.6 HG2 GLN 81 - H GLU 293 far 0 94 0 - 6.8-91.9 HG3 GLN 89 - H GLU 293 far 0 95 0 - 8.8-02.1 HG2 GLN 89 - H GLU 293 far 0 95 0 - 9.1-02.7 HB3 ASP 42 - H GLU 293 far 0 100 0 - 9.9-69.4 Violated in 18 structures by 1.66 A. Peak 299 from n15no.peaks (2.27, 8.22, 118.98 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 81 + H GLU 93 far 0 56 0 - 6.0-28.9 HB3 GLN 81 + H GLU 293 far 0 56 0 - 8.4-89.0 Violated in 20 structures by 13.08 A. Peak 300 from n15no.peaks (8.06, 8.22, 118.98 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.63: * H ARG 94 + H GLU 93 OK 63 74 100 85 1.9-3.5 181=52, 4.1/295=36, 178/297=18, 180/5.0=14...(8) Violated in 1 structures by 0.01 A. Peak 302 from n15no.peaks (1.91, 8.50, 118.08 ppm; 3.70 A): 3 out of 18 assignments used, quality = 0.99: * HB3 LYS 73 + H ASP 74 OK 99 100 100 99 2.3-3.5 2308=91, 1440/3.6=45, 3.7/1521=40, 2.9/310=25...(10) HB3 LYS 77 + H ASP 74 OK 30 100 60 51 4.0-6.5 3.0/320=42, 1833/314=6, 1834/323=6, 7.7/310=4 HB3 HIS 75 + H ASP 74 OK 24 73 48 69 4.3-6.0 4.0/309=42, 6.9/323=16, 6.9/314=16, 6.9=15...(7) HB3 LYS 76 - H ASP 74 far 0 94 0 - 5.2-7.6 HB VAL 102 - H ASP 274 far 0 76 0 - 5.6-68.2 HG3 PRO 37 - H PHE 60 far 0 91 0 - 5.6-25.5 HB2 GLU 40 - H PHE 60 far 0 78 0 - 5.7-20.9 HB3 HIS 75 - H ASP 274 far 0 73 0 - 6.0-06.9 HB VAL 102 - H ASP 74 far 0 76 0 - 6.5-48.5 HB2 ARG 78 - H ASP 74 far 0 78 0 - 6.8-9.9 HB3 LYS 67 - H ASP 74 far 0 87 0 - 7.4-13.6 HB2 LYS 80 - H ASP 74 far 0 100 0 - 7.7-11.0 HB3 LYS 73 - H ASP 274 far 0 100 0 - 8.7-10.5 HB2 GLU 40 - H PHE 260 far 0 78 0 - 8.7-07.2 HB3 LYS 80 - H ASP 74 far 0 100 0 - 8.8-12.0 HB3 LYS 67 - H ASP 274 far 0 87 0 - 9.0-02.1 HB2 ARG 78 - H ASP 274 far 0 78 0 - 9.5-06.2 HB VAL 102 - H PHE 60 far 0 64 0 - 9.8-62.6 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (2.57, 8.52, 118.08 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PHE 60 + H PHE 60 OK 95 96 100 98 2.4-3.4 3.9=82, 2.5/315=66, 4.4/319=31, 461/465=30...(10) HB3 TYR 59 + H PHE 60 OK 92 98 100 94 2.7-4.3 4.1=73, 2293/4.5=38, 1778/3.0=23, 6.9/315=15...(10) HB3 TYR 59 - H PHE 260 far 0 98 0 - 6.7-05.6 HB3 ASP 44 - H PHE 60 far 0 87 0 - 7.0-18.8 HB2 HIS 69 - H PHE 60 far 0 93 0 - 7.4-10.1 HB2 PHE 60 - H PHE 260 far 0 96 0 - 8.4-04.8 HG3 GLN 81 - H ASP 274 far 0 91 0 - 8.5-04.9 HB2 HIS 69 - H ASP 74 far 0 86 0 - 9.4-13.9 HG3 GLN 81 - H ASP 74 far 0 91 0 - 9.5-14.4 HB2 HIS 69 - H PHE 260 far 0 93 0 - 9.8-00.6 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (8.52, 8.52, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H PHE 60 + H PHE 60 OK 99 99 - 100 H ASP 74 + H ASP 74 OK 83 83 - 100 Peak 309 from n15no.peaks (7.54, 8.50, 118.08 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.89: * H HIS 75 + H ASP 74 OK 89 93 100 96 2.4-2.8 522=73, 1829/314=42, 4.4/323=42, 517/6.9=13...(12) H ARG 78 - H ASP 74 far 0 100 0 - 5.6-6.8 H LEU 45 - H PHE 60 far 0 52 0 - 6.3-15.4 HE21 GLN 81 - H ASP 274 far 0 100 0 - 7.2-04.0 H LEU 45 - H PHE 260 far 0 52 0 - 8.0-00.4 H HIS 75 - H ASP 274 far 0 93 0 - 8.5-08.4 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (1.69, 8.50, 118.08 ppm; 4.47 A): 2 out of 12 assignments used, quality = 0.91: HG3 LYS 73 + H ASP 74 OK 83 85 100 98 1.8-4.4 2.9/2308=76, 5.2=62, 4.9/1521=45, 2282/3.6=28...(9) HG3 LYS 76 + H ASP 74 OK 48 99 78 62 4.3-6.9 7.7/309=19, 2282/3.6=19, 1922/7.8=18, 8.9/320=13...(8) HD3 LYS 76 - H ASP 74 poor 13 100 23 58 4.6-6.9 ~2678=37, 8.7/309=14, 2282/3.6=12, 608/7.8=8...(6) HG2 ARG 71 - H ASP 74 far 12 100 13 - 4.6-10.5 HG3 LYS 73 - H ASP 274 far 2 85 3 - 5.9-12.6 HB2 LEU 54 - H PHE 60 far 2 76 3 - 4.7-13.1 HD3 LYS 67 - H ASP 74 far 0 96 0 - 7.0-14.6 HD3 LYS 76 - H ASP 274 far 0 100 0 - 7.5-08.9 HD3 LYS 80 - H ASP 74 far 0 80 0 - 7.9-13.5 HG3 LYS 76 - H ASP 274 far 0 99 0 - 8.9-07.4 HG2 ARG 71 - H ASP 274 far 0 100 0 - 9.2-08.8 HB2 LEU 54 - H ASP 74 far 0 88 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (2.92, 8.50, 118.06 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.85: * HB3 ASP 74 + H ASP 74 OK 85 89 100 96 2.1-3.2 1.8/323=73, 4.0=66, 1829/309=33, 1833/2308=19...(7) HB2 CYS 53 - H PHE 60 far 2 86 3 - 4.6-8.3 HB3 ASP 62 - H PHE 260 far 0 80 0 - 6.2-04.2 HB3 ASP 62 - H PHE 60 far 0 80 0 - 6.6-9.0 HB2 ASN 38 - H PHE 60 far 0 58 0 - 6.9-25.5 HB2 ASN 38 - H ASP 74 far 0 68 0 - 8.5-40.4 HB3 ASP 74 - H ASP 274 far 0 89 0 - 9.5-09.4 Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.08, 8.52, 118.06 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.92: * QD PHE 60 + H PHE 60 OK 92 98 100 94 1.9-3.6 4.5=50, 2.2/319=45, 2.5/304=30, 300/317=29...(11) QD PHE 60 - H PHE 260 far 0 98 0 - 7.3-82.1 Violated in 1 structures by 0.00 A. Peak 316 from n15no.peaks (4.66, 8.51, 118.06 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 317 from n15no.peaks (5.06, 8.52, 118.06 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.56: * HA ARG 52 + H PHE 60 OK 56 90 98 64 1.9-4.8 300/315=44, 5.4/328=30, 6.3/1522=9 Violated in 8 structures by 0.35 A. Peak 318 from n15no.peaks (4.03, 8.50, 118.06 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 73 + H ASP 74 OK 100 100 100 100 3.4-3.6 3.6=100 HA LYS 77 - H ASP 74 far 0 100 0 - 6.1-7.6 HA LYS 73 - H ASP 274 far 0 100 0 - 7.4-10.8 Violated in 0 structures by 0.00 A. Peak 319 from n15no.peaks (6.75, 8.52, 118.06 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.71: * QE PHE 60 + H PHE 60 OK 71 72 100 99 4.1-5.6 2.2/315=91, 6.5=34, 151/3.9=31, 4.4/304=29...(9) QE PHE 60 - H PHE 260 far 0 72 0 - 8.3-80.9 Violated in 14 structures by 0.32 A. Peak 320 from n15no.peaks (1.55, 8.50, 118.06 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.50: HG3 LYS 77 + H ASP 74 OK 50 85 95 62 3.6-7.1 ~2685=37, 2702/3.6=24, 3.0/302=16, 8.9/310=5 HG2 ARG 58 - H PHE 60 far 3 53 5 - 4.3-8.3 Violated in 9 structures by 0.41 A. Peak 322 from n15no.peaks (4.73, 8.52, 118.06 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.99: HA PHE 60 + H PHE 60 OK 90 90 100 100 2.9-2.9 3.0=100 * HA TYR 59 + H PHE 60 OK 89 89 100 100 2.1-2.5 3.6=100 HA PHE 60 - H PHE 260 far 0 90 0 - 6.5-05.2 HA ASN 38 - H PHE 60 far 0 99 0 - 8.7-23.9 HA TYR 59 - H PHE 260 far 0 89 0 - 9.3-05.2 Violated in 0 structures by 0.00 A. Peak 323 from n15no.peaks (2.74, 8.50, 118.06 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.66: * HB2 ASP 74 + H ASP 74 OK 66 68 100 97 2.1-3.2 1831=81, 1.8/314=71, 4.4/309=32, 1834/2308=16...(7) HB2 ASN 65 - H PHE 260 far 0 93 0 - 5.8-04.5 HB2 ASN 65 - H PHE 60 far 0 93 0 - 5.9-8.6 HB2 ASP 44 - H PHE 60 far 0 93 0 - 7.7-18.0 HB2 ASP 74 - H ASP 274 far 0 68 0 - 8.3-10.7 HG3 GLU 93 - H ASP 74 far 0 85 0 - 9.8-34.5 Violated in 3 structures by 0.01 A. Peak 325 from n15no.peaks (1.99, 8.51, 118.06 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.38: HB ILE 61 + H PHE 260 OK 22 96 43 54 3.7-01.0 2627/2.9=11, 1579/4.6=10, 1766/4.3=10, 1769/4.3=10...(9) HG3 PRO 46 + H PHE 60 OK 21 72 43 68 2.6-11.3 1769/4.1=33, 1766/4.1=32, 98/4.5=30 HG3 PRO 46 - H PHE 260 far 11 72 15 - 3.4-03.3 HB3 GLU 40 - H PHE 60 far 10 96 10 - 4.8-20.1 HB ILE 61 - H PHE 60 far 2 96 3 - 5.0-7.1 HB3 PRO 37 - H PHE 60 far 2 92 3 - 5.4-24.7 HB3 PRO 37 - H ASP 74 far 0 98 0 - 9.2-41.0 HB3 GLU 40 - H PHE 260 far 0 96 0 - 9.4-07.5 HB3 GLU 90 - H ASP 74 far 0 57 0 - 9.7-30.5 Violated in 12 structures by 0.78 A. Peak 326 from n15no.peaks (3.09, 8.52, 118.06 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.99: * HB3 PHE 60 + H PHE 60 OK 99 99 100 100 2.5-4.0 3.9=100 HE3 LYS 73 - H ASP 74 poor 18 66 28 - 2.3-7.1 HE3 LYS 73 - H ASP 274 far 2 66 3 - 5.2-09.8 HB3 PHE 70 - H ASP 74 far 0 62 0 - 6.5-9.8 HB3 PHE 60 - H PHE 260 far 0 99 0 - 7.2-05.6 HB3 PHE 70 - H ASP 274 far 0 62 0 - 8.6-03.4 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.39, 8.50, 118.06 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 74 + H ASP 74 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 46 - H PHE 260 far 2 93 3 - 3.8-99.5 HA PRO 46 - H PHE 60 far 0 93 0 - 6.0-13.9 HA PRO 86 - H ASP 74 far 0 98 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.90, 8.52, 118.06 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.49: HA HIS 51 + H PHE 60 OK 49 93 85 61 4.3-6.9 5.4/317=47, 3.0/1522=27 HA ASP 42 - H PHE 60 far 0 81 0 - 7.1-17.0 HA HIS 51 - H PHE 260 far 0 93 0 - 7.2-03.2 HA ASP 42 - H PHE 260 far 0 81 0 - 9.1-02.1 HA ASP 36 - H PHE 60 far 0 87 0 - 9.9-26.2 Violated in 19 structures by 1.03 A. Peak 331 from n15no.peaks (2.03, 8.16, 117.94 ppm; 3.95 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 90 + H SER 88 far 14 95 15 - 4.2-8.8 * HB3 GLU 91 + H SER 88 far 12 95 13 - 2.7-11.7 HB2 GLU 85 + H SER 88 far 2 96 3 - 3.5-9.1 HB3 GLU 90 + H SER 288 far 2 95 3 - 4.7-03.7 HB3 GLU 91 + H SER 288 far 0 95 0 - 6.0-00.4 HB2 GLU 85 + H SER 288 far 0 96 0 - 6.3-98.3 HG3 ARG 78 + H SER 88 far 0 96 0 - 9.4-23.7 Violated in 18 structures by 1.62 A. Peak 335 from n15no.peaks (8.52, 8.51, 117.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * H ASN 38 + H ASN 38 OK 94 94 - 100 Peak 336 from n15no.peaks (7.87, 8.51, 117.23 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.98: * H ALA 39 + H ASN 38 OK 98 99 100 99 1.7-3.5 34=95, 4.4/338=36, 2.9/1530=34, 4.4/1787=33...(10) H ALA 39 - H ASN 238 far 0 99 0 - 5.0-12.2 Violated in 2 structures by 0.01 A. Peak 337 from n15no.peaks (4.43, 8.51, 117.23 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 37 + H ASN 38 OK 100 100 100 100 2.7-3.6 2348=100, 2.3/342=49, 2.3/2354=46, 3.6/340=18...(9) HA PRO 37 - H ASN 238 far 0 100 0 - 5.2-11.5 HA PHE 41 - H ASN 38 far 0 75 0 - 5.2-10.8 HB3 SER 100 - H ASN 38 far 0 100 0 - 5.3-62.4 HA PHE 41 - H ASN 238 far 0 75 0 - 8.2-08.0 HB3 SER 100 - H ASN 238 far 0 100 0 - 9.5-46.0 Violated in 18 structures by 0.19 A. Peak 338 from n15no.peaks (2.78, 8.51, 117.23 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: * HB3 ASN 38 + H ASN 38 OK 95 99 100 95 2.2-3.8 1788=63, 1.8/1787=61, 4.4/336=33, 5.8/1530=16...(9) HB3 ASN 38 - H ASN 238 far 0 99 0 - 6.6-12.7 HG3 GLU 93 - H ASN 238 far 0 65 0 - 6.8-66.5 Violated in 6 structures by 0.08 A. Peak 340 from n15no.peaks (3.86, 8.51, 117.23 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: HD2 PRO 37 + H ASN 38 OK 94 100 98 97 2.6-4.4 3.6/2348=61, 3.0/342=54, 3.0/2354=51, 5.6=29...(11) * HD3 PRO 37 + H ASN 38 OK 94 100 98 97 3.8-4.8 3.6/2348=61, 3.0/342=54, 3.0/2354=51, 5.6=29...(11) HD2 PRO 43 - H ASN 38 poor 11 86 35 36 3.4-12.4 398/2354=27, 2346/342=8, 2051/5.0=4 HB2 SER 100 - H ASN 38 far 0 96 0 - 5.4-62.1 HD3 PRO 37 - H ASN 238 far 0 100 0 - 6.6-11.8 HD2 PRO 43 - H ASN 238 far 0 86 0 - 7.4-10.6 HD2 PRO 37 - H ASN 238 far 0 100 0 - 7.5-13.6 HA THR 64 - H ASN 38 far 0 99 0 - 8.9-29.5 HA LEU 79 - H ASN 38 far 0 98 0 - 9.7-41.6 Violated in 2 structures by 0.06 A. Peak 341 from n15no.peaks (4.72, 8.51, 117.23 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.96: * HA ASN 38 + H ASN 38 OK 96 96 100 100 2.3-2.9 3.0=100 HA ASN 38 - H ASN 238 far 0 96 0 - 8.0-11.8 HA PHE 60 - H ASN 38 far 0 100 0 - 8.0-23.4 HA TYR 59 - H ASN 38 far 0 100 0 - 9.6-26.1 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (1.98, 8.51, 117.23 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 37 + H ASN 38 OK 100 100 100 100 1.8-4.3 2.3/2348=89, 4.1=85, 1.8/2354=71, 3.0/340=29...(11) HB ILE 61 - H ASN 38 far 10 98 10 - 2.8-20.0 HB3 PRO 37 - H ASN 238 far 2 100 3 - 4.9-10.5 HG3 PRO 46 - H ASN 238 far 2 69 3 - 5.0-07.2 HB3 GLU 40 - H ASN 238 far 0 96 0 - 6.0-08.9 HB3 GLU 40 - H ASN 38 far 0 96 0 - 6.5-9.3 Violated in 3 structures by 0.05 A. Peak 343 from n15no.peaks (2.88, 8.51, 117.23 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.98: * HB2 ASN 38 + H ASN 38 OK 98 98 100 100 2.1-3.8 1787=98, 1.8/338=85, 4.4/336=43, 5.8/1530=22...(10) HB2 ASN 38 - H ASN 238 far 0 98 0 - 6.2-12.2 HB3 ASN 65 - H ASN 38 far 0 100 0 - 7.1-24.1 HB3 TYR 101 - H ASN 38 far 0 95 0 - 7.4-66.1 HB3 TYR 101 - H ASN 238 far 0 95 0 - 8.6-43.1 Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (2.32, 8.51, 117.23 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 37 + H ASN 38 OK 100 100 100 100 1.8-4.7 4.1=100 HB2 PRO 37 - H ASN 238 far 5 100 5 - 5.8-11.8 HB2 PRO 43 - H ASN 238 far 3 57 5 - 4.1-07.3 HB2 PRO 43 - H ASN 38 lone 1 57 45 5 4.1-16.0 3.0/340=4 HG2 GLU 93 - H ASN 238 far 0 90 0 - 8.0-66.5 Violated in 2 structures by 0.01 A. Peak 348 from n15no.peaks (4.58, 8.24, 116.30 ppm; 3.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 349 from n15no.peaks (8.26, 8.24, 116.30 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 350 from n15no.peaks (4.29, 8.24, 116.30 ppm; 4.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 351 from n15no.peaks (4.38, 8.24, 116.30 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 352 from n15no.peaks (1.22, 8.24, 116.30 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 353 from n15no.peaks (4.78, 8.24, 116.30 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 355 from n15no.peaks (4.01, 8.19, 115.81 ppm; 3.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 356 from n15no.peaks (3.88, 8.19, 115.81 ppm; 3.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 357 from n15no.peaks (4.77, 8.19, 115.81 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 358 from n15no.peaks (4.47, 8.19, 115.81 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 359 from n15no.peaks (8.20, 8.19, 115.81 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 360 from n15no.peaks (4.00, 8.14, 115.68 ppm; 3.41 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 97 + H SER 100 far 2 99 3 - 4.8-10.0 HA3 GLY 97 + H SER 300 far 0 99 0 - 7.4-86.3 HA LYS 77 + H SER 100 far 0 68 0 - 8.1-42.2 Violated in 20 structures by 5.47 A. Peak 361 from n15no.peaks (8.16, 8.14, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * H SER 100 + H SER 100 OK 93 93 - 100 Peak 362 from n15no.peaks (3.84, 8.14, 115.68 ppm; 3.70 A): 2 out of 11 assignments used, quality = 0.98: * HB2 SER 100 + H SER 100 OK 91 94 100 97 2.4-4.1 3.9=82, 232/2.9=67, 83/4.6=33, 7.0/377=14 HA3 GLY 99 + H SER 100 OK 78 78 100 100 2.1-3.5 3.6=100 HD2 PRO 37 - H SER 100 far 0 73 0 - 5.3-63.2 HD3 PRO 37 - H SER 100 far 0 73 0 - 5.7-63.1 HB2 SER 100 - H SER 300 far 0 94 0 - 6.1-89.0 HA3 GLY 99 - H SER 300 far 0 78 0 - 6.7-90.4 HD2 PRO 43 - H SER 100 far 0 99 0 - 7.0-64.2 HD2 PRO 37 - H SER 300 far 0 73 0 - 7.3-46.3 HD3 PRO 37 - H SER 300 far 0 73 0 - 7.7-45.0 HD2 PRO 43 - H SER 300 far 0 99 0 - 7.8-49.8 HA3 GLY 48 - H SER 100 far 0 98 0 - 8.5-59.2 Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (4.49, 8.14, 115.68 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 100 + H SER 100 OK 100 100 100 100 2.3-2.9 2.9=100 HA SER 100 - H SER 300 far 2 100 3 - 4.3-89.4 HA SER 72 - H SER 300 far 0 62 0 - 7.7-73.6 HA SER 88 - H SER 100 far 0 96 0 - 9.2-30.0 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (4.77, 8.14, 115.68 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 366 from n15no.peaks (8.21, 8.19, 114.65 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 367 from n15no.peaks (4.72, 8.19, 114.65 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 368 from n15no.peaks (-0.38, 8.19, 114.65 ppm; 2.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 371 from n15no.peaks (4.33, 8.48, 110.48 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 372 from n15no.peaks (4.01, 8.48, 110.48 ppm; 3.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 373 from n15no.peaks (8.49, 8.48, 110.48 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 374 from n15no.peaks (8.47, 8.45, 109.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: * H GLY 99 + H GLY 99 OK 85 85 - 100 Peak 375 from n15no.peaks (4.00, 8.45, 109.94 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: HA3 GLY 97 + H GLY 99 far 15 100 15 - 3.4-6.8 HA3 GLY 97 + H GLY 299 far 2 100 3 - 4.9-89.8 Violated in 20 structures by 2.65 A. Peak 376 from n15no.peaks (4.54, 8.45, 109.94 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.96: * HA MET 98 + H GLY 99 OK 96 96 100 100 2.1-3.5 3.6=100 HA TYR 101 - H GLY 299 far 5 90 5 - 5.2-84.8 HA ARG 58 - H GLY 99 far 0 87 0 - 5.8-54.9 HA TYR 101 - H GLY 99 far 0 90 0 - 5.9-9.2 HA MET 98 - H GLY 299 far 0 96 0 - 8.7-91.2 HA LEU 45 - H GLY 299 far 0 98 0 - 9.1-54.5 Violated in 0 structures by 0.00 A. Peak 377 from n15no.peaks (8.15, 8.45, 109.94 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.71: * H SER 100 + H GLY 99 OK 71 95 100 74 1.9-4.0 4.5=68, 1848/4.7=10, 362/7.0=9 H GLY 97 - H GLY 99 far 10 98 10 - 4.4-7.9 H GLY 97 - H GLY 299 far 2 98 3 - 4.0-91.2 H ALA 95 - H GLY 99 far 0 93 0 - 6.6-14.8 H SER 100 - H GLY 299 far 0 95 0 - 7.2-89.4 H ALA 95 - H GLY 299 far 0 93 0 - 7.6-88.7 H SER 88 - H GLY 99 far 0 85 0 - 8.1-27.5 H THR 68 - H GLY 99 far 0 57 0 - 8.7-45.5 Violated in 7 structures by 0.01 A. Peak 378 from n15no.peaks (8.05, 8.16, 107.28 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.26: * H ALA 96 + H GLY 97 OK 26 68 100 39 2.0-4.5 4.6=38 HE1 HIS 51 - H GLY 297 far 2 90 3 - 4.0-60.9 HE1 HIS 51 - H GLY 97 far 0 90 0 - 5.0-46.7 H ARG 94 - H GLY 97 far 0 95 0 - 5.4-10.8 H ALA 96 - H GLY 297 far 0 68 0 - 8.0-96.1 Violated in 16 structures by 0.77 A. Peak 379 from n15no.peaks (8.17, 8.16, 107.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H GLY 97 + H GLY 97 OK 97 97 - 100 Peak 380 from n15no.peaks (4.00, 8.16, 107.28 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.98: * HA3 GLY 97 + H GLY 97 OK 98 98 100 100 2.3-2.9 2.9=100 HA3 GLY 97 - H GLY 297 far 2 98 3 - 4.5-94.5 HA LYS 73 - H GLY 297 far 0 60 0 - 6.1-78.3 HB3 SER 83 - H GLY 297 far 0 94 0 - 7.7-79.1 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (4.29, 8.16, 107.28 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.83: * HA ALA 96 + H GLY 97 OK 83 83 100 100 2.1-3.6 3.6=100 HA GLU 40 - H GLY 97 far 0 99 0 - 6.3-58.2 HA VAL 102 - H GLY 297 far 0 100 0 - 6.7-79.6 HA ALA 96 - H GLY 297 far 0 83 0 - 7.3-97.5 HA ALA 39 - H GLY 97 far 0 88 0 - 7.6-58.9 HA ALA 39 - H GLY 297 far 0 88 0 - 8.2-58.2 HA PRO 43 - H GLY 297 far 0 83 0 - 9.0-55.0 HA LEU 82 - H GLY 297 far 0 100 0 - 9.9-78.6 Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (1.45, 8.16, 107.28 ppm; 4.02 A): 1 out of 11 assignments used, quality = 0.80: * QB ALA 96 + H GLY 97 OK 80 80 100 100 1.9-3.6 3.6=100 QB ALA 92 - H GLY 97 far 7 98 8 - 4.9-11.3 QB ALA 55 - H GLY 297 far 0 78 0 - 5.8-43.0 QB ALA 55 - H GLY 97 far 0 78 0 - 5.9-35.7 QB ALA 96 - H GLY 297 far 0 80 0 - 7.3-65.3 QB ALA 39 - H GLY 297 far 0 63 0 - 7.7-30.5 QB ALA 39 - H GLY 97 far 0 63 0 - 7.9-50.1 HG2 LYS 77 - H GLY 97 far 0 65 0 - 8.5-38.3 HB3 ARG 52 - H GLY 97 far 0 93 0 - 8.7-47.0 HB2 LEU 79 - H GLY 297 far 0 100 0 - 8.8-75.4 QB ALA 92 - H GLY 297 far 0 98 0 - 9.0-59.6 Violated in 0 structures by 0.00 A. Peak 386 from n15no.peaks (4.75, 8.16, 107.28 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 38 + H GLY 97 far 0 88 0 - 8.8-60.2 HA ASN 38 + H GLY 297 far 0 88 0 - 9.8-58.6 Violated in 20 structures by 30.75 A. Peak 389 from n15no.peaks (9.29, 9.29, 130.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: * H LEU 54 + H LEU 54 OK 72 72 - 100 Peak 390 from n15no.peaks (4.97, 9.29, 130.48 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.71: * HA CYS 53 + H LEU 54 OK 71 71 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (8.38, 9.29, 130.48 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.79: * H ALA 55 + H LEU 54 OK 79 79 100 100 2.4-2.8 798=90, 802/3.6=47, 1569/4.0=46, 803/4.4=37...(10) HE1 HIS 69 - H LEU 54 far 1 43 3 - 3.4-12.9 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (1.72, 9.29, 130.48 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.45: * HG LEU 54 + H LEU 54 OK 45 45 100 99 1.7-4.4 2.9/393=62, 5.2=47, ~1354=38, 755/3.0=36...(10) HD3 LYS 67 - H LEU 54 far 0 63 0 - 8.5-14.1 HG3 ARG 94 - H LEU 254 far 0 80 0 - 8.9-78.1 HD3 LYS 76 - H LEU 54 far 0 47 0 - 9.3-17.8 Violated in 9 structures by 0.07 A. Peak 393 from n15no.peaks (1.87, 9.29, 130.48 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.75: * HB3 LEU 54 + H LEU 54 OK 75 76 100 100 2.0-3.6 4.0=96, 2.9/392=58, 1569/391=45, 1719/3.6=30...(12) HB3 HIS 75 - H LEU 54 far 1 55 3 - 4.9-14.6 HB3 LEU 66 - H LEU 54 far 0 80 0 - 6.4-9.5 HB2 ARG 78 - H LEU 54 far 0 51 0 - 6.6-19.5 HB3 ARG 94 - H LEU 254 far 0 80 0 - 7.2-78.3 HB2 GLU 40 - H LEU 254 far 0 39 0 - 9.0-98.3 HB3 LYS 67 - H LEU 54 far 0 43 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.15, 9.29, 130.48 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.92: HA ALA 55 + H LEU 54 OK 71 75 100 96 5.0-5.3 3.0/391=64, 5.7=38, 2.1/398=30, 6.1/393=28...(10) * HA LEU 54 + H LEU 54 OK 71 71 100 100 2.7-2.9 3.0=100 HB THR 68 - H LEU 54 far 0 69 0 - 7.4-13.7 HA GLU 93 - H LEU 254 far 0 55 0 - 8.2-80.7 HA ARG 78 - H LEU 54 far 0 55 0 - 8.5-20.9 HA LEU 50 - H LEU 54 far 0 76 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 396 from n15no.peaks (0.88, 9.29, 130.48 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.78: * QD2 LEU 54 + H LEU 54 OK 78 78 100 100 1.8-4.2 4.4=100 QD2 LEU 82 - H LEU 54 far 1 55 3 - 5.8-20.0 QG2 VAL 102 - H LEU 54 far 0 80 0 - 6.9-45.8 QG1 VAL 102 - H LEU 54 far 0 76 0 - 8.9-45.9 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (2.77, 9.29, 130.48 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.76: * HB3 CYS 53 + H LEU 54 OK 76 76 100 100 3.2-4.4 4.2=100 HG3 GLU 93 - H LEU 254 far 0 75 0 - 6.1-83.4 HB2 ASP 74 - H LEU 54 far 0 79 0 - 8.4-18.1 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (1.42, 9.29, 130.48 ppm; 4.58 A): 3 out of 5 assignments used, quality = 0.89: QB ALA 55 + H LEU 54 OK 70 71 100 99 4.0-4.3 2.9/391=75, 5.9=47, 1721/4.0=45, 2.1/394=42...(9) QB ALA 57 + H LEU 54 OK 50 63 88 91 5.1-6.3 2654/3.0=49, ~2653=47, 1722/4.0=26, ~2418=22...(8) HB3 ARG 52 + H LEU 54 OK 23 57 70 58 5.2-7.1 755/4.6=43, 7.9=19, 739/7.8=10 HG2 ARG 78 - H LEU 54 far 2 65 3 - 6.1-17.4 QB ALA 39 - H LEU 54 far 0 77 0 - 10.0-26.4 Violated in 0 structures by 0.00 A. Peak 400 from n15no.peaks (1.63, 9.29, 130.48 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: HB2 ARG 52 + H LEU 54 far 3 55 5 - 5.8-7.4 HB2 PRO 46 + H LEU 254 far 0 80 0 - 6.4-93.1 HB3 LEU 79 + H LEU 54 far 0 47 0 - 7.1-19.6 HG2 LYS 67 + H LEU 54 far 0 79 0 - 8.8-12.8 HD2 LYS 76 + H LEU 54 far 0 80 0 - 9.2-17.7 Violated in 20 structures by 2.20 A. Peak 402 from n15no.peaks (4.44, 8.99, 123.20 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.88: * HA SER 72 + H LYS 73 OK 88 89 100 98 2.1-3.5 3.6=97, 3.0/406=22, 3.0/406=18, 6.8/1521=14 HA ARG 71 - H LYS 73 far 12 82 15 - 3.7-6.5 HA ARG 71 - H LYS 273 far 0 82 0 - 5.6-09.2 HA SER 72 - H LYS 273 far 0 89 0 - 6.4-10.5 HB3 SER 100 - H LYS 73 far 0 94 0 - 8.1-47.7 HB3 SER 100 - H LYS 273 far 0 94 0 - 8.9-76.3 Violated in 4 structures by 0.00 A. Peak 403 from n15no.peaks (8.99, 8.99, 123.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LYS 73 + H LYS 73 OK 98 98 - 100 Peak 404 from n15no.peaks (1.95, 8.99, 123.20 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 73 + H LYS 73 OK 99 99 100 100 2.6-3.6 3.7=100 HB3 ARG 78 - H LYS 273 far 0 94 0 - 8.4-06.0 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (4.03, 8.99, 123.20 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: * HA LYS 73 + H LYS 73 OK 99 99 100 100 2.7-2.9 3.0=100 HA LYS 77 - H LYS 73 far 0 99 0 - 7.3-9.0 HA3 GLY 97 - H LYS 273 far 0 84 0 - 8.2-76.7 HA LYS 73 - H LYS 273 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (4.20, 8.99, 123.20 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.95: * HB3 SER 72 + H LYS 73 OK 85 86 100 99 1.8-4.5 4.6=90, 3.0/402=78, 624/4.6=23, 7.3/1521=21...(7) HB2 SER 72 + H LYS 73 OK 67 68 100 99 2.2-4.6 4.6=90, 3.0/402=78, 624/4.6=22, 7.3/1521=21...(7) HA ALA 95 - H LYS 273 far 0 65 0 - 6.2-82.6 HA ARG 94 - H LYS 73 far 0 91 0 - 6.2-34.8 HA ALA 92 - H LYS 73 far 0 99 0 - 6.8-31.8 HB2 SER 72 - H LYS 273 far 0 68 0 - 7.7-12.2 HB3 SER 72 - H LYS 273 far 0 86 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (1.66, 8.99, 123.20 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.97: * HG3 LYS 73 + H LYS 73 OK 95 96 100 99 1.7-2.2 4.9=71, 5.2/1521=40, 2282/3.0=36, 628/4.6=35...(14) HG3 LYS 76 + H LYS 73 OK 31 75 65 64 4.2-7.0 2282/3.0=25, ~2682=16, ~1440=9, ~2577=8...(10) HG3 LYS 73 - H LYS 273 far 0 96 0 - 7.7-13.0 HG2 LYS 67 - H LYS 73 far 0 65 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 409 from n15no.peaks (8.50, 8.99, 123.20 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: * H ASP 74 + H LYS 73 OK 99 99 100 100 2.4-2.8 1521=100, 2308/3.7=64, 5.2/408=30, 6.8/402=28...(11) H ASP 74 - H LYS 273 far 0 99 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (4.74, 8.99, 123.20 ppm; 4.77 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + H LYS 73 far 0 93 0 - 10.0-37.7 Violated in 20 structures by 26.04 A. Peak 412 from n15no.peaks (2.90, 8.78, 121.20 ppm; 3.43 A): 2 out of 7 assignments used, quality = 0.83: * HB3 ASN 65 + H ASN 65 OK 70 71 100 99 2.1-3.6 3.9=69, 1.8/416=64, 3.5/1012=42, 3.5/417=40...(13) HB3 ASP 62 + H ASN 65 OK 42 58 93 79 2.5-5.2 3.8/422=32, 2040/414=25, 1882/3.6=23, 1055/417=17...(11) HB3 ASP 62 - H ASN 265 far 0 58 0 - 5.6-07.4 HB2 ASN 38 - H ASN 65 far 0 92 0 - 5.7-25.2 HB3 ASN 65 - H ASN 265 far 0 71 0 - 6.4-07.6 HB2 CYS 53 - H ASN 65 far 0 68 0 - 6.6-11.5 HB2 CYS 53 - H ASN 265 far 0 68 0 - 9.2-00.5 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (8.78, 8.78, 121.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ASN 65 + H ASN 65 OK 98 98 - 100 Peak 414 from n15no.peaks (4.14, 8.78, 121.20 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.96: * HB THR 64 + H ASN 65 OK 96 98 100 97 2.3-2.8 2037=67, 2.1/421=53, 238/240=44, 1045/1012=30...(10) HB THR 68 - H ASN 65 far 7 98 8 - 4.5-6.9 HB THR 64 - H ASN 265 far 0 98 0 - 5.1-10.2 HB THR 68 - H ASN 265 far 0 98 0 - 7.8-07.8 HA LEU 50 - H ASN 65 far 0 86 0 - 9.2-13.0 HA HIS 75 - H ASN 265 far 0 63 0 - 9.3-97.1 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (7.91, 8.78, 121.20 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.96: * H THR 64 + H ASN 65 OK 96 96 100 100 2.6-2.9 240=96, 238/414=52, 242/421=40, 3.6/420=26...(15) H THR 64 - H ASN 265 far 0 96 0 - 7.6-08.6 H PHE 70 - H ASN 65 far 0 99 0 - 7.9-8.9 H GLY 49 - H ASN 65 far 0 98 0 - 9.3-15.7 H PHE 70 - H ASN 265 far 0 99 0 - 9.4-03.2 H GLY 49 - H ASN 265 far 0 98 0 - 9.5-00.8 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (2.74, 8.78, 121.20 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ASN 65 + H ASN 65 OK 99 99 100 100 2.3-3.6 3.9=88, 1.8/412=51, 3.5/1012=50, 3.5/417=47...(14) HB2 ASN 65 - H ASN 265 far 0 99 0 - 6.9-07.8 HG3 GLU 93 - H ASN 65 far 0 82 0 - 7.0-45.9 HB2 ASP 44 - H ASN 265 far 0 99 0 - 7.9-01.3 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (7.15, 8.78, 121.20 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: * HD22 ASN 65 + H ASN 65 OK 98 98 100 100 1.9-4.2 1.7/1012=80, 3.5/416=55, 1054/414=42, 5.4=38...(14) HD22 ASN 65 - H ASN 265 far 5 98 5 - 3.8-07.9 Violated in 2 structures by 0.02 A. Peak 418 from n15no.peaks (4.31, 8.78, 121.20 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 96 + H ASN 65 far 2 99 3 - 4.4-48.0 HA ALA 96 + H ASN 265 far 0 99 0 - 6.9-68.2 HA GLU 40 + H ASN 65 far 0 84 0 - 7.4-24.1 HA ALA 39 + H ASN 65 far 0 98 0 - 8.4-25.6 HA VAL 102 + H ASN 265 far 0 66 0 - 8.5-56.3 Reference assignment not found: HA ASN 65 - H ASN 65 Violated in 20 structures by 10.20 A. Peak 419 from n15no.peaks (7.25, 8.78, 121.20 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.96: * H LEU 66 + H ASN 65 OK 96 96 100 100 2.3-2.7 715=84, 717/3.9=45, 4.4/416=39, 564/572=36...(16) H LEU 66 - H ASN 265 far 0 96 0 - 8.7-06.3 H ARG 58 - H ASN 265 far 0 97 0 - 9.8-02.5 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (3.83, 8.78, 121.20 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.91: HA SER 63 + H ASN 65 OK 80 82 100 97 4.0-4.7 3.6/240=55, 1975/419=37, 1977/572=29, 5.6/421=28...(16) * HA THR 64 + H ASN 65 OK 55 55 100 100 3.5-3.6 3.6=100 HA SER 63 - H ASN 265 far 0 82 0 - 5.8-06.0 HA THR 68 - H ASN 65 far 0 86 0 - 6.8-8.4 HA3 GLY 48 - H ASN 65 far 0 99 0 - 7.6-17.7 HA THR 64 - H ASN 265 far 0 55 0 - 7.6-09.0 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (1.18, 8.78, 121.20 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.98: * QG2 THR 64 + H ASN 65 OK 98 99 100 100 3.0-3.8 2.1/414=81, 4.3=74, 242/240=52, 1049/1012=35...(13) QG2 THR 64 - H ASN 265 far 2 99 3 - 4.0-76.1 Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (7.39, 8.78, 121.20 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.96: H ASP 62 + H ASN 65 OK 96 99 100 98 3.3-4.3 1523/3.9=60, 1792/416=51, 877=27, 3.8/412=25...(14) H ASP 62 - H ASN 265 far 0 99 0 - 6.3-05.3 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (8.22, 8.78, 121.20 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: H GLU 40 + H ASN 65 far 0 74 0 - 8.6-24.0 H GLU 85 + H ASN 265 far 0 100 0 - 8.6-81.8 H GLU 85 + H ASN 65 far 0 100 0 - 8.9-29.9 Violated in 20 structures by 10.19 A. Peak 425 from n15no.peaks (1.00, 8.78, 121.20 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.89: HB2 LEU 66 + H ASN 65 OK 78 80 98 99 4.1-5.2 4.1/419=65, 4.2/572=51, 1.8/1512=49, 6.8/416=30...(15) QG2 ILE 61 + H ASN 65 OK 52 60 88 98 3.4-6.5 4.4/422=53, 1059/417=43, 1050/1012=40, ~1584=33...(15) QG2 ILE 61 - H ASN 265 far 9 60 15 - 3.3-69.7 QD1 LEU 54 - H ASN 265 far 0 71 0 - 6.2-62.4 HB2 LEU 66 - H ASN 265 far 0 80 0 - 8.5-04.1 QD1 LEU 54 - H ASN 65 far 0 71 0 - 8.7-15.8 Violated in 4 structures by 0.03 A. Peak 427 from n15no.peaks (8.80, 8.79, 120.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * H HIS 51 + H HIS 51 OK 96 96 - 100 Peak 428 from n15no.peaks (4.15, 8.79, 120.08 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.97: * HA LEU 50 + H HIS 51 OK 97 97 100 100 2.1-3.6 3.6=100 HA LEU 50 - H HIS 251 far 0 97 0 - 5.9-04.7 HB THR 68 - H HIS 51 far 0 93 0 - 6.5-13.4 HB THR 64 - H HIS 51 far 0 93 0 - 8.4-11.7 HA LEU 54 - H HIS 51 far 0 95 0 - 8.8-11.6 HA GLU 93 - H HIS 51 far 0 75 0 - 9.6-40.5 Violated in 10 structures by 0.00 A. Peak 429 from n15no.peaks (7.28, 8.79, 120.08 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.98: * H LEU 50 + H HIS 51 OK 98 99 100 99 1.9-3.8 593=86, 3.0/428=57, 3.7/431=38, 594/4.4=37...(11) QE PHE 41 - H HIS 51 far 0 91 0 - 5.2-18.7 HZ PHE 41 - H HIS 51 far 0 95 0 - 5.6-21.8 H LEU 50 - H HIS 251 far 0 99 0 - 6.4-03.1 QE PHE 41 - H HIS 251 far 0 91 0 - 7.0-76.2 H ARG 58 - H HIS 51 far 0 75 0 - 8.0-10.4 HZ PHE 41 - H HIS 251 far 0 95 0 - 8.9-96.6 Violated in 9 structures by 0.10 A. Peak 430 from n15no.peaks (3.29, 8.79, 120.08 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HB2 HIS 51 + H HIS 51 OK 99 100 100 99 2.6-4.0 4.0=94, 191/283=44, 4.3/438=40, 5.9/428=27...(11) HB2 HIS 51 - H HIS 251 far 0 100 0 - 9.7-02.4 Violated in 2 structures by 0.01 A. Peak 431 from n15no.peaks (1.24, 8.79, 120.08 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.84: HB2 LEU 50 + H HIS 51 OK 84 84 100 100 1.9-3.9 4.4=86, 3.0/428=73, 3.7/429=60, 3.1/437=55...(12) HG2 ARG 52 - H HIS 51 far 4 72 5 - 4.5-7.9 HB3 LEU 45 - H HIS 251 far 2 99 3 - 5.7-00.6 HB2 LEU 50 - H HIS 251 far 2 84 3 - 3.7-05.0 HB3 LEU 45 - H HIS 51 far 0 99 0 - 6.1-14.2 QG2 THR 68 - H HIS 51 far 0 75 0 - 6.4-13.2 QG2 THR 68 - H HIS 251 far 0 75 0 - 9.2-66.9 Reference assignment not found: HB3 LEU 50 - H HIS 51 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (2.68, 8.79, 120.08 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.75: * HB3 HIS 51 + H HIS 51 OK 75 75 100 100 2.1-3.9 4.0=100 HB3 HIS 51 - H HIS 251 far 0 75 0 - 8.0-04.0 HG3 MET 98 - H HIS 51 far 0 75 0 - 9.9-50.4 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.96, 8.79, 120.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.90: * HD2 HIS 51 + H HIS 51 OK 90 91 100 99 2.1-4.2 283=84, 189/3.6=56, 191/430=52, 192/4.0=48...(10) HD22 ASN 38 - H HIS 51 far 0 99 0 - 9.0-24.8 HD2 HIS 51 - H HIS 251 far 0 91 0 - 9.6-02.3 Violated in 3 structures by 0.01 A. Peak 434 from n15no.peaks (1.58, 8.79, 120.08 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 50 + H HIS 51 OK 100 100 100 100 3.9-4.7 2.1/437=72, 592/429=68, 2.9/431=68, 3.7/428=68...(8) HB2 ARG 52 + H HIS 51 OK 57 72 90 88 4.1-6.3 4.0/438=56, 6.8=27, 7.2/430=23, 8.2/428=16...(8) HG LEU 50 - H HIS 251 far 2 100 3 - 4.6-02.5 HB2 ARG 52 - H HIS 251 far 0 72 0 - 9.4-03.8 Violated in 1 structures by 0.00 A. Peak 435 from n15no.peaks (4.87, 8.79, 120.08 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.91: * HA HIS 51 + H HIS 51 OK 91 91 100 100 2.3-2.9 3.0=100 HA ASP 42 - H HIS 51 far 5 98 5 - 5.0-19.7 HA ASP 36 - H HIS 51 far 0 96 0 - 6.3-28.8 HA ASP 42 - H HIS 251 far 0 98 0 - 6.4-01.4 HA HIS 51 - H HIS 251 far 0 91 0 - 9.5-03.3 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (0.93, 8.79, 120.08 ppm; 4.34 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 50 + H HIS 51 OK 100 100 100 100 2.1-4.7 2.1/437=69, 3.1/431=64, 3.9/428=63, 599/429=59...(13) HG LEU 66 + H HIS 51 OK 44 100 45 98 4.7-6.9 1897/3.0=72, 1896/4.0=58, 1904/1018=53, 2482/4.0=50...(6) QD1 ILE 61 - H HIS 51 far 5 99 5 - 5.0-9.3 QD1 ILE 61 - H HIS 251 far 5 99 5 - 5.0-67.2 QD1 LEU 50 - H HIS 251 far 2 100 3 - 3.6-68.0 HB2 ARG 58 - H HIS 51 far 2 62 3 - 5.8-11.5 QD2 LEU 82 - H HIS 51 far 0 66 0 - 8.6-21.4 QG2 VAL 84 - H HIS 51 far 0 84 0 - 9.3-26.8 QG2 VAL 84 - H HIS 251 far 0 84 0 - 9.7-52.6 HB2 ARG 58 - H HIS 251 far 0 62 0 - 9.7-03.8 Violated in 2 structures by 0.06 A. Peak 437 from n15no.peaks (0.80, 8.79, 120.08 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 50 + H HIS 51 OK 100 100 100 100 3.7-4.6 2663=83, 2385/428=80, 3.1/431=68, 596/429=60...(10) QD2 LEU 50 - H HIS 251 far 5 100 5 - 1.8-69.6 Violated in 4 structures by 0.01 A. Peak 438 from n15no.peaks (8.68, 8.79, 120.08 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.98: H ARG 52 + H HIS 51 OK 98 100 100 98 3.2-4.5 4.7=65, 4.3/430=45, 744/4.0=40, 6.4/433=23...(14) HD21 ASN 65 - H HIS 51 far 0 97 0 - 5.8-11.9 H CYS 53 - H HIS 51 far 0 56 0 - 6.6-7.9 HD21 ASN 65 - H HIS 251 far 0 97 0 - 7.8-04.1 H ARG 52 - H HIS 251 far 0 100 0 - 9.8-01.9 Violated in 16 structures by 0.30 A. Peak 439 from n15no.peaks (2.55, 8.79, 120.08 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.46: * HB2 PHE 60 + H HIS 51 OK 46 93 75 65 3.2-6.9 2278=29, 3.9/1522=25, 1895/436=13, 1.8/2272=10...(7) HB3 TYR 59 - H HIS 51 far 6 86 8 - 5.3-9.5 HB2 HIS 69 - H HIS 51 far 2 97 3 - 5.8-13.4 HB3 TYR 59 - H HIS 251 far 2 86 3 - 5.7-05.1 HB2 PHE 60 - H HIS 251 far 0 93 0 - 7.1-04.8 HB3 ASP 44 - H HIS 51 far 0 99 0 - 8.6-18.4 Violated in 14 structures by 0.85 A. Peak 441 from n15no.peaks (3.05, 8.79, 120.08 ppm; 4.92 A): 0 out of 3 assignments used, quality = 0.00: HB3 PHE 41 + H HIS 51 far 17 100 18 - 4.8-20.5 HB3 PHE 41 + H HIS 251 far 10 100 10 - 3.9-02.3 HB3 TYR 87 + H HIS 251 far 2 98 3 - 4.6-77.2 Violated in 18 structures by 2.39 A. Peak 442 from n15no.peaks (8.95, 8.94, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H CYS 56 + H CYS 56 OK 97 97 - 100 Peak 443 from n15no.peaks (1.41, 8.94, 118.05 ppm; 3.44 A): 2 out of 5 assignments used, quality = 0.98: * QB ALA 55 + H CYS 56 OK 87 89 100 98 2.4-3.1 3.6=85, 2.9/444=51, 5.8/447=20, 5.8/448=20...(11) QB ALA 57 + H CYS 56 OK 83 91 100 91 4.1-4.8 2.9/445=51, 2.1/450=44, 5.5=25, 5.5/447=22...(9) HG2 ARG 78 - H CYS 56 far 0 82 0 - 5.5-18.3 HB3 ARG 52 - H CYS 56 far 0 72 0 - 6.0-8.4 QB ALA 39 - H CYS 56 far 0 97 0 - 8.9-25.0 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (8.37, 8.94, 118.05 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: * H ALA 55 + H CYS 56 OK 98 99 100 98 2.4-2.8 797=91, 801/445=35, 2.9/443=30, 7.3/447=12...(14) HE1 HIS 69 - H CYS 56 far 6 79 8 - 3.5-10.8 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (7.97, 8.94, 118.05 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: * H ALA 57 + H CYS 56 OK 96 97 100 99 1.7-2.6 472=81, 2.9/450=43, 801/444=36, 4.4/447=35...(11) H LYS 67 - H CYS 56 far 0 92 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (4.18, 8.94, 118.05 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.82: * HA CYS 56 + H CYS 56 OK 82 82 100 100 2.9-2.9 3.0=100 HA3 GLY 47 - H CYS 256 far 0 91 0 - 9.2-91.9 Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (2.65, 8.94, 118.05 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.93: * HB2 CYS 56 + H CYS 56 OK 93 94 100 99 2.5-3.9 4.0=88, 1.8/448=73, 4.4/445=43, 2017/2250=34...(9) HG3 MET 98 - H CYS 256 far 0 100 0 - 5.7-66.3 HG3 MET 98 - H CYS 56 far 0 100 0 - 7.7-49.9 Violated in 1 structures by 0.00 A. Peak 448 from n15no.peaks (3.23, 8.94, 118.05 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.92: * HB3 CYS 56 + H CYS 56 OK 92 92 100 100 2.1-2.8 4.0=94, 1.8/447=77, 4.4/445=45, 2016/2250=33...(9) HD3 ARG 78 - H CYS 56 far 0 62 0 - 8.3-19.9 HD3 ARG 71 - H CYS 56 far 0 98 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (2.90, 8.94, 118.05 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.76: * HB2 CYS 53 + H CYS 56 OK 76 77 100 98 2.4-4.3 1.8/2253=60, 477/472=56, 2250=54, 2017/447=47...(8) HB3 TYR 101 - H CYS 56 far 2 94 3 - 5.7-51.9 HB3 ASN 65 - H CYS 56 far 0 64 0 - 8.6-13.7 HB3 ASN 65 - H CYS 256 far 0 64 0 - 9.4-98.7 HB3 ASP 74 - H CYS 56 far 0 98 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.88, 8.94, 118.05 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.79: HA ALA 57 + H CYS 56 OK 79 79 100 99 3.8-4.7 2143=81, 2.9/445=77, 2.1/443=44, 6.2/447=31...(8) HA LEU 79 - H CYS 56 far 0 99 0 - 7.1-19.2 HB2 SER 100 - H CYS 56 far 0 67 0 - 7.7-54.9 HB3 SER 88 - H CYS 256 far 0 99 0 - 8.7-85.7 Violated in 6 structures by 0.05 A. Peak 452 from n15no.peaks (8.80, 8.79, 116.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * H ILE 61 + H ILE 61 OK 95 95 - 100 Peak 453 from n15no.peaks (1.03, 8.79, 116.96 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.96: * QG2 ILE 61 + H ILE 61 OK 95 96 100 99 1.7-2.2 4.0=65, 2.1/454=49, 196/4.6=38, 3.2/456=37...(16) QG2 ILE 61 + H ILE 261 OK 31 96 40 80 1.6-68.6 1576=19, 2.1/454=14, 9/3.0=13, 3.2/457=10...(21) HB2 LEU 66 - H ILE 61 poor 19 95 20 - 4.4-7.6 HB2 LEU 66 - H ILE 261 far 0 95 0 - 6.5-99.8 QB ALA 95 - H ILE 61 far 0 75 0 - 9.7-38.1 Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (1.98, 8.79, 116.96 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.94: * HB ILE 61 + H ILE 61 OK 92 93 100 99 2.8-3.8 4.0=77, 2.1/453=54, 3.0/456=42, 3.0/460=37...(14) HB ILE 61 + H ILE 261 OK 26 93 35 81 1.9-02.0 1579=21, 2.1/453=17, 325/4.6=16, 8/3.0=12...(16) HG3 PRO 46 - H ILE 61 poor 14 64 23 - 4.0-12.2 HG3 PRO 46 - H ILE 261 far 3 64 5 - 4.6-05.3 HB3 GLU 40 - H ILE 61 far 0 91 0 - 5.6-18.9 HB3 PRO 37 - H ILE 61 far 0 96 0 - 6.2-21.4 Violated in 5 structures by 0.02 A. Peak 455 from n15no.peaks (4.72, 8.79, 116.96 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.97: * HA PHE 60 + H ILE 61 OK 96 96 100 100 2.2-2.7 3.6=100 HA PHE 60 + H ILE 261 OK 20 96 38 56 3.2-05.1 2628/4.0=8, 2629/4.6=8, 2627/3.9=8, 3.7/994=8...(14) HA ASN 38 - H ILE 61 far 0 88 0 - 5.8-21.7 HA TYR 59 - H ILE 61 far 0 96 0 - 6.2-6.6 HA TYR 59 - H ILE 261 far 0 96 0 - 6.9-03.1 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (1.33, 8.79, 116.96 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.96: * HG13 ILE 61 + H ILE 61 OK 95 96 100 99 1.7-4.7 4.5=60, 1.8/460=51, 3.0/454=47, 3.2/453=46...(14) HG13 ILE 61 + H ILE 261 OK 24 96 33 76 1.9-04.2 3.2/453=15, 1590=15, 1.8/460=14, 3.0/1579=14...(16) HB3 LEU 50 - H ILE 61 poor 18 89 20 - 4.1-10.6 HB3 LEU 50 - H ILE 261 far 0 89 0 - 5.6-05.4 HG LEU 45 - H ILE 61 far 0 83 0 - 6.0-13.9 HG LEU 45 - H ILE 261 far 0 83 0 - 6.7-05.0 HB3 ARG 58 - H ILE 61 far 0 95 0 - 7.6-9.6 HB3 ARG 58 - H ILE 261 far 0 95 0 - 7.7-01.4 Violated in 6 structures by 0.10 A. Peak 457 from n15no.peaks (3.95, 8.79, 116.96 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.90: * HA ILE 61 + H ILE 61 OK 86 86 100 100 2.7-2.9 3.0=100 HA ILE 61 + H ILE 261 OK 23 86 35 77 2.1-03.4 3.2/453=15, 2155=14, 3.0/1579=14, 9/4.0=12...(17) HA2 GLY 49 - H ILE 61 far 2 88 3 - 5.0-10.1 HA2 GLY 49 - H ILE 261 far 0 88 0 - 8.0-04.5 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (3.08, 8.79, 116.96 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.90: * HB3 PHE 60 + H ILE 61 OK 90 90 100 99 2.0-3.0 1.8/461=69, 4.6=64, 2.5/994=47, 3.9/465=40...(14) HB3 PHE 60 - H ILE 261 poor 13 90 28 52 3.5-03.4 2.5/994=11, 3.0/455=11, 2635/4.0=9, 2270/459=7...(10) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (7.41, 8.79, 116.96 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.85: * H ASP 62 + H ILE 61 OK 85 85 100 100 1.7-3.1 4.6=62, 3.8/466=40, 1591/4.5=36, 1574/4.0=35...(16) H ASP 62 - H ILE 261 poor 19 85 33 68 4.5-04.3 4.4/453=11, 3.6/457=11, 877=11, 1574/4.0=10...(16) Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (1.49, 8.79, 116.96 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.97: * HG12 ILE 61 + H ILE 61 OK 96 96 100 100 2.1-4.4 4.5=77, 1.8/456=68, 3.0/454=55, 3.2/453=52...(15) HG12 ILE 61 + H ILE 261 OK 26 96 35 79 2.9-04.1 3.2/453=17, 1.8/456=17, 3.0/1579=16, 2.1/462=15...(14) HG3 LYS 67 - H ILE 261 far 0 86 0 - 7.8-02.7 QB ALA 96 - H ILE 61 far 0 86 0 - 8.1-42.5 HG3 LYS 67 - H ILE 61 far 0 86 0 - 8.2-11.3 QB ALA 96 - H ILE 261 far 0 86 0 - 9.4-37.5 Violated in 8 structures by 0.06 A. Peak 461 from n15no.peaks (2.56, 8.79, 116.96 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.95: * HB2 PHE 60 + H ILE 61 OK 95 96 100 100 2.3-4.1 4.6=75, 1.8/458=72, 2.5/994=53, 3.9/465=45...(14) HB2 PHE 60 - H ILE 261 poor 19 96 20 - 5.1-02.6 HB3 TYR 59 - H ILE 61 far 0 93 0 - 5.7-7.5 HB3 TYR 59 - H ILE 261 far 0 93 0 - 5.8-05.7 HB2 HIS 69 - H ILE 61 far 0 96 0 - 6.5-10.8 HB2 HIS 69 - H ILE 261 far 0 96 0 - 6.9-99.1 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (0.92, 8.79, 116.96 ppm; 4.13 A): 2 out of 7 assignments used, quality = 0.77: * QD1 ILE 61 + H ILE 61 OK 71 71 100 100 1.7-4.5 4.6=71, 2.1/456=63, 2.1/460=56, 325/3.0=54...(14) QD1 ILE 61 + H ILE 261 OK 22 71 38 81 2.1-68.4 3.1/453=17, 2.1/456=16, 2.1/460=15, 3.2/1579=15...(19) QD1 LEU 50 - H ILE 61 poor 8 81 35 29 3.9-9.6 10/3.0=11, 3.1/2463=6, ~1150=5, 1876/461=4...(8) HG LEU 66 - H ILE 61 far 4 80 5 - 4.8-7.9 HG LEU 66 - H ILE 261 far 2 80 3 - 5.1-98.5 QD1 LEU 50 - H ILE 261 far 0 81 0 - 5.7-69.5 QD2 LEU 82 - H ILE 261 far 0 90 0 - 7.0-56.8 Violated in 9 structures by 0.10 A. Peak 464 from n15no.peaks (2.76, 8.79, 116.96 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.47: * HB2 ASN 65 + H ILE 61 OK 47 51 98 94 2.8-5.8 1.8/2259=54, 2559/4.7=49, 2258=48, 1792/4.6=43...(6) HB2 ASN 65 - H ILE 261 poor 14 51 28 - 4.6-03.5 HB3 ASN 38 - H ILE 61 far 4 86 5 - 5.0-22.6 HB3 CYS 53 - H ILE 61 far 0 91 0 - 7.4-10.3 HB3 CYS 53 - H ILE 261 far 0 91 0 - 8.6-96.6 Violated in 5 structures by 0.14 A. Peak 465 from n15no.peaks (8.52, 8.79, 116.96 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: H PHE 60 + H ILE 61 OK 96 96 100 100 4.3-4.5 4.6=99, 3.9/461=59, 315/4.7=57, 3.9/458=54...(13) H PHE 60 - H ILE 261 far 12 96 13 - 5.1-04.2 H ASN 38 - H ILE 61 far 2 91 3 - 6.1-22.0 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (2.92, 8.79, 116.96 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.76: HB3 ASP 62 + H ILE 61 OK 76 83 95 96 4.1-5.8 875/4.6=52, 1581/4.5=46, 2159/4.6=45, 6.9=29...(9) HB3 ASP 62 - H ILE 261 far 6 83 8 - 5.2-05.2 HB2 ASN 38 - H ILE 61 far 3 61 5 - 4.9-21.9 HB2 CYS 53 - H ILE 61 far 0 89 0 - 7.5-10.5 HB2 CYS 53 - H ILE 261 far 0 89 0 - 8.5-97.8 Violated in 19 structures by 0.64 A. Peak 467 from n15no.peaks (3.88, 7.96, 122.90 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.86: * HA ALA 57 + H ALA 57 OK 86 86 100 100 2.3-2.3 2.9=100 HA LEU 79 - H ALA 57 far 0 95 0 - 8.1-20.3 HB2 SER 100 - H ALA 57 far 0 55 0 - 8.3-56.2 HB3 SER 88 - H ALA 57 far 0 99 0 - 8.8-35.0 HB3 SER 88 - H ALA 257 far 0 99 0 - 9.2-84.9 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (7.96, 7.96, 122.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ALA 57 + H ALA 57 OK 98 98 - 100 Peak 469 from n15no.peaks (1.40, 7.96, 122.90 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 57 + H ALA 57 OK 99 99 100 100 2.4-2.9 2.9=100 QB ALA 39 - H ALA 57 far 0 63 0 - 8.1-24.8 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (7.28, 7.96, 122.90 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.78: * H ARG 58 + H ALA 57 OK 78 80 100 98 2.3-3.2 1327=83, 653/2.9=51, 656/473=28, 2342/4.4=23...(13) Violated in 1 structures by 0.01 A. Peak 471 from n15no.peaks (4.17, 7.96, 122.90 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 91 + H ALA 57 far 0 68 0 - 9.3-37.5 HA3 GLY 47 + H ALA 257 far 0 57 0 - 9.6-92.8 Reference assignment not found: HA CYS 56 - H ALA 57 Violated in 20 structures by 17.87 A. Peak 472 from n15no.peaks (8.95, 7.96, 122.90 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.91: * H CYS 56 + H ALA 57 OK 91 93 100 98 1.7-2.6 445=73, 450/2.9=36, 797/801=32, 4.0/473=31...(11) Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (2.66, 7.96, 122.90 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.68: * HB2 CYS 56 + H ALA 57 OK 68 68 100 100 3.2-4.4 4.4=100 HG3 MET 98 - H ALA 57 far 0 95 0 - 7.3-50.9 HG3 MET 98 - H ALA 257 far 0 95 0 - 7.4-66.3 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (3.22, 7.96, 122.90 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.75: * HB3 CYS 56 + H ALA 57 OK 75 75 100 100 2.8-4.3 4.4=100 HD3 PRO 46 - H ALA 57 far 0 70 0 - 9.0-22.7 HD3 PRO 46 - H ALA 257 far 0 70 0 - 9.1-95.0 HD3 ARG 78 - H ALA 57 far 0 80 0 - 9.4-21.0 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (0.90, 7.96, 122.90 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.69: * QD2 LEU 54 + H ALA 57 OK 69 84 100 83 3.7-5.7 4.9/801=40, 3.9/2418=29, 7.1/477=22, 7.7/472=19...(8) QG1 VAL 102 - H ALA 57 far 2 87 3 - 5.3-47.2 QG2 VAL 102 - H ALA 57 far 2 70 3 - 4.3-47.7 QD2 LEU 82 - H ALA 57 far 0 99 0 - 8.3-20.0 HB2 LEU 45 - H ALA 57 far 0 65 0 - 9.8-22.3 Violated in 14 structures by 0.30 A. Peak 477 from n15no.peaks (2.91, 7.96, 122.90 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.87: * HB2 CYS 53 + H ALA 57 OK 87 90 100 96 2.4-5.3 449/472=49, 2017/4.4=48, 2243/470=42, 2016/4.4=41...(9) HB3 TYR 101 - H ALA 57 far 0 78 0 - 7.4-53.4 HB3 ASP 62 - H ALA 257 far 0 84 0 - 9.9-97.2 Violated in 10 structures by 0.22 A. Peak 478 from n15no.peaks (1.82, 7.96, 122.90 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 86 + H ALA 57 far 0 96 0 - 9.1-32.0 Violated in 20 structures by 17.75 A. Peak 479 from n15no.peaks (1.61, 7.96, 122.90 ppm; 5.25 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 52 - H ALA 57 poor 11 99 23 52 5.7-8.6 7.2/477=34, 90/8.9=16, 8.7/2418=10 HB2 LEU 82 - H ALA 57 far 0 93 0 - 8.6-25.4 HB3 LEU 79 - H ALA 57 far 0 98 0 - 8.7-19.7 HB2 PRO 46 - H ALA 57 far 0 80 0 - 9.1-21.6 Violated in 20 structures by 1.85 A. Peak 480 from n15no.peaks (2.60, 7.96, 122.90 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 42 + H ALA 57 far 0 95 0 - 9.2-25.4 Violated in 20 structures by 12.76 A. Peak 482 from n15no.peaks (2.95, 7.58, 122.86 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.96: * HB3 HIS 69 + H HIS 69 OK 96 97 100 99 2.2-2.8 1.8/483=68, 4.0=62, 2176/490=33, 4.5/487=31...(16) HB2 HIS 75 - H HIS 69 far 2 83 3 - 4.2-8.9 HB2 CYS 53 - H HIS 69 far 2 72 3 - 4.9-9.3 HE3 LYS 67 - H HIS 69 far 1 56 3 - 4.5-8.9 HB2 HIS 75 - H HIS 269 far 0 83 0 - 7.0-01.9 HB3 HIS 69 - H HIS 269 far 0 97 0 - 7.3-05.7 HD2 ARG 94 - H HIS 69 far 0 85 0 - 7.4-39.7 HG SER 63 - H HIS 69 far 0 83 0 - 7.9-10.0 HD2 ARG 52 - H HIS 69 far 0 85 0 - 8.6-14.4 HB3 ASP 62 - H HIS 69 far 0 81 0 - 8.7-11.5 HD2 ARG 58 - H HIS 69 far 0 98 0 - 8.8-13.3 HB3 ASP 62 - H HIS 269 far 0 81 0 - 9.7-03.2 Violated in 0 structures by 0.00 A. Peak 483 from n15no.peaks (2.55, 7.58, 122.86 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.95: * HB2 HIS 69 + H HIS 69 OK 95 96 100 99 2.4-3.0 1.8/482=76, 4.0=69, 246/487=37, 4.0/495=31...(13) HB2 HIS 69 - H HIS 269 far 0 96 0 - 5.7-06.3 HB2 PHE 60 - H HIS 69 far 0 93 0 - 6.5-8.7 HB3 ASP 44 - H HIS 269 far 0 98 0 - 8.3-93.7 HB2 PHE 60 - H HIS 269 far 0 93 0 - 8.8-99.9 Violated in 1 structures by 0.00 A. Peak 484 from n15no.peaks (4.25, 7.58, 122.86 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.97: * HA HIS 69 + H HIS 69 OK 97 97 100 100 2.8-2.9 2.9=100 HA HIS 69 - H HIS 269 far 5 97 5 - 4.9-07.1 HB2 SER 72 - H HIS 69 far 0 72 0 - 5.5-10.1 HB2 SER 72 - H HIS 269 far 0 72 0 - 5.6-05.8 HA ALA 95 - H HIS 69 far 0 74 0 - 9.7-39.7 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (8.14, 7.58, 122.86 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.2-2.7 851=65, 849/486=46, 850/489=39, 855/487=32...(16) H THR 68 - H HIS 269 far 0 91 0 - 7.0-07.3 H SER 100 - H HIS 69 far 0 97 0 - 8.1-49.5 H MET 98 - H HIS 69 far 0 89 0 - 8.8-46.1 H GLY 97 - H HIS 69 far 0 64 0 - 8.9-45.6 H ALA 95 - H HIS 69 far 0 98 0 - 9.0-39.2 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (4.13, 7.58, 122.86 ppm; 3.55 A): 1 out of 9 assignments used, quality = 0.95: * HB THR 68 + H HIS 69 OK 95 98 100 97 2.8-3.4 2.1/489=58, 2170=48, 849/485=47, ~51=30...(13) HB THR 68 - H HIS 269 far 12 98 13 - 3.8-08.2 HA HIS 75 - H HIS 69 far 0 79 0 - 5.5-11.7 HA ALA 55 - H HIS 69 far 0 97 0 - 7.3-13.7 HB THR 64 - H HIS 69 far 0 98 0 - 7.5-9.3 HA LEU 50 - H HIS 69 far 0 69 0 - 8.0-15.2 HA LEU 54 - H HIS 69 far 0 98 0 - 8.4-12.9 HB THR 64 - H HIS 269 far 0 98 0 - 9.3-06.0 HA HIS 75 - H HIS 269 far 0 79 0 - 9.5-00.1 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.90, 7.58, 122.86 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.96: * H PHE 70 + H HIS 69 OK 96 97 100 99 2.3-2.5 4.6=52, 246/483=44, 4.5/482=40, 855/485=39...(14) H THR 64 - H HIS 69 far 0 98 0 - 7.5-8.7 H PHE 70 - H HIS 269 far 0 97 0 - 7.8-06.1 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.79, 7.58, 122.86 ppm; 3.75 A): 3 out of 9 assignments used, quality = 1.00: HA LYS 67 + H HIS 69 OK 95 97 100 98 3.5-4.2 3.6/485=53, 1985/4.6=34, 5.4/490=28, 2189/491=23...(17) HA PHE 70 + H HIS 69 OK 85 88 100 97 5.0-5.2 3.0/487=58, 3.0/491=46, 1514=42, 3.6/645=32...(10) * HA THR 68 + H HIS 69 OK 74 74 100 100 3.4-3.5 3.6=100 HA THR 68 - H HIS 269 far 0 74 0 - 6.2-09.9 HA SER 63 - H HIS 69 far 0 79 0 - 6.6-7.7 HB3 SER 63 - H HIS 69 far 0 98 0 - 8.0-10.1 HA3 GLY 99 - H HIS 269 far 0 54 0 - 9.3-66.6 HA PHE 70 - H HIS 269 far 0 88 0 - 9.5-03.8 HA LYS 67 - H HIS 269 far 0 97 0 - 9.8-06.3 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (1.21, 7.58, 122.86 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.98: * QG2 THR 68 + H HIS 69 OK 98 98 100 100 2.5-4.3 4.2=84, 2.1/486=78, 857/3.6=61, 51/2.9=58...(18) QG2 THR 68 - H HIS 269 poor 20 98 20 - 3.3-75.1 HB2 LEU 50 - H HIS 69 far 0 96 0 - 6.7-15.0 Violated in 2 structures by 0.04 A. Peak 490 from n15no.peaks (2.84, 7.58, 122.86 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.75: * HA LEU 66 + H HIS 69 OK 75 76 100 98 2.7-3.9 1653=48, 2176/482=47, 2178/2.9=46, 1163/494=40...(12) HA LEU 66 - H HIS 269 far 0 76 0 - 7.2-04.1 Violated in 1 structures by 0.00 A. Peak 491 from n15no.peaks (3.12, 7.58, 122.86 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.96: HB3 PHE 70 + H HIS 69 OK 96 98 100 99 4.3-5.2 1511/487=60, 1510=51, 3.0/1514=50, 643/645=39...(13) HB3 PHE 60 - H HIS 69 far 2 69 3 - 5.7-7.9 HB3 PHE 60 - H HIS 269 far 0 69 0 - 7.6-01.2 HB3 PHE 70 - H HIS 269 far 0 98 0 - 9.5-05.6 Violated in 19 structures by 0.40 A. Peak 492 from n15no.peaks (1.88, 7.58, 122.86 ppm; 4.44 A): 2 out of 14 assignments used, quality = 0.98: * HB3 LYS 67 + H HIS 69 OK 88 89 100 98 4.7-5.5 4.6/485=55, 5.7/489=38, 6.6/490=29, 3.0/488=28...(14) HB3 LEU 66 + H HIS 69 OK 85 88 100 97 4.1-5.6 3.0/490=73, 3.1/494=57, ~2178=32, 848/485=29...(9) HB3 ARG 71 - H HIS 69 far 13 85 15 - 4.8-7.1 HB3 HIS 75 - H HIS 69 far 5 96 5 - 5.6-9.8 HB3 LYS 76 - H HIS 69 far 0 81 0 - 6.0-13.7 HB3 ARG 71 - H HIS 269 far 0 85 0 - 6.1-09.0 HB3 LYS 76 - H HIS 269 far 0 81 0 - 6.5-97.4 HB2 ARG 78 - H HIS 69 far 0 94 0 - 7.4-15.1 HB3 HIS 75 - H HIS 269 far 0 96 0 - 8.0-02.1 HB VAL 102 - H HIS 269 far 0 95 0 - 8.4-59.1 HB3 LEU 54 - H HIS 69 far 0 72 0 - 8.7-13.7 HB3 LYS 67 - H HIS 269 far 0 89 0 - 9.7-07.6 HB3 LEU 66 - H HIS 269 far 0 88 0 - 9.8-04.3 HB3 ARG 94 - H HIS 69 far 0 89 0 - 9.8-39.3 Violated in 18 structures by 0.17 A. Peak 494 from n15no.peaks (0.28, 7.58, 122.86 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: * QD1 LEU 66 + H HIS 69 OK 97 97 100 100 3.3-4.3 1910=78, 1163/490=72, 1905/495=52, 3.1/492=34...(17) QD1 LEU 66 - H HIS 269 far 0 97 0 - 7.6-69.5 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (6.21, 7.58, 122.86 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.84: HD2 HIS 69 + H HIS 69 OK 84 85 100 100 2.9-5.0 4.0/482=69, 4.0/483=67, 5.6=54, 1905/494=48...(13) HD2 HIS 69 - H HIS 269 far 0 85 0 - 9.2-03.8 Violated in 18 structures by 0.19 A. Peak 496 from n15no.peaks (4.45, 8.12, 126.99 ppm; 3.09 A): 1 out of 6 assignments used, quality = 0.89: * HA PHE 41 + H ASP 42 OK 89 99 100 90 2.1-3.5 3.6=65, 3.0/500=37, 3.7/505=26, 1712/497=17...(7) HA PRO 37 - H ASP 42 far 5 73 8 - 3.9-14.0 HB3 SER 100 - H ASP 42 far 0 80 0 - 4.8-65.7 HB3 SER 100 - H ASP 242 far 0 80 0 - 5.2-50.2 HA PHE 41 - H ASP 242 far 0 99 0 - 6.8-07.2 HA PRO 37 - H ASP 242 far 0 73 0 - 7.9-06.0 Violated in 5 structures by 0.06 A. Peak 497 from n15no.peaks (2.60, 8.12, 126.99 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: * HB2 ASP 42 + H ASP 42 OK 96 97 100 99 2.6-3.9 4.0=77, 1.8/499=69, 2434/4.8=30, 1712/3.6=30...(9) HB3 ASP 36 - H ASP 42 far 5 99 5 - 4.1-12.9 HB3 ASP 36 - H ASP 242 far 0 99 0 - 8.8-09.4 HB2 ASP 42 - H ASP 242 far 0 97 0 - 9.6-06.9 Violated in 1 structures by 0.01 A. Peak 498 from n15no.peaks (8.13, 8.12, 126.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H ASP 42 + H ASP 42 OK 92 92 - 100 Peak 499 from n15no.peaks (2.38, 8.12, 126.99 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.96: * HB3 ASP 42 + H ASP 42 OK 96 97 100 99 2.1-3.8 4.0=87, 1.8/497=78, 1995/504=29, 1836/500=29...(8) HB3 ASP 42 - H ASP 242 far 0 97 0 - 9.1-07.7 Violated in 1 structures by 0.00 A. Peak 500 from n15no.peaks (3.05, 8.12, 126.99 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 41 + H ASP 42 OK 99 99 100 100 2.8-4.3 3.0/496=70, 4.3=69, 2.4/505=54, 930/4.6=44...(13) HB3 PHE 41 - H ASP 242 far 2 99 3 - 5.2-07.6 HB2 TYR 101 - H ASP 242 far 0 92 0 - 8.1-46.4 HB2 TYR 101 - H ASP 42 far 0 92 0 - 8.3-71.0 Violated in 7 structures by 0.10 A. Peak 501 from n15no.peaks (3.82, 8.12, 126.99 ppm; 4.18 A): 2 out of 8 assignments used, quality = 0.82: HD2 PRO 43 + H ASP 42 OK 70 71 100 99 1.9-4.8 4.8=67, ~2437=49, 4.8/497=44, 4.8/499=43...(9) * HA3 GLY 48 + H ASP 42 OK 40 96 50 83 2.2-15.1 1.8/1560=69, 3.5/862=15, 8.5/507=11, 5.3/1561=11...(6) HA3 GLY 48 - H ASP 242 poor 19 96 20 - 2.2-04.5 HA3 GLY 99 - H ASP 42 far 2 99 3 - 5.3-62.5 HD2 PRO 43 - H ASP 242 far 0 71 0 - 8.7-05.1 HA THR 68 - H ASP 242 far 0 93 0 - 9.3-94.7 HA3 GLY 99 - H ASP 242 far 0 99 0 - 9.3-52.6 HA SER 63 - H ASP 42 far 0 91 0 - 9.3-20.4 Violated in 5 structures by 0.09 A. Peak 502 from n15no.peaks (4.87, 8.12, 126.99 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.97: * HA ASP 42 + H ASP 42 OK 97 97 100 100 2.3-2.9 3.0=100 HA ASP 36 - H ASP 42 far 7 95 8 - 5.1-12.5 HA HIS 51 - H ASP 242 far 2 91 3 - 5.1-00.4 HA HIS 51 - H ASP 42 far 2 91 3 - 5.5-20.8 Violated in 0 structures by 0.00 A. Peak 503 from n15no.peaks (3.58, 8.12, 126.99 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.29: HA2 GLY 48 + H ASP 42 OK 29 63 55 83 2.1-15.4 121/505=45, 1.8/501=31, 3.5/862=17, 8.5/507=14...(8) HA2 GLY 48 - H ASP 242 poor 13 63 20 - 2.8-06.1 HA2 GLY 99 - H ASP 42 far 0 82 0 - 7.0-62.9 HA2 GLY 99 - H ASP 242 far 0 82 0 - 9.8-52.8 Violated in 10 structures by 2.85 A. Peak 504 from n15no.peaks (0.63, 8.12, 126.99 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.78: * QD2 LEU 45 + H ASP 42 OK 78 94 90 92 2.9-8.0 1995/4.0=58, 2007=48, 1996/497=47, 2094/1561=16 QD2 LEU 45 - H ASP 242 far 5 94 5 - 4.0-72.5 QD1 LEU 79 - H ASP 42 far 0 99 0 - 6.9-26.6 Violated in 9 structures by 0.66 A. Peak 505 from n15no.peaks (7.17, 8.12, 126.99 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.93: * QD PHE 41 + H ASP 42 OK 93 93 100 100 1.9-4.5 4.6=84, 2.4/500=80, 3.7/496=72, 121/1560=44...(17) QD PHE 41 - H ASP 242 far 2 93 3 - 4.5-83.1 HD22 ASN 65 - H ASP 42 far 0 66 0 - 9.5-18.6 Violated in 1 structures by 0.01 A. Peak 506 from n15no.peaks (4.62, 8.12, 126.99 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 44 + H ASP 42 far 0 91 0 - 6.7-8.2 HA ASP 44 + H ASP 242 far 0 91 0 - 7.3-02.1 Violated in 20 structures by 2.94 A. Peak 507 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 50 + H ASP 42 OK 65 98 68 99 3.8-17.9 2.1/1578=72, 2386=61, 2384/500=60, 2507/505=45...(9) QD2 LEU 50 - H ASP 242 lone 4 98 23 19 1.8-71.3 2.1/1578=7, 321/4.5=7, 2384/4.7=4, 2104/6.3=1 Violated in 15 structures by 2.50 A. Peak 508 from n15no.peaks (2.23, 7.94, 119.80 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.90: * HB3 GLN 81 + H GLN 81 OK 90 93 100 97 2.1-3.4 3.9=69, 3.0/512=45, 3.0/513=43, 537/4.6=25...(15) HB3 PRO 86 - H GLN 81 far 0 99 0 - 6.4-16.2 HB3 PRO 86 - H GLN 281 far 0 99 0 - 7.6-97.5 HB3 GLN 81 - H GLN 281 far 0 93 0 - 9.5-08.0 Violated in 0 structures by 0.00 A. Peak 509 from n15no.peaks (4.14, 7.94, 119.80 ppm; 3.28 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 100 100 2.8-2.9 2.9=100 HA LYS 80 + H GLN 81 OK 88 90 100 98 3.4-3.5 3.6=78, 3.0/510=48, 3.0/511=21, 3.0/511=21...(17) HA ARG 78 + H GLN 81 OK 33 82 100 40 3.0-4.2 2427=12, 6.8/510=11, 2589/3.9=8, 586/512=5...(8) HA GLU 93 - H GLN 81 far 0 73 0 - 5.3-27.8 HA LYS 80 - H GLN 281 far 0 90 0 - 6.5-05.6 HA GLU 91 - H GLN 81 far 0 100 0 - 7.3-25.6 HA ALA 55 - H GLN 81 far 0 98 0 - 8.4-22.3 HA ARG 78 - H GLN 281 far 0 82 0 - 8.7-07.6 Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.59, 7.94, 119.80 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.98: * H LYS 80 + H GLN 81 OK 98 99 100 98 2.4-2.8 1287=87, 3.0/509=23, 540/4.2=19, 540/4.2=19...(19) H LYS 80 - H GLN 281 far 0 99 0 - 7.6-05.6 QE PHE 70 - H GLN 81 far 0 62 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (1.91, 7.95, 119.80 ppm; 3.80 A): 2 out of 17 assignments used, quality = 1.00: HB2 LYS 80 + H GLN 81 OK 97 100 100 97 3.2-4.3 4.2=76, 4.0/510=47, 3.0/509=26, 2.9/515=17...(16) * HB3 LYS 80 + H GLN 81 OK 97 100 100 97 2.7-3.1 4.2=76, 4.0/510=47, 3.0/509=26, 2.9/515=17...(14) HB2 ARG 78 - H GLN 81 poor 15 76 20 - 4.5-5.9 HB3 LYS 77 - H GLN 81 far 2 99 3 - 5.2-8.1 HB2 LYS 80 - H GLN 281 far 0 100 0 - 6.0-05.3 HB3 GLU 85 - H GLN 81 far 0 96 0 - 6.1-14.1 HB VAL 102 - H GLN 81 far 0 73 0 - 6.4-49.2 HB3 GLU 85 - H GLN 281 far 0 96 0 - 6.5-00.0 HB3 LYS 76 - H GLN 81 far 0 93 0 - 7.0-9.7 HB2 ARG 78 - H GLN 281 far 0 76 0 - 7.1-05.0 HB3 LYS 76 - H GLN 281 far 0 93 0 - 7.4-00.6 HB3 LYS 80 - H GLN 281 far 0 100 0 - 7.7-04.7 HG3 PRO 37 - H GLN 81 far 0 100 0 - 7.9-46.6 HB3 LYS 77 - H GLN 281 far 0 99 0 - 8.0-05.9 HB3 LYS 73 - H GLN 81 far 0 100 0 - 9.2-13.6 HB3 LYS 73 - H GLN 281 far 0 100 0 - 9.5-05.4 HB3 LYS 67 - H GLN 81 far 0 85 0 - 9.6-21.3 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (2.56, 7.94, 119.80 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.98: * HG3 GLN 81 + H GLN 81 OK 98 98 100 100 2.3-3.9 1.8/513=72, 3.0/508=68, 2210=67, 586/2.9=51...(15) HG3 GLN 81 - H GLN 281 far 0 98 0 - 7.7-08.0 HG2 GLU 91 - H GLN 81 far 0 100 0 - 7.7-24.1 HG2 GLU 91 - H GLN 281 far 0 100 0 - 7.8-89.7 Violated in 3 structures by 0.02 A. Peak 513 from n15no.peaks (2.38, 7.94, 119.80 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.91: * HG2 GLN 81 + H GLN 81 OK 91 91 100 100 1.9-4.0 1.8/512=79, 3.0/508=71, 2213=65, 2214/2.9=46...(14) HG2 GLN 89 - H GLN 81 far 2 93 3 - 5.2-24.5 HG3 GLN 89 - H GLN 81 far 0 93 0 - 6.2-24.7 HG2 GLN 89 - H GLN 281 far 0 93 0 - 6.7-93.1 HG3 GLN 89 - H GLN 281 far 0 93 0 - 6.8-93.4 HG2 GLN 81 - H GLN 281 far 0 91 0 - 8.9-06.5 Violated in 3 structures by 0.06 A. Peak 514 from n15no.peaks (7.95, 7.94, 119.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLN 81 + H GLN 81 OK 99 99 - 100 Peak 515 from n15no.peaks (1.48, 7.94, 119.80 ppm; 4.38 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 80 + H GLN 81 OK 97 98 100 99 4.5-5.0 4.8=75, 4.6/510=53, 2.9/511=37, 2.9/511=37...(13) HG2 LYS 80 + H GLN 81 OK 93 94 100 99 3.6-5.3 4.8=75, 4.6/510=53, 2.9/511=37, 2.9/511=37...(13) HD2 LYS 80 + H GLN 81 OK 88 100 100 88 2.7-5.7 543/510=38, 6.1=37, 3.8/511=31, 3.8/511=31...(7) HG3 LYS 80 - H GLN 281 far 0 98 0 - 6.3-03.7 QB ALA 92 - H GLN 81 far 0 80 0 - 6.6-24.5 QB ALA 92 - H GLN 281 far 0 80 0 - 7.1-56.1 HG2 LYS 80 - H GLN 281 far 0 94 0 - 7.2-03.9 HG2 LYS 76 - H GLN 81 far 0 73 0 - 7.4-10.8 HD2 LYS 80 - H GLN 281 far 0 100 0 - 8.3-04.2 HG2 LYS 76 - H GLN 281 far 0 73 0 - 9.0-02.8 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (1.74, 7.94, 119.80 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.92: HG LEU 82 + H GLN 81 OK 92 97 100 95 3.4-4.3 532/4.6=50, 1682/5.7=40, ~2528=28, 2174/6.9=25...(12) HD3 LYS 77 - H GLN 81 far 5 70 8 - 5.0-8.7 HG LEU 82 - H GLN 281 far 0 97 0 - 7.3-05.4 HG3 ARG 94 - H GLN 281 far 0 68 0 - 7.7-88.3 HD3 LYS 77 - H GLN 281 far 0 70 0 - 8.1-07.5 HG3 ARG 94 - H GLN 81 far 0 68 0 - 8.3-30.1 HG LEU 54 - H GLN 81 far 0 100 0 - 9.3-24.5 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (2.97, 7.51, 119.41 ppm; 3.53 A): 1 out of 10 assignments used, quality = 0.96: * HB2 HIS 75 + H HIS 75 OK 96 99 100 97 2.1-3.2 1.8/519=69, 4.0=67, 2028/1280=37, 202/5.7=22...(10) HE3 LYS 76 - H HIS 75 far 10 99 10 - 4.6-6.8 HE3 LYS 67 - H HIS 75 far 0 94 0 - 7.1-14.1 HB2 HIS 75 - H HIS 275 far 0 99 0 - 7.3-05.1 HE3 LYS 76 - H HIS 275 far 0 99 0 - 7.3-05.3 HE3 LYS 67 - H HIS 275 far 0 94 0 - 7.4-00.3 HB3 HIS 69 - H HIS 75 far 0 92 0 - 7.8-11.6 HG SER 63 - H HIS 75 far 0 99 0 - 7.8-18.3 HE3 LYS 80 - H HIS 75 far 0 84 0 - 8.2-14.1 HD2 ARG 94 - H HIS 75 far 0 99 0 - 9.6-35.7 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (7.53, 7.51, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H HIS 75 + H HIS 75 OK 98 98 - 100 Peak 519 from n15no.peaks (1.88, 7.51, 119.41 ppm; 3.40 A): 1 out of 15 assignments used, quality = 0.90: * HB3 HIS 75 + H HIS 75 OK 90 95 100 95 2.1-3.3 1.8/517=68, 4.0=60, 2388/1280=33, 214/5.7=19...(9) HB3 ARG 71 - H HIS 75 poor 18 89 20 - 2.1-8.9 HB3 LYS 77 - H HIS 75 poor 9 57 50 30 4.1-6.8 4.0/826=14, 7.0/1280=11, 7.7/528=4, 1833/4.4=2 HB3 LYS 76 - H HIS 75 far 2 78 3 - 4.7-6.4 HB VAL 102 - H HIS 275 far 0 94 0 - 5.5-65.6 HB2 ARG 78 - H HIS 75 far 0 93 0 - 5.6-8.2 HB3 HIS 75 - H HIS 275 far 0 95 0 - 5.7-06.4 HB3 LYS 67 - H HIS 75 far 0 87 0 - 5.9-11.9 HB3 ARG 71 - H HIS 275 far 0 89 0 - 6.6-07.5 HB3 LYS 67 - H HIS 275 far 0 87 0 - 7.0-01.6 HB3 LEU 54 - H HIS 75 far 0 78 0 - 7.8-18.1 HB VAL 102 - H HIS 75 far 0 94 0 - 8.1-48.6 HB3 LYS 76 - H HIS 275 far 0 78 0 - 8.5-04.0 HB3 LEU 66 - H HIS 75 far 0 92 0 - 9.2-14.2 HB2 ARG 78 - H HIS 275 far 0 93 0 - 9.7-06.7 Violated in 0 structures by 0.00 A. Peak 520 from n15no.peaks (4.09, 7.51, 119.41 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.87: * HA HIS 75 + H HIS 75 OK 87 87 100 100 2.7-2.9 2.9=100 HA HIS 75 - H HIS 275 far 0 87 0 - 7.1-06.1 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (4.39, 7.51, 119.41 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 74 + H HIS 75 OK 99 99 100 100 3.4-3.6 3.6=100 HA PRO 86 - H HIS 75 far 0 96 0 - 8.9-21.9 Violated in 0 structures by 0.00 A. Peak 522 from n15no.peaks (8.50, 7.51, 119.41 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.97: * H ASP 74 + H HIS 75 OK 97 99 100 98 2.4-2.8 309=81, 323/4.4=45, 314/4.4=45, 6.9/517=18...(12) H ASP 74 - H HIS 275 far 0 99 0 - 8.5-08.4 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (2.73, 7.51, 119.41 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASN 65 + H HIS 275 far 0 98 0 - 9.4-98.2 HG3 GLU 93 + H HIS 75 far 0 60 0 - 9.7-34.3 Reference assignment not found: HB2 ASP 74 - H HIS 75 Violated in 20 structures by 16.77 A. Peak 526 from n15no.peaks (4.22, 7.51, 119.41 ppm; 4.50 A): 2 out of 11 assignments used, quality = 0.56: * HB3 SER 72 + H HIS 75 OK 34 99 100 35 1.9-5.0 2677/522=24, 406/8.0=7, 7.7/528=7 HB2 SER 72 + H HIS 75 OK 33 98 100 33 3.4-5.6 2677/522=24, 7.7/528=7, 406/8.0=5 HA HIS 69 - H HIS 75 far 7 70 10 - 5.1-11.4 HA ALA 95 - H HIS 275 far 0 97 0 - 7.8-79.4 HB2 SER 72 - H HIS 275 far 0 98 0 - 8.3-09.9 HA ARG 94 - H HIS 75 far 0 98 0 - 8.5-34.7 HB3 SER 72 - H HIS 275 far 0 99 0 - 8.7-10.6 HA HIS 69 - H HIS 275 far 0 70 0 - 9.3-03.1 HA CYS 56 - H HIS 75 far 0 75 0 - 9.4-17.9 HA ALA 95 - H HIS 75 far 0 97 0 - 9.4-34.6 HA ALA 92 - H HIS 75 far 0 78 0 - 9.8-31.2 Violated in 5 structures by 0.02 A. Peak 527 from n15no.peaks (3.77, 7.51, 119.41 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.26: HA PHE 70 + H HIS 75 OK 26 57 63 72 3.6-8.5 2619/517=48, 261/5.7=32, 2620/519=22 HA LYS 67 - H HIS 75 far 0 80 0 - 6.9-10.4 HA LYS 67 - H HIS 275 far 0 80 0 - 8.6-00.2 HA PHE 70 - H HIS 275 far 0 57 0 - 9.0-03.7 HB3 SER 63 - H HIS 75 far 0 94 0 - 9.7-18.2 Violated in 14 structures by 1.36 A. Peak 528 from n15no.peaks (1.68, 7.51, 119.41 ppm; 4.70 A): 3 out of 11 assignments used, quality = 0.99: HG3 LYS 76 + H HIS 75 OK 89 98 95 95 3.8-6.2 1922/1280=62, 2681/5.7=32, 169/5.8=25, 1923/7.5=23...(12) HG3 LYS 73 + H HIS 75 OK 76 96 100 80 3.9-6.0 5.2/522=48, 7.8/1829=19, 8.7=16, 2282/6.9=14...(8) HD3 LYS 76 + H HIS 75 OK 52 92 68 83 3.8-7.2 6.1/1280=39, 8.4/517=17, 169/5.8=17, 8.4/519=16...(11) HG2 ARG 71 - H HIS 75 far 14 91 15 - 3.8-10.1 HG3 LYS 73 - H HIS 275 far 2 96 3 - 4.9-09.9 HD3 LYS 76 - H HIS 275 far 2 92 3 - 5.2-07.1 HD3 LYS 67 - H HIS 75 far 2 78 3 - 6.1-13.6 HG3 LYS 76 - H HIS 275 far 0 98 0 - 7.4-04.8 HB2 LEU 54 - H HIS 75 far 0 97 0 - 7.4-17.9 HD3 LYS 67 - H HIS 275 far 0 78 0 - 8.3-01.1 HG2 ARG 71 - H HIS 275 far 0 91 0 - 8.4-08.2 Violated in 2 structures by 0.01 A. Peak 530 from n15no.peaks (1.46, 7.51, 119.41 ppm; 4.58 A): 1 out of 13 assignments used, quality = 0.33: HG2 ARG 78 + H HIS 75 OK 33 73 50 89 4.5-6.6 ~2570=51, 1739/2.9=26, ~1738=20, 1.8/2044=18...(11) QB ALA 55 - H HIS 75 far 11 63 18 - 4.4-12.1 QB ALA 92 - H HIS 75 far 0 99 0 - 6.9-25.2 HD2 LYS 80 - H HIS 75 far 0 78 0 - 7.5-11.7 HG3 LYS 67 - H HIS 75 far 0 87 0 - 7.6-12.9 HG2 ARG 78 - H HIS 275 far 0 73 0 - 8.1-06.4 HB2 LEU 79 - H HIS 275 far 0 96 0 - 8.1-05.3 HB2 LEU 79 - H HIS 75 far 0 96 0 - 8.1-10.7 HG3 LYS 80 - H HIS 75 far 0 87 0 - 9.1-13.3 HG2 LYS 80 - H HIS 75 far 0 94 0 - 9.1-12.9 HG3 LYS 67 - H HIS 275 far 0 87 0 - 9.3-99.0 QB ALA 96 - H HIS 75 far 0 87 0 - 9.8-30.1 QB ALA 96 - H HIS 275 far 0 87 0 - 9.9-48.7 Violated in 19 structures by 1.27 A. Peak 531 from n15no.peaks (3.97, 7.51, 119.41 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HB3 SER 83 + H HIS 275 far 0 93 0 - 9.1-02.2 Violated in 20 structures by 99.78 A. Peak 532 from n15no.peaks (1.75, 7.88, 119.21 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 82 + H LEU 82 OK 98 99 100 99 1.8-2.3 1933=59, 2.1/535=55, 1682/3.0=52, 3.0/1684=45...(13) HG LEU 82 - H LEU 282 far 0 99 0 - 8.8-06.9 HG LEU 54 - H LEU 82 far 0 93 0 - 9.5-25.6 Reference assignment not found: HB3 LEU 82 - H LEU 82 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (1.61, 7.88, 119.21 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.95: * HB2 LEU 82 + H LEU 82 OK 92 92 100 100 2.8-3.6 1684=93, 1.8/1685=70, 3.0/532=66, 1683/535=57...(13) HB3 LEU 79 + H LEU 82 OK 35 98 48 75 4.4-6.0 3.0/2519=44, 2530/535=15, 1659=13, 671/4.6=12...(8) HB2 LEU 82 - H LEU 282 far 0 92 0 - 6.7-06.4 HD2 LYS 76 - H LEU 82 far 0 80 0 - 6.8-12.4 HB3 LEU 79 - H LEU 282 far 0 98 0 - 7.3-04.2 HD2 LYS 76 - H LEU 282 far 0 80 0 - 8.1-05.1 HG2 LYS 67 - H LEU 82 far 0 68 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (0.90, 7.88, 119.21 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.98: * QD2 LEU 82 + H LEU 82 OK 98 98 100 100 1.8-3.6 2525=88, 2.1/532=79, 2527/3.0=71, 1683/1684=57...(14) QD2 LEU 82 - H LEU 282 far 0 98 0 - 6.2-73.8 QD2 LEU 54 - H LEU 82 far 0 91 0 - 6.3-22.3 QG1 VAL 102 - H LEU 82 far 0 93 0 - 7.4-42.8 QG2 VAL 102 - H LEU 82 far 0 80 0 - 8.0-40.4 QG2 VAL 102 - H LEU 282 far 0 80 0 - 9.0-33.5 QG1 VAL 102 - H LEU 282 far 0 93 0 - 9.7-32.8 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (4.28, 7.88, 119.21 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.96: * HA LEU 82 + H LEU 82 OK 96 96 100 100 2.8-2.9 3.0=100 HA LEU 82 - H LEU 282 far 0 96 0 - 8.3-08.3 HA ALA 96 - H LEU 282 far 0 63 0 - 9.0-80.0 HA VAL 102 - H LEU 282 far 0 98 0 - 10.0-61.1 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (2.22, 7.88, 119.21 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.76: * HB3 GLN 81 + H LEU 82 OK 76 78 100 98 2.4-3.3 4.7=88, 508/4.6=55, 7.5/1684=21, 7.6/535=20...(10) HB3 PRO 86 - H LEU 282 far 0 99 0 - 6.7-96.2 HB3 PRO 86 - H LEU 82 far 0 99 0 - 7.4-15.2 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (4.14, 7.88, 119.21 ppm; 3.98 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 81 + H LEU 82 OK 99 99 100 100 3.4-3.6 3.6=100 HA LYS 80 + H LEU 82 OK 74 89 100 83 3.5-4.4 5.4/1497=28, 6.1/537=23, 6.9=19, 509/4.6=18...(12) HA ARG 78 - H LEU 82 poor 16 82 33 61 4.6-6.6 5.4/1497=28, 2427/4.6=13, 2589/4.7=10, 2528/535=9...(10) HA GLU 93 - H LEU 82 far 2 68 3 - 5.3-27.1 HA LYS 80 - H LEU 282 far 0 89 0 - 6.1-04.7 HA GLU 91 - H LEU 82 far 0 99 0 - 6.4-25.1 HA ALA 55 - H LEU 82 far 0 97 0 - 6.8-23.9 HA GLN 81 - H LEU 282 far 0 99 0 - 8.4-05.1 HA ARG 78 - H LEU 282 far 0 82 0 - 9.4-07.3 HB THR 68 - H LEU 282 far 0 94 0 - 9.6-92.2 HA GLU 91 - H LEU 282 far 0 99 0 - 9.6-89.1 HB THR 64 - H LEU 282 far 0 94 0 - 9.9-88.2 Violated in 0 structures by 0.00 A. Peak 540 from n15no.peaks (1.91, 7.59, 119.00 ppm; 3.25 A): 2 out of 18 assignments used, quality = 1.00: HB2 LYS 80 + H LYS 80 OK 94 99 100 95 2.1-2.9 4.0=53, 3.8/543=33, 4.2/510=32, 1.8/2205=23...(16) * HB3 LYS 80 + H LYS 80 OK 94 99 100 95 2.1-3.2 4.0=53, 3.8/543=33, 4.2/510=32, 1.8/2205=23...(16) HB2 ARG 78 - H LYS 80 poor 17 74 33 71 4.5-5.2 4.6/577=27, 3.0/541=22, 5.7/547=14, 7.0/544=10...(10) HB3 LYS 76 - H LYS 80 far 5 91 5 - 4.4-7.2 HB3 LYS 77 - H LYS 80 far 0 98 0 - 4.8-6.0 HB2 ARG 78 - H LYS 280 far 0 74 0 - 5.0-05.0 HG3 PRO 37 - H LYS 80 far 0 99 0 - 5.8-45.0 HB2 LYS 80 - H LYS 280 far 0 99 0 - 6.3-03.4 HB3 LYS 67 - H LYS 80 far 0 83 0 - 7.1-19.9 HB VAL 102 - H LYS 80 far 0 71 0 - 7.4-49.2 HB3 GLU 85 - H LYS 80 far 0 95 0 - 7.5-13.6 HB3 GLU 85 - H LYS 280 far 0 95 0 - 7.5-98.2 HB3 LYS 73 - H LYS 80 far 0 99 0 - 7.7-11.5 HB3 LYS 80 - H LYS 280 far 0 99 0 - 8.0-02.9 HB3 LYS 67 - H LYS 280 far 0 83 0 - 8.1-93.9 HB3 HIS 75 - H LYS 80 far 0 69 0 - 8.3-10.2 HB3 LYS 76 - H LYS 280 far 0 91 0 - 8.9-00.5 HB VAL 102 - H LYS 280 far 0 71 0 - 9.4-64.2 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (4.12, 7.59, 119.00 ppm; 3.52 A): 2 out of 12 assignments used, quality = 0.99: * HA LYS 80 + H LYS 80 OK 95 95 100 100 2.7-2.9 3.0=100 HA ARG 78 + H LYS 80 OK 82 98 100 83 3.5-4.3 3.6/577=45, 5.4/547=19, 6.6/544=15, 6.6/548=14...(12) HA GLN 81 - H LYS 80 far 4 58 8 - 5.0-5.4 HA LYS 80 - H LYS 280 far 0 95 0 - 6.0-04.1 HA ARG 78 - H LYS 280 far 0 98 0 - 6.1-06.6 HA HIS 75 - H LYS 80 far 0 98 0 - 6.7-8.1 HA ALA 55 - H LYS 80 far 0 83 0 - 7.3-20.8 HA GLU 91 - H LYS 80 far 0 71 0 - 7.9-25.4 HA HIS 75 - H LYS 280 far 0 98 0 - 8.7-02.9 HB THR 68 - H LYS 280 far 0 90 0 - 9.2-94.4 HA GLN 81 - H LYS 280 far 0 58 0 - 9.6-04.5 HB THR 64 - H LYS 80 far 0 90 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (1.50, 7.59, 119.00 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.68: HD2 LYS 80 + H LYS 80 OK 68 69 100 99 3.1-4.1 1.8/2338=43, ~729=38, ~218=37, 5.9=29...(15) HG2 LYS 76 - H LYS 80 far 5 99 5 - 5.1-8.6 HG2 LYS 76 - H LYS 280 far 0 99 0 - 8.4-02.7 HD2 LYS 80 - H LYS 280 far 0 69 0 - 9.4-02.4 Reference assignment not found: HG3 LYS 80 - H LYS 80 Violated in 8 structures by 0.03 A. Peak 544 from n15no.peaks (1.58, 7.59, 119.00 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.80: * HB3 LEU 79 + H LYS 80 OK 80 81 100 99 2.8-4.0 4.2=72, 579/577=53, 3.0/550=51, 3.1/548=42...(16) HG3 LYS 77 - H LYS 80 far 5 94 5 - 4.6-7.5 HB3 LEU 79 - H LYS 280 far 0 81 0 - 5.9-02.6 HB2 LEU 82 - H LYS 80 far 0 94 0 - 6.1-7.8 HB2 LEU 82 - H LYS 280 far 0 94 0 - 6.7-04.9 Violated in 1 structures by 0.01 A. Peak 546 from n15no.peaks (3.86, 7.59, 119.00 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.97: * HA LEU 79 + H LYS 80 OK 97 97 100 100 3.4-3.5 3.6=100 HA LEU 79 - H LYS 280 far 2 97 3 - 4.9-04.2 HD3 PRO 37 - H LYS 80 far 0 99 0 - 6.0-45.1 HD2 PRO 37 - H LYS 80 far 0 99 0 - 7.6-45.5 HA THR 64 - H LYS 80 far 0 97 0 - 7.7-22.2 HA THR 64 - H LYS 280 far 0 97 0 - 9.5-93.0 HB3 SER 88 - H LYS 80 far 0 85 0 - 9.6-20.4 HB2 SER 100 - H LYS 280 far 0 94 0 - 9.8-70.3 Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (4.00, 7.59, 119.00 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.61: * HA LYS 77 + H LYS 80 OK 61 71 100 85 3.1-4.1 2417=38, 6.8/577=24, 6.8/549=23, 5.4/541=19...(14) HB3 SER 83 - H LYS 80 poor 12 83 55 26 4.6-8.3 4.0/1288=19, 2219/7.0=7 HA LYS 73 - H LYS 80 far 0 74 0 - 6.9-10.3 HB3 SER 83 - H LYS 280 far 0 83 0 - 7.0-04.5 HA LYS 77 - H LYS 280 far 0 71 0 - 8.2-03.7 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (0.75, 7.59, 119.00 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.96: * QD2 LEU 79 + H LYS 80 OK 96 96 100 100 3.4-4.8 2.1/550=85, 3.1/544=78, 5.1=77, 4.7/577=59...(16) QD2 LEU 79 - H LYS 280 far 0 96 0 - 7.0-66.6 QD2 LEU 66 - H LYS 80 far 0 97 0 - 9.9-16.9 Violated in 5 structures by 0.03 A. Peak 549 from n15no.peaks (1.67, 7.59, 119.00 ppm; 4.44 A): 0 out of 9 assignments used, quality = 0.00: HD3 LYS 76 - H LYS 80 far 10 79 13 - 4.6-10.2 HG3 LYS 76 - H LYS 80 poor 5 94 25 22 4.3-8.4 6.8/547=22 HD3 LYS 67 - H LYS 80 far 0 58 0 - 6.7-21.1 HG2 ARG 71 - H LYS 80 far 0 76 0 - 7.0-17.5 HD3 LYS 76 - H LYS 280 far 0 79 0 - 7.7-01.7 HB2 LEU 54 - H LYS 80 far 0 99 0 - 9.4-22.7 HD3 LYS 67 - H LYS 280 far 0 58 0 - 9.5-94.5 HG3 LYS 76 - H LYS 280 far 0 94 0 - 9.7-01.1 HG3 LYS 73 - H LYS 80 far 0 99 0 - 9.8-13.1 Violated in 18 structures by 1.67 A. Peak 550 from n15no.peaks (1.36, 7.59, 119.00 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: * HG LEU 79 + H LYS 80 OK 97 98 100 99 2.2-4.3 3.0/544=67, 2.1/548=60, 1919/577=51, 5.6=41...(10) HG LEU 79 - H LYS 280 far 0 98 0 - 8.1-02.4 Violated in 7 structures by 0.03 A. Peak 551 from n15no.peaks (2.00, 7.59, 119.00 ppm; 3.63 A): 0 out of 9 assignments used, quality = 0.00: HG3 ARG 78 + H LYS 80 far 12 66 18 - 4.1-6.1 HB3 PRO 37 + H LYS 80 far 0 81 0 - 6.0-42.5 HB2 GLU 85 + H LYS 280 far 0 79 0 - 6.3-00.0 HB2 GLU 85 + H LYS 80 far 0 79 0 - 6.5-13.9 HG3 ARG 78 + H LYS 280 far 0 66 0 - 6.8-06.6 HG2 PRO 37 + H LYS 80 far 0 74 0 - 7.2-44.6 HB3 GLU 91 + H LYS 80 far 0 61 0 - 9.2-26.1 HB3 GLU 91 + H LYS 280 far 0 61 0 - 9.3-89.4 HB3 GLU 90 + H LYS 80 far 0 83 0 - 9.8-23.1 Violated in 20 structures by 1.99 A. Peak 552 from n15no.peaks (1.83, 7.59, 119.00 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 86 + H LYS 280 far 0 79 0 - 6.5-97.7 HG2 PRO 86 + H LYS 80 far 0 79 0 - 8.0-16.5 HG3 ARG 71 + H LYS 80 far 0 97 0 - 8.1-17.2 HB3 LEU 54 + H LYS 80 far 0 76 0 - 8.4-22.0 HB3 ARG 71 + H LYS 80 far 0 61 0 - 9.3-16.8 Violated in 20 structures by 5.82 A. Peak 554 from n15no.peaks (7.75, 7.75, 119.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 84 + H VAL 84 OK 100 100 - 100 Peak 555 from n15no.peaks (0.94, 7.75, 119.03 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.87: * QG2 VAL 84 + H VAL 84 OK 87 98 100 89 2.1-3.9 4.0=75, 906/901=41, 6.7/560=15, 104/7.2=12 QG2 VAL 84 - H VAL 284 far 5 98 5 - 4.9-69.0 HB2 ARG 58 - H VAL 284 far 0 88 0 - 7.6-93.7 Violated in 7 structures by 0.07 A. Peak 556 from n15no.peaks (4.25, 7.75, 119.03 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.99: * HA VAL 84 + H VAL 84 OK 99 99 100 100 2.3-2.9 3.0=100 HA ARG 94 - H VAL 284 far 2 62 3 - 2.6-87.5 HA GLN 89 - H VAL 284 far 0 94 0 - 7.0-90.5 HA VAL 84 - H VAL 284 far 0 99 0 - 7.1-02.1 HA ALA 95 - H VAL 284 far 0 90 0 - 7.1-84.2 HA HIS 69 - H VAL 284 far 0 100 0 - 9.1-92.0 HA GLN 89 - H VAL 84 far 0 94 0 - 9.8-17.3 HA ARG 94 - H VAL 84 far 0 62 0 - 9.9-24.4 Violated in 0 structures by 0.00 A. Peak 557 from n15no.peaks (4.39, 7.75, 119.03 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.96: * HA SER 83 + H VAL 84 OK 96 96 100 100 2.1-3.6 3.6=100 HA PRO 86 - H VAL 84 far 0 98 0 - 5.7-8.8 HA PRO 86 - H VAL 284 far 0 98 0 - 6.3-96.4 HA GLU 90 - H VAL 84 far 0 99 0 - 6.7-18.8 HA SER 83 - H VAL 284 far 0 96 0 - 6.9-01.0 HA GLU 90 - H VAL 284 far 0 99 0 - 9.7-92.0 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (2.15, 7.75, 119.03 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.82: * HB VAL 84 + H VAL 84 OK 82 82 100 100 2.4-3.9 3.9=100 HB VAL 84 - H VAL 284 far 2 82 3 - 5.1-02.9 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (8.25, 7.75, 119.03 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.75: * H GLU 85 + H VAL 84 OK 75 75 100 100 1.9-4.4 901=93, 899/3.0=70, 906/555=51, 1847/3.9=45...(8) H GLU 93 - H VAL 284 far 0 78 0 - 5.9-87.8 H GLU 93 - H VAL 84 far 0 78 0 - 8.6-21.1 H GLU 85 - H VAL 284 far 0 75 0 - 8.8-00.3 Violated in 13 structures by 0.12 A. Peak 560 from n15no.peaks (3.97, 7.75, 119.03 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.91: * HB3 SER 83 + H VAL 84 OK 91 93 100 98 1.9-4.4 2223=92, 665/4.6=51, 6.7/555=27, 7.6/901=19...(6) HB3 SER 83 - H VAL 284 far 2 93 3 - 5.5-03.1 Violated in 2 structures by 0.00 A. Peak 561 from n15no.peaks (1.73, 7.75, 119.03 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.59: HG LEU 82 + H VAL 84 OK 46 84 60 91 4.5-8.2 667/4.6=40, 1682/6.6=40, 7.6/2424=25, 1933/7.6=24...(8) HD3 LYS 80 + H VAL 84 OK 23 67 48 72 4.7-9.2 ~868=47, 4.9/1498=31, 8.1/2424=22 HG3 ARG 94 - H VAL 284 far 4 88 5 - 4.4-87.9 HG3 ARG 94 - H VAL 84 far 2 88 3 - 6.3-24.8 HG LEU 82 - H VAL 284 far 2 84 3 - 5.0-03.2 HD3 LYS 77 - H VAL 84 far 0 90 0 - 8.3-15.5 HD3 LYS 80 - H VAL 284 far 0 67 0 - 8.3-03.9 HD3 LYS 77 - H VAL 284 far 0 90 0 - 9.8-07.3 Violated in 15 structures by 0.44 A. Peak 562 from n15no.peaks (1.88, 7.98, 118.48 ppm; 3.09 A): 2 out of 12 assignments used, quality = 0.99: * HB3 LYS 67 + H LYS 67 OK 89 94 100 95 2.1-3.6 3.9=49, 2.9/565=42, 2.9/568=33, 4.6/571=24...(16) HB3 LEU 66 + H LYS 67 OK 87 90 100 97 2.0-3.0 1.8/567=41, 4.2=40, 3.0/1540=31, 4.1/564=29...(17) HB3 LYS 76 - H LYS 67 far 0 86 0 - 5.2-15.7 HB3 HIS 75 - H LYS 67 far 0 99 0 - 6.2-11.9 HB3 LYS 76 - H LYS 267 far 0 86 0 - 6.2-94.7 HB3 ARG 71 - H LYS 67 far 0 86 0 - 7.3-10.2 HB VAL 102 - H LYS 267 far 0 98 0 - 8.0-56.4 HB2 ARG 78 - H LYS 67 far 0 97 0 - 8.8-15.7 HB3 ARG 71 - H LYS 267 far 0 86 0 - 9.0-06.4 HB2 GLU 40 - H LYS 67 far 0 91 0 - 9.1-26.5 HB3 GLU 85 - H LYS 267 far 0 80 0 - 9.3-84.7 HB3 HIS 75 - H LYS 267 far 0 99 0 - 9.3-99.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (3.79, 7.98, 118.48 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 67 + H LYS 67 OK 100 100 100 100 2.7-2.8 3.0=100 HA SER 63 + H LYS 67 OK 86 95 98 93 2.8-4.4 1977=38, 1965/4.2=31, 1975/714=29, 1967/1540=28...(11) HB3 SER 63 - H LYS 67 far 7 96 8 - 4.2-6.2 HA THR 68 - H LYS 67 far 0 92 0 - 5.2-5.4 HA PHE 70 - H LYS 67 far 0 99 0 - 7.1-8.3 HB3 SER 63 - H LYS 267 far 0 96 0 - 9.2-02.6 HA SER 63 - H LYS 267 far 0 95 0 - 9.8-03.0 Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (7.25, 7.98, 118.48 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + H LYS 67 OK 100 100 100 100 2.5-3.0 714=92, 712/4.2=39, 4.1/567=36, 719/1903=35...(17) H LEU 66 - H LYS 267 far 0 100 0 - 9.3-04.5 H ARG 58 - H LYS 67 far 0 92 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (1.64, 7.98, 118.48 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.99: * HG2 LYS 67 + H LYS 67 OK 99 99 100 100 1.9-3.0 1.8/568=57, 1927=53, 1235/3.0=46, 725/564=34...(18) HD2 LYS 76 - H LYS 67 far 0 97 0 - 7.0-17.5 HD2 LYS 76 - H LYS 267 far 0 97 0 - 8.7-96.2 HG2 LYS 67 - H LYS 267 far 0 99 0 - 9.4-05.4 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.98, 7.98, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H LYS 67 + H LYS 67 OK 99 99 - 100 Peak 567 from n15no.peaks (1.01, 7.98, 118.48 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.94: * HB2 LEU 66 + H LYS 67 OK 94 94 100 100 2.5-3.8 4.2=94, 3.0/1540=58, 4.1/564=54, 3.1/570=53...(20) QG2 ILE 61 - H LYS 267 far 2 80 3 - 4.7-66.7 QG2 ILE 61 - H LYS 67 far 0 80 0 - 5.8-9.5 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (1.46, 7.98, 118.48 ppm; 4.14 A): 1 out of 11 assignments used, quality = 0.89: * HG3 LYS 67 + H LYS 67 OK 89 90 100 100 1.7-3.7 1.8/565=89, 162/3.0=71, 1928=63, 2.9/1980=42...(19) HB2 LEU 79 - H LYS 67 far 0 97 0 - 6.7-18.3 QB ALA 96 - H LYS 67 far 0 90 0 - 7.3-35.6 QB ALA 96 - H LYS 267 far 0 90 0 - 7.6-41.6 QB ALA 55 - H LYS 67 far 0 65 0 - 7.6-10.8 HG2 ARG 78 - H LYS 67 far 0 75 0 - 7.6-16.8 QB ALA 92 - H LYS 67 far 0 100 0 - 8.0-31.4 HG3 LYS 67 - H LYS 267 far 0 90 0 - 9.0-05.6 HB3 ARG 52 - H LYS 67 far 0 84 0 - 9.1-11.5 HG2 LYS 80 - H LYS 67 far 0 96 0 - 9.6-22.5 HB2 LEU 79 - H LYS 267 far 0 97 0 - 9.8-95.1 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (2.90, 7.98, 118.48 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.59: * HB3 ASN 65 + H LYS 67 OK 59 84 73 97 5.0-6.4 717/564=68, 3.9/572=52, 6.6/570=28, 6.8/567=27...(8) HB3 ASN 65 - H LYS 267 far 0 84 0 - 7.4-04.1 HB2 ASN 38 - H LYS 67 far 0 98 0 - 7.4-29.1 Violated in 20 structures by 1.20 A. Peak 570 from n15no.peaks (0.75, 7.98, 118.48 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.97: * QD2 LEU 66 + H LYS 67 OK 97 97 100 100 2.2-4.5 2.1/1540=77, 5.0=70, 3.1/567=67, 2.1/1525=63...(20) QD2 LEU 79 - H LYS 67 far 10 97 10 - 3.8-15.0 QD2 LEU 79 - H LYS 267 far 0 97 0 - 6.5-63.2 QD2 LEU 66 - H LYS 267 far 0 97 0 - 8.3-69.5 Violated in 2 structures by 0.00 A. Peak 571 from n15no.peaks (8.14, 7.98, 118.48 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.92: * H THR 68 + H LYS 67 OK 92 94 100 98 2.6-2.9 854=72, 857/565=33, 847/3.0=30, 848/3.9=23...(17) H TYR 87 - H LYS 267 far 0 99 0 - 8.1-82.7 H GLY 48 - H LYS 67 far 0 82 0 - 9.4-17.7 H TYR 87 - H LYS 67 far 0 99 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (8.79, 7.98, 118.48 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.91: H ASN 65 + H LYS 67 OK 91 92 100 99 3.9-4.9 419/564=69, 3.9/569=56, 1512/4.2=33, 425/4.2=30...(11) H ILE 61 - H LYS 67 far 0 97 0 - 6.3-9.2 H ASN 65 - H LYS 267 far 0 92 0 - 7.0-05.3 H HIS 51 - H LYS 67 far 0 99 0 - 7.8-10.3 H ILE 61 - H LYS 267 far 0 97 0 - 8.1-01.0 Violated in 4 structures by 0.02 A. Peak 573 from n15no.peaks (7.57, 7.98, 118.48 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: * QE PHE 70 + H LYS 67 OK 96 99 98 100 3.1-5.2 2.2/575=74, 139/1540=61, 141/1525=51, ~1979=47...(9) H HIS 69 + H LYS 67 OK 93 94 100 100 4.0-4.3 1228/571=75, 490/3.6=70, 494/5.0=43, 489/6.5=32...(12) H HIS 69 - H LYS 267 far 0 94 0 - 9.1-05.0 QE PHE 70 - H LYS 267 far 0 99 0 - 9.1-79.7 H LYS 80 - H LYS 67 far 0 62 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 574 from n15no.peaks (4.10, 7.98, 118.48 ppm; 4.59 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 62 + H LYS 67 far 0 98 0 - 6.6-8.0 HA ASP 62 + H LYS 267 far 0 98 0 - 7.7-01.2 HA HIS 75 + H LYS 67 far 0 96 0 - 7.9-13.2 Violated in 20 structures by 2.55 A. Peak 575 from n15no.peaks (6.51, 7.98, 118.48 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.89: * QD PHE 70 + H LYS 67 OK 89 91 100 98 3.4-5.5 172/1540=50, ~2189=45, 170/3.0=43, 256/5.0=41...(9) QD PHE 70 - H LYS 267 far 0 91 0 - 9.3-79.3 Violated in 7 structures by 0.18 A. Peak 576 from n15no.peaks (4.31, 7.98, 118.48 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 102 + H LYS 267 far 0 67 0 - 7.5-56.6 HA ALA 96 + H LYS 267 far 0 99 0 - 7.9-68.6 HA ALA 96 + H LYS 67 far 0 99 0 - 8.1-44.2 HA GLU 40 + H LYS 67 far 0 86 0 - 8.7-26.6 Reference assignment not found: HA ASN 65 - H LYS 67 Violated in 20 structures by 10.71 A. Peak 577 from n15no.peaks (7.59, 7.84, 118.34 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: * H LYS 80 + H LEU 79 OK 98 99 100 99 2.4-2.7 1288=66, 544/579=44, 550/1919=32, 5.1/586=26...(20) H LYS 80 - H LEU 279 far 0 99 0 - 6.0-04.3 QE PHE 70 - H LEU 79 far 0 63 0 - 6.4-14.1 H HIS 69 - H LEU 79 far 0 98 0 - 9.2-14.8 QE PHE 70 - H LEU 279 far 0 63 0 - 9.5-75.6 H HIS 69 - H LEU 279 far 0 98 0 - 10.0-94.9 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (1.40, 7.84, 118.34 ppm; 3.46 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + H LEU 79 far 7 65 10 - 3.2-14.0 * HG2 LYS 77 + H LEU 79 far 4 78 5 - 4.4-7.1 QB ALA 57 + H LEU 79 far 0 100 0 - 9.1-18.6 HG2 LYS 77 + H LEU 279 far 0 78 0 - 9.2-03.7 Violated in 19 structures by 2.29 A. Peak 579 from n15no.peaks (1.58, 7.84, 118.34 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.82: * HB3 LEU 79 + H LEU 79 OK 82 83 100 100 2.1-3.5 4.0=69, 3.0/585=55, 3.1/586=44, 1.8/588=44...(15) HG3 LYS 77 - H LEU 79 far 5 96 5 - 4.9-7.2 HB3 LEU 79 - H LEU 279 far 0 83 0 - 5.2-04.8 HB2 LEU 82 - H LEU 79 far 0 96 0 - 6.4-8.6 HB2 LEU 82 - H LEU 279 far 0 96 0 - 9.1-07.1 Violated in 1 structures by 0.00 A. Peak 581 from n15no.peaks (1.91, 7.84, 118.34 ppm; 3.75 A): 3 out of 19 assignments used, quality = 0.96: * HB2 ARG 78 + H LEU 79 OK 84 87 100 97 2.3-3.9 3.0/582=54, 4.6=53, 3.9/1558=47, 3.0/588=23...(13) HB2 LYS 80 + H LEU 79 OK 71 99 85 84 4.2-5.5 4.0/577=46, 3.0/584=21, 6.7=17, 7.3/579=13...(16) HB3 LYS 77 + H LEU 79 OK 21 100 25 83 4.8-5.9 4.2/1558=42, 5.8/589=23, 7.3=14, 7.0/2334=13...(12) HB3 LYS 80 - H LEU 79 poor 19 99 23 84 4.2-5.7 4.0/577=46, 3.0/584=21, 6.7=17, 7.3/579=13...(15) HB3 LYS 76 - H LEU 79 poor 17 98 28 61 4.8-5.7 3.0/589=50, 8.0/1558=10, 2263/7.2=8, 6.4/584=4 HB2 LYS 80 - H LEU 279 far 0 99 0 - 5.3-02.2 HB2 ARG 78 - H LEU 279 far 0 87 0 - 5.8-07.2 HB3 HIS 75 - H LEU 79 far 0 83 0 - 6.2-7.7 HB3 LYS 67 - H LEU 79 far 0 93 0 - 6.2-17.6 HB3 GLU 85 - H LEU 279 far 0 99 0 - 6.4-97.1 HB3 LYS 67 - H LEU 279 far 0 93 0 - 6.7-95.0 HB3 LYS 80 - H LEU 279 far 0 99 0 - 6.8-01.6 HB VAL 102 - H LEU 79 far 0 85 0 - 6.9-50.1 HG3 PRO 37 - H LEU 79 far 0 99 0 - 7.2-43.2 HB3 LYS 76 - H LEU 279 far 0 98 0 - 7.9-02.7 HB VAL 102 - H LEU 279 far 0 85 0 - 8.3-62.7 HB3 GLU 85 - H LEU 79 far 0 99 0 - 8.7-15.8 HB3 LYS 73 - H LEU 79 far 0 100 0 - 8.7-10.3 HB3 LYS 77 - H LEU 279 far 0 100 0 - 9.7-02.4 Violated in 1 structures by 0.00 A. Peak 582 from n15no.peaks (2.02, 7.84, 118.34 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.94: * HG3 ARG 78 + H LEU 79 OK 94 96 100 98 1.8-4.2 3.0/1519=63, 767/1558=46, 5.2=44, 1.8/588=32...(13) HB2 GLU 85 - H LEU 279 far 2 99 3 - 4.9-98.8 HG3 ARG 78 - H LEU 279 far 0 96 0 - 6.8-06.2 HB2 GLU 85 - H LEU 79 far 0 99 0 - 7.4-15.6 HG2 PRO 37 - H LEU 79 far 0 99 0 - 8.2-42.9 HB3 GLU 91 - H LEU 79 far 0 94 0 - 8.7-28.5 HB3 GLU 90 - H LEU 79 far 0 100 0 - 10.0-25.4 Violated in 18 structures by 0.11 A. Peak 583 from n15no.peaks (3.86, 7.84, 118.34 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 79 + H LEU 79 OK 99 99 100 100 2.7-2.9 3.0=100 HA THR 64 - H LEU 79 far 0 99 0 - 6.5-20.1 HA LEU 79 - H LEU 279 far 0 99 0 - 7.2-06.4 HD3 PRO 37 - H LEU 79 far 0 100 0 - 7.5-43.2 HB3 SER 88 - H LEU 79 far 0 87 0 - 8.6-22.6 HD2 PRO 37 - H LEU 79 far 0 100 0 - 8.9-43.7 HB2 SER 100 - H LEU 279 far 0 96 0 - 9.0-68.8 HA THR 64 - H LEU 279 far 0 99 0 - 9.2-94.2 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (4.12, 7.84, 118.34 ppm; 4.01 A): 3 out of 14 assignments used, quality = 1.00: * HA ARG 78 + H LEU 79 OK 99 99 100 100 3.5-3.6 3.6=100 HA LYS 80 + H LEU 79 OK 94 97 100 97 5.0-5.3 3.0/577=68, 5.8/579=30, 5.9/586=27, 5.9/587=26...(14) HA HIS 75 + H LEU 79 OK 45 99 55 84 4.3-6.1 2570/582=45, 5.4/589=31, 2416/1558=27, 2572/1519=23...(8) HA LYS 80 - H LEU 279 far 2 97 3 - 4.3-02.9 HA ALA 55 - H LEU 79 far 2 87 3 - 4.9-18.4 HA GLN 81 - H LEU 79 far 0 63 0 - 6.7-7.3 HA ARG 78 - H LEU 279 far 0 99 0 - 6.7-05.3 HB THR 68 - H LEU 279 far 0 93 0 - 7.5-95.5 HA HIS 75 - H LEU 279 far 0 99 0 - 8.3-05.1 HB THR 68 - H LEU 79 far 0 93 0 - 8.4-17.4 HA GLN 81 - H LEU 279 far 0 63 0 - 8.6-03.2 HB THR 64 - H LEU 79 far 0 93 0 - 9.1-20.7 HA GLU 91 - H LEU 79 far 0 76 0 - 9.1-26.1 HA LEU 54 - H LEU 79 far 0 92 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (1.33, 7.84, 118.34 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.80: * HG LEU 79 + H LEU 79 OK 80 81 100 99 1.8-3.4 2.1/586=54, 3.0/579=53, 2.1/587=50, 1919=46...(13) HG LEU 79 - H LEU 279 far 0 81 0 - 7.4-04.6 HG2 ARG 94 - H LEU 79 far 0 100 0 - 9.8-30.6 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (0.62, 7.84, 118.34 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 79 + H LEU 79 OK 99 99 100 100 1.9-4.3 2.1/585=83, 939/3.0=71, 2.1/587=67, 3.1/579=66...(14) QD1 LEU 79 - H LEU 279 far 0 99 0 - 7.3-70.0 Violated in 2 structures by 0.01 A. Peak 587 from n15no.peaks (0.73, 7.84, 118.34 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 99 99 100 100 3.1-3.7 2.1/585=87, 2.1/586=76, 4.7=75, 3.1/579=71...(15) QD2 LEU 79 - H LEU 279 far 0 99 0 - 5.8-68.5 QD2 LEU 66 - H LEU 79 far 0 68 0 - 8.2-15.2 QD2 LEU 66 - H LEU 279 far 0 68 0 - 9.3-59.9 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (1.46, 7.84, 118.34 ppm; 3.60 A): 2 out of 14 assignments used, quality = 0.96: * HB2 LEU 79 + H LEU 79 OK 92 92 100 100 2.6-3.6 1.8/579=74, 4.0=72, 3.0/585=57, 3.1/586=46...(14) HG2 ARG 78 + H LEU 79 OK 58 60 100 96 3.4-5.0 1.8/582=64, 3.0/1519=53, 5.2=34, 5.1/1558=29...(12) HD2 LYS 80 - H LEU 79 far 2 92 3 - 5.0-6.4 HG2 ARG 78 - H LEU 279 far 0 60 0 - 5.2-07.3 HB2 LEU 79 - H LEU 279 far 0 92 0 - 5.9-04.3 HG2 LYS 80 - H LEU 79 far 0 100 0 - 5.9-7.3 HG2 LYS 80 - H LEU 279 far 0 100 0 - 6.2-00.4 HG3 LYS 80 - H LEU 79 far 0 97 0 - 6.2-7.3 HG3 LYS 80 - H LEU 279 far 0 97 0 - 6.8-00.6 HG3 LYS 67 - H LEU 279 far 0 97 0 - 6.9-95.5 QB ALA 92 - H LEU 79 far 0 100 0 - 7.5-23.6 HG3 LYS 67 - H LEU 79 far 0 97 0 - 7.8-17.8 HD2 LYS 80 - H LEU 279 far 0 92 0 - 8.3-01.2 QB ALA 96 - H LEU 79 far 0 97 0 - 8.5-27.6 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (3.70, 7.84, 118.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.64: * HA LYS 76 + H LEU 79 OK 64 65 100 97 3.0-3.8 1963=71, 1656/4.0=46, 2188/587=45, 1657/4.0=43...(9) HA LYS 76 - H LEU 279 far 0 65 0 - 7.5-04.0 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (1.58, 7.28, 118.08 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.96: * HG LEU 50 + H LEU 50 OK 96 99 98 99 1.8-4.3 2103=64, 2.1/599=56, 2.9/594=53, 2.1/596=53...(10) HB2 ARG 52 - H LEU 50 far 10 58 18 - 4.2-6.9 HG LEU 50 - H LEU 250 far 2 99 3 - 4.6-05.0 Violated in 10 structures by 0.17 A. Peak 593 from n15no.peaks (8.80, 7.28, 118.08 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.97: * H HIS 51 + H LEU 50 OK 97 97 100 100 1.9-3.8 429=98, 428/3.0=61, 431/3.7=41, 4.4/594=40...(11) H ILE 61 - H LEU 50 far 2 99 3 - 4.8-10.4 H HIS 51 - H LEU 250 far 0 97 0 - 6.4-03.1 H ILE 61 - H LEU 250 far 0 99 0 - 8.0-04.8 H ASN 65 - H LEU 50 far 0 66 0 - 8.9-13.0 H ASN 65 - H LEU 250 far 0 66 0 - 9.6-01.8 Violated in 6 structures by 0.04 A. Peak 594 from n15no.peaks (1.30, 7.28, 118.08 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.95: * HB3 LEU 50 + H LEU 50 OK 95 95 100 100 2.3-3.8 3.7=95, 2.9/592=59, 3.1/599=49, 3.1/596=47...(11) HG LEU 45 - H LEU 250 far 10 98 10 - 4.2-05.6 HG LEU 45 - H LEU 50 lone 0 98 33 0 3.4-14.9 HB3 LEU 50 - H LEU 250 far 0 95 0 - 5.3-04.8 HG13 ILE 61 - H LEU 250 far 0 79 0 - 5.7-05.1 HG13 ILE 61 - H LEU 50 far 0 79 0 - 6.2-12.5 HB3 ARG 58 - H LEU 50 far 0 64 0 - 7.8-12.3 Violated in 4 structures by 0.01 A. Peak 595 from n15no.peaks (4.14, 7.28, 118.08 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.93: * HA LEU 50 + H LEU 50 OK 93 93 100 100 2.3-2.9 3.0=100 HA LEU 50 - H LEU 250 far 2 93 3 - 5.0-04.7 HB THR 68 - H LEU 50 far 0 97 0 - 8.4-16.1 HB THR 68 - H LEU 250 far 0 97 0 - 8.7-97.8 HA LEU 54 - H LEU 50 far 0 97 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (0.79, 7.28, 118.08 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: * QD2 LEU 50 + H LEU 50 OK 97 97 100 100 1.8-4.4 2.1/592=85, 4.5=79, 319/3.0=79, 2.1/599=76...(10) QD2 LEU 50 - H LEU 250 far 10 97 10 - 2.8-71.5 Violated in 5 structures by 0.05 A. Peak 597 from n15no.peaks (1.21, 7.28, 118.08 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.92: * HB2 LEU 50 + H LEU 50 OK 92 92 100 100 2.6-4.1 3.7=100 HB2 LEU 50 - H LEU 250 far 2 92 3 - 4.6-04.0 QG2 THR 68 - H LEU 250 far 0 96 0 - 7.1-64.5 QG2 THR 68 - H LEU 50 far 0 96 0 - 8.0-15.5 Violated in 8 structures by 0.07 A. Peak 598 from n15no.peaks (7.92, 7.28, 118.08 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.95: * H GLY 49 + H LEU 50 OK 95 96 100 99 1.7-4.6 863=92, 1686/4.5=32, 872/4.8=30, 3.5/2659=22...(9) H GLY 49 - H LEU 250 far 2 96 3 - 5.1-04.5 H THR 64 - H LEU 50 far 0 93 0 - 8.2-12.6 Violated in 6 structures by 0.12 A. Peak 599 from n15no.peaks (0.93, 7.28, 118.08 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.99: * QD1 LEU 50 + H LEU 50 OK 99 99 100 100 1.8-4.3 2.1/592=81, 4.5=71, 2.1/596=68, 3.1/594=65...(13) QD1 LEU 50 - H LEU 250 far 7 99 8 - 4.2-70.1 QD1 ILE 61 - H LEU 250 far 2 99 3 - 4.2-69.2 QD1 ILE 61 - H LEU 50 far 0 99 0 - 6.0-11.1 HB2 ARG 58 - H LEU 50 far 0 61 0 - 6.9-12.8 HG LEU 66 - H LEU 50 far 0 99 0 - 7.0-9.8 HB2 ARG 58 - H LEU 250 far 0 61 0 - 9.7-01.1 QG2 VAL 84 - H LEU 50 far 0 83 0 - 9.9-27.8 Violated in 2 structures by 0.02 A. Peak 600 from n15no.peaks (3.94, 7.28, 118.08 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.83: * HA2 GLY 49 + H LEU 50 OK 83 83 100 100 2.2-3.5 3.5=100 HA ILE 61 - H LEU 50 poor 13 81 45 35 2.6-9.6 10/599=10, 1150/3.7=8, 2155/429=7, 861/863=7...(6) HA ILE 61 - H LEU 250 far 0 81 0 - 6.2-04.2 HA2 GLY 49 - H LEU 250 far 0 83 0 - 6.9-05.2 Violated in 0 structures by 0.00 A. Peak 601 from n15no.peaks (3.62, 7.28, 118.08 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA3 GLY 49 - H LEU 50 Peak 602 from n15no.peaks (1.46, 7.28, 118.08 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 52 + H LEU 50 poor 19 83 23 - 4.5-8.3 QB ALA 92 + H LEU 50 far 0 99 0 - 7.9-38.2 QB ALA 96 + H LEU 50 far 0 89 0 - 8.6-41.4 QB ALA 96 + H LEU 250 far 0 89 0 - 8.8-35.6 HG3 LYS 67 + H LEU 50 far 0 89 0 - 9.9-15.4 Violated in 19 structures by 2.26 A. Peak 607 from n15no.peaks (1.88, 7.64, 117.40 ppm; 3.13 A): 3 out of 19 assignments used, quality = 0.98: HB3 LYS 76 + H LYS 76 OK 84 86 100 97 2.3-3.6 3.7=58, 3.0/612=37, 3.0/1922=29, 4.5/827=26...(16) HB3 HIS 75 + H LYS 76 OK 84 99 100 85 2.3-4.2 1.8/2028=38, 2388=35, 519/1280=34, 4.0/615=20...(9) HB3 LYS 77 + H LYS 76 OK 27 68 58 69 4.1-6.0 3.0/2312=31, 4.0/827=30, 4.2/614=13, 7.0=9...(8) HB3 LYS 67 - H LYS 76 far 2 94 3 - 4.5-13.4 HB3 ARG 71 - H LYS 76 far 2 86 3 - 4.5-10.3 HB3 LYS 67 - H LYS 276 far 0 94 0 - 5.3-99.8 HB3 LYS 73 - H LYS 76 far 0 60 0 - 5.4-5.9 HB3 HIS 75 - H LYS 276 far 0 99 0 - 5.4-04.7 HB2 ARG 78 - H LYS 76 far 0 98 0 - 5.5-7.4 HB2 ARG 78 - H LYS 276 far 0 98 0 - 7.4-05.8 HB VAL 102 - H LYS 276 far 0 98 0 - 7.5-64.7 HB3 ARG 71 - H LYS 276 far 0 86 0 - 7.5-05.8 HB3 LEU 66 - H LYS 76 far 0 90 0 - 8.4-14.6 HB3 LEU 54 - H LYS 76 far 0 73 0 - 8.5-17.6 HB3 ARG 94 - H LYS 76 far 0 91 0 - 8.5-31.3 HB3 GLU 85 - H LYS 76 far 0 80 0 - 8.6-18.8 HB3 LYS 76 - H LYS 276 far 0 86 0 - 8.8-03.1 HB VAL 102 - H LYS 76 far 0 98 0 - 9.4-49.9 HB3 LYS 73 - H LYS 276 far 0 60 0 - 9.4-07.0 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (1.67, 7.64, 117.40 ppm; 3.61 A): 2 out of 11 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 99 99 100 100 1.7-3.8 1.8/612=65, 1922=53, 3.0/2680=42, ~170=33...(20) HD3 LYS 76 + H LYS 76 OK 91 92 100 99 2.1-4.9 1.8/2680=51, 3.0/612=51, 3.0/1922=41, ~2683=28...(21) HD3 LYS 67 - H LYS 76 far 8 76 10 - 4.4-14.6 HG3 LYS 73 - H LYS 76 far 2 99 3 - 5.0-6.6 HG2 ARG 71 - H LYS 76 far 0 90 0 - 5.5-11.2 HD3 LYS 76 - H LYS 276 far 0 92 0 - 5.7-06.2 HG3 LYS 73 - H LYS 276 far 0 99 0 - 6.9-09.1 HD3 LYS 67 - H LYS 276 far 0 76 0 - 7.1-99.3 HG3 LYS 76 - H LYS 276 far 0 99 0 - 7.4-03.9 HB2 LEU 54 - H LYS 76 far 0 100 0 - 7.9-18.3 HG2 ARG 71 - H LYS 276 far 0 90 0 - 9.3-06.5 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (2.96, 7.64, 117.40 ppm; 3.74 A): 2 out of 11 assignments used, quality = 1.00: * HB2 HIS 75 + H LYS 76 OK 95 97 100 97 2.4-4.0 2028=60, 1.8/2388=56, 517/1280=49, 4.0/615=31...(11) HE3 LYS 76 + H LYS 76 OK 93 98 98 98 2.7-5.1 3.0/2680=45, 3.9/612=43, 2261/1302=41, 3.9/1922=37...(13) HE3 LYS 67 - H LYS 76 far 2 81 3 - 5.0-15.8 HE3 LYS 67 - H LYS 276 far 0 81 0 - 5.9-98.5 HG SER 63 - H LYS 76 far 0 97 0 - 6.1-18.7 HE3 LYS 80 - H LYS 76 far 0 63 0 - 6.5-12.3 HB2 HIS 75 - H LYS 276 far 0 97 0 - 7.0-03.5 HD2 ARG 94 - H LYS 76 far 0 98 0 - 7.2-33.5 HE3 LYS 76 - H LYS 276 far 0 98 0 - 8.0-04.5 HB3 HIS 69 - H LYS 76 far 0 100 0 - 8.6-12.5 HB3 HIS 69 - H LYS 276 far 0 100 0 - 10.0-98.6 Violated in 1 structures by 0.00 A. Peak 610 from n15no.peaks (3.70, 7.64, 117.40 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.65: * HA LYS 76 + H LYS 76 OK 65 65 100 100 2.8-2.9 3.0=100 HA LYS 76 - H LYS 276 far 0 65 0 - 8.9-03.9 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (1.49, 7.64, 117.40 ppm; 3.91 A): 1 out of 9 assignments used, quality = 0.94: * HG2 LYS 76 + H LYS 76 OK 94 94 100 100 1.8-3.6 1925=70, 1.8/1922=60, 170/3.0=58, 3.0/2680=50...(18) HD2 LYS 80 - H LYS 76 far 5 93 5 - 5.2-10.3 HG3 LYS 67 - H LYS 76 far 0 85 0 - 5.6-14.0 HG2 LYS 76 - H LYS 276 far 0 94 0 - 6.6-05.5 HG2 LYS 80 - H LYS 76 far 0 73 0 - 6.7-11.2 HG3 LYS 80 - H LYS 76 far 0 85 0 - 7.0-11.6 HG3 LYS 67 - H LYS 276 far 0 85 0 - 7.4-97.3 QB ALA 96 - H LYS 76 far 0 85 0 - 9.4-28.4 QB ALA 96 - H LYS 276 far 0 85 0 - 9.7-47.9 Violated in 1 structures by 0.01 A. Peak 613 from n15no.peaks (4.09, 7.64, 117.40 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: * HA HIS 75 + H LYS 76 OK 87 87 100 100 3.5-3.6 3.6=100 HA HIS 75 - H LYS 276 far 0 87 0 - 6.0-05.1 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (7.53, 7.64, 117.40 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * H HIS 75 + H LYS 76 OK 98 100 100 98 2.4-2.9 1280=90, 517/2028=34, 519/2388=31, 826/827=19...(13) H ARG 78 + H LYS 76 OK 76 99 100 77 3.9-4.4 3.6/2312=35, 4.7/827=31, 768/3.6=19, 7.9=8...(11) HE21 GLN 81 - H LYS 276 far 0 93 0 - 7.3-01.8 H HIS 75 - H LYS 276 far 0 100 0 - 8.3-06.2 H ARG 78 - H LYS 276 far 0 99 0 - 9.0-03.5 HE21 GLN 81 - H LYS 76 far 0 93 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (7.14, 7.64, 117.40 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.62: HD2 HIS 75 + H LYS 76 OK 62 62 100 100 2.5-4.7 4.0/2028=65, 4.0/2388=63, 1964/3.0=56, 5.7/1280=52...(10) QD TYR 87 - H LYS 76 far 2 65 3 - 6.3-20.8 HD2 HIS 75 - H LYS 276 far 0 62 0 - 7.8-03.8 QD TYR 87 - H LYS 276 far 0 65 0 - 7.9-72.6 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (4.43, 7.83, 117.17 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.99: HA ARG 71 + H SER 72 OK 97 100 100 98 2.2-3.6 3.6=81, 3.0/1066=52, 3.0/630=33, 1601/5.2=22...(9) HA SER 72 + H SER 72 OK 60 60 100 100 2.3-2.9 3.0=100 HA SER 72 - H SER 272 far 0 60 0 - 5.1-11.7 HA ARG 71 - H SER 272 far 0 100 0 - 5.1-10.5 HB3 SER 100 - H SER 272 far 0 100 0 - 7.7-73.2 HB3 SER 100 - H SER 72 far 0 100 0 - 8.4-47.8 Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (7.85, 7.83, 117.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: * H SER 72 + H SER 72 OK 85 85 - 100 Peak 624 from n15no.peaks (4.22, 7.83, 117.17 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.98: * HB3 SER 72 + H SER 72 OK 86 100 100 86 2.4-3.7 4.1=70, 406/4.6=14, 7.2/1066=12, 7.4/630=11...(9) HB2 SER 72 + H SER 72 OK 83 96 100 86 2.1-4.0 4.1=70, 7.2/1066=12, 7.4/630=11, 6.4/621=11...(9) HA HIS 69 - H SER 72 far 3 60 5 - 4.2-7.7 HB2 SER 72 - H SER 272 far 0 96 0 - 5.1-12.2 HA ARG 94 - H SER 72 far 0 100 0 - 5.5-36.0 HB3 SER 72 - H SER 272 far 0 100 0 - 6.1-11.6 HA ALA 92 - H SER 72 far 0 90 0 - 6.6-32.7 HA HIS 69 - H SER 272 far 0 60 0 - 7.7-06.7 HA ALA 95 - H SER 72 far 0 95 0 - 7.8-35.4 HA ALA 95 - H SER 272 far 0 95 0 - 8.5-79.5 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (1.85, 7.83, 117.17 ppm; 3.92 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 71 + H SER 72 OK 95 97 100 98 1.7-4.6 4.7=60, 1.8/630=59, 3.8/1066=55, 3.0/621=43...(12) HG3 ARG 71 + H SER 72 OK 92 98 100 94 4.0-4.9 1603/1066=51, 3.0/630=48, 5.2=44, 3.9/621=33...(9) HB3 ARG 71 - H SER 272 far 2 97 3 - 5.1-11.0 HB3 LEU 66 - H SER 72 far 0 95 0 - 5.6-12.6 HG3 ARG 71 - H SER 272 far 0 98 0 - 6.5-10.3 HB3 ARG 94 - H SER 72 far 0 94 0 - 7.5-34.2 HB3 LEU 54 - H SER 72 far 0 100 0 - 9.9-15.8 Violated in 16 structures by 0.10 A. Peak 627 from n15no.peaks (3.79, 7.83, 117.17 ppm; 4.34 A): 1 out of 8 assignments used, quality = 0.84: HA PHE 70 + H SER 72 OK 84 94 93 96 3.2-6.1 3.6/1066=70, 2619/629=29, 6.1/630=28, 5.3/621=27...(10) HA LYS 67 - H SER 72 poor 16 100 25 64 2.6-8.8 1979/7.0=23, 2189/7.6=18, 640/1066=16, 1985/7.9=16...(7) HA THR 68 - H SER 72 far 14 83 18 - 3.9-7.4 HA THR 68 - H SER 272 far 2 83 3 - 5.6-07.5 HA SER 63 - H SER 72 far 0 87 0 - 6.4-14.5 HA3 GLY 99 - H SER 272 far 0 63 0 - 7.1-73.0 HB3 SER 63 - H SER 72 far 0 100 0 - 7.2-16.2 HA PHE 70 - H SER 272 far 0 94 0 - 9.8-07.3 Violated in 11 structures by 0.33 A. Peak 628 from n15no.peaks (1.65, 7.83, 117.17 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.59: HG3 LYS 73 + H SER 72 OK 59 92 100 65 2.8-5.7 408/4.6=35, 7.9=19, 2282/6.3=15, 7.7/624=10...(6) HG3 LYS 76 - H SER 72 poor 13 63 58 35 3.6-7.8 8.1/629=18, 408/4.6=12, 2282/6.3=10 HD2 LYS 76 - H SER 72 far 12 71 18 - 3.9-8.9 HG2 LYS 67 - H SER 72 far 0 83 0 - 6.3-11.7 HG3 LYS 73 - H SER 272 far 0 92 0 - 8.4-09.9 HG3 LYS 76 - H SER 272 far 0 63 0 - 8.8-04.7 HB2 LEU 54 - H SER 72 far 0 88 0 - 9.9-16.4 Violated in 16 structures by 0.30 A. Peak 629 from n15no.peaks (2.96, 7.83, 117.17 ppm; 4.45 A): 1 out of 7 assignments used, quality = 0.55: HB2 HIS 75 + H SER 72 OK 55 100 100 55 2.2-4.8 2619/627=26, 1495/1066=21, 1506/7.6=13, 2027/4.7=8 HE3 LYS 76 - H SER 72 far 5 100 5 - 5.5-8.7 HB2 HIS 75 - H SER 272 far 2 100 3 - 3.8-08.3 HG SER 63 - H SER 72 far 2 100 3 - 4.9-15.7 HE3 LYS 67 - H SER 72 far 2 90 3 - 5.9-12.6 HB3 HIS 69 - H SER 72 far 0 99 0 - 6.3-9.2 HD2 ARG 94 - H SER 72 far 0 100 0 - 9.2-34.3 Violated in 3 structures by 0.14 A. Peak 630 from n15no.peaks (2.08, 7.83, 117.17 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 71 + H SER 72 OK 99 99 100 100 2.3-4.5 4.7=93, 3.8/1066=71, 3.0/621=52, 1.8/626=47...(9) HB2 ARG 71 - H SER 272 far 2 99 3 - 5.3-12.4 HB3 GLU 93 - H SER 72 far 0 73 0 - 7.8-36.8 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (8.99, 7.83, 117.17 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 73 + H SER 72 OK 99 99 100 100 1.8-4.4 4.6=100 H LYS 73 - H SER 272 far 0 99 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (1.84, 7.20, 115.49 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.99: HG3 ARG 71 + H ARG 71 OK 96 100 100 96 1.9-3.2 1.8/642=56, 1603=51, 2.8/647=36, ~1601=26...(11) * HB3 ARG 71 + H ARG 71 OK 75 78 100 97 2.2-3.7 3.8=65, 3.0/642=43, 3.0/1603=38, 3.7/647=30...(12) HB3 ARG 71 - H ARG 271 far 0 78 0 - 4.8-12.8 HB3 LEU 66 - H ARG 71 far 0 73 0 - 5.0-9.3 HG3 ARG 71 - H ARG 271 far 0 100 0 - 5.2-12.3 HB3 ARG 94 - H ARG 71 far 0 70 0 - 8.0-36.4 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (7.85, 7.20, 115.49 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.76: * H SER 72 + H ARG 71 OK 76 78 100 97 2.7-3.6 1066=78, 621/3.0=25, 5.2/642=24, 5.2/1603=23...(13) H SER 72 - H ARG 271 far 0 78 0 - 6.4-08.8 H LEU 79 - H ARG 71 far 0 93 0 - 6.7-13.1 Violated in 8 structures by 0.06 A. Peak 637 from n15no.peaks (4.42, 7.20, 115.49 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: * HA ARG 71 + H ARG 71 OK 98 98 100 100 2.3-2.9 3.0=100 HA ARG 71 - H ARG 271 far 0 98 0 - 6.2-11.1 HB3 SER 100 - H ARG 71 far 0 90 0 - 6.9-50.3 HA GLU 90 - H ARG 71 far 0 60 0 - 7.0-32.5 HA ASP 74 - H ARG 71 far 0 78 0 - 7.2-10.5 HB3 SER 100 - H ARG 271 far 0 90 0 - 8.3-70.6 HA ASP 74 - H ARG 271 far 0 78 0 - 9.2-03.2 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (2.09, 7.20, 115.49 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 100 100 2.4-4.1 3.8=100 HB2 ARG 71 - H ARG 271 far 2 100 3 - 5.4-13.2 HB3 GLN 89 - H ARG 71 far 0 98 0 - 9.7-32.3 Violated in 11 structures by 0.04 A. Peak 640 from n15no.peaks (3.79, 7.20, 115.49 ppm; 3.82 A): 3 out of 9 assignments used, quality = 1.00: * HA PHE 70 + H ARG 71 OK 94 94 100 100 2.7-3.6 3.6=100 HA THR 68 + H ARG 71 OK 81 82 100 98 3.1-4.3 2478=54, 3.6/645=42, 1888/647=34, 1887/3.8=33...(13) HA LYS 67 + H ARG 71 OK 58 100 65 90 2.8-6.0 1979/4.3=38, 2189/4.4=38, 1985/4.6=35, 4.8/2478=30...(10) HA THR 68 - H ARG 271 far 0 82 0 - 6.1-09.6 HA SER 63 - H ARG 71 far 0 86 0 - 7.0-11.4 HB3 SER 63 - H ARG 71 far 0 99 0 - 8.7-13.6 HA3 GLY 99 - H ARG 271 far 0 62 0 - 8.7-70.4 HA PHE 70 - H ARG 271 far 0 94 0 - 9.8-07.6 HA3 GLY 99 - H ARG 71 far 0 62 0 - 10.0-47.9 Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (1.69, 7.20, 115.49 ppm; 3.83 A): 1 out of 13 assignments used, quality = 0.99: * HG2 ARG 71 + H ARG 71 OK 99 100 100 100 2.0-4.1 1602=74, 1.8/1603=67, 1601/3.0=55, 2.8/647=50...(12) HD3 LYS 67 - H ARG 71 far 7 99 8 - 5.0-8.5 HD3 LYS 76 - H ARG 71 far 2 100 3 - 4.3-11.0 HG3 LYS 76 - H ARG 71 far 2 97 3 - 5.1-10.3 HG3 LYS 73 - H ARG 71 far 2 75 3 - 4.8-8.6 HG2 ARG 71 - H ARG 271 far 0 100 0 - 6.2-13.9 HG3 LYS 76 - H ARG 271 far 0 97 0 - 7.3-02.1 HG3 LYS 73 - H ARG 271 far 0 75 0 - 8.8-07.2 HB2 LEU 54 - H ARG 71 far 0 80 0 - 8.9-15.5 HD3 LYS 77 - H ARG 71 far 0 65 0 - 9.0-14.8 HG3 ARG 94 - H ARG 71 far 0 68 0 - 9.0-36.4 HD3 LYS 76 - H ARG 271 far 0 100 0 - 9.7-04.4 HD3 LYS 67 - H ARG 271 far 0 99 0 - 9.8-06.7 Violated in 12 structures by 0.09 A. Peak 643 from n15no.peaks (3.11, 7.20, 115.49 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.98: * HB3 PHE 70 + H ARG 71 OK 98 100 100 99 1.9-4.1 1509=81, 237/1567=59, 491/645=29, 7.6/1066=14...(14) HB3 PHE 70 - H ARG 271 far 0 100 0 - 9.4-08.4 HB3 PHE 60 - H ARG 71 far 0 90 0 - 9.4-12.1 Violated in 2 structures by 0.01 A. Peak 645 from n15no.peaks (7.60, 7.20, 115.49 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.91: * H HIS 69 + H ARG 71 OK 91 93 100 98 3.3-4.8 1514/3.6=55, 3.6/2478=53, 4.6/1567=51, 491/643=39...(10) H HIS 69 - H ARG 271 far 0 93 0 - 7.4-07.1 H LYS 80 - H ARG 71 far 0 100 0 - 9.3-15.4 Violated in 4 structures by 0.06 A. Peak 646 from n15no.peaks (4.23, 7.20, 115.49 ppm; 4.27 A): 3 out of 10 assignments used, quality = 0.95: HA HIS 69 + H ARG 71 OK 79 80 100 98 3.4-5.3 3.6/1567=64, 2.9/645=61, 1891/2478=45, 3.0/1495=34...(9) HB2 SER 72 + H ARG 71 OK 58 100 70 83 3.9-6.1 4.1/1066=61, 7.2=21, 8.1/642=15, 8.1/1603=15...(7) HB3 SER 72 + H ARG 71 OK 47 99 58 83 4.0-6.2 4.1/1066=61, 7.2=21, 8.1/642=15, 8.1/1603=15...(7) HB2 SER 72 - H ARG 271 far 2 100 3 - 3.2-09.6 HB3 SER 72 - H ARG 271 far 2 99 3 - 3.9-08.9 HA ARG 94 - H ARG 71 far 2 98 3 - 5.6-38.4 HA HIS 69 - H ARG 271 far 0 80 0 - 6.2-08.7 HA ALA 92 - H ARG 71 far 0 73 0 - 6.9-35.2 HA ALA 95 - H ARG 71 far 0 100 0 - 8.1-36.6 HA GLN 89 - H ARG 71 far 0 99 0 - 10.0-33.3 Violated in 3 structures by 0.03 A. Peak 647 from n15no.peaks (3.23, 7.20, 115.49 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 71 + H ARG 71 OK 99 99 100 100 3.3-5.1 2.8/642=75, 2.8/1603=69, 452/3.8=59, 5.6=48...(12) HD3 ARG 71 - H ARG 271 far 5 99 5 - 4.9-13.3 HB3 CYS 56 - H ARG 71 far 0 95 0 - 8.2-11.8 Violated in 12 structures by 0.08 A. Peak 650 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 651 from n15no.peaks (1.36, 7.26, 115.18 ppm; 3.80 A): 2 out of 2 assignments used, quality = 0.98: * HG3 ARG 58 + H ARG 58 OK 95 100 100 95 2.4-4.9 1.8/657=60, 5.0=44, 3.0/2382=33, 1920/4.7=30...(9) HB3 ARG 58 + H ARG 58 OK 60 61 100 99 2.3-3.3 4.0=82, 3.0/657=49, 3.5/2382=30, 1525/4.7=29...(10) Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (3.88, 7.26, 115.18 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.86: * HA ALA 57 + H ARG 58 OK 86 87 100 99 2.4-3.0 3.6=94, 2.9/1327=53, 6.2/656=17, 6.2/2342=13...(10) Violated in 0 structures by 0.00 A. Peak 654 from n15no.peaks (0.96, 7.26, 115.18 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.99: * HB2 ARG 58 + H ARG 58 OK 99 99 100 100 2.3-3.6 4.0=100 QD1 ILE 61 - H ARG 258 far 4 79 5 - 4.9-63.8 QD1 LEU 54 - H ARG 58 far 4 79 5 - 5.0-8.3 HG LEU 66 - H ARG 58 far 0 69 0 - 5.7-7.5 QG2 VAL 84 - H ARG 258 far 0 99 0 - 7.0-59.1 QD1 LEU 50 - H ARG 58 far 0 67 0 - 7.8-11.9 QG2 VAL 84 - H ARG 58 far 0 99 0 - 8.0-24.5 QD1 LEU 50 - H ARG 258 far 0 67 0 - 9.3-64.9 QD1 ILE 61 - H ARG 58 far 0 79 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 655 from n15no.peaks (4.55, 7.26, 115.18 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HA MET 98 + H ARG 58 far 2 99 3 - 4.8-51.9 HA LEU 45 + H ARG 58 far 0 99 0 - 7.5-20.2 HA LEU 45 + H ARG 258 far 0 99 0 - 7.6-97.0 Reference assignment not found: HA ARG 58 - H ARG 58 Violated in 20 structures by 6.06 A. Peak 656 from n15no.peaks (2.66, 7.26, 115.18 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.68: * HB2 CYS 56 + H ARG 58 OK 68 69 100 98 2.3-4.4 4.4/1327=51, 1.8/2342=41, 2020/4.0=41, 2017/2243=35...(11) HG3 MET 98 - H ARG 58 far 0 96 0 - 7.8-53.2 HG3 MET 98 - H ARG 258 far 0 96 0 - 9.4-63.5 Violated in 4 structures by 0.03 A. Peak 657 from n15no.peaks (1.53, 7.26, 115.18 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.97: * HG2 ARG 58 + H ARG 58 OK 97 98 100 99 3.7-4.8 5.0=65, 1.8/651=54, 3.0/2382=43, 817/4.7=41...(10) Violated in 6 structures by 0.10 A. Peak 658 from n15no.peaks (4.17, 7.26, 115.18 ppm; 4.26 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 47 + H ARG 258 far 0 64 0 - 9.5-95.4 HA3 GLY 47 + H ARG 58 far 0 64 0 - 9.6-16.4 HA LEU 50 + H ARG 58 far 0 92 0 - 9.6-12.6 Violated in 20 structures by 5.76 A. Peak 659 from n15no.peaks (2.93, 7.26, 115.18 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: HB2 CYS 53 + H ARG 58 OK 98 99 100 99 2.4-4.5 1.8/661=61, 2243=50, 2017/656=43, 753/757=43...(13) * HD2 ARG 58 + H ARG 58 OK 79 90 90 97 4.0-5.5 3.0/657=53, 1395/3.0=40, 2382=38, 3.0/651=38...(11) HB2 TYR 59 - H ARG 58 far 0 77 0 - 6.0-7.3 HB3 HIS 69 - H ARG 58 far 0 77 0 - 6.5-8.8 HB3 ASP 62 - H ARG 258 far 0 99 0 - 7.3-99.7 Violated in 4 structures by 0.01 A. Peak 660 from n15no.peaks (8.35, 7.26, 115.18 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.97: H TYR 59 + H ARG 58 OK 95 95 100 100 4.3-4.5 4.7=81, 811/3.0=77, 1525/4.0=49, 816/4.0=46...(14) H ALA 55 + H ARG 58 OK 36 61 73 81 4.6-6.1 801/1327=42, 7.3/656=20, 7.5/1528=19, 7.8/661=17...(7) HE1 HIS 69 - H ARG 58 far 15 99 15 - 5.0-10.0 Violated in 7 structures by 0.01 A. Peak 661 from n15no.peaks (2.78, 7.26, 115.18 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: * HB3 CYS 53 + H ARG 58 OK 93 95 100 98 2.6-5.6 1.8/2243=62, 2247=59, 4.0/1528=54, 2246/663=41...(9) HB3 ASN 38 - H ARG 58 far 0 98 0 - 9.7-27.4 Violated in 10 structures by 0.33 A. Peak 662 from n15no.peaks (3.21, 7.26, 115.18 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 46 + H ARG 258 far 0 92 0 - 6.4-97.6 HD3 PRO 46 + H ARG 58 far 0 92 0 - 6.9-20.3 Reference assignment not found: HB3 CYS 56 - H ARG 58 Violated in 20 structures by 4.76 A. Peak 663 from n15no.peaks (6.74, 7.26, 115.18 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.91: QE PHE 60 + H ARG 58 OK 91 94 98 99 2.5-5.1 758/757=55, 277/4.0=55, 1523/4.0=48, 2246/661=46...(10) Violated in 4 structures by 0.14 A. Peak 664 from n15no.peaks (1.18, 7.26, 115.18 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QG2 THR 64 + H ARG 258 far 2 99 3 - 6.5-68.9 Violated in 20 structures by 80.29 A. Peak 665 from n15no.peaks (3.98, 7.85, 114.65 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.80: * HB3 SER 83 + H SER 83 OK 80 98 100 81 2.2-3.5 2156=61, 2223/4.6=27, 2219/4.6=12, 7.3/669=10...(7) HB3 SER 83 - H SER 283 far 0 98 0 - 6.4-04.1 Violated in 3 structures by 0.02 A. Peak 666 from n15no.peaks (4.39, 7.85, 114.65 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.94: * HA SER 83 + H SER 83 OK 94 94 100 100 2.3-2.9 2.9=100 HA PRO 86 - H SER 283 far 0 96 0 - 5.6-95.2 HA PRO 86 - H SER 83 far 0 96 0 - 6.5-11.4 HA GLU 90 - H SER 83 far 0 98 0 - 8.4-22.0 HA SER 83 - H SER 283 far 0 94 0 - 8.4-03.7 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.75, 7.85, 114.65 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 82 + H SER 83 OK 97 99 100 98 2.5-4.2 2.1/669=61, 1682/3.6=57, 532/4.6=43, 5.4=38...(11) HG LEU 82 - H SER 283 far 0 99 0 - 7.7-05.8 HG LEU 54 - H SER 83 far 0 93 0 - 10.0-26.6 Reference assignment not found: HB3 LEU 82 - H SER 83 Violated in 6 structures by 0.02 A. Peak 668 from n15no.peaks (4.28, 7.85, 114.65 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.93: * HA LEU 82 + H SER 83 OK 93 93 100 100 3.4-3.5 3.6=100 HA LEU 82 - H SER 283 far 0 93 0 - 7.3-07.1 Violated in 0 structures by 0.00 A. Peak 669 from n15no.peaks (0.92, 7.85, 114.65 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.94: * QD2 LEU 82 + H SER 83 OK 94 94 100 100 2.1-4.4 2.1/667=81, 2527/3.6=68, 5.1=59, 2525/4.6=43...(10) QD2 LEU 82 - H SER 283 far 2 94 3 - 5.4-72.9 Violated in 1 structures by 0.01 A. Peak 670 from n15no.peaks (4.13, 7.85, 114.65 ppm; 4.35 A): 2 out of 13 assignments used, quality = 0.96: * HA GLN 81 + H SER 83 OK 82 93 100 88 3.6-4.7 2424/4.6=38, 2528/669=31, 6.9=25, 7.6/667=18...(13) HA LYS 80 + H SER 83 OK 78 98 100 80 2.9-3.9 1498/4.6=25, 3.0/1288=22, 538/4.6=18, 5.4/2169=15...(11) HA ARG 78 - H SER 83 far 0 95 0 - 6.3-8.3 HA GLU 91 - H SER 83 far 0 97 0 - 6.9-23.6 HA LYS 80 - H SER 283 far 0 98 0 - 7.1-03.7 HA ALA 55 - H SER 83 far 0 99 0 - 7.5-24.4 HA HIS 75 - H SER 283 far 0 70 0 - 8.2-03.5 HA ARG 78 - H SER 283 far 0 95 0 - 8.5-06.4 HA GLU 91 - H SER 283 far 0 97 0 - 8.7-88.1 HB THR 68 - H SER 283 far 0 99 0 - 8.8-91.2 HB THR 64 - H SER 283 far 0 99 0 - 8.9-87.9 HB THR 64 - H SER 83 far 0 99 0 - 9.2-26.7 HA GLN 81 - H SER 283 far 0 93 0 - 9.5-04.2 Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (1.60, 7.85, 114.65 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.99: * HB2 LEU 82 + H SER 83 OK 98 99 100 100 2.7-4.3 4.6=85, 3.0/667=72, 3.1/669=63, 1684/4.6=40...(10) HB3 LEU 79 + H SER 83 OK 61 98 75 82 4.0-6.6 3.0/2169=27, 1659=25, 1.8/1661=23, 4.2/1288=17...(9) HB2 LEU 82 - H SER 283 far 2 99 3 - 5.5-05.3 HB3 LEU 79 - H SER 283 far 2 98 3 - 5.4-03.1 HG3 LYS 77 - H SER 83 far 0 63 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (8.26, 7.85, 114.65 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 675 from n15no.peaks (4.50, 8.13, 114.22 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 676 from n15no.peaks (8.16, 8.13, 114.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 677 from n15no.peaks (4.29, 8.13, 114.22 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 678 from n15no.peaks (1.26, 8.13, 114.22 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 679 from n15no.peaks (2.92, 8.33, 113.76 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.87: * HB3 ASP 62 + H SER 63 OK 87 97 100 89 2.8-3.7 2.9/680=51, 4.4=43, 875/4.6=29, 236/245=20...(8) HB3 ASP 62 - H SER 263 far 2 97 3 - 3.2-07.0 HD2 ARG 58 - H SER 263 far 0 71 0 - 5.8-07.3 HB2 CYS 53 - H SER 63 far 0 99 0 - 9.1-12.4 Violated in 17 structures by 0.19 A. Peak 680 from n15no.peaks (4.09, 8.33, 113.76 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.95: * HA ASP 62 + H SER 63 OK 95 97 100 99 2.2-2.9 3.6=93, 2.9/679=57, 2.9/1331=35, 6.9/245=13...(7) HA2 GLY 47 - H SER 63 far 2 99 3 - 5.0-18.0 HA ASP 62 - H SER 263 far 0 97 0 - 5.1-04.3 HA2 GLY 47 - H SER 263 far 0 99 0 - 7.3-99.6 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (8.34, 8.33, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H SER 63 + H SER 63 OK 98 98 - 100 Peak 682 from n15no.peaks (3.81, 8.33, 113.76 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.97: * HA SER 63 + H SER 63 OK 97 97 100 100 2.3-2.9 3.0=100 HA3 GLY 48 - H SER 63 far 0 88 0 - 5.5-15.5 HA SER 63 - H SER 263 far 0 97 0 - 5.9-03.0 HA LYS 67 - H SER 63 far 0 78 0 - 7.3-9.1 HA THR 68 - H SER 63 far 0 98 0 - 9.3-11.5 HA LYS 67 - H SER 263 far 0 78 0 - 9.7-00.8 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (3.93, 8.33, 113.76 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.92: * HB2 SER 63 + H SER 63 OK 92 92 100 100 2.1-3.6 4.1=100 HB2 SER 63 - H SER 263 far 2 92 3 - 4.8-03.3 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (7.91, 8.33, 113.76 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.97: * H THR 64 + H SER 63 OK 97 97 100 100 2.3-2.9 245=97, 249/4.1=40, 236/679=30, 242/6.6=20...(10) H THR 64 - H SER 263 far 0 97 0 - 7.2-06.4 H GLY 49 - H SER 63 far 0 99 0 - 7.5-13.8 H PHE 70 - H SER 63 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (8.08, 8.33, 113.76 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.72: HE1 HIS 51 + H SER 63 OK 72 89 95 85 1.9-4.2 55/4.1=60, 1973/4.1=46, 56/3.0=31 HE1 HIS 51 - H SER 263 far 2 89 3 - 5.9-05.9 H PHE 41 - H SER 63 far 2 76 3 - 4.0-23.2 H PHE 41 - H SER 263 far 0 76 0 - 9.5-01.8 Violated in 3 structures by 0.74 A. Peak 686 from n15no.peaks (8.13, 8.11, 108.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H GLY 48 + H GLY 48 OK 98 98 - 100 Peak 687 from n15no.peaks (3.81, 8.11, 108.71 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.78: * HA3 GLY 48 + H GLY 48 OK 78 78 100 100 2.3-3.0 3.0=100 HD2 PRO 46 - H GLY 48 poor 17 62 53 51 3.6-7.9 3.6/696=31, 5.6/691=19, 5.3/2007=7, 8.6=6 HA3 GLY 48 - H GLY 248 far 2 78 3 - 4.8-05.6 HD2 PRO 46 - H GLY 248 far 0 62 0 - 4.9-03.7 HB3 SER 63 - H GLY 48 far 0 73 0 - 6.0-17.1 HA SER 63 - H GLY 48 far 0 100 0 - 6.1-16.1 HA3 GLY 99 - H GLY 248 far 0 98 0 - 9.9-50.9 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (3.56, 8.11, 108.71 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 48 - H GLY 248 far 0 100 0 - 5.6-07.3 HA2 GLY 99 - H GLY 48 far 0 99 0 - 8.9-58.4 Violated in 0 structures by 0.00 A. Peak 689 from n15no.peaks (7.93, 8.11, 108.71 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.51: * H GLY 49 + H GLY 48 OK 51 73 100 70 1.6-4.0 4.7=48, 3.0/694=29, 7.5/691=11, 598/7.6=9 H GLY 49 - H GLY 248 far 2 73 3 - 3.9-05.2 H THR 64 - H GLY 48 far 0 65 0 - 7.1-17.7 Violated in 4 structures by 0.04 A. Peak 690 from n15no.peaks (8.28, 8.11, 108.71 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: H ASP 44 + H GLY 48 poor 11 57 20 - 4.4-11.5 H ASP 44 + H GLY 248 far 1 57 3 - 3.1-05.4 Violated in 19 structures by 2.50 A. Peak 691 from n15no.peaks (9.32, 8.11, 108.71 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.84: * H GLY 47 + H GLY 48 OK 84 95 100 89 1.8-4.2 4.6=67, 3.6/696=46, 7.5/689=15, 707/694=9...(7) H GLY 47 - H GLY 248 far 7 95 8 - 2.8-06.1 H LEU 54 - H GLY 248 far 0 94 0 - 8.6-91.7 Violated in 3 structures by 0.02 A. Peak 692 from n15no.peaks (4.18, 8.11, 108.71 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.91: * HA3 GLY 47 + H GLY 48 OK 91 91 100 100 2.1-3.6 3.6=100 HA3 GLY 47 - H GLY 248 far 9 91 10 - 2.3-05.9 HA LEU 50 - H GLY 248 far 2 68 3 - 4.7-01.8 HA LEU 50 - H GLY 48 far 2 68 3 - 5.4-9.2 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.07, 8.11, 108.71 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.90: * HA2 GLY 47 + H GLY 48 OK 90 90 100 100 2.2-3.6 3.6=100 HA2 GLY 47 - H GLY 248 far 11 90 13 - 2.2-04.3 HA ASP 62 - H GLY 48 far 7 65 10 - 2.9-14.4 HA ASP 62 - H GLY 248 far 0 65 0 - 7.1-01.4 Violated in 0 structures by 0.00 A. Peak 694 from n15no.peaks (3.95, 8.11, 108.71 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.92: HA2 GLY 49 + H GLY 48 OK 81 96 100 84 3.8-5.6 3.0/689=68, 6.1=30, 707/691=14, 2000/2007=14 HA ILE 61 + H GLY 48 OK 57 95 70 85 1.9-12.6 2413/3.6=55, 2555/3.6=54, 707/691=23, 861/4.7=6 HA ILE 61 - H GLY 248 far 10 95 10 - 4.3-03.4 HA2 GLY 49 - H GLY 248 far 2 96 3 - 5.1-03.5 Violated in 14 structures by 0.17 A. Peak 696 from n15no.peaks (4.39, 8.11, 108.71 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.67: * HA PRO 46 + H GLY 48 OK 67 100 73 93 3.5-7.0 3.6/691=63, 2078/3.6=55, 871/4.7=27, 7.0=25...(6) HA PRO 46 - H GLY 248 far 0 100 0 - 6.0-04.9 Violated in 15 structures by 0.84 A. Peak 697 from n15no.peaks (5.47, 8.11, 108.71 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 700 from n15no.peaks (7.33, 8.11, 108.71 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 701 from n15no.peaks (9.32, 9.31, 113.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * H GLY 47 + H GLY 47 OK 94 94 - 100 Peak 702 from n15no.peaks (4.39, 9.31, 113.97 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: * HA PRO 46 + H GLY 47 OK 99 99 100 100 2.2-3.6 3.6=100 HA PRO 46 - H GLY 247 far 0 99 0 - 6.4-04.4 HA GLU 90 - H GLY 247 far 0 100 0 - 9.4-70.0 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (4.13, 9.31, 113.97 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 50 + H GLY 247 far 1 60 3 - 5.2-01.9 HA LEU 50 + H GLY 47 far 0 60 0 - 6.7-11.2 HA LEU 54 + H GLY 247 far 0 98 0 - 7.4-92.5 HA ALA 55 + H GLY 247 far 0 96 0 - 7.8-89.5 HB THR 64 + H GLY 47 far 0 99 0 - 8.6-20.4 HB THR 64 + H GLY 247 far 0 99 0 - 9.7-02.3 HA GLU 91 + H GLY 247 far 0 90 0 - 9.8-70.6 Violated in 20 structures by 3.91 A. Peak 704 from n15no.peaks (4.19, 9.31, 113.97 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.98: * HA3 GLY 47 + H GLY 47 OK 98 98 100 100 2.3-2.9 3.0=100 HA3 GLY 47 - H GLY 247 far 15 98 15 - 3.1-05.4 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (4.07, 9.31, 113.97 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.88: * HA2 GLY 47 + H GLY 47 OK 88 88 100 100 2.3-3.0 3.0=100 HA2 GLY 47 - H GLY 247 far 11 88 13 - 4.0-03.8 HA ASP 62 - H GLY 47 far 2 62 3 - 4.0-16.6 HA ASP 62 - H GLY 247 far 2 62 3 - 4.4-02.8 Violated in 0 structures by 0.00 A. Peak 706 from n15no.peaks (8.13, 9.31, 113.97 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.90: * H GLY 48 + H GLY 47 OK 90 90 100 100 1.8-4.2 4.6=100 H GLY 48 - H GLY 247 far 7 90 8 - 2.8-06.1 H ASP 42 - H GLY 47 far 2 90 3 - 6.2-12.4 H SER 100 - H GLY 47 far 0 98 0 - 6.6-58.6 H ASP 42 - H GLY 247 far 0 90 0 - 7.0-05.6 Violated in 0 structures by 0.00 A. Peak 707 from n15no.peaks (3.95, 9.31, 113.97 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.75: HA ILE 61 + H GLY 47 OK 60 86 70 98 3.3-13.7 2413/3.0=83, 2555/3.0=82, 694/691=26, ~2636=16...(7) HA2 GLY 49 + H GLY 47 OK 37 88 63 68 4.0-8.4 6.1/691=40, 2000/7.3=26, 2096/7.9=15, 1693/7.9=13 HA ILE 61 - H GLY 247 far 13 86 15 - 3.6-03.6 HA2 GLY 49 - H GLY 247 far 9 88 10 - 3.3-03.6 Violated in 6 structures by 0.20 A. Peak 708 from n15no.peaks (2.19, 9.31, 113.97 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 40 + H GLY 47 far 0 99 0 - 6.9-20.1 HG3 GLU 40 + H GLY 247 far 0 99 0 - 7.2-06.5 HB3 MET 98 + H GLY 247 far 0 80 0 - 8.8-55.7 Reference assignment not found: HB3 PRO 46 - H GLY 47 Violated in 20 structures by 8.28 A. Peak 711 from n15no.peaks (7.25, 7.25, 122.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H LEU 66 + H LEU 66 OK 99 99 - 100 Peak 712 from n15no.peaks (1.86, 7.25, 122.57 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.97: * HB3 LEU 66 + H LEU 66 OK 97 97 100 100 2.2-3.4 4.1=66, 1.8/713=58, 3.0/719=47, 3.1/722=39...(15) HG3 ARG 71 - H LEU 66 far 0 80 0 - 7.9-11.4 HB3 HIS 75 - H LEU 66 far 0 66 0 - 8.5-14.1 HB VAL 102 - H LEU 266 far 0 63 0 - 8.7-55.4 HB3 LEU 54 - H LEU 66 far 0 96 0 - 8.7-13.8 HB3 ARG 71 - H LEU 66 far 0 98 0 - 8.9-11.8 HB3 LEU 66 - H LEU 266 far 0 97 0 - 8.9-03.3 HB3 ARG 71 - H LEU 266 far 0 98 0 - 9.6-05.3 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (1.01, 7.25, 122.57 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.93: * HB2 LEU 66 + H LEU 66 OK 93 93 100 100 2.0-2.9 1.8/712=78, 4.1=76, 3.0/719=52, 3.1/722=44...(17) QG2 ILE 61 - H LEU 66 poor 16 82 28 73 3.7-7.4 1568/717=30, 1573/5.8=18, 1575/5.8=16, 425/419=13...(9) QG2 ILE 61 - H LEU 266 far 10 82 13 - 4.7-67.5 HB2 LEU 66 - H LEU 266 far 0 93 0 - 9.3-03.3 Violated in 0 structures by 0.00 A. Peak 714 from n15no.peaks (7.98, 7.25, 122.57 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: * H LYS 67 + H LEU 66 OK 97 97 100 100 2.5-3.0 564=99, 4.2/712=42, 567/4.1=38, 1903/719=37...(17) H LYS 67 - H LEU 266 far 0 97 0 - 9.3-04.5 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (8.78, 7.25, 122.57 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.96: * H ASN 65 + H LEU 66 OK 96 96 100 100 2.3-2.7 419=91, 3.9/717=42, 416/4.4=36, 572/564=34...(16) H ILE 61 - H LEU 66 poor 18 84 35 61 4.2-6.5 464/4.4=28, 461/2275=21, 2259/717=21, 6.1/724=7 H HIS 51 - H LEU 66 far 0 92 0 - 6.1-8.7 H ILE 61 - H LEU 266 far 0 84 0 - 7.0-02.0 H ASN 65 - H LEU 266 far 0 96 0 - 8.7-06.3 H HIS 51 - H LEU 266 far 0 92 0 - 9.8-01.5 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (3.80, 7.25, 122.57 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.97: * HA SER 63 + H LEU 66 OK 94 96 100 99 3.0-3.5 1975=63, 1965/712=49, 1967/719=39, 1977/564=38...(14) HA LYS 67 + H LEU 66 OK 44 96 48 97 5.1-5.5 3.0/564=60, 4.1/725=34, 6.0/712=24, 1645/3.0=22...(15) HB3 SER 63 - H LEU 66 far 6 85 8 - 5.0-5.8 HA THR 68 - H LEU 66 far 0 94 0 - 6.4-7.3 HB3 SER 63 - H LEU 266 far 0 85 0 - 7.7-03.6 HA SER 63 - H LEU 266 far 0 96 0 - 7.8-04.3 HA PHE 70 - H LEU 66 far 0 97 0 - 8.3-10.0 HD2 PRO 46 - H LEU 266 far 0 78 0 - 9.1-01.2 HA LYS 67 - H LEU 266 far 0 96 0 - 9.1-02.9 HA THR 68 - H LEU 266 far 0 94 0 - 10.0-06.2 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (2.90, 7.25, 122.57 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.80: * HB3 ASN 65 + H LEU 66 OK 80 82 100 98 2.6-4.1 4.4=62, 1.8/718=61, 3.9/419=46, 569/564=39...(13) HB3 ASN 65 - H LEU 266 far 0 82 0 - 5.7-05.1 HB2 ASN 38 - H LEU 66 far 0 96 0 - 7.5-26.2 Violated in 4 structures by 0.06 A. Peak 718 from n15no.peaks (2.73, 7.25, 122.57 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.95: * HB2 ASN 65 + H LEU 66 OK 95 96 100 100 2.5-4.2 1.8/717=82, 4.4=76, 3.9/419=52, 6.6/722=21...(12) HB3 HIS 51 - H LEU 66 poor 9 61 50 29 4.0-7.6 2031/719=17, 2707/722=14 HB2 ASN 65 - H LEU 266 far 0 96 0 - 5.9-06.1 HB3 HIS 51 - H LEU 266 far 0 61 0 - 8.3-04.3 HG3 GLU 93 - H LEU 66 far 0 56 0 - 8.5-43.5 HB2 ASP 44 - H LEU 266 far 0 93 0 - 8.9-99.1 Violated in 3 structures by 0.02 A. Peak 719 from n15no.peaks (0.93, 7.25, 122.57 ppm; 4.00 A): 1 out of 12 assignments used, quality = 0.97: * HG LEU 66 + H LEU 66 OK 97 97 100 100 2.4-4.6 1900=88, 3.0/712=67, 2.1/722=61, 2.1/721=59...(17) QD1 ILE 61 - H LEU 66 far 12 96 13 - 3.9-7.7 QD1 ILE 61 - H LEU 266 far 5 96 5 - 3.4-67.6 QG2 VAL 84 - H LEU 266 far 0 75 0 - 5.9-55.1 QD1 LEU 50 - H LEU 66 far 0 97 0 - 6.8-10.4 HB2 ARG 58 - H LEU 66 far 0 53 0 - 8.5-10.8 HG LEU 66 - H LEU 266 far 0 97 0 - 8.8-03.4 QD2 LEU 82 - H LEU 266 far 0 67 0 - 9.2-61.0 HB2 ARG 58 - H LEU 266 far 0 53 0 - 9.2-06.3 QD2 LEU 82 - H LEU 66 far 0 67 0 - 9.4-20.0 QG2 VAL 84 - H LEU 66 far 0 75 0 - 9.4-23.9 QD1 LEU 50 - H LEU 266 far 0 97 0 - 9.7-64.5 Violated in 18 structures by 0.46 A. Peak 720 from n15no.peaks (2.83, 7.25, 122.57 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.56: * HA LEU 66 + H LEU 66 OK 56 56 100 100 2.8-2.9 3.0=100 HA LEU 66 - H LEU 266 far 0 56 0 - 7.7-03.2 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (0.75, 7.25, 122.57 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: * QD2 LEU 66 + H LEU 66 OK 97 97 100 100 2.6-4.3 4.7=90, 2.1/719=84, 3.1/712=78, 2.1/722=76...(17) QD2 LEU 79 - H LEU 66 far 4 88 5 - 5.3-15.3 QD2 LEU 66 - H LEU 266 far 0 97 0 - 6.4-71.1 QD2 LEU 79 - H LEU 266 far 0 88 0 - 7.0-61.2 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (0.27, 7.25, 122.57 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.96: * QD1 LEU 66 + H LEU 66 OK 96 96 100 100 3.3-4.2 4.7=84, 2.1/719=82, 1163/3.0=81, 3.1/712=76...(17) QD1 LEU 66 - H LEU 266 far 0 96 0 - 7.8-69.5 Violated in 0 structures by 0.00 A. Peak 723 from n15no.peaks (4.32, 7.25, 122.57 ppm; 4.40 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 96 + H LEU 66 far 0 94 0 - 6.6-45.8 HA ALA 96 + H LEU 266 far 0 94 0 - 7.7-67.4 HA GLU 40 + H LEU 66 far 0 71 0 - 8.3-24.1 HA ALA 39 + H LEU 66 far 0 91 0 - 9.1-25.5 Reference assignment not found: HA ASN 65 - H LEU 66 Violated in 20 structures by 10.00 A. Peak 724 from n15no.peaks (4.11, 7.25, 122.57 ppm; 4.53 A): 3 out of 9 assignments used, quality = 0.88: HB THR 64 + H LEU 66 OK 60 66 100 90 4.5-5.1 4.7/419=54, 6.0/1975=33, 7.5/717=22, 7.7=21...(9) HA ASP 62 + H LEU 66 OK 52 90 90 64 4.8-6.5 5.4/1975=39, 2638/4.1=18, 8.4/2275=13, 2637/1900=6...(6) HB THR 68 + H LEU 66 OK 38 66 93 63 4.6-6.1 7.4/714=23, 8.1/725=17, 8.3/722=16, 8.3/721=16...(6) HB THR 68 - H LEU 266 far 0 66 0 - 7.2-07.0 HB THR 64 - H LEU 266 far 0 66 0 - 7.4-07.7 HA ASP 62 - H LEU 266 far 0 90 0 - 7.9-02.3 HA2 GLY 47 - H LEU 66 far 0 68 0 - 8.0-19.7 HA2 GLY 47 - H LEU 266 far 0 68 0 - 8.8-96.7 HA LEU 54 - H LEU 66 far 0 63 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (1.64, 7.25, 122.57 ppm; 4.60 A): 1 out of 8 assignments used, quality = 0.94: HG2 LYS 67 + H LEU 66 OK 94 96 100 97 3.8-5.0 565/564=72, 1235/6.4=28, 1881/6.9=24, 825/4.1=21...(13) HG2 LYS 67 - H LEU 266 far 0 96 0 - 7.7-06.2 HB2 PRO 46 - H LEU 66 far 0 89 0 - 7.9-16.9 HB2 PRO 46 - H LEU 266 far 0 89 0 - 8.1-00.5 HG3 LYS 73 - H LEU 66 far 0 70 0 - 8.3-17.2 HD2 LYS 76 - H LEU 66 far 0 91 0 - 8.6-18.8 HD2 LYS 76 - H LEU 266 far 0 91 0 - 9.9-95.1 HB2 LEU 54 - H LEU 66 far 0 64 0 - 10.0-14.7 Violated in 17 structures by 0.14 A. Peak 726 from n15no.peaks (4.44, 8.62, 121.22 ppm; 2.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 728 from n15no.peaks (2.02, 8.62, 121.22 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 729 from n15no.peaks (2.44, 8.62, 121.22 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 730 from n15no.peaks (4.33, 8.62, 121.22 ppm; 3.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 731 from n15no.peaks (2.15, 8.62, 121.22 ppm; 4.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 732 from n15no.peaks (2.33, 8.62, 121.22 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 733 from n15no.peaks (4.77, 8.62, 121.22 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 734 from n15no.peaks (1.90, 8.62, 121.22 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 736 from n15no.peaks (4.88, 8.66, 123.45 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.84: * HA HIS 51 + H ARG 52 OK 84 84 100 100 2.1-2.8 3.6=100 HA ASP 42 - H ARG 52 far 0 90 0 - 7.4-22.1 HA ASP 42 - H ARG 252 far 0 90 0 - 7.7-97.4 HA ASP 36 - H ARG 252 far 0 88 0 - 9.2-99.7 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (0.93, 8.66, 123.45 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.85: * HG LEU 66 + H ARG 52 OK 85 89 95 100 3.1-4.8 1904=92, 1897/3.6=50, 1896/744=43, 2482/4.3=35...(12) QD1 LEU 50 - H ARG 52 far 2 90 3 - 5.2-7.6 QD2 LEU 82 - H ARG 52 far 0 65 0 - 5.9-21.0 QD1 ILE 61 - H ARG 252 far 0 87 0 - 6.2-63.9 QG2 VAL 84 - H ARG 52 far 0 61 0 - 6.5-26.0 QD1 LEU 50 - H ARG 252 far 0 90 0 - 6.9-64.8 QD1 ILE 61 - H ARG 52 far 0 87 0 - 7.2-11.7 Violated in 19 structures by 0.39 A. Peak 738 from n15no.peaks (1.59, 8.66, 123.45 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.79: * HB2 ARG 52 + H ARG 52 OK 79 79 100 100 2.4-3.7 4.0=93, 1.8/739=75, 2.9/743=56, 2.9/742=54...(10) HG LEU 50 - H ARG 52 far 2 86 3 - 5.3-8.8 HG LEU 50 - H ARG 252 far 0 86 0 - 8.4-98.6 HB2 LEU 82 - H ARG 52 far 0 90 0 - 8.6-27.5 HB3 LEU 79 - H ARG 52 far 0 84 0 - 9.4-21.5 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (1.44, 8.66, 123.45 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.90: * HB3 ARG 52 + H ARG 52 OK 90 90 100 100 2.3-4.0 4.0=95, 1.8/738=76, 2.9/743=56, 2.9/742=55...(10) QB ALA 39 - H ARG 52 far 0 74 0 - 7.8-23.8 QB ALA 92 - H ARG 52 far 0 74 0 - 7.8-33.2 QB ALA 39 - H ARG 252 far 0 74 0 - 8.1-69.0 QB ALA 55 - H ARG 52 far 0 83 0 - 8.3-9.6 HB2 LEU 79 - H ARG 52 far 0 89 0 - 8.7-22.9 HG2 ARG 78 - H ARG 52 far 0 87 0 - 9.8-20.1 Violated in 12 structures by 0.02 A. Peak 742 from n15no.peaks (1.26, 8.66, 123.45 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.90: HG2 ARG 52 + H ARG 52 OK 90 90 100 100 1.9-4.4 1.8/743=79, 4.7=76, 2.9/738=69, 2.9/739=68...(8) HB3 LEU 45 - H ARG 252 far 0 79 0 - 6.0-96.6 HB3 LEU 45 - H ARG 52 far 0 79 0 - 6.8-17.5 Violated in 5 structures by 0.03 A. Peak 743 from n15no.peaks (1.12, 8.66, 123.45 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.69: HG3 ARG 52 + H ARG 52 OK 69 70 100 100 2.2-4.3 1.8/742=75, 4.7=71, 2.9/738=66, 2.9/739=66...(7) Violated in 2 structures by 0.01 A. Peak 744 from n15no.peaks (2.67, 8.66, 123.45 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.61: * HB3 HIS 51 + H ARG 52 OK 61 61 100 99 1.8-4.4 4.3=92, 1896/737=56, 4.0/1018=51, 192/6.4=27...(9) HG3 MET 98 - H ARG 52 far 0 65 0 - 7.2-50.1 Violated in 3 structures by 0.02 A. Peak 745 from n15no.peaks (3.04, 8.66, 123.45 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB3 TYR 87 + H ARG 252 far 2 91 3 - 4.8-81.2 HB3 PHE 41 + H ARG 252 far 0 88 0 - 6.4-98.4 HB3 PHE 41 + H ARG 52 far 0 88 0 - 8.1-23.2 Violated in 20 structures by 5.98 A. Peak 746 from n15no.peaks (4.72, 8.66, 123.45 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.61: HA TYR 59 + H ARG 52 OK 61 91 93 72 4.2-6.6 3.7/748=50, 2641/737=26, 5.7/1574=19, 8.3/1574=6 HA PHE 60 - H ARG 52 far 2 91 3 - 3.2-8.6 HA PHE 60 - H ARG 252 far 0 91 0 - 6.5-00.7 HA ASN 38 - H ARG 52 far 0 80 0 - 8.8-28.3 Violated in 19 structures by 0.77 A. Peak 747 from n15no.peaks (4.59, 8.67, 123.45 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 87 + H ARG 252 far 0 90 0 - 7.1-81.6 Violated in 20 structures by 94.07 A. Peak 748 from n15no.peaks (7.04, 8.66, 123.45 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.61: * QD TYR 59 + H ARG 52 OK 61 83 75 98 3.5-7.3 90/738=64, 91/739=62, 3.7/746=61, 2.2/1574=44...(6) QD TYR 59 - H ARG 252 far 0 83 0 - 9.4-79.8 Violated in 15 structures by 1.01 A. Peak 750 from n15no.peaks (8.83, 8.66, 123.45 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: H ILE 61 + H ARG 52 far 1 49 3 - 4.7-10.0 H ILE 61 + H ARG 252 far 1 49 3 - 5.2-99.7 Violated in 20 structures by 4.31 A. Peak 751 from n15no.peaks (5.04, 8.71, 123.62 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.97: * HA ARG 52 + H CYS 53 OK 97 100 100 98 2.1-2.4 3.6=78, 3.0/755=41, 3.0/756=38, 4.2/760=27...(8) Violated in 0 structures by 0.00 A. Peak 752 from n15no.peaks (8.73, 8.71, 123.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * H CYS 53 + H CYS 53 OK 91 91 - 100 Peak 753 from n15no.peaks (2.93, 8.71, 123.62 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: * HB2 CYS 53 + H CYS 53 OK 99 100 100 99 2.1-2.8 4.0=80, 1.8/754=70, 152/758=38, 2235/764=35...(12) HB2 TYR 59 - H CYS 53 far 3 67 5 - 5.0-8.0 HD2 ARG 58 - H CYS 53 far 0 84 0 - 5.4-7.3 HB3 HIS 69 - H CYS 53 far 0 67 0 - 5.8-7.8 HB3 ASP 62 - H CYS 253 far 0 100 0 - 7.8-99.1 HB3 ASP 62 - H CYS 53 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (2.76, 8.71, 123.62 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: * HB3 CYS 53 + H CYS 53 OK 97 97 100 100 2.4-3.7 4.0=90, 1.8/753=79, 2239/764=40, 2246/758=36...(11) HB2 ASP 44 - H CYS 53 far 0 62 0 - 8.2-22.7 HG3 GLU 93 - H CYS 253 far 0 97 0 - 9.5-80.0 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (1.43, 8.71, 123.62 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.99: * HB3 ARG 52 + H CYS 53 OK 99 99 100 100 2.6-4.4 4.2=79, 3.0/751=70, 1.8/756=70, 2.9/760=54...(11) QB ALA 55 - H CYS 53 far 0 100 0 - 5.5-6.7 QB ALA 39 - H CYS 53 far 0 97 0 - 6.8-22.8 QB ALA 92 - H CYS 53 far 0 64 0 - 7.9-30.5 HG2 ARG 78 - H CYS 53 far 0 100 0 - 9.8-18.6 Violated in 5 structures by 0.08 A. Peak 756 from n15no.peaks (1.60, 8.71, 123.62 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.97: * HB2 ARG 52 + H CYS 53 OK 97 97 100 100 2.7-4.3 4.2=91, 1.8/755=81, 3.0/751=75, 2.9/760=59...(11) HG LEU 50 - H CYS 53 far 0 89 0 - 6.5-11.9 HB2 PRO 46 - H CYS 253 far 0 59 0 - 7.2-95.4 HB2 PRO 46 - H CYS 53 far 0 59 0 - 8.5-17.1 Violated in 11 structures by 0.08 A. Peak 757 from n15no.peaks (7.28, 8.71, 123.62 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.75: * H ARG 58 + H CYS 53 OK 75 82 100 92 2.1-3.9 1528=55, 2243/753=43, 661/4.0=39, 663/758=37...(6) H LEU 50 - H CYS 53 far 0 97 0 - 8.1-9.5 QE PHE 41 - H CYS 53 far 0 86 0 - 8.1-20.2 HZ PHE 41 - H CYS 53 far 0 91 0 - 9.5-23.5 Violated in 2 structures by 0.08 A. Peak 758 from n15no.peaks (6.74, 8.71, 123.62 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: * QE PHE 60 + H CYS 53 OK 92 94 100 98 1.6-4.3 2.2/763=67, 152/753=48, 1907/764=46, 2246/754=40...(8) Violated in 4 structures by 0.05 A. Peak 759 from n15no.peaks (4.96, 8.71, 123.62 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.72: * HA CYS 53 + H CYS 53 OK 72 72 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 760 from n15no.peaks (1.28, 8.71, 123.62 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.86: * HG2 ARG 52 + H CYS 53 OK 86 86 100 100 2.2-4.5 1.8/762=73, 2.9/755=69, 4.9=67, 2.9/756=65...(8) HG LEU 45 - H CYS 53 far 0 62 0 - 5.7-19.3 HG LEU 45 - H CYS 253 far 0 62 0 - 7.0-98.7 Violated in 10 structures by 0.06 A. Peak 761 from n15no.peaks (0.92, 8.71, 123.62 ppm; 4.31 A): 1 out of 8 assignments used, quality = 0.97: HG LEU 66 + H CYS 53 OK 97 97 100 100 2.9-4.8 2.1/764=76, 2643/3.0=56, 737/4.6=48, 2640/763=44...(13) QD1 ILE 61 - H CYS 253 far 5 94 5 - 4.9-63.3 QD1 LEU 50 - H CYS 53 far 0 98 0 - 6.9-10.2 QD2 LEU 82 - H CYS 53 far 0 84 0 - 7.7-18.9 QD1 ILE 61 - H CYS 53 far 0 94 0 - 7.9-11.9 QG2 VAL 84 - H CYS 53 far 0 62 0 - 8.5-23.9 QD1 LEU 50 - H CYS 253 far 0 98 0 - 8.5-64.4 QG2 VAL 84 - H CYS 253 far 0 62 0 - 9.2-57.8 Violated in 7 structures by 0.10 A. Peak 762 from n15no.peaks (1.14, 8.71, 123.62 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 52 + H CYS 53 OK 100 100 100 100 2.6-4.7 1.8/760=82, 4.9=75, 2.9/755=73, 2.9/756=69...(8) Violated in 12 structures by 0.07 A. Peak 763 from n15no.peaks (7.08, 8.71, 123.62 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.97: * QD PHE 60 + H CYS 53 OK 97 98 100 98 2.4-4.8 2.2/758=74, 113/764=57, 300/751=56, 2640/761=41...(8) Violated in 4 structures by 0.11 A. Peak 764 from n15no.peaks (0.27, 8.71, 123.62 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 66 + H CYS 53 OK 99 99 100 100 1.8-3.8 2.1/761=69, 1899/3.0=57, 113/763=55, 1912=50...(12) Violated in 0 structures by 0.00 A. Peak 765 from n15no.peaks (4.67, 8.71, 123.62 ppm; 4.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 766 from n15no.peaks (1.91, 7.53, 121.32 ppm; 3.26 A): 2 out of 27 assignments used, quality = 0.96: HB3 LYS 77 + H ARG 78 OK 82 100 100 83 2.3-3.9 4.2=46, 4.0/1557=22, 3.0/773=19, 3.0/772=19...(12) * HB2 ARG 78 + H ARG 78 OK 76 80 100 95 2.3-3.6 3.9=59, 3.0/767=47, 4.6/1558=27, 3.7/2199=22...(13) HB2 LYS 80 - H ARG 78 poor 9 100 30 31 4.3-6.4 581/1558=12, 2266/3.6=9, 540/7.5=4, 7.3/773=4...(7) HB3 LYS 80 - H ARG 78 far 0 100 0 - 4.8-6.3 HB3 LYS 76 - H ARG 78 far 0 95 0 - 5.0-6.2 HB3 HIS 75 - H ARG 78 far 0 75 0 - 5.3-6.4 HB VAL 102 - H ARG 278 far 0 78 0 - 5.9-64.6 HB VAL 102 - H ARG 78 far 0 78 0 - 6.1-48.5 HG3 PRO 37 - H LEU 45 far 0 54 0 - 6.5-15.7 HB3 LYS 73 - H ARG 78 far 0 100 0 - 6.8-8.3 HB2 GLU 40 - H LEU 45 far 0 45 0 - 7.1-14.1 HB3 LYS 76 - H ARG 278 far 0 95 0 - 7.2-01.9 HB3 LYS 67 - H ARG 78 far 0 88 0 - 7.3-16.3 HB2 LYS 80 - H ARG 278 far 0 100 0 - 7.4-03.3 HB3 LYS 67 - H ARG 278 far 0 88 0 - 7.4-96.4 HG3 PRO 37 - H LEU 245 far 0 54 0 - 7.4-07.7 HB2 ARG 78 - H ARG 278 far 0 80 0 - 7.7-06.5 HB3 GLU 85 - H ARG 278 far 0 98 0 - 8.0-98.2 HG3 PRO 37 - H ARG 78 far 0 100 0 - 8.1-44.3 HB3 GLU 85 - H ARG 78 far 0 98 0 - 8.5-16.9 HB3 LYS 80 - H ARG 278 far 0 100 0 - 8.7-02.7 HB3 LYS 73 - H ARG 278 far 0 100 0 - 8.9-06.7 HB3 LYS 67 - H LEU 245 far 0 43 0 - 9.2-94.4 HB VAL 102 - H LEU 245 far 0 36 0 - 9.4-43.3 HB3 HIS 75 - H ARG 278 far 0 75 0 - 9.4-02.5 HB2 GLU 40 - H LEU 245 far 0 45 0 - 9.5-06.6 HB3 LYS 77 - H ARG 278 far 0 100 0 - 9.9-03.1 Violated in 1 structures by 0.00 A. Peak 767 from n15no.peaks (2.03, 7.53, 121.32 ppm; 3.54 A): 1 out of 16 assignments used, quality = 0.99: * HG3 ARG 78 + H ARG 78 OK 99 100 100 99 1.9-2.4 3.0/2193=48, 582/1558=34, ~1458=33, 5.1=33...(18) HB3 PRO 43 - H LEU 45 poor 11 53 20 - 2.8-6.6 HG3 PRO 43 - H LEU 45 far 6 50 13 - 2.2-7.6 HG3 PRO 46 - H LEU 45 far 3 53 5 - 4.6-7.1 HB3 PRO 43 - H LEU 245 far 1 53 3 - 4.5-02.5 HG3 PRO 46 - H LEU 245 far 0 53 0 - 5.7-02.8 HG3 PRO 43 - H LEU 245 far 0 50 0 - 6.4-04.2 HG2 PRO 37 - H LEU 45 far 0 52 0 - 6.5-14.9 HB2 GLU 85 - H ARG 278 far 0 98 0 - 6.8-00.0 HG2 PRO 37 - H LEU 245 far 0 52 0 - 7.4-09.3 HB3 GLU 91 - H ARG 78 far 0 100 0 - 8.2-29.0 HG3 ARG 78 - H ARG 278 far 0 100 0 - 8.6-07.3 HB2 GLU 85 - H ARG 78 far 0 98 0 - 8.8-17.3 HB3 GLU 93 - H ARG 78 far 0 65 0 - 8.8-31.2 HB3 GLU 93 - H LEU 245 far 0 29 0 - 8.9-69.5 HG2 PRO 37 - H ARG 78 far 0 99 0 - 9.0-43.9 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (4.12, 7.53, 121.32 ppm; 3.72 A): 2 out of 18 assignments used, quality = 1.00: * HA ARG 78 + H ARG 78 OK 99 99 100 100 2.8-2.9 3.0=100 HA HIS 75 + H ARG 78 OK 85 98 100 86 3.5-4.3 2416=48, 2570/767=34, 3.6/614=23, 2572/3.9=19...(10) HA ALA 55 - H ARG 78 far 0 86 0 - 5.6-18.3 HA LYS 80 - H ARG 78 far 0 97 0 - 6.3-7.2 HB THR 68 - H LEU 245 far 0 46 0 - 6.3-96.1 HA LYS 80 - H ARG 278 far 0 97 0 - 6.5-04.0 HA GLN 81 - H ARG 78 far 0 62 0 - 6.8-8.5 HA ASP 62 - H LEU 45 far 0 33 0 - 7.1-15.6 HB THR 64 - H LEU 245 far 0 46 0 - 7.1-01.6 HA ARG 78 - H ARG 278 far 0 99 0 - 7.7-06.4 HB THR 68 - H ARG 78 far 0 93 0 - 8.4-16.8 HA LEU 54 - H LEU 45 far 0 45 0 - 8.7-25.1 HA ASP 62 - H LEU 245 far 0 33 0 - 9.2-02.1 HB THR 68 - H ARG 278 far 0 93 0 - 9.3-96.9 HA GLU 91 - H LEU 245 far 0 34 0 - 9.4-72.5 HA LEU 54 - H ARG 78 far 0 91 0 - 9.7-20.5 HA GLU 91 - H ARG 78 far 0 75 0 - 9.7-28.4 HA HIS 75 - H ARG 278 far 0 98 0 - 9.9-04.4 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (7.53, 7.53, 121.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 H LEU 45 + H LEU 45 OK 30 30 - 100 Peak 772 from n15no.peaks (1.43, 7.53, 121.32 ppm; 4.09 A): 2 out of 15 assignments used, quality = 1.00: HG2 ARG 78 + H ARG 78 OK 99 99 100 100 2.0-3.7 1.8/767=89, 1458/3.0=72, 3.0/2193=62, 5.1=51...(18) * HG2 LYS 77 + H ARG 78 OK 96 100 100 96 2.0-5.3 5.0=54, 1.8/773=39, 1932/4.7=38, 3.0/766=37...(12) HB2 LEU 79 - H ARG 78 poor 16 82 20 - 5.1-6.4 QB ALA 55 - H ARG 78 far 5 100 5 - 3.9-14.0 HB3 ARG 52 - H LEU 45 far 0 50 0 - 5.7-19.5 HB2 LEU 79 - H ARG 278 far 0 82 0 - 6.1-03.6 QB ALA 39 - H LEU 45 far 0 54 0 - 6.2-11.8 HG2 ARG 78 - H ARG 278 far 0 99 0 - 7.0-06.5 QB ALA 39 - H LEU 245 far 0 54 0 - 7.7-74.2 HB3 ARG 52 - H LEU 245 far 0 50 0 - 7.8-96.7 QB ALA 57 - H LEU 45 far 0 26 0 - 7.8-20.7 QB ALA 57 - H LEU 245 far 0 26 0 - 8.6-62.1 HG2 LYS 77 - H ARG 278 far 0 100 0 - 9.3-03.7 QB ALA 57 - H ARG 78 far 0 60 0 - 9.7-18.2 QB ALA 55 - H LEU 245 far 0 54 0 - 10.0-57.6 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (1.58, 7.53, 121.32 ppm; 4.50 A): 2 out of 9 assignments used, quality = 0.97: HG3 LYS 77 + H ARG 78 OK 92 93 100 99 2.5-5.2 5.0=72, 2692/3.6=61, 830/4.7=46, 1.8/772=43...(12) HB3 LEU 79 + H ARG 78 OK 64 86 78 96 4.3-6.2 579/1558=70, 6.4=35, 7.0/2193=25, 1656/6.6=24...(11) HB2 ARG 52 - H LEU 45 far 4 36 13 - 4.9-19.0 HB3 LEU 79 - H ARG 278 far 2 86 3 - 5.5-04.0 HG LEU 50 - H LEU 245 far 0 54 0 - 6.3-03.0 HB2 ARG 52 - H LEU 245 far 0 36 0 - 6.5-97.7 HG LEU 50 - H LEU 45 far 0 54 0 - 7.1-15.0 HB2 LEU 82 - H ARG 78 far 0 97 0 - 8.3-11.1 HB2 LEU 82 - H ARG 278 far 0 97 0 - 9.1-06.5 Violated in 8 structures by 0.04 A. Peak 774 from n15no.peaks (1.85, 7.53, 121.32 ppm; 3.37 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 71 + H ARG 78 far 0 98 0 - 6.2-14.2 HB3 ARG 71 + H ARG 78 far 0 96 0 - 6.6-13.7 HB3 LEU 54 + H ARG 78 far 0 99 0 - 7.3-20.6 Violated in 20 structures by 6.07 A. Peak 775 from n15no.peaks (4.01, 7.53, 121.32 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.82: * HA LYS 77 + H ARG 78 OK 82 82 100 100 3.5-3.6 3.6=100 HA LYS 73 - H ARG 78 far 0 84 0 - 6.3-7.8 HB3 SER 83 - H ARG 278 far 0 75 0 - 6.4-04.4 HA LYS 73 - H ARG 278 far 0 84 0 - 7.5-05.4 HA LYS 77 - H ARG 278 far 0 82 0 - 8.1-03.6 HA3 GLY 97 - H LEU 245 far 0 54 0 - 8.2-57.8 HB3 SER 83 - H ARG 78 far 0 75 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (3.19, 7.53, 121.32 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.97: * HD3 ARG 78 + H ARG 78 OK 94 94 100 100 1.9-4.8 3.0/767=92, 2522/3.0=89, 1.8/2199=80, 3.7/2193=76...(15) HD3 PRO 46 + H LEU 45 OK 51 51 100 100 2.0-5.1 4.8=100 HD3 PRO 46 - H LEU 245 far 4 51 8 - 5.4-04.3 HD3 ARG 78 - H ARG 278 far 0 94 0 - 6.7-08.2 HD3 ARG 58 - H LEU 245 far 0 50 0 - 6.8-99.9 HD3 ARG 58 - H LEU 45 far 0 50 0 - 7.9-17.2 Violated in 0 structures by 0.00 A. Peak 779 from n15no.peaks (1.24, 7.50, 121.51 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.98: * HB3 LEU 45 + H LEU 45 OK 98 99 100 99 2.2-3.6 3.9=69, 3.0/785=46, 3.1/783=44, 3.1/1579=40...(12) QG2 THR 68 - H LEU 245 far 2 69 3 - 4.7-62.7 HG2 ARG 52 - H LEU 45 far 0 77 0 - 5.3-21.3 HB3 LEU 45 - H LEU 245 far 0 99 0 - 6.7-03.8 HG2 ARG 52 - H LEU 245 far 0 77 0 - 7.0-95.0 HB2 LEU 50 - H LEU 45 far 0 79 0 - 7.8-16.8 HB2 LEU 50 - H LEU 245 far 0 79 0 - 8.4-01.6 Violated in 8 structures by 0.03 A. Peak 780 from n15no.peaks (4.55, 7.50, 121.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 45 + H LEU 45 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 45 - H LEU 245 far 0 99 0 - 5.8-05.9 HA MET 98 - H LEU 245 far 0 100 0 - 5.9-55.7 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (8.31, 7.50, 121.51 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.95: * H ASP 44 + H LEU 45 OK 95 97 100 98 1.6-3.5 837=87, 3.6/789=31, 4.0/784=30, 840/4.6=26...(14) H TYR 59 - H LEU 45 far 0 81 0 - 5.6-17.4 H TYR 59 - H LEU 245 far 0 81 0 - 6.6-00.2 H ASP 44 - H LEU 245 far 0 97 0 - 6.9-05.4 H SER 63 - H LEU 45 far 0 89 0 - 9.6-17.8 Violated in 5 structures by 0.05 A. Peak 782 from n15no.peaks (0.87, 7.50, 121.51 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 100 100 2.1-3.6 3.9=100 QD2 LEU 54 - H LEU 45 far 0 97 0 - 6.3-21.5 QG1 VAL 102 - H LEU 245 far 0 95 0 - 6.3-18.8 HB2 LEU 45 - H LEU 245 far 0 100 0 - 6.5-04.3 QG2 VAL 102 - H LEU 245 far 0 99 0 - 7.9-17.8 QD2 LEU 54 - H LEU 245 far 0 97 0 - 8.6-61.2 QG1 VAL 102 - H LEU 45 far 0 95 0 - 9.8-58.6 Violated in 0 structures by 0.00 A. Peak 783 from n15no.peaks (0.57, 7.50, 121.51 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: * QD1 LEU 45 + H LEU 45 OK 98 98 100 100 1.8-4.2 2.1/785=72, 379/3.0=71, 3.1/779=66, 2.1/1579=64...(11) QD1 LEU 45 - H LEU 245 far 5 98 5 - 3.1-70.1 Violated in 3 structures by 0.02 A. Peak 784 from n15no.peaks (2.56, 7.50, 121.51 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.98: * HB3 ASP 44 + H LEU 45 OK 98 99 100 99 2.0-4.2 4.6=74, 4.0/781=59, 1.8/2153=59, 5.7/789=30...(12) HB3 TYR 59 - H LEU 45 far 10 98 10 - 4.2-15.7 HB3 TYR 59 - H LEU 245 far 2 98 3 - 5.5-01.8 HB3 ASP 44 - H LEU 245 far 0 99 0 - 5.9-05.7 HB2 PHE 60 - H LEU 45 far 0 99 0 - 8.5-16.6 Violated in 2 structures by 0.02 A. Peak 785 from n15no.peaks (1.33, 7.50, 121.51 ppm; 3.92 A): 1 out of 10 assignments used, quality = 0.76: * HG LEU 45 + H LEU 45 OK 76 77 100 100 1.9-4.3 2.1/783=69, 3.0/779=66, 2.1/1579=62, 2592=43...(10) HG LEU 45 - H LEU 245 far 2 77 3 - 5.0-02.6 HB3 LEU 50 - H LEU 45 far 0 85 0 - 6.7-16.3 HB3 LEU 50 - H LEU 245 far 0 85 0 - 7.9-01.5 HG3 ARG 58 - H LEU 45 far 0 67 0 - 8.2-19.1 HG3 ARG 58 - H LEU 245 far 0 67 0 - 8.8-00.1 HG13 ILE 61 - H LEU 245 far 0 98 0 - 9.1-03.8 HB3 ARG 58 - H LEU 45 far 0 99 0 - 9.5-20.2 HB3 ARG 58 - H LEU 245 far 0 99 0 - 9.7-97.8 HG13 ILE 61 - H LEU 45 far 0 98 0 - 9.8-13.4 Violated in 9 structures by 0.07 A. Peak 786 from n15no.peaks (3.79, 7.50, 121.51 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.97: * HD2 PRO 46 + H LEU 45 OK 97 98 100 100 3.0-4.7 2058=79, 2055/783=57, 2056/3.9=54, 1688/779=52...(11) HD2 PRO 46 - H LEU 245 far 2 98 3 - 5.7-03.4 HA3 GLY 99 - H LEU 245 far 0 59 0 - 7.3-52.3 HA THR 68 - H LEU 245 far 0 79 0 - 7.8-94.0 HA3 GLY 99 - H LEU 45 far 0 59 0 - 9.5-59.1 Violated in 16 structures by 0.32 A. Peak 789 from n15no.peaks (4.27, 7.50, 121.51 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.93: * HA PRO 43 + H LEU 45 OK 93 100 95 99 3.1-5.8 2616=72, 3.6/781=72, 5.7/784=35, 5.7/2153=28...(10) HA PRO 43 - H LEU 245 far 0 100 0 - 6.4-03.9 HA GLU 40 - H LEU 45 far 0 69 0 - 8.0-12.6 HA GLU 40 - H LEU 245 far 0 69 0 - 8.5-04.4 Violated in 11 structures by 0.39 A. Peak 790 from n15no.peaks (2.70, 7.50, 121.51 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 51 + H LEU 45 far 0 100 0 - 8.8-17.2 Violated in 20 structures by 8.13 A. Peak 791 from n15no.peaks (2.39, 7.50, 121.51 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.79: * HB3 ASP 42 + H LEU 45 OK 79 100 83 97 2.7-7.1 1703/3.9=56, 1995/1579=55, 1705/3.9=53, 6.2/789=35...(7) HB3 ASP 42 - H LEU 245 far 2 100 3 - 3.8-04.4 HG3 GLN 89 - H LEU 245 far 0 93 0 - 8.2-75.6 HG2 GLN 89 - H LEU 245 far 0 93 0 - 9.4-75.3 Violated in 8 structures by 0.65 A. Peak 793 from n15no.peaks (1.75, 8.38, 122.65 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 795 from n15no.peaks (1.42, 8.37, 123.99 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.93: * QB ALA 55 + H ALA 55 OK 93 93 100 100 2.0-2.2 2.9=100 HG2 ARG 78 - H ALA 55 far 0 88 0 - 5.2-16.7 QB ALA 57 - H ALA 55 far 0 75 0 - 5.2-5.9 HB2 LEU 79 - H ALA 55 far 0 58 0 - 5.6-19.7 HB3 ARG 52 - H ALA 55 far 0 81 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 796 from n15no.peaks (4.16, 8.37, 123.99 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.93: * HA ALA 55 + H ALA 55 OK 77 77 100 100 2.8-2.9 3.0=100 HA LEU 54 + H ALA 55 OK 70 70 100 100 3.4-3.6 3.6=95, 3.0/798=48, 3.0/1569=47, 3.9/803=31...(15) HB THR 68 - H ALA 55 far 0 68 0 - 6.4-14.1 HA GLU 93 - H ALA 255 far 0 91 0 - 8.1-82.1 HA GLU 91 - H ALA 55 far 0 87 0 - 9.4-35.6 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (8.95, 8.37, 123.99 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.94: * H CYS 56 + H ALA 55 OK 94 95 100 99 2.4-2.8 444=97, 472/801=38, 443/2.9=30, 2011/7.3=13...(14) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (9.30, 8.37, 123.99 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.96: * H LEU 54 + H ALA 55 OK 96 96 100 99 2.4-2.8 391=83, 3.6/802=45, 4.0/1569=45, 4.4/803=35...(10) H GLY 47 - H ALA 255 far 0 96 0 - 6.1-90.5 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (1.73, 8.37, 123.99 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 54 + H ALA 55 OK 93 93 100 100 3.1-4.9 2134=81, 2.9/1569=69, 2.1/803=67, 755/3.6=49...(14) HG LEU 82 - H ALA 55 far 0 77 0 - 7.3-23.0 HG3 ARG 94 - H ALA 255 far 0 85 0 - 7.6-79.5 Violated in 11 structures by 0.14 A. Peak 800 from n15no.peaks (8.37, 8.37, 123.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H ALA 55 + H ALA 55 OK 97 97 - 100 Peak 801 from n15no.peaks (7.96, 8.37, 123.99 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.92: * H ALA 57 + H ALA 55 OK 92 97 100 95 3.4-4.0 472/797=67, 476/4.9=42, 2418/3.6=37, 473/7.3=21...(8) H LYS 67 - H ALA 55 far 0 73 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (4.97, 8.37, 123.99 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.77: * HA CYS 53 + H ALA 55 OK 77 81 100 95 3.4-4.4 3.6/798=62, 1720/4.3=39, 5.8/1569=34, 6.3/803=27...(8) Violated in 2 structures by 0.01 A. Peak 803 from n15no.peaks (0.87, 8.37, 123.99 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.88: * QD2 LEU 54 + H ALA 55 OK 88 88 100 100 1.8-4.7 4.9=79, 2.1/799=79, 3.1/1569=73, 907/4.3=66...(16) QG2 VAL 102 - H ALA 55 far 5 95 5 - 5.2-44.8 QD2 LEU 82 - H ALA 55 far 0 56 0 - 7.3-19.0 QG1 VAL 102 - H ALA 55 far 0 85 0 - 7.4-44.5 Violated in 6 structures by 0.03 A. Peak 804 from n15no.peaks (4.26, 8.37, 121.56 ppm; 3.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 805 from n15no.peaks (8.38, 8.37, 121.56 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 806 from n15no.peaks (2.03, 8.37, 121.56 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 807 from n15no.peaks (4.51, 8.37, 121.56 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 808 from n15no.peaks (4.41, 8.33, 121.49 ppm; 3.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 809 from n15no.peaks (1.81, 8.33, 121.49 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 810 from n15no.peaks (1.62, 8.33, 121.49 ppm; 4.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 811 from n15no.peaks (4.55, 8.33, 120.36 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.58: * HA ARG 58 + H TYR 59 OK 58 61 100 95 2.3-2.7 3.6=63, 3.0/816=31, 3.0/1525=29, 3.8/817=23...(10) HA LEU 45 - H TYR 259 far 2 100 3 - 3.9-01.4 HA LEU 45 - H TYR 59 far 0 100 0 - 5.7-16.6 HA MET 98 - H TYR 59 far 0 100 0 - 6.4-54.3 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (2.56, 8.33, 120.36 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.98: * HB3 TYR 59 + H TYR 59 OK 98 99 100 100 2.3-3.4 2293=85, 1.8/2291=63, 2.5/100=53, 1773/814=24...(16) HB2 PHE 60 - H TYR 59 far 2 100 3 - 4.1-6.8 HB3 ASP 44 - H TYR 59 far 0 98 0 - 5.8-20.7 HB2 HIS 69 - H TYR 59 far 0 99 0 - 6.1-10.4 HB3 ASP 44 - H TYR 259 far 0 98 0 - 6.8-99.8 HG2 GLU 91 - H TYR 59 far 0 99 0 - 7.3-40.4 HB2 PHE 60 - H TYR 259 far 0 100 0 - 8.7-06.0 HB3 TYR 59 - H TYR 259 far 0 99 0 - 9.4-05.4 Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (1.36, 8.33, 120.36 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.99: * HG3 ARG 58 + H TYR 59 OK 98 100 100 99 1.9-4.2 3.8/811=50, 1.8/817=47, 1920=47, 3.0/816=45...(12) HB3 ARG 58 + H TYR 59 OK 61 61 100 99 2.3-4.0 3.0/811=63, 1.8/816=56, 4.4=53, 3.0/817=40...(12) HG2 ARG 94 - H TYR 59 far 0 74 0 - 9.2-47.7 Violated in 1 structures by 0.00 A. Peak 814 from n15no.peaks (2.94, 8.33, 120.36 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.99: * HD2 ARG 58 + H TYR 59 OK 92 93 100 99 1.6-2.1 1773/812=50, 88/100=46, 3.0/817=42, 3.5/816=41...(11) HB2 TYR 59 + H TYR 59 OK 81 81 100 100 2.4-3.8 2291=84, 1.8/812=76, 2.5/100=57, 6.1/811=22...(15) HB3 ASP 62 - H TYR 259 far 5 99 5 - 3.6-04.1 HB2 CYS 53 - H TYR 59 far 2 98 3 - 4.7-7.7 HB3 HIS 69 - H TYR 59 far 0 81 0 - 7.2-10.1 HB2 TYR 59 - H TYR 259 far 0 81 0 - 9.5-04.9 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (7.05, 8.33, 120.36 ppm; 3.63 A): 2 out of 4 assignments used, quality = 0.94: * QD TYR 59 + H TYR 59 OK 86 87 100 99 2.3-4.1 100=69, 2.5/812=65, 2.5/2291=57, 88/814=23...(12) QD PHE 60 + H TYR 59 OK 55 64 98 89 3.7-4.9 2.2/820=25, 115/4.5=22, 6.6=17, 104/3.0=16...(15) QD TYR 59 - H TYR 259 far 0 87 0 - 7.3-83.7 QD PHE 60 - H TYR 259 far 0 64 0 - 8.7-83.2 Violated in 3 structures by 0.02 A. Peak 816 from n15no.peaks (0.96, 8.33, 120.36 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.99: * HB2 ARG 58 + H TYR 59 OK 99 99 100 100 2.0-4.2 4.4=80, 3.0/811=78, 1.8/1525=70, 3.0/817=53...(13) QD1 ILE 61 - H TYR 259 lone 4 81 33 14 2.8-67.4 ~2627=4, 114/6.4=3, ~2629=3, ~2628=2 QD1 LEU 50 - H TYR 59 far 3 69 5 - 5.1-10.1 QD1 LEU 54 - H TYR 59 far 2 77 3 - 4.6-11.5 QD1 LEU 50 - H TYR 259 far 0 69 0 - 5.9-68.5 HG LEU 66 - H TYR 59 far 0 72 0 - 6.1-8.9 QD1 ILE 61 - H TYR 59 far 0 81 0 - 7.6-10.2 QG2 VAL 84 - H TYR 259 far 0 99 0 - 8.6-56.0 QD1 LEU 54 - H TYR 259 far 0 77 0 - 9.7-66.6 Violated in 2 structures by 0.01 A. Peak 817 from n15no.peaks (1.52, 8.33, 120.36 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 58 + H TYR 59 OK 100 100 100 100 2.6-4.1 4.9=80, 3.8/811=75, 1.8/1920=73, 3.0/816=69...(11) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (4.67, 8.33, 120.36 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 819 from n15no.peaks (8.34, 8.33, 120.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H TYR 59 + H TYR 59 OK 98 98 - 100 Peak 820 from n15no.peaks (6.71, 8.33, 120.36 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.95: QE PHE 60 + H TYR 59 OK 81 87 98 95 3.9-5.7 277/4.4=51, 2.2/815=35, 156/4.4=29, ~104=21...(12) QE TYR 59 + H TYR 59 OK 74 85 88 99 3.8-6.2 2.2/100=83, 4.4/812=57, 4.4/2291=53, 6.4=33...(10) QE TYR 59 - H TYR 259 far 2 85 3 - 5.3-84.3 QE PHE 60 - H TYR 259 far 0 87 0 - 8.7-81.9 Violated in 4 structures by 0.02 A. Peak 821 from n15no.peaks (2.70, 8.33, 120.36 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HB3 HIS 51 + H TYR 59 far 0 99 0 - 7.3-9.6 HB3 HIS 51 + H TYR 259 far 0 99 0 - 7.4-05.2 Violated in 20 structures by 4.00 A. Peak 823 from n15no.peaks (4.27, 8.33, 120.36 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 43 + H TYR 59 far 0 100 0 - 5.8-18.8 HA GLU 40 + H TYR 59 far 0 69 0 - 6.9-20.8 HA HIS 69 + H TYR 59 far 0 79 0 - 8.0-12.7 HA LEU 82 + H TYR 259 far 0 79 0 - 9.8-91.7 Violated in 20 structures by 5.70 A. Peak 824 from n15no.peaks (1.91, 8.29, 119.41 ppm; 2.95 A): 2 out of 17 assignments used, quality = 0.97: * HB3 LYS 77 + H LYS 77 OK 84 97 100 87 2.1-3.6 4.0=39, 3.0/830=32, 3.0/1932=25, 4.2/1557=16...(13) HB3 LYS 76 + H LYS 77 OK 82 96 100 86 2.6-4.2 2263=44, 3.7/827=29, 3.0/1923=19, 4.8/2261=16...(14) HB2 LYS 80 - H LYS 77 poor 5 94 23 25 4.2-6.7 2266/3.0=9, 2263=5, ~2266=3, ~2577=3...(8) HB3 HIS 75 - H LYS 77 far 2 83 3 - 4.4-6.1 HB3 LYS 80 - H LYS 77 far 0 94 0 - 4.8-7.5 HB2 ARG 78 - H LYS 77 far 0 87 0 - 4.8-6.3 HB3 LYS 73 - H LYS 77 far 0 96 0 - 4.9-6.1 HB VAL 102 - H LYS 277 far 0 85 0 - 6.4-66.0 HB3 LYS 67 - H LYS 77 far 0 92 0 - 6.4-15.3 HB3 LYS 67 - H LYS 277 far 0 92 0 - 7.0-98.1 HG3 PRO 37 - H LYS 77 far 0 94 0 - 7.2-43.3 HB3 HIS 75 - H LYS 277 far 0 83 0 - 7.4-03.0 HB VAL 102 - H LYS 77 far 0 85 0 - 7.5-48.1 HB2 ARG 78 - H LYS 277 far 0 87 0 - 7.6-05.3 HB3 GLU 85 - H LYS 77 far 0 97 0 - 9.0-18.3 HB3 LYS 76 - H LYS 277 far 0 96 0 - 9.7-02.9 HB2 LYS 80 - H LYS 277 far 0 94 0 - 9.8-02.3 Violated in 0 structures by 0.00 A. Peak 825 from n15no.peaks (4.01, 8.29, 119.41 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.96: * HA LYS 77 + H LYS 77 OK 90 90 100 100 2.7-2.8 3.0=100 HA LYS 73 + H LYS 77 OK 64 91 90 78 3.6-5.4 2184/827=35, 2187/1932=28, 5.4/833=23, 2702/830=13...(9) HB3 SER 83 - H LYS 277 far 0 53 0 - 7.9-03.5 HA LYS 73 - H LYS 277 far 0 91 0 - 8.4-07.2 HB3 SER 83 - H LYS 77 far 0 53 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 826 from n15no.peaks (7.53, 8.29, 119.41 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.99: * H ARG 78 + H LYS 77 OK 94 97 100 97 2.5-2.8 1557=63, 767/836=40, 5.0/830=28, 5.0/1932=24...(16) H HIS 75 + H LYS 77 OK 77 91 100 85 3.6-4.4 1280/827=40, 3.6/833=40, 4.0/835=15, 2044/836=12...(13) HE21 GLN 81 - H LYS 277 far 0 96 0 - 6.4-04.1 HE21 GLN 81 - H LYS 77 far 0 96 0 - 6.9-12.1 H ARG 78 - H LYS 277 far 0 97 0 - 9.1-05.6 Violated in 0 structures by 0.00 A. Peak 827 from n15no.peaks (7.64, 8.29, 119.41 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.97: * H LYS 76 + H LYS 77 OK 97 97 100 100 2.3-2.4 1302=94, 2312/3.0=44, 3.7/2263=27, 612/5.3=26...(17) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (1.67, 8.29, 119.41 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.97: * HG3 LYS 76 + H LYS 77 OK 93 94 100 99 2.6-4.2 1923=52, 1922/827=44, 3.9/2261=43, 3.0/2263=42...(20) HD3 LYS 76 + H LYS 77 OK 65 81 83 97 1.9-5.8 3.0/2261=53, 3.0/1923=43, 3.8/2263=33, 3.0/1926=30...(14) HD3 LYS 67 - H LYS 77 far 0 61 0 - 5.9-16.7 HG3 LYS 73 - H LYS 77 far 0 98 0 - 5.9-7.7 HG2 ARG 71 - H LYS 77 far 0 78 0 - 6.5-13.3 HD3 LYS 76 - H LYS 277 far 0 81 0 - 7.2-04.9 HG3 LYS 73 - H LYS 277 far 0 98 0 - 8.2-08.7 HB2 LEU 54 - H LYS 77 far 0 98 0 - 8.8-19.3 HD3 LYS 67 - H LYS 277 far 0 61 0 - 8.8-97.6 HG3 LYS 76 - H LYS 277 far 0 94 0 - 8.9-05.2 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (8.30, 8.29, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H LYS 77 + H LYS 77 OK 97 97 - 100 Peak 830 from n15no.peaks (1.57, 8.29, 119.41 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.97: * HG3 LYS 77 + H LYS 77 OK 97 97 100 99 2.5-4.0 1930=69, 2692/3.0=61, 1.8/1932=60, 3.0/824=38...(15) HB2 LEU 82 - H LYS 277 far 0 73 0 - 8.8-05.9 Violated in 1 structures by 0.00 A. Peak 831 from n15no.peaks (3.70, 8.29, 119.41 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.61: * HA LYS 76 + H LYS 77 OK 61 61 100 100 3.4-3.5 3.6=100 HA LYS 76 - H LYS 277 far 0 61 0 - 9.3-02.0 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (1.43, 8.29, 119.41 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.96: * HG2 LYS 77 + H LYS 77 OK 93 93 100 100 2.1-4.3 1.8/830=82, 1932=80, 2262/2261=45, ~2692=44...(16) HG2 ARG 78 + H LYS 77 OK 49 97 53 95 3.9-5.9 1.8/836=78, 1458/5.7=33, 5.1/1557=26, 7.6=17...(10) QB ALA 55 - H LYS 77 far 5 96 5 - 5.4-13.6 HB2 LEU 79 - H LYS 77 far 0 90 0 - 5.7-7.8 HG2 ARG 78 - H LYS 277 far 0 97 0 - 6.5-05.4 QB ALA 92 - H LYS 77 far 0 66 0 - 7.5-23.4 QB ALA 92 - H LYS 277 far 0 66 0 - 8.0-55.3 HB2 LEU 79 - H LYS 277 far 0 90 0 - 8.2-02.4 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (4.39, 8.29, 119.41 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.78: * HA ASP 74 + H LYS 77 OK 78 97 100 80 2.9-3.5 3.6/826=28, 2685/2684=27, 2678/2261=26, 6.4/827=25...(7) HA PRO 86 - H LYS 77 far 0 94 0 - 6.2-18.3 HA SER 83 - H LYS 77 far 0 92 0 - 9.2-12.4 HA PRO 86 - H LYS 277 far 0 94 0 - 9.9-95.6 HA SER 83 - H LYS 277 far 0 92 0 - 9.9-03.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (4.18, 8.29, 119.41 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 92 + H LYS 277 far 0 75 0 - 9.0-85.8 HA ALA 92 + H LYS 77 far 0 75 0 - 9.2-27.6 HA GLU 93 + H LYS 77 far 0 91 0 - 9.4-31.1 HA CYS 56 + H LYS 77 far 0 77 0 - 9.8-19.8 Violated in 20 structures by 8.72 A. Peak 835 from n15no.peaks (2.99, 8.29, 119.41 ppm; 4.60 A): 2 out of 9 assignments used, quality = 0.94: HE3 LYS 76 + H LYS 77 OK 77 77 100 100 2.1-4.4 2261=75, 2678/833=62, 203/3.0=53, 3.9/1923=47...(12) HB2 HIS 75 + H LYS 77 OK 74 80 100 94 4.6-5.8 2028/827=60, 6.1/833=35, 4.0/826=30, 2645/3.6=24...(9) HE3 LYS 80 - H LYS 77 far 12 97 13 - 4.6-10.1 HE3 LYS 67 - H LYS 77 far 2 95 3 - 5.8-17.4 HE3 LYS 67 - H LYS 277 far 0 95 0 - 7.1-96.8 HG SER 63 - H LYS 77 far 0 80 0 - 7.2-21.0 HD2 ARG 94 - H LYS 77 far 0 77 0 - 8.2-33.4 HE3 LYS 76 - H LYS 277 far 0 77 0 - 8.8-05.7 HB2 HIS 75 - H LYS 277 far 0 80 0 - 9.1-01.7 Violated in 0 structures by 0.00 A. Peak 836 from n15no.peaks (2.04, 8.29, 119.41 ppm; 4.14 A): 1 out of 9 assignments used, quality = 0.83: HG3 ARG 78 + H LYS 77 OK 83 96 100 87 3.8-4.4 767/4.7=47, 1.8/832=26, 7.6=16, 2523/5.7=15...(11) HG2 PRO 37 - H LYS 77 far 0 93 0 - 7.7-42.8 HB2 GLU 85 - H LYS 77 far 0 91 0 - 7.7-17.8 HG3 ARG 78 - H LYS 277 far 0 96 0 - 8.1-06.3 HB3 GLU 90 - H LYS 77 far 0 88 0 - 8.1-26.4 HB3 GLU 93 - H LYS 77 far 0 72 0 - 8.3-31.3 HB3 GLU 93 - H LYS 277 far 0 72 0 - 8.6-86.7 HB2 GLU 85 - H LYS 277 far 0 91 0 - 8.7-99.1 HB3 GLU 91 - H LYS 77 far 0 97 0 - 9.6-28.2 Violated in 14 structures by 0.06 A. Peak 837 from n15no.peaks (7.51, 8.30, 118.57 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 45 + H ASP 44 OK 99 100 100 99 1.6-3.5 781=96, 2616/3.6=33, 784/4.0=32, 2153/4.0=29...(14) H LEU 45 - H ASP 244 far 0 100 0 - 6.9-05.4 Violated in 4 structures by 0.03 A. Peak 838 from n15no.peaks (2.54, 8.30, 118.57 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.92: * HB3 ASP 44 + H ASP 44 OK 92 98 100 95 2.1-3.8 4.0=69, 1.8/840=60, 4.6/837=34, 7.3/843=11...(8) HB3 TYR 59 - H ASP 44 far 0 78 0 - 6.2-17.6 HB3 ASP 44 - H ASP 244 far 0 98 0 - 6.4-06.4 HB3 TYR 59 - H ASP 244 far 0 78 0 - 7.1-01.0 Violated in 4 structures by 0.03 A. Peak 839 from n15no.peaks (4.62, 8.30, 118.57 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 44 + H ASP 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 44 - H ASP 244 far 2 100 3 - 4.5-04.6 Violated in 0 structures by 0.00 A. Peak 840 from n15no.peaks (2.71, 8.30, 118.57 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.70: * HB2 ASP 44 + H ASP 44 OK 70 70 100 100 2.1-3.9 4.0=98, 1.8/838=86, 2153/837=45, 7.3/843=16...(7) HB2 ASP 44 - H ASP 244 far 2 70 3 - 4.9-06.6 HB2 ASN 65 - H ASP 244 far 0 78 0 - 8.0-99.0 Violated in 1 structures by 0.01 A. Peak 841 from n15no.peaks (8.31, 8.30, 118.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ASP 44 + H ASP 44 OK 98 98 - 100 Peak 842 from n15no.peaks (3.84, 8.30, 118.57 ppm; 4.19 A): 1 out of 13 assignments used, quality = 0.99: * HD2 PRO 43 + H ASP 44 OK 99 100 100 99 2.6-4.5 2.3/843=71, 1.8/846=54, 1307/3.6=49, 5.6=42...(12) HA3 GLY 48 - H ASP 244 far 9 93 10 - 3.6-05.6 HD3 PRO 37 - H ASP 44 far 4 85 5 - 4.5-15.2 HA3 GLY 48 - H ASP 44 lone 1 93 23 5 3.5-12.9 5.3/846=5 HD3 PRO 37 - H ASP 244 far 0 85 0 - 6.1-09.0 HD2 PRO 37 - H ASP 44 far 0 85 0 - 6.2-13.6 HD2 PRO 43 - H ASP 244 far 0 100 0 - 6.3-07.7 HA3 GLY 99 - H ASP 244 far 0 65 0 - 6.4-51.3 HB2 SER 100 - H ASP 244 far 0 98 0 - 7.0-47.7 HD2 PRO 37 - H ASP 244 far 0 85 0 - 7.7-10.7 HB2 SER 100 - H ASP 44 far 0 98 0 - 8.8-64.2 HA THR 64 - H ASP 244 far 0 95 0 - 9.2-97.4 HA3 GLY 99 - H ASP 44 far 0 65 0 - 9.3-60.1 Violated in 2 structures by 0.04 A. Peak 843 from n15no.peaks (1.95, 8.30, 118.57 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.97: * HG2 PRO 43 + H ASP 44 OK 97 100 100 97 1.9-4.6 2.3/842=68, 5.0=56, 2.3/846=49, 1.8/1531=37...(7) HG2 PRO 43 - H ASP 244 far 5 100 5 - 5.2-05.5 HG3 PRO 46 - H ASP 244 far 0 31 0 - 5.7-02.0 HG3 PRO 46 - H ASP 44 far 0 31 0 - 5.8-9.6 Violated in 7 structures by 0.08 A. Peak 844 from n15no.peaks (1.28, 8.30, 118.57 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.28: HG LEU 45 + H ASP 44 OK 28 62 58 78 3.3-7.0 5.3/837=46, 1701/7.8=19, 8.0=17, 8.1/838=17...(6) HG LEU 45 - H ASP 244 far 0 62 0 - 6.0-01.7 HG2 ARG 52 - H ASP 44 far 0 87 0 - 7.3-23.2 HG2 ARG 52 - H ASP 244 far 0 87 0 - 8.5-94.2 Violated in 17 structures by 1.15 A. Peak 845 from n15no.peaks (4.28, 8.30, 118.57 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.92: * HA PRO 43 + H ASP 44 OK 92 92 100 100 2.6-3.6 3.6=100 HA PRO 43 - H ASP 244 far 0 92 0 - 5.7-05.1 HA ALA 39 - H ASP 44 far 0 78 0 - 6.6-12.2 HA ALA 39 - H ASP 244 far 0 78 0 - 7.7-06.6 HA GLU 40 - H ASP 44 far 0 96 0 - 7.9-11.3 HA ALA 96 - H ASP 244 far 0 70 0 - 9.3-59.0 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (3.67, 8.30, 118.57 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.98: * HD3 PRO 43 + H ASP 44 OK 98 98 100 100 2.8-4.8 1.8/842=89, 2.3/843=84, 406/3.6=83, 5.6=60...(11) HA3 GLY 49 - H ASP 44 poor 17 85 43 47 3.7-15.8 2097/7.0=24, 2094/7.2=24, 1561/7.5=7 HA3 GLY 49 - H ASP 244 far 13 85 15 - 4.2-03.2 HD3 PRO 43 - H ASP 244 far 0 98 0 - 7.2-07.3 Violated in 1 structures by 0.00 A. Peak 847 from n15no.peaks (3.79, 8.14, 116.17 ppm; 3.46 A): 2 out of 9 assignments used, quality = 0.98: HA LYS 67 + H THR 68 OK 92 92 100 100 3.4-3.5 3.6=91, 3.0/571=52, 3.0/848=28, 4.1/857=28...(20) * HA THR 68 + H THR 68 OK 81 81 100 100 2.8-2.9 3.0=100 HA SER 63 - H THR 68 far 0 84 0 - 5.4-6.7 HB3 SER 63 - H THR 68 far 0 87 0 - 6.7-8.6 HA PHE 70 - H THR 68 far 0 89 0 - 6.7-7.2 HA THR 68 - H THR 268 far 0 81 0 - 7.9-09.7 HA PHE 70 - H THR 268 far 0 89 0 - 9.1-03.6 HD2 PRO 46 - H THR 268 far 0 82 0 - 10.0-98.9 HA3 GLY 99 - H THR 68 far 0 65 0 - 10.0-46.3 Violated in 0 structures by 0.00 A. Peak 848 from n15no.peaks (1.88, 8.14, 116.17 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.94: * HB3 LYS 67 + H THR 68 OK 83 85 100 98 2.6-4.1 4.6=52, 3.9/571=46, 2.9/857=41, 3.0/847=32...(14) HB3 LEU 66 + H THR 68 OK 63 77 98 84 4.4-5.0 4.2/571=42, 1233/3.6=23, 5.8/853=21, 492/485=19...(11) HB3 HIS 75 - H THR 68 far 2 91 3 - 5.2-11.4 HB3 LYS 76 - H THR 68 far 2 77 3 - 4.1-15.3 HB3 LYS 76 - H THR 268 far 2 77 3 - 4.6-97.1 HB3 ARG 71 - H THR 68 far 2 73 3 - 5.1-8.3 HB3 ARG 71 - H THR 268 far 0 73 0 - 6.3-08.7 HB2 ARG 78 - H THR 68 far 0 89 0 - 6.5-15.7 HB VAL 102 - H THR 268 far 0 90 0 - 7.4-58.8 HB3 HIS 75 - H THR 268 far 0 91 0 - 7.7-01.8 HB3 LYS 73 - H THR 68 far 0 53 0 - 9.4-15.4 HB3 ARG 94 - H THR 68 far 0 79 0 - 9.6-41.8 Violated in 5 structures by 0.01 A. Peak 849 from n15no.peaks (4.14, 8.14, 116.17 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.91: * HB THR 68 + H THR 68 OK 91 91 100 100 2.2-3.3 2172=96, 2.1/850=59, 486/485=45, ~19=29...(12) HB THR 68 - H THR 268 far 0 91 0 - 5.8-10.0 HB THR 64 - H THR 68 far 0 91 0 - 5.8-7.0 HA HIS 75 - H THR 68 far 0 55 0 - 6.7-12.9 HA HIS 75 - H THR 268 far 0 55 0 - 8.2-99.8 HB THR 64 - H THR 268 far 0 91 0 - 8.4-07.7 HA LEU 50 - H THR 68 far 0 77 0 - 8.4-15.3 HA ARG 78 - H THR 68 far 0 84 0 - 9.1-17.9 HA ALA 55 - H THR 68 far 0 92 0 - 9.2-15.2 HA LYS 80 - H THR 68 far 0 88 0 - 9.7-21.1 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.22, 8.14, 116.17 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.92: * QG2 THR 68 + H THR 68 OK 92 92 100 100 3.0-3.8 4.0=84, 2.1/849=76, 857/3.0=68, 489/485=48...(13) QG2 THR 68 - H THR 268 far 7 92 8 - 4.5-75.9 HB2 LEU 50 - H THR 68 far 0 91 0 - 7.7-14.5 HB3 LEU 45 - H THR 268 far 0 50 0 - 8.8-97.7 Violated in 1 structures by 0.00 A. Peak 851 from n15no.peaks (7.59, 8.14, 116.17 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.92: * H HIS 69 + H THR 68 OK 92 92 100 100 2.2-2.7 1228=97, 486/849=52, 489/850=44, 487/855=37...(16) QE PHE 70 - H THR 68 poor 15 67 33 69 4.3-6.7 6.4/855=20, 134/3.6=19, 573/571=16, 141/6.8=14...(8) H HIS 69 - H THR 268 far 0 92 0 - 7.0-07.3 QE PHE 70 - H THR 268 far 0 67 0 - 8.6-80.6 H LYS 80 - H THR 68 far 0 85 0 - 9.2-18.5 Violated in 0 structures by 0.00 A. Peak 852 from n15no.peaks (8.14, 8.14, 116.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * H THR 68 + H THR 68 OK 84 84 - 100 Peak 853 from n15no.peaks (4.33, 8.13, 116.17 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.34: HA ASN 65 + H THR 68 OK 34 78 100 43 3.3-4.1 6.9/571=20, 5.8/848=12, 1542/6.3=9, 7.9/847=7 HA ALA 96 - H THR 68 far 0 80 0 - 6.9-43.8 HA ASN 65 - H THR 268 far 0 78 0 - 7.1-08.2 Violated in 2 structures by 0.01 A. Peak 854 from n15no.peaks (7.98, 8.14, 116.17 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.92: * H LYS 67 + H THR 68 OK 92 92 100 100 2.6-2.9 571=100, 565/857=43, 3.0/847=37, 568/5.5=29...(17) H ALA 57 - H THR 68 far 0 71 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (7.89, 8.14, 116.17 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.69: H PHE 70 + H THR 68 OK 69 75 100 91 3.9-4.3 487/485=53, 4.5/856=37, 7.2/850=19, 246/7.1=19...(11) H THR 64 - H THR 68 far 0 84 0 - 5.7-7.1 H PHE 70 - H THR 268 far 0 75 0 - 8.1-05.9 Violated in 11 structures by 0.05 A. Peak 856 from n15no.peaks (2.94, 8.14, 116.17 ppm; 4.76 A): 1 out of 11 assignments used, quality = 0.86: HB3 HIS 69 + H THR 68 OK 86 86 100 100 4.4-4.9 482/485=79, 4.5/855=56, 1892/3.0=55, 2414/2172=54...(12) HG SER 63 - H THR 68 far 8 62 13 - 5.9-7.8 HB2 HIS 75 - H THR 68 far 3 62 5 - 6.1-10.2 HB2 CYS 53 - H THR 68 far 2 77 3 - 6.1-10.4 HB2 HIS 75 - H THR 268 far 0 62 0 - 6.7-01.7 HB3 HIS 69 - H THR 268 far 0 86 0 - 7.0-05.5 HB3 ASP 62 - H THR 68 far 0 84 0 - 7.1-10.6 HD2 ARG 94 - H THR 68 far 0 65 0 - 8.1-41.5 HB3 ASP 62 - H THR 268 far 0 84 0 - 8.1-05.0 HE3 LYS 76 - H THR 68 far 0 65 0 - 8.8-16.1 HE3 LYS 76 - H THR 268 far 0 65 0 - 9.2-98.4 Violated in 6 structures by 0.08 A. Peak 857 from n15no.peaks (1.63, 8.14, 116.17 ppm; 4.64 A): 1 out of 7 assignments used, quality = 0.92: * HG2 LYS 67 + H THR 68 OK 92 92 100 100 2.3-4.7 565/571=73, 1235/3.6=67, 5.5=59, 1.8/995=58...(13) HD2 LYS 76 - H THR 68 far 0 91 0 - 7.1-16.4 HD2 LYS 76 - H THR 268 far 0 91 0 - 7.2-98.6 HB3 LEU 79 - H THR 68 far 0 48 0 - 8.1-16.5 HB3 LEU 79 - H THR 268 far 0 48 0 - 9.2-93.6 HG2 LYS 67 - H THR 268 far 0 92 0 - 9.7-06.6 HB2 ARG 52 - H THR 68 far 0 58 0 - 9.8-13.3 Violated in 2 structures by 0.00 A. Peak 859 from n15no.peaks (7.92, 7.90, 106.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H GLY 49 + H GLY 49 OK 97 97 - 100 Peak 860 from n15no.peaks (3.62, 7.90, 106.85 ppm; 3.56 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA3 GLY 49 - H GLY 49 Peak 861 from n15no.peaks (3.95, 7.90, 106.85 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.87: * HA2 GLY 49 + H GLY 49 OK 87 87 100 100 2.3-2.9 3.0=100 HA ILE 61 - H GLY 49 poor 13 86 33 48 2.8-9.5 2413/6.8=14, 2555/6.8=14, 694/4.7=12, 707/7.5=6...(7) HA ILE 61 - H GLY 249 far 2 86 3 - 5.0-05.3 HA2 GLY 49 - H GLY 249 far 0 87 0 - 6.7-05.3 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (8.12, 7.90, 106.85 ppm; 3.70 A): 2 out of 7 assignments used, quality = 0.85: * H GLY 48 + H GLY 49 OK 79 99 100 80 1.6-4.0 689=59, 694/3.0=29, 691/7.5=12, 7.6/863=11...(6) H ASP 42 + H GLY 49 OK 27 99 35 77 2.1-15.0 1560/3.5=39, 504/868=24, 1578/1686=23, 501/3.5=15...(6) H PHE 41 - H GLY 249 far 4 79 5 - 3.6-08.5 H PHE 41 - H GLY 49 far 4 79 5 - 4.2-19.1 H GLY 48 - H GLY 249 far 2 99 3 - 3.9-05.2 H ASP 42 - H GLY 249 lone 1 99 23 3 2.5-07.3 1578/1686=2 H SER 100 - H GLY 49 far 0 79 0 - 9.6-58.4 Violated in 1 structures by 0.02 A. Peak 863 from n15no.peaks (7.28, 7.90, 106.85 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.95: * H LEU 50 + H GLY 49 OK 95 98 100 96 1.7-4.6 598=81, 4.5/1686=35, 4.8/872=30, 2659/3.5=21...(8) QE PHE 41 - H GLY 49 far 16 90 18 - 2.5-14.4 QE PHE 41 - H GLY 249 far 14 90 15 - 3.5-80.8 HZ PHE 41 - H GLY 49 far 7 94 8 - 3.3-16.8 H LEU 50 - H GLY 249 far 2 98 3 - 5.1-04.5 HZ PHE 41 - H GLY 249 far 0 94 0 - 5.7-01.7 H ARG 58 - H GLY 49 far 0 74 0 - 9.3-13.2 H ARG 58 - H GLY 249 far 0 74 0 - 10.0-98.0 Violated in 7 structures by 0.18 A. Peak 864 from n15no.peaks (3.81, 7.90, 106.85 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.92: * HA3 GLY 48 + H GLY 49 OK 92 92 100 100 2.2-3.6 3.5=100 HD2 PRO 43 - H GLY 49 far 9 58 15 - 2.2-15.8 HD2 PRO 43 - H GLY 249 far 4 58 8 - 4.3-05.0 HA3 GLY 48 - H GLY 249 far 2 92 3 - 4.0-04.2 HA SER 63 - H GLY 49 far 0 97 0 - 8.0-13.8 HA3 GLY 99 - H GLY 49 far 0 99 0 - 8.9-55.8 Violated in 0 structures by 0.00 A. Peak 865 from n15no.peaks (1.26, 7.90, 106.85 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.72: * HB3 LEU 45 + H GLY 49 OK 72 90 80 100 1.9-11.6 1.8/867=69, 2096/3.0=60, 2097/3.0=60, 3.1/868=53...(11) HB3 LEU 45 - H GLY 249 poor 18 90 20 - 2.8-05.6 HG2 ARG 52 - H GLY 49 far 0 99 0 - 6.0-10.9 Violated in 6 structures by 1.17 A. Peak 866 from n15no.peaks (3.53, 7.90, 106.85 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.69: * HA2 GLY 48 + H GLY 49 OK 69 69 100 100 2.1-3.5 3.5=100 HA2 GLY 48 - H GLY 249 far 3 69 5 - 5.2-05.8 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (0.88, 7.90, 106.85 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.79: * HB2 LEU 45 + H GLY 49 OK 79 99 80 100 1.9-11.9 1.8/865=86, 3.1/868=61, ~2096=48, ~2097=48...(14) HB2 LEU 45 - H GLY 249 poor 20 99 20 - 2.7-06.2 QG1 VAL 102 - H GLY 49 far 2 99 3 - 5.4-57.1 QG2 VAL 102 - H GLY 49 far 0 99 0 - 6.7-55.4 QD2 LEU 54 - H GLY 249 far 0 99 0 - 8.3-59.6 QD2 LEU 54 - H GLY 49 far 0 99 0 - 8.4-15.0 Violated in 4 structures by 1.10 A. Peak 868 from n15no.peaks (0.62, 7.90, 106.85 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.61: * QD2 LEU 45 + H GLY 49 OK 61 74 83 100 1.9-12.0 3.1/865=72, 3.1/867=67, 1998/3.0=52, 2000/3.0=52...(13) QD2 LEU 45 - H GLY 249 poor 17 74 23 - 2.3-71.6 Violated in 5 structures by 1.15 A. Peak 871 from n15no.peaks (4.41, 7.90, 106.85 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.22: * HA PRO 46 + H GLY 49 OK 22 81 33 85 4.8-9.6 6.1/865=37, 6.1/867=35, 696/4.7=34, 6.4/868=32 HA PRO 46 - H GLY 249 far 4 81 5 - 5.3-03.4 HA PRO 37 - H GLY 49 far 2 90 3 - 3.6-19.6 HA PRO 37 - H GLY 249 far 0 90 0 - 6.7-05.9 HB3 SER 100 - H GLY 49 far 0 85 0 - 7.9-59.2 Violated in 20 structures by 2.05 A. Peak 872 from n15no.peaks (1.60, 7.90, 106.85 ppm; 4.63 A): 1 out of 6 assignments used, quality = 0.75: HG LEU 50 + H GLY 49 OK 75 87 90 96 3.2-6.4 2.1/1686=81, 4.8/863=52, 8.2=18, 223/873=14...(8) HB2 ARG 52 - H GLY 49 far 12 98 13 - 4.6-9.6 HB2 PRO 46 - H GLY 49 far 11 61 18 - 4.1-10.0 HG LEU 50 - H GLY 249 far 7 87 8 - 2.2-05.3 HB2 PRO 46 - H GLY 249 far 5 61 8 - 4.0-05.0 HB2 ARG 52 - H GLY 249 far 0 98 0 - 8.4-99.9 Violated in 12 structures by 0.51 A. Peak 873 from n15no.peaks (6.71, 7.90, 106.85 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.88: * QE TYR 59 + H GLY 49 OK 88 90 98 100 1.8-5.9 219/3.0=75, 220/3.0=73, ~86=53, 301/1686=49...(9) QE TYR 59 - H GLY 249 far 5 90 5 - 2.9-80.7 QE PHE 60 - H GLY 49 far 0 81 0 - 6.6-12.2 QE PHE 60 - H GLY 249 far 0 81 0 - 9.0-77.5 Violated in 9 structures by 0.33 A. Peak 875 from n15no.peaks (2.92, 7.38, 114.96 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.96: * HB3 ASP 62 + H ASP 62 OK 96 98 100 99 2.7-3.5 3.8=90, 679/4.6=38, 1581/884=28, 466/4.6=28...(12) HB3 ASP 62 - H ASP 262 far 0 98 0 - 5.4-06.5 HD2 ARG 58 - H ASP 262 far 0 73 0 - 5.8-05.2 HB2 CYS 53 - H ASP 62 far 0 99 0 - 7.4-11.3 HD2 ARG 58 - H ASP 62 far 0 73 0 - 8.2-10.8 HB2 CYS 53 - H ASP 262 far 0 99 0 - 9.3-98.6 Violated in 1 structures by 0.01 A. Peak 876 from n15no.peaks (4.09, 7.38, 114.96 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.99: * HA ASP 62 + H ASP 62 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 47 - H ASP 62 far 10 98 10 - 5.0-17.1 HA2 GLY 47 - H ASP 262 far 2 98 3 - 4.8-00.0 HA ASP 62 - H ASP 262 far 0 99 0 - 6.7-04.9 Violated in 0 structures by 0.00 A. Peak 877 from n15no.peaks (8.80, 7.39, 114.96 ppm; 3.75 A): 3 out of 6 assignments used, quality = 1.00: * H ILE 61 + H ASP 62 OK 99 100 100 100 1.7-3.1 459=66, 466/3.8=36, 458/879=33, 4.5/1591=32...(16) H ASN 65 + H ASP 62 OK 60 65 100 93 3.3-4.3 422=50, 3.9/1523=44, 3.9/1792=35, 412/3.8=15...(13) H ILE 61 + H ASP 262 OK 21 100 33 65 4.5-04.3 459=15, 453/4.1=11, 457/3.6=10, 1579/4.4=9...(15) H HIS 51 - H ASP 62 far 15 97 15 - 4.1-7.5 H HIS 51 - H ASP 262 far 0 97 0 - 5.8-04.5 H ASN 65 - H ASP 262 far 0 65 0 - 6.3-05.3 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (1.02, 7.38, 114.96 ppm; 3.87 A): 3 out of 5 assignments used, quality = 0.98: * QG2 ILE 61 + H ASP 62 OK 93 94 100 100 1.8-4.0 4.4=69, 2.1/885=49, 3.2/884=42, 3.2/883=41...(18) HB2 LEU 66 + H ASP 62 OK 59 99 83 72 3.5-6.2 1966/6.3=21, 6.8/1523=18, 2638/2.9=16, 425/422=16...(9) QG2 ILE 61 + H ASP 262 OK 25 94 40 67 2.9-68.9 1574=16, 9/3.6=13, 2.1/885=10, 453/4.5=10...(16) HB2 LEU 66 - H ASP 262 far 0 99 0 - 6.7-00.6 QB ALA 95 - H ASP 62 far 0 58 0 - 8.2-38.0 Violated in 1 structures by 0.00 A. Peak 879 from n15no.peaks (3.08, 7.38, 114.96 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.92: * HB3 PHE 60 + H ASP 62 OK 92 92 100 99 2.4-3.7 1.8/881=69, 2270=60, 3.0/887=40, 2.5/888=39...(15) HB3 PHE 60 - H ASP 262 far 5 92 5 - 5.3-04.2 HB3 PHE 41 - H ASP 62 far 0 58 0 - 7.2-18.5 HB3 PHE 41 - H ASP 262 far 0 58 0 - 8.3-03.1 Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.72, 7.38, 114.96 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.89: * HB2 ASN 65 + H ASP 62 OK 86 92 95 98 2.4-6.1 1.8/1523=86, 1792=48, 3.9/422=45, 1699/879=32...(7) HB3 HIS 51 + H ASP 62 OK 23 78 55 54 3.3-8.5 4.0/1334=42, 1699/879=9, 108/888=8, 1486/4.6=3 HB3 HIS 51 - H ASP 262 far 2 78 3 - 4.6-02.6 HB2 ASN 65 - H ASP 262 far 0 92 0 - 6.3-04.3 Violated in 5 structures by 0.07 A. Peak 881 from n15no.peaks (2.57, 7.38, 114.96 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.97: * HB2 PHE 60 + H ASP 62 OK 97 97 100 100 2.4-4.2 1.8/879=84, 3.0/887=46, 2.5/888=45, 2276=44...(13) HB3 TYR 59 - H ASP 262 far 2 99 3 - 5.8-06.5 HB2 PHE 60 - H ASP 262 far 0 97 0 - 6.3-03.4 HB3 TYR 59 - H ASP 62 far 0 99 0 - 6.4-9.2 HB2 HIS 69 - H ASP 262 far 0 94 0 - 7.0-99.9 HB2 HIS 69 - H ASP 62 far 0 94 0 - 7.3-10.7 Violated in 1 structures by 0.01 A. Peak 882 from n15no.peaks (3.96, 7.38, 114.96 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.98: * HA ILE 61 + H ASP 62 OK 98 98 100 100 3.4-3.6 3.6=100 HA ILE 61 - H ASP 262 far 10 98 10 - 4.7-02.3 HA2 GLY 49 - H ASP 62 far 0 98 0 - 6.3-10.4 HA2 GLY 49 - H ASP 262 far 0 98 0 - 8.6-03.7 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.32, 7.38, 114.96 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.98: * HG13 ILE 61 + H ASP 62 OK 98 98 100 100 2.4-4.8 1.8/884=73, 1594=64, 3.0/885=55, 1587/1523=49...(19) HB3 LEU 50 - H ASP 62 poor 10 99 40 25 4.2-9.6 1150/3.6=10, 6.7/880=6, 1666/4.6=5, ~2637=5 HG13 ILE 61 - H ASP 262 far 10 98 10 - 4.2-03.8 HG LEU 45 - H ASP 62 far 0 97 0 - 6.6-14.9 HB3 LEU 50 - H ASP 262 far 0 99 0 - 7.0-04.4 HB3 ARG 58 - H ASP 262 far 0 94 0 - 7.3-02.3 HG LEU 45 - H ASP 262 far 0 97 0 - 7.8-04.3 HB3 ARG 58 - H ASP 62 far 0 94 0 - 8.3-10.9 Violated in 1 structures by 0.02 A. Peak 884 from n15no.peaks (1.49, 7.38, 114.96 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.99: * HG12 ILE 61 + H ASP 62 OK 99 99 100 100 1.7-4.0 1591=85, 1.8/883=76, 3.0/885=60, 1581/875=60...(21) HG12 ILE 61 - H ASP 262 far 5 99 5 - 4.8-03.1 HG3 LYS 67 - H ASP 262 far 0 86 0 - 6.3-03.4 QB ALA 96 - H ASP 262 far 0 86 0 - 6.9-38.3 HG3 LYS 67 - H ASP 62 far 0 86 0 - 7.4-9.9 QB ALA 96 - H ASP 62 far 0 86 0 - 7.5-41.4 Violated in 0 structures by 0.00 A. Peak 885 from n15no.peaks (2.00, 7.38, 114.96 ppm; 4.34 A): 2 out of 8 assignments used, quality = 0.99: * HB ILE 61 + H ASP 62 OK 99 99 100 100 2.7-4.4 4.4=93, 3.0/884=56, 3.0/883=54, 2.1/1574=54...(19) HB ILE 61 + H ASP 262 OK 20 99 30 68 4.3-01.0 2.1/1574=15, 8/3.6=15, 1578=13, 558/4.1=12...(12) HB3 GLU 40 - H ASP 62 far 5 99 5 - 4.4-20.3 HG3 PRO 46 - H ASP 262 far 4 79 5 - 5.2-05.8 HG3 PRO 46 - H ASP 62 far 4 79 5 - 5.5-13.0 HB3 PRO 37 - H ASP 62 far 2 94 3 - 5.5-23.0 HG3 PRO 43 - H ASP 62 far 0 60 0 - 8.1-18.5 HB3 GLU 40 - H ASP 262 far 0 99 0 - 9.1-07.6 Violated in 1 structures by 0.00 A. Peak 887 from n15no.peaks (4.71, 7.38, 114.96 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.97: * HA PHE 60 + H ASP 62 OK 96 96 100 100 3.8-4.5 3.0/879=76, 3.0/881=71, 3.6/459=47, 3.7/888=43...(14) HA PHE 60 + H ASP 262 OK 20 96 38 56 4.9-05.3 2628/4.1=12, 2629/5.4=11, 3.6/459=10, 2627/4.4=10...(9) HA ASN 38 - H ASP 62 far 2 76 3 - 4.8-21.9 HA TYR 59 - H ASP 62 far 0 97 0 - 6.5-8.1 HA TYR 59 - H ASP 262 far 0 97 0 - 7.7-03.9 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (7.08, 7.38, 114.96 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 60 + H ASP 62 OK 98 98 100 100 3.2-5.0 2.5/879=91, 2.5/881=86, 2558/1523=83, 3.7/887=54...(18) QD PHE 60 - H ASP 262 poor 19 98 35 55 4.3-80.9 3.7/887=11, 994/4.5=11, 111/5.4=11, 4.7/459=9...(9) Violated in 3 structures by 0.02 A. Peak 889 from n15no.peaks (4.68, 8.58, 121.71 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 890 from n15no.peaks (8.61, 8.58, 121.71 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 891 from n15no.peaks (2.87, 8.58, 121.71 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 892 from n15no.peaks (2.71, 8.58, 121.71 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 899 from n15no.peaks (4.25, 8.23, 124.98 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.88: HA VAL 84 + H GLU 85 OK 88 95 100 93 2.1-3.4 3.6=64, 3.2/906=36, 3.0/901=35, 3.0/907=34...(7) HA GLN 89 - H GLU 285 far 0 86 0 - 5.2-94.0 HA GLN 89 - H GLU 85 far 0 86 0 - 6.0-14.2 HA ALA 95 - H GLU 285 far 0 80 0 - 6.3-88.2 HA VAL 84 - H GLU 285 far 0 95 0 - 9.3-00.0 Violated in 5 structures by 0.06 A. Peak 900 from n15no.peaks (1.90, 8.23, 124.98 ppm; 3.67 A): 1 out of 14 assignments used, quality = 0.96: * HB3 GLU 85 + H GLU 85 OK 96 98 100 98 2.2-3.9 4.0=79, 1.8/904=66, 3.0/903=50, 6.4/899=19...(7) HB3 LYS 80 - H GLU 85 far 7 92 8 - 4.6-12.0 HB2 LYS 80 - H GLU 85 far 5 92 5 - 4.7-11.9 HB3 LYS 76 - H GLU 85 far 0 98 0 - 5.7-15.1 HB3 LYS 67 - H GLU 285 far 0 95 0 - 5.8-86.7 HB2 ARG 78 - H GLU 285 far 0 92 0 - 6.2-99.0 HB3 LYS 80 - H GLU 285 far 0 92 0 - 7.9-02.1 HB3 LYS 76 - H GLU 285 far 0 98 0 - 8.2-94.6 HB3 LYS 77 - H GLU 85 far 0 97 0 - 8.6-16.1 HB3 GLU 85 - H GLU 285 far 0 98 0 - 8.8-00.4 HB2 ARG 78 - H GLU 85 far 0 92 0 - 9.2-14.8 HB3 HIS 75 - H GLU 285 far 0 89 0 - 9.2-95.3 HB2 LYS 80 - H GLU 285 far 0 92 0 - 9.2-00.8 HB3 LYS 67 - H GLU 85 far 0 95 0 - 9.8-27.0 Violated in 9 structures by 0.05 A. Peak 901 from n15no.peaks (7.75, 8.23, 124.98 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: * H VAL 84 + H GLU 85 OK 98 98 100 100 1.9-4.4 559=92, 3.0/899=75, 555/906=54, 3.9/907=46...(8) H VAL 84 - H GLU 285 far 0 98 0 - 8.8-00.3 Violated in 13 structures by 0.13 A. Peak 902 from n15no.peaks (4.61, 8.23, 124.98 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 85 + H GLU 85 OK 95 95 100 100 2.3-2.9 3.0=100 HA TYR 87 - H GLU 85 far 0 84 0 - 5.3-9.2 HA TYR 87 - H GLU 285 far 0 84 0 - 8.4-96.0 HA GLU 85 - H GLU 285 far 0 95 0 - 9.2-01.7 Violated in 0 structures by 0.00 A. Peak 903 from n15no.peaks (2.32, 8.23, 124.98 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.95: * HG3 GLU 85 + H GLU 85 OK 95 98 100 97 1.9-4.1 3.0/900=65, 3.0/904=60, 2474=59, 7.0/899=19...(7) HG2 GLU 93 - H GLU 85 far 0 84 0 - 7.5-20.3 HG2 GLU 93 - H GLU 285 far 0 84 0 - 7.8-94.5 Violated in 2 structures by 0.01 A. Peak 904 from n15no.peaks (2.03, 8.23, 124.98 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.96: * HB2 GLU 85 + H GLU 85 OK 96 96 100 99 2.1-3.8 4.0=99 HB3 GLU 90 - H GLU 285 far 2 95 3 - 2.8-95.3 HB3 GLU 91 - H GLU 85 far 0 98 0 - 5.9-18.7 HB3 GLU 90 - H GLU 85 far 0 95 0 - 6.1-15.9 HB3 GLU 91 - H GLU 285 far 0 98 0 - 6.3-91.7 HG3 ARG 78 - H GLU 285 far 0 98 0 - 7.5-00.7 Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (8.25, 8.23, 124.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * H GLU 85 + H GLU 85 OK 66 66 - 100 Peak 906 from n15no.peaks (0.94, 8.23, 124.98 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.92: * QG2 VAL 84 + H GLU 85 OK 92 93 100 99 1.9-3.8 4.1=76, 3.2/899=65, 2.1/907=62, 555/901=45...(7) QD2 LEU 82 - H GLU 85 far 6 45 13 - 4.8-10.2 QG2 VAL 84 - H GLU 285 far 2 93 3 - 4.9-68.4 QD2 LEU 82 - H GLU 285 far 0 45 0 - 5.3-67.4 HG LEU 66 - H GLU 285 far 0 95 0 - 9.1-86.5 Violated in 3 structures by 0.01 A. Peak 907 from n15no.peaks (2.15, 8.23, 124.98 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.86: * HB VAL 84 + H GLU 85 OK 86 86 100 100 1.8-4.2 1847=88, 2.1/906=77, 3.0/899=76, 3.9/901=48...(7) HB VAL 84 - H GLU 285 far 0 86 0 - 6.9-99.9 Violated in 15 structures by 0.10 A. Peak 908 from n15no.peaks (3.75, 8.23, 124.98 ppm; 4.75 A): 0 out of 4 assignments used, quality = 0.00: HA LYS 76 + H GLU 285 far 2 61 3 - 5.6-95.9 HA LYS 76 + H GLU 85 far 2 61 3 - 5.8-14.9 HB3 SER 63 + H GLU 285 far 1 56 3 - 5.7-83.0 HB3 SER 63 + H GLU 85 far 0 56 0 - 9.8-32.6 Violated in 20 structures by 6.79 A. Peak 909 from n15no.peaks (4.79, 8.23, 124.98 ppm; 4.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 910 from n15no.peaks (1.63, 8.27, 124.12 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 911 from n15no.peaks (4.34, 8.27, 124.12 ppm; 3.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 912 from n15no.peaks (8.28, 8.27, 124.12 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 913 from n15no.peaks (7.48, 8.27, 124.12 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 914 from n15no.peaks (2.96, 8.27, 124.12 ppm; 4.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 915 from n15no.peaks (1.84, 8.27, 124.12 ppm; 5.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 916 from n15no.peaks (8.26, 8.24, 123.23 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 917 from n15no.peaks (4.34, 8.24, 123.23 ppm; 3.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 918 from n15no.peaks (2.08, 8.24, 123.23 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLN 89 + H TYR 101 far 0 47 0 - 6.6-31.0 HB2 ARG 71 + H TYR 101 far 0 55 0 - 8.0-50.6 HB3 GLU 93 + H TYR 101 far 0 33 0 - 8.0-26.7 HB3 GLU 93 + H TYR 301 far 0 33 0 - 8.4-82.2 HB2 ARG 71 + H TYR 301 far 0 55 0 - 8.5-70.3 HG3 PRO 46 + H TYR 101 far 0 44 0 - 9.9-60.1 Violated in 20 structures by 13.74 A. Peak 919 from n15no.peaks (0.96, 8.24, 123.23 ppm; 4.00 A): 0 out of 6 assignments used, quality = 0.00: QD1 ILE 61 + H TYR 101 far 1 35 3 - 5.4-51.2 QD1 LEU 50 + H TYR 101 far 0 28 0 - 8.1-51.2 QD1 LEU 54 + H TYR 101 far 0 41 0 - 8.5-43.0 QD1 ILE 61 + H TYR 301 far 0 35 0 - 9.3-29.0 QD1 LEU 50 + H TYR 301 far 0 28 0 - 9.4-24.0 HB2 ARG 58 + H TYR 101 far 0 56 0 - 9.7-54.5 Violated in 20 structures by 17.97 A. Peak 922 from n15no.peaks (4.68, 8.21, 122.57 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 923 from n15no.peaks (1.80, 8.21, 122.57 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 924 from n15no.peaks (1.62, 8.21, 122.57 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 926 from n15no.peaks (3.17, 8.21, 122.57 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 929 from n15no.peaks (1.46, 8.36, 122.89 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 930 from n15no.peaks (3.05, 8.10, 121.78 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.87: * HB3 PHE 41 + H PHE 41 OK 87 100 100 88 2.8-3.5 1617=48, 2.4/935=30, 1612/931=26, 500/4.6=21...(9) HB3 PHE 41 - H PHE 241 far 2 100 3 - 4.4-08.6 HB2 TYR 101 - H PHE 41 far 0 91 0 - 5.1-71.7 HB2 TYR 101 - H PHE 241 far 0 91 0 - 6.9-46.5 Violated in 19 structures by 0.31 A. Peak 931 from n15no.peaks (4.27, 8.10, 121.78 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.59: HA GLU 40 + H PHE 41 OK 59 64 100 91 2.1-3.4 3.6=58, 3.0/937=30, 3.0/934=29, 1612/930=26...(8) HA GLU 40 - H PHE 241 far 0 64 0 - 4.5-08.6 HA PRO 43 - H PHE 41 far 0 100 0 - 5.7-8.5 HA VAL 102 - H PHE 241 far 0 84 0 - 6.4-42.3 HA VAL 102 - H PHE 41 far 0 84 0 - 7.4-72.8 HA PRO 43 - H PHE 241 far 0 100 0 - 9.0-03.6 Violated in 12 structures by 0.18 A. Peak 932 from n15no.peaks (4.45, 8.10, 121.78 ppm; 3.64 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 100 100 2.3-2.9 3.0=100 HA PRO 37 - H PHE 41 poor 17 77 23 - 3.8-11.0 HB3 SER 100 - H PHE 41 far 2 84 3 - 3.7-66.2 HB3 SER 100 - H PHE 241 far 0 84 0 - 5.9-49.5 HA PHE 41 - H PHE 241 far 0 100 0 - 5.9-08.2 HA PRO 37 - H PHE 241 far 0 77 0 - 8.5-06.9 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (8.11, 8.10, 121.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H PHE 41 + H PHE 41 OK 92 92 - 100 Peak 934 from n15no.peaks (1.99, 8.10, 121.78 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.99: * HB3 GLU 40 + H PHE 41 OK 99 100 100 100 1.9-4.5 3.0/931=78, 1.8/937=73, 4.6=66, 277/4.6=43...(8) HB3 PRO 37 - H PHE 41 poor 8 96 23 36 4.6-10.5 7.2/938=17, 124/4.5=17, 6.9/1511=7 HG3 PRO 46 - H PHE 241 far 2 79 3 - 4.4-07.1 HB3 GLU 40 - H PHE 241 far 0 100 0 - 5.9-09.1 HB ILE 61 - H PHE 41 far 0 100 0 - 6.7-15.8 HB3 PRO 37 - H PHE 241 far 0 96 0 - 7.1-05.9 Violated in 14 structures by 0.15 A. Peak 935 from n15no.peaks (7.18, 8.10, 121.78 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.79: * QD PHE 41 + H PHE 41 OK 79 79 100 100 1.8-4.5 2.4/930=94, 4.5=93, 505/4.6=42, 6.2/931=33...(13) QD PHE 41 - H PHE 241 far 2 79 3 - 5.3-84.0 Violated in 3 structures by 0.02 A. Peak 936 from n15no.peaks (2.23, 8.10, 121.78 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 46 + H PHE 241 far 2 99 3 - 4.0-06.7 HB3 PRO 46 + H PHE 41 far 0 99 0 - 7.8-15.7 Violated in 19 structures by 7.53 A. Peak 937 from n15no.peaks (1.88, 8.10, 121.78 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.81: * HB2 GLU 40 + H PHE 41 OK 81 81 100 100 1.9-4.5 3.0/931=81, 1.8/934=73, 4.6=71, 3.0/1860=38...(8) HB2 GLU 40 - H PHE 241 far 0 81 0 - 5.9-10.8 HB VAL 102 - H PHE 241 far 0 93 0 - 7.9-41.8 HB3 LEU 66 - H PHE 41 far 0 96 0 - 8.4-23.6 HB VAL 102 - H PHE 41 far 0 93 0 - 9.8-73.6 Violated in 10 structures by 0.10 A. Peak 938 from n15no.peaks (1.41, 8.10, 121.78 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 39 + H PHE 41 OK 94 97 100 97 2.5-5.2 5.0/931=53, 273/4.6=48, 6.2=36, 5.8/937=34...(9) QB ALA 39 - H PHE 241 far 2 97 3 - 4.3-77.4 HB3 ARG 52 - H PHE 41 far 0 75 0 - 7.1-24.0 HB3 ARG 52 - H PHE 241 far 0 75 0 - 7.7-01.1 Violated in 7 structures by 0.12 A. Peak 939 from n15no.peaks (2.02, 8.20, 121.18 ppm; 3.19 A): 2 out of 7 assignments used, quality = 0.87: * HB3 GLU 91 + H GLU 91 OK 71 86 100 82 2.6-4.0 3.8=59, 2523/3.0=31, 51/4.6=27, 8.8/2421=7 HB3 GLU 90 + H GLU 91 OK 57 93 100 62 3.2-4.2 4.5=35, 202/207=29, 2504/2421=12, 7.4/68=3 HB2 GLU 85 - H GLU 91 far 9 92 10 - 3.7-15.0 HB2 GLU 85 - H GLU 291 far 5 92 5 - 3.6-94.9 HG2 PRO 37 - H GLU 91 far 0 91 0 - 5.3-58.2 HG3 ARG 78 - H GLU 91 far 0 89 0 - 8.8-28.6 HB3 GLU 91 - H GLU 291 far 0 86 0 - 9.3-01.8 Violated in 7 structures by 0.04 A. Peak 940 from n15no.peaks (4.17, 8.20, 121.18 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.59: * HA GLU 91 + H GLU 91 OK 59 59 100 100 2.3-2.9 3.0=100 HA GLU 93 - H GLU 91 far 5 94 5 - 4.0-8.7 HA GLN 81 - H GLU 91 far 0 71 0 - 6.7-25.3 HA GLU 91 - H GLU 291 far 0 59 0 - 7.8-99.2 HA GLN 81 - H GLU 291 far 0 71 0 - 9.0-93.9 Violated in 0 structures by 0.00 A. Peak 941 from n15no.peaks (2.29, 8.20, 121.18 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 93 - H GLU 91 poor 9 86 30 37 2.9-10.2 204/4.6=22, 573/2421=6, 573/6.5=6, 1841/7.9=5 HG3 GLU 85 - H GLU 91 far 4 51 8 - 3.4-15.9 HG3 GLU 85 - H GLU 291 far 1 51 3 - 5.0-93.1 HB2 PRO 37 - H GLU 91 far 0 54 0 - 6.9-55.3 Violated in 15 structures by 1.69 A. Peak 942 from n15no.peaks (8.21, 8.20, 121.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: * H GLU 91 + H GLU 91 OK 68 68 - 100 Peak 943 from n15no.peaks (0.94, 8.20, 121.18 ppm; 4.44 A): 0 out of 7 assignments used, quality = 0.00: QG2 VAL 84 + H GLU 91 far 4 85 5 - 5.0-15.2 QD2 LEU 82 + H GLU 91 far 0 46 0 - 6.1-21.6 QG2 VAL 84 + H GLU 291 far 0 85 0 - 6.4-60.5 QD2 LEU 82 + H GLU 291 far 0 46 0 - 6.9-59.5 QD1 ILE 61 + H GLU 291 far 0 93 0 - 7.6-41.9 QD1 LEU 50 + H GLU 91 far 0 91 0 - 8.8-36.4 QD1 LEU 50 + H GLU 291 far 0 91 0 - 9.8-40.1 Violated in 20 structures by 4.59 A. Peak 944 from n15no.peaks (4.39, 8.20, 121.18 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.94: * HA GLU 90 + H GLU 91 OK 94 94 100 100 2.6-3.5 3.6=100 HA PRO 86 - H GLU 91 far 0 82 0 - 5.6-11.6 HA SER 83 - H GLU 291 far 0 79 0 - 5.7-87.6 HA PRO 86 - H GLU 291 far 0 82 0 - 6.3-96.6 HA SER 83 - H GLU 91 far 0 79 0 - 9.0-20.2 HA PRO 46 - H GLU 291 far 0 91 0 - 9.5-70.6 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (4.25, 8.07, 120.91 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 948 from n15no.peaks (3.04, 8.07, 120.91 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 949 from n15no.peaks (8.10, 8.07, 120.91 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 951 from n15no.peaks (4.61, 8.16, 117.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.64: * HA TYR 87 + H SER 88 OK 64 70 100 92 2.2-3.6 3.6=75, 3.0/1810=49, 3.7/75=23, 6.6/953=12 HA GLU 85 - H SER 88 far 2 86 3 - 4.4-9.3 HA TYR 87 - H SER 288 far 2 70 3 - 3.2-03.6 HA GLU 85 - H SER 288 far 0 86 0 - 5.6-97.7 Violated in 1 structures by 0.02 A. Peak 952 from n15no.peaks (8.19, 8.16, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H SER 88 + H SER 88 OK 87 87 - 100 Peak 953 from n15no.peaks (3.85, 8.16, 117.93 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.51: * HB3 SER 88 + H SER 88 OK 51 52 100 99 2.1-3.8 3.9=97, 4.5/957=35, 6.6/951=20, 233/6.5=18...(6) HB2 SER 100 - H SER 88 far 2 97 3 - 4.3-30.9 HA THR 64 - H SER 88 far 2 96 3 - 3.9-36.7 HB3 SER 88 - H SER 288 far 0 52 0 - 6.6-05.8 HA LEU 79 - H SER 88 far 0 76 0 - 8.6-20.2 HA LEU 79 - H SER 288 far 0 76 0 - 9.1-92.3 Violated in 1 structures by 0.00 A. Peak 954 from n15no.peaks (3.98, 8.16, 117.93 ppm; 4.16 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 83 + H SER 88 far 0 96 0 - 6.5-16.2 HB3 SER 83 + H SER 288 far 0 96 0 - 7.4-93.2 HA3 GLY 97 + H SER 88 far 0 62 0 - 9.7-21.5 Violated in 20 structures by 7.83 A. Peak 955 from n15no.peaks (4.46, 8.16, 117.93 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.89: * HA SER 88 + H SER 88 OK 89 89 100 100 2.3-2.9 3.0=100 HA SER 88 - H SER 288 far 2 89 3 - 4.3-03.6 HA SER 100 - H SER 88 far 0 62 0 - 6.6-32.0 Violated in 0 structures by 0.00 A. Peak 956 from n15no.peaks (3.06, 8.16, 117.93 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.90: * HB3 TYR 87 + H SER 88 OK 90 90 100 100 2.3-3.6 1810=94, 3.0/951=68, 250/4.6=43, 2.5/75=42...(7) HB3 TYR 87 - H SER 288 far 0 90 0 - 5.4-02.5 HB2 TYR 101 - H SER 88 far 0 92 0 - 9.0-34.6 Violated in 0 structures by 0.00 A. Peak 957 from n15no.peaks (8.56, 8.16, 117.93 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.75: * H GLN 89 + H SER 88 OK 75 76 100 99 1.9-4.3 4.6=82, 62/3.0=65, 4.5/953=51, 6.9/951=25...(9) H GLN 89 - H SER 288 far 4 76 5 - 4.8-02.5 Violated in 1 structures by 0.00 A. Peak 959 from n15no.peaks (-0.38, 8.16, 117.93 ppm; 2.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 960 from n15no.peaks (4.74, 8.16, 117.93 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 962 from n15no.peaks (4.57, 8.11, 117.50 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 963 from n15no.peaks (3.05, 8.11, 117.50 ppm; 5.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 964 from n15no.peaks (3.78, 8.11, 117.50 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 965 from n15no.peaks (4.42, 8.11, 117.50 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 968 from n15no.peaks (0.97, 8.16, 123.49 ppm; 4.52 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 54 + H ALA 95 far 2 50 5 - 5.1-31.3 QD1 LEU 54 + H ALA 295 far 1 50 3 - 3.9-49.0 QG2 VAL 84 + H ALA 92 far 1 23 5 - 5.4-16.4 QG2 VAL 84 + H ALA 295 far 1 38 3 - 3.6-56.2 QD1 LEU 54 + H ALA 92 far 1 30 3 - 5.0-31.0 QG2 VAL 84 + H ALA 292 far 1 23 3 - 5.4-59.1 QG2 VAL 84 + H ALA 95 far 0 38 0 - 6.6-19.9 QD1 LEU 54 + H ALA 292 far 0 30 0 - 8.3-52.9 Violated in 17 structures by 4.24 A. Peak 969 from n15no.peaks (2.19, 8.16, 123.49 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 84 + H ALA 295 far 1 42 3 - 6.2-89.4 HB VAL 84 + H ALA 92 far 0 26 0 - 6.4-20.0 HB VAL 84 + H ALA 292 far 0 26 0 - 6.7-89.7 HB3 MET 98 + H ALA 95 far 0 36 0 - 7.0-13.1 HB3 MET 98 + H ALA 92 far 0 22 0 - 8.2-19.0 HG3 GLU 40 + H ALA 95 far 0 51 0 - 9.4-55.2 HB3 MET 98 + H ALA 292 far 0 22 0 - 9.5-89.0 Violated in 20 structures by 4.64 A. Peak 970 from n15no.peaks (4.33, 8.16, 123.49 ppm; 3.88 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 96 + H ALA 95 poor 18 33 55 - 3.9-5.8 HA ASN 65 + H ALA 95 far 0 40 0 - 7.9-44.1 HA ALA 39 + H ALA 295 far 0 29 0 - 8.7-65.3 Violated in 20 structures by 1.50 A. Peak 971 from n15no.peaks (4.69, 8.16, 123.49 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 972 from n15no.peaks (2.12, 8.43, 121.65 ppm; 3.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 976 from n15no.peaks (2.30, 8.43, 121.65 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 978 from n15no.peaks (4.60, 8.17, 120.69 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 979 from n15no.peaks (2.67, 8.17, 120.69 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 980 from n15no.peaks (7.97, 8.17, 120.69 ppm; 3.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 981 from n15no.peaks (2.00, 8.17, 120.69 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 982 from n15no.peaks (4.21, 8.17, 120.69 ppm; 3.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 983 from n15no.peaks (8.17, 8.17, 120.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 984 from n15no.peaks (2.24, 8.17, 120.69 ppm; 3.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 985 from n15no.peaks (1.82, 8.17, 120.69 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 989 from n15no.peaks (1.64, 8.25, 123.67 ppm; 3.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 990 from n15no.peaks (4.31, 8.25, 123.67 ppm; 2.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 991 from n15no.peaks (8.27, 8.25, 123.67 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 992 from n15no.peaks (2.07, 8.25, 123.67 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 993 from n15no.peaks (0.90, 8.25, 123.67 ppm; 4.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 994 from n15no.peaks (7.08, 8.79, 116.96 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.95: * QD PHE 60 + H ILE 61 OK 94 94 100 100 2.8-4.4 4.7=83, 2.5/461=72, 2.5/458=67, 315/465=52...(16) QD PHE 60 + H ILE 261 OK 22 94 38 63 4.2-80.2 3.7/455=11, 111/4.6=10, 2.5/458=10, 6.0/457=7...(14) Violated in 1 structures by 0.01 A. Peak 995 from n15no.peaks (1.46, 8.14, 116.17 ppm; 5.48 A): 1 out of 12 assignments used, quality = 0.88: * HG3 LYS 67 + H THR 68 OK 88 88 100 100 2.3-5.0 5.5=97, 1.8/857=96, 162/3.6=90, 568/571=82...(14) QB ALA 96 - H THR 68 far 2 88 3 - 5.8-36.2 QB ALA 92 - H THR 68 far 0 92 0 - 7.3-32.5 HG12 ILE 61 - H THR 68 far 0 60 0 - 8.0-11.8 HB2 LEU 79 - H THR 268 far 0 79 0 - 8.1-95.0 HG12 ILE 61 - H THR 268 far 0 60 0 - 8.1-00.6 HG2 LYS 80 - H THR 68 far 0 92 0 - 8.4-22.5 HB2 LEU 79 - H THR 68 far 0 79 0 - 8.5-17.9 HG3 LYS 67 - H THR 268 far 0 88 0 - 8.9-06.7 QB ALA 96 - H THR 268 far 0 88 0 - 9.3-43.5 HG3 LYS 80 - H THR 68 far 0 88 0 - 9.6-22.7 HB3 ARG 52 - H THR 68 far 0 58 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1000 from n15no.peaks (8.67, 8.66, 123.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * H ARG 52 + H ARG 52 OK 86 86 - 100 Peak 1002 from n15no.peaks (8.63, 8.62, 123.08 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1012 from n15no.peaks (8.69, 8.78, 121.20 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.97: * HD21 ASN 65 + H ASN 65 OK 97 99 100 99 2.1-4.0 1.7/417=69, 3.5/416=50, 1045/414=40, 3.5/412=34...(13) HD21 ASN 65 - H ASN 265 far 5 99 5 - 4.0-06.9 H ARG 52 - H ASN 65 far 0 98 0 - 6.9-11.0 H CYS 53 - H ASN 65 far 0 68 0 - 8.1-10.9 Violated in 6 structures by 0.08 A. Peak 1013 from n15no.peaks (8.63, 8.62, 121.23 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1017 from n15no.peaks (8.80, 8.79, 120.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H HIS 51 + H HIS 51 OK 98 98 - 100 Peak 1018 from n15no.peaks (8.67, 8.79, 120.00 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.97: * H ARG 52 + H HIS 51 OK 97 99 100 98 3.2-4.5 4.7=65, 744/4.0=45, 4.3/430=43, 6.4/283=23...(14) HD21 ASN 65 - H HIS 51 far 0 87 0 - 5.8-11.9 HD21 ASN 65 - H HIS 251 far 0 87 0 - 7.8-04.1 H ARG 52 - H HIS 251 far 0 99 0 - 9.8-01.9 Violated in 16 structures by 0.30 A. Peak 1019 from n15no.peaks (8.70, 8.69, 119.63 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1025 from n15no.peaks (8.70, 8.69, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HD21 ASN 65 + HD21 ASN 65 OK 97 97 - 100 Peak 1027 from n15no.peaks (8.64, 8.63, 110.60 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1030 from n15no.peaks (7.28, 7.28, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LEU 50 + H LEU 50 OK 98 98 - 100 Peak 1032 from n15no.peaks (7.16, 7.14, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HD22 ASN 65 + HD22 ASN 65 OK 90 90 - 100 Peak 1035 from n15no.peaks (7.20, 7.20, 115.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1036 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 1042 from n15no.peaks (8.71, 7.14, 115.98 ppm; 2.65 A): 1 out of 6 assignments used, quality = 0.91: * HD21 ASN 65 + HD22 ASN 65 OK 91 91 100 100 1.7-1.7 1.7=100 HD21 ASN 65 - HD22 ASN 265 far 2 91 3 - 3.4-07.4 H ARG 52 - HD22 ASN 65 far 0 68 0 - 7.2-13.0 H CYS 53 - HD22 ASN 265 far 0 98 0 - 7.4-98.4 H ARG 52 - HD22 ASN 265 far 0 68 0 - 7.6-99.3 H CYS 53 - HD22 ASN 65 far 0 98 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (7.16, 8.69, 115.98 ppm; 2.67 A): 1 out of 3 assignments used, quality = 0.82: * HD22 ASN 65 + HD21 ASN 65 OK 82 82 100 100 1.7-1.7 1.7=100 HD22 ASN 65 - HD21 ASN 265 far 2 82 3 - 3.4-07.4 QD PHE 41 - HD21 ASN 65 far 0 98 0 - 7.9-17.0 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (4.31, 8.69, 115.98 ppm; 4.78 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 96 + HD21 ASN 65 far 2 99 3 - 3.4-50.1 HA ALA 39 + HD21 ASN 65 far 0 98 0 - 6.9-23.6 HA GLU 40 + HD21 ASN 65 far 0 89 0 - 7.9-22.4 HA ALA 96 + HD21 ASN 265 far 0 99 0 - 8.4-66.2 Violated in 20 structures by 8.83 A. Peak 1045 from n15no.peaks (4.14, 8.69, 115.98 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.96: * HB THR 64 + HD21 ASN 65 OK 96 97 100 99 2.8-4.7 1054/1.7=76, 414/1012=72, 2.1/1049=64, ~1058=50...(7) HB THR 64 - HD21 ASN 265 far 5 97 5 - 2.1-09.2 HB THR 68 - HD21 ASN 65 far 2 97 3 - 5.9-7.8 HA LEU 50 - HD21 ASN 65 far 0 91 0 - 7.7-15.2 HB THR 68 - HD21 ASN 265 far 0 97 0 - 8.0-05.8 HA LEU 50 - HD21 ASN 265 far 0 91 0 - 9.5-04.8 Violated in 6 structures by 0.05 A. Peak 1046 from n15no.peaks (2.90, 8.69, 115.98 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.86: * HB3 ASN 65 + HD21 ASN 65 OK 86 86 100 100 2.1-4.0 3.5=100 HB3 ASN 65 - HD21 ASN 265 far 6 86 8 - 4.8-05.8 HB2 ASN 38 - HD21 ASN 65 far 5 98 5 - 2.5-24.1 Violated in 0 structures by 0.00 A. Peak 1047 from n15no.peaks (2.72, 8.69, 115.98 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.93: * HB2 ASN 65 + HD21 ASN 65 OK 93 93 100 100 2.1-4.0 3.5=100 HB3 HIS 51 - HD21 ASN 65 far 6 75 8 - 4.4-11.1 HB2 ASN 65 - HD21 ASN 265 far 5 93 5 - 5.5-05.9 HB3 HIS 51 - HD21 ASN 265 far 0 75 0 - 6.3-02.7 HB2 ASP 44 - HD21 ASN 265 far 0 89 0 - 9.7-03.3 Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.30, 8.69, 115.98 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.65: * HG13 ILE 61 + HD21 ASN 65 OK 65 68 95 100 1.9-4.9 2.1/1051=86, 1.8/1592=69, 1057/1.7=69, ~2158=64...(14) HG13 ILE 61 - HD21 ASN 265 far 7 68 10 - 4.1-06.4 HG LEU 45 - HD21 ASN 265 far 2 94 3 - 6.1-05.3 HB3 LEU 50 - HD21 ASN 65 far 2 89 3 - 5.9-12.7 HB3 LEU 50 - HD21 ASN 265 far 0 89 0 - 8.7-03.9 HG LEU 45 - HD21 ASN 65 far 0 94 0 - 9.0-16.7 Violated in 3 structures by 0.26 A. Peak 1049 from n15no.peaks (1.18, 8.69, 115.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 64 + HD21 ASN 65 OK 98 98 100 100 3.2-5.1 2.1/1045=85, 1058/1.7=82, 421/1012=75, ~1054=63...(7) QG2 THR 64 - HD21 ASN 265 far 5 98 5 - 2.9-74.5 Violated in 8 structures by 0.05 A. Peak 1050 from n15no.peaks (1.01, 8.69, 115.98 ppm; 4.56 A): 2 out of 6 assignments used, quality = 0.80: * QG2 ILE 61 + HD21 ASN 65 OK 73 73 100 100 2.0-4.6 3.1/1051=68, 1059/1.7=62, 3.2/1048=58, 1575=58...(16) HB2 LEU 66 + HD21 ASN 65 OK 27 89 38 82 3.7-7.9 713/5.8=34, 425/1012=32, 1116/3.5=19, 8.1/1049=18...(8) QG2 ILE 61 - HD21 ASN 265 poor 5 73 33 23 1.9-71.4 329/2164=8, 193/1592=6, 1575=6, 1568/3.5=4 HB2 LEU 66 - HD21 ASN 265 far 2 89 3 - 5.2-02.3 QD1 LEU 54 - HD21 ASN 265 far 1 58 3 - 5.6-60.6 QD1 LEU 54 - HD21 ASN 65 far 0 58 0 - 8.8-17.3 Violated in 1 structures by 0.00 A. Peak 1051 from n15no.peaks (0.93, 8.69, 115.98 ppm; 4.21 A): 1 out of 9 assignments used, quality = 0.95: * QD1 ILE 61 + HD21 ASN 65 OK 95 97 98 100 1.8-5.3 2164=83, 2158/1.7=77, 2.1/1048=59, 2.1/1592=52...(15) HG LEU 66 - HD21 ASN 65 far 7 99 8 - 4.2-9.9 QD1 ILE 61 - HD21 ASN 265 far 7 97 8 - 2.6-71.5 QD1 LEU 50 - HD21 ASN 65 far 5 99 5 - 5.3-12.3 HG LEU 66 - HD21 ASN 265 far 2 99 3 - 4.1-00.1 QG2 VAL 84 - HD21 ASN 65 far 0 75 0 - 7.0-27.3 QG2 VAL 84 - HD21 ASN 265 far 0 75 0 - 8.1-51.4 QD2 LEU 82 - HD21 ASN 265 far 0 71 0 - 8.4-57.2 QD1 LEU 50 - HD21 ASN 265 far 0 99 0 - 8.6-68.1 Violated in 7 structures by 0.26 A. Peak 1054 from n15no.peaks (4.14, 7.14, 115.98 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.93: * HB THR 64 + HD22 ASN 65 OK 93 93 100 100 2.0-4.8 1045/1.7=81, 414/417=70, 2.1/1058=70, ~1049=50...(7) HB THR 68 - HD22 ASN 65 far 9 93 10 - 5.2-8.6 HB THR 64 - HD22 ASN 265 far 5 93 5 - 3.1-10.2 HA LEU 50 - HD22 ASN 65 far 0 95 0 - 6.7-13.8 HB THR 68 - HD22 ASN 265 far 0 93 0 - 7.7-06.7 HA LEU 50 - HD22 ASN 265 far 0 95 0 - 8.9-04.8 HA LEU 54 - HD22 ASN 265 far 0 95 0 - 9.1-95.4 HA GLU 93 - HD22 ASN 65 far 0 71 0 - 9.6-46.5 Violated in 2 structures by 0.01 A. Peak 1055 from n15no.peaks (2.91, 7.14, 115.98 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.82: * HB3 ASN 65 + HD22 ASN 65 OK 58 58 100 100 2.1-4.0 3.5=100 HB3 ASP 62 + HD22 ASN 65 OK 58 71 93 88 1.8-6.6 2159/2158=38, 2040/1054=34, 1581/1585=29, 6.7/1573=22...(9) HB3 ASP 62 - HD22 ASN 265 far 5 71 8 - 1.9-07.9 HB3 ASN 65 - HD22 ASN 265 far 4 58 8 - 4.2-06.8 HB2 ASN 38 - HD22 ASN 65 far 4 84 5 - 3.1-24.0 HB2 CYS 53 - HD22 ASN 265 far 0 80 0 - 7.2-98.5 HB2 CYS 53 - HD22 ASN 65 far 0 80 0 - 8.6-13.4 HB3 TYR 101 - HD22 ASN 265 far 0 90 0 - 8.8-57.8 Violated in 0 structures by 0.00 A. Peak 1056 from n15no.peaks (2.73, 7.14, 115.98 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.97: * HB2 ASN 65 + HD22 ASN 65 OK 97 97 100 100 2.1-4.1 3.5=100 HB3 HIS 51 - HD22 ASN 65 far 5 66 8 - 4.6-11.8 HB2 ASN 65 - HD22 ASN 265 far 5 97 5 - 4.4-06.9 HB3 HIS 51 - HD22 ASN 265 far 2 66 3 - 5.3-03.7 HG3 GLU 93 - HD22 ASN 65 far 0 55 0 - 8.5-48.0 Violated in 0 structures by 0.00 A. Peak 1057 from n15no.peaks (1.31, 7.14, 115.98 ppm; 4.94 A): 1 out of 9 assignments used, quality = 0.90: * HG13 ILE 61 + HD22 ASN 65 OK 90 92 98 100 2.0-5.4 2.1/2158=90, 1.8/1061=84, 3.2/1573=76, 1048/1.7=76...(14) HG13 ILE 61 - HD22 ASN 265 far 9 92 10 - 3.0-05.2 HB3 ARG 58 - HD22 ASN 265 far 8 82 10 - 4.9-00.7 HB3 LEU 50 - HD22 ASN 65 far 5 99 5 - 5.8-12.9 HG LEU 45 - HD22 ASN 265 far 2 99 3 - 5.9-05.3 HB3 LEU 50 - HD22 ASN 265 far 0 99 0 - 8.2-04.8 HB3 ARG 58 - HD22 ASN 65 far 0 82 0 - 9.0-14.9 HG LEU 45 - HD22 ASN 65 far 0 99 0 - 9.4-16.2 HG2 ARG 94 - HD22 ASN 265 far 0 71 0 - 9.5-71.9 Violated in 2 structures by 0.12 A. Peak 1058 from n15no.peaks (1.19, 7.14, 115.98 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 64 + HD22 ASN 65 OK 92 92 100 100 3.0-5.0 2.1/1054=80, 1049/1.7=75, 421/417=65, ~1045=61...(7) QG2 THR 68 - HD22 ASN 65 far 6 63 10 - 5.0-8.4 QG2 THR 64 - HD22 ASN 265 far 5 92 5 - 3.7-75.3 QG2 THR 68 - HD22 ASN 265 far 0 63 0 - 6.6-72.7 Violated in 9 structures by 0.08 A. Peak 1059 from n15no.peaks (1.01, 7.14, 115.98 ppm; 4.63 A): 1 out of 6 assignments used, quality = 0.76: QG2 ILE 61 + HD22 ASN 65 OK 76 76 100 100 1.8-4.7 3.1/2158=70, 1573=70, 3.2/1061=60, 3.2/1057=57...(16) HB2 LEU 66 - HD22 ASN 65 poor 19 91 25 84 5.1-8.1 713/5.8=35, 425/417=32, 1050/1.7=21, 1116/3.5=19...(8) QG2 ILE 61 - HD22 ASN 265 poor 19 76 25 - 2.2-70.1 HB2 LEU 66 - HD22 ASN 265 far 2 91 3 - 6.0-03.2 QD1 LEU 54 - HD22 ASN 265 far 1 55 3 - 4.5-61.4 QD1 LEU 54 - HD22 ASN 65 far 0 55 0 - 8.6-17.4 Violated in 1 structures by 0.00 A. Peak 1060 from n15no.peaks (0.93, 7.14, 115.98 ppm; 4.31 A): 1 out of 11 assignments used, quality = 0.94: * QD1 ILE 61 + HD22 ASN 65 OK 94 99 95 100 1.7-5.9 2158=100, 1051/1.7=80, 196/1573=69, 2.1/1061=62...(15) HB2 ARG 58 - HD22 ASN 265 far 8 60 13 - 3.8-00.7 QD1 ILE 61 - HD22 ASN 265 far 7 99 8 - 2.3-70.1 HG LEU 66 - HD22 ASN 265 far 2 99 3 - 4.6-01.0 QD1 LEU 50 - HD22 ASN 65 far 2 99 3 - 5.2-11.6 HG LEU 66 - HD22 ASN 65 far 2 99 3 - 5.7-10.0 QG2 VAL 84 - HD22 ASN 65 far 2 82 3 - 5.8-27.7 QG2 VAL 84 - HD22 ASN 265 far 0 82 0 - 7.6-51.7 QD2 LEU 82 - HD22 ASN 265 far 0 65 0 - 7.9-56.4 QD1 LEU 50 - HD22 ASN 265 far 0 99 0 - 8.2-68.8 HB2 ARG 58 - HD22 ASN 65 far 0 60 0 - 9.5-13.4 Violated in 2 structures by 0.10 A. Peak 1061 from n15no.peaks (1.46, 7.14, 115.98 ppm; 4.77 A): 1 out of 9 assignments used, quality = 0.69: * HG12 ILE 61 + HD22 ASN 65 OK 69 71 98 100 1.9-5.3 2.1/2158=87, 1.8/1057=75, 3.2/1573=72, ~1051=64...(17) HG12 ILE 61 - HD22 ASN 265 far 7 71 10 - 3.1-03.6 HG3 LYS 67 - HD22 ASN 265 far 2 97 3 - 4.4-06.0 QB ALA 96 - HD22 ASN 65 far 2 97 3 - 5.4-42.1 HG3 LYS 67 - HD22 ASN 65 far 0 97 0 - 6.6-11.1 QB ALA 96 - HD22 ASN 265 far 0 97 0 - 7.6-40.4 HB3 ARG 52 - HD22 ASN 265 far 0 63 0 - 8.8-00.1 HB2 LEU 79 - HD22 ASN 65 far 0 86 0 - 9.2-22.7 HB3 ARG 52 - HD22 ASN 65 far 0 63 0 - 9.5-14.7 Violated in 5 structures by 0.16 A. Peak 1066 from n15no.peaks (7.20, 7.83, 117.19 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: * H ARG 71 + H SER 72 OK 98 100 100 98 2.7-3.6 636=77, 3.0/621=33, 3.8/630=29, 3.6/627=27...(13) H ARG 71 - H SER 272 far 0 100 0 - 6.4-08.8 Violated in 8 structures by 0.07 A. Peak 1090 from n15no.peaks (7.90, 7.88, 126.67 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1096 from n15no.peaks (7.88, 7.87, 123.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * H ALA 39 + H ALA 39 OK 86 86 - 100 Peak 1097 from n15no.peaks (7.83, 7.81, 123.79 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1098 from n15no.peaks (7.78, 7.76, 123.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1099 from n15no.peaks (7.87, 7.86, 123.08 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1101 from n15no.peaks (7.72, 7.72, 122.82 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1103 from n15no.peaks (7.82, 7.81, 122.06 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1122 from n15no.peaks (7.84, 7.84, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 1129 from n15no.peaks (7.86, 7.85, 114.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H SER 83 + H SER 83 OK 92 92 - 100 Peak 1151 from n15no.peaks (6.86, 6.86, 118.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1221 from n15no.peaks (7.83, 7.81, 123.79 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1222 from n15no.peaks (7.78, 7.76, 123.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1224 from n15no.peaks (8.26, 7.83, 123.33 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 1225 from n15no.peaks (7.53, 7.52, 123.37 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1226 from n15no.peaks (7.87, 7.85, 123.07 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1227 from n15no.peaks (8.37, 7.68, 122.80 ppm; 4.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 1228 from n15no.peaks (8.14, 7.58, 122.86 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.2-2.7 851=65, 849/486=46, 850/489=39, 855/487=32...(16) H THR 68 - H HIS 269 far 0 91 0 - 7.0-07.3 H SER 100 - H HIS 69 far 0 97 0 - 8.1-49.5 H MET 98 - H HIS 69 far 0 90 0 - 8.8-46.1 H GLY 97 - H HIS 69 far 0 64 0 - 8.9-45.6 H ALA 95 - H HIS 69 far 0 98 0 - 9.0-39.2 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (7.57, 7.67, 122.77 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1232 from n15no.peaks (7.59, 7.58, 122.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H HIS 69 + H HIS 69 OK 97 97 - 100 Peak 1236 from n15no.peaks (7.70, 7.69, 122.75 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1239 from n15no.peaks (7.82, 7.81, 122.06 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1244 from n15no.peaks (7.84, 7.53, 121.32 ppm; 3.71 A): 1 out of 10 assignments used, quality = 1.00: * H LEU 79 + H ARG 78 OK 100 100 100 100 2.5-2.9 1558=100, 1519/3.9=44, 582/767=38, 579/6.4=19...(19) H VAL 102 - H ARG 278 far 0 93 0 - 5.5-65.0 H SER 72 - H ARG 78 far 0 98 0 - 6.8-10.0 H SER 83 - H ARG 78 far 0 93 0 - 7.8-8.9 H ALA 39 - H LEU 245 far 0 30 0 - 7.9-08.1 H LEU 79 - H ARG 278 far 0 100 0 - 8.1-05.7 H VAL 102 - H ARG 78 far 0 93 0 - 8.2-46.3 H SER 83 - H ARG 278 far 0 93 0 - 8.2-06.0 H ALA 39 - H LEU 45 far 0 30 0 - 8.3-13.7 H SER 72 - H ARG 278 far 0 98 0 - 9.2-02.7 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (7.64, 7.63, 121.37 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (7.52, 7.51, 121.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * H LEU 45 + H LEU 45 OK 95 95 - 100 H ARG 78 + H ARG 78 OK 46 46 - 100 Peak 1252 from n15no.peaks (7.83, 7.82, 120.96 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1280 from n15no.peaks (7.64, 7.51, 119.38 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.92: * H LYS 76 + H HIS 75 OK 92 98 100 94 2.4-2.9 614=54, 2028/517=37, 2388/519=33, 615/5.7=18...(13) H LYS 76 - H HIS 275 far 0 98 0 - 8.3-06.2 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (7.95, 7.59, 118.98 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 81 + H LYS 80 OK 99 99 100 100 2.4-2.8 510=100, 509/3.0=25, 511/4.0=21, 4.2/540=21...(19) H GLN 81 - H LYS 280 far 0 99 0 - 7.6-05.6 Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (7.84, 7.59, 119.00 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 79 + H LYS 80 OK 99 99 100 100 2.4-2.7 577=100, 579/544=45, 1919/550=33, 586/5.1=27...(20) H SER 83 + H LYS 80 OK 49 92 90 59 4.5-5.4 670/3.0=19, 2169/3.6=14, 671/4.2=11, 7.9/510=10...(9) H LEU 79 - H LYS 280 far 0 99 0 - 6.0-04.3 H SER 83 - H LYS 280 far 0 92 0 - 8.5-05.2 H VAL 102 - H LYS 280 far 0 92 0 - 8.8-64.7 H SER 72 - H LYS 80 far 0 97 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1291 from n15no.peaks (7.59, 7.59, 118.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LYS 80 + H LYS 80 OK 98 98 - 100 Peak 1292 from n15no.peaks (8.22, 7.83, 118.35 ppm; 4.60 A): 0 out of 4 assignments used, quality = 0.00: H GLU 85 + H LEU 279 far 2 100 3 - 5.8-98.3 H GLU 85 + H LEU 79 far 0 100 0 - 6.6-13.0 H GLU 93 + H LEU 79 far 0 100 0 - 8.4-29.0 H TYR 101 + H LEU 279 far 0 99 0 - 8.6-66.1 Violated in 20 structures by 5.83 A. Peak 1293 from n15no.peaks (8.19, 7.22, 118.24 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1295 from n15no.peaks (7.84, 7.84, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 1297 from n15no.peaks (6.86, 6.86, 118.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1302 from n15no.peaks (8.30, 7.64, 117.40 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 77 + H LYS 76 OK 100 100 100 100 2.3-2.4 827=98, 3.0/2312=45, 2263/3.7=30, 5.3/612=27...(17) HE1 HIS 75 - H LYS 76 far 12 99 13 - 4.1-7.1 HE1 HIS 75 - H LYS 276 far 2 99 3 - 4.8-00.4 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (7.64, 7.64, 117.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + H LYS 76 OK 100 100 - 100 Peak 1314 from n15no.peaks (7.16, 7.14, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HD22 ASN 65 + HD22 ASN 65 OK 90 90 - 100 Peak 1316 from n15no.peaks (6.89, 7.15, 115.93 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 1325 from n15no.peaks (7.20, 7.20, 115.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1327 from n15no.peaks (7.97, 7.26, 115.16 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.97: * H ALA 57 + H ARG 58 OK 97 99 100 98 2.3-3.2 470=84, 2.9/653=57, 4.4/656=32, 4.4/2342=20...(13) H LYS 67 - H ARG 58 far 0 88 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 1330 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 1331 from n15no.peaks (8.34, 7.39, 115.00 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.95: H SER 63 + H ASP 62 OK 95 96 100 100 2.6-4.4 4.6=88, 680/2.9=70, 679/3.8=60, 7.9/422=17...(11) H TYR 59 - H ASP 262 far 0 99 0 - 6.1-04.8 H SER 63 - H ASP 262 far 0 96 0 - 6.2-04.8 HE1 HIS 69 - H ASP 262 far 0 99 0 - 7.5-98.9 H TYR 59 - H ASP 62 far 0 99 0 - 8.4-9.4 HE1 HIS 69 - H ASP 62 far 0 99 0 - 9.4-14.9 Violated in 5 structures by 0.00 A. Peak 1332 from n15no.peaks (7.40, 7.39, 114.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * H ASP 62 + H ASP 62 OK 96 96 - 100 Peak 1334 from n15no.peaks (6.96, 7.38, 114.94 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.23: HD2 HIS 51 + H ASP 62 OK 23 69 43 77 3.7-9.0 190/2.9=73, 4.0/880=12, 320/883=2 HD22 ASN 38 - H ASP 62 far 0 91 0 - 6.2-22.1 HD2 HIS 51 - H ASP 262 far 0 69 0 - 6.4-01.0 Violated in 17 structures by 2.85 A. Peak 1343 from n15no.peaks (7.80, 7.79, 114.11 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * HD21 ASN 38 + HD21 ASN 38 OK 92 92 - 100 Peak 1361 from n15no.peaks (6.96, 6.95, 114.11 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HD22 ASN 38 + HD22 ASN 38 OK 94 94 - 100 Peak 1409 from n15no.peaks (7.59, 6.88, 112.81 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 1411 from n15no.peaks (7.58, 7.57, 112.79 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1422 from n15no.peaks (6.89, 7.58, 112.79 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 1441 from n15no.peaks (7.55, 6.86, 111.93 ppm; 2.72 A): 1 out of 9 assignments used, quality = 0.97: * HE21 GLN 81 + HE22 GLN 81 OK 97 97 100 100 1.7-1.7 1.7=100 H ARG 78 - HE22 GLN 81 far 0 91 0 - 6.2-11.0 H HIS 75 - HE ARG 94 far 0 66 0 - 8.3-35.6 HE21 GLN 81 - HE ARG 94 far 0 97 0 - 9.0-36.0 QE PHE 70 - HE ARG 294 far 0 85 0 - 9.5-56.4 H ARG 78 - HE ARG 94 far 0 91 0 - 9.6-34.8 H HIS 75 - HE22 GLN 281 far 0 66 0 - 9.8-03.2 HE21 GLN 81 - HE ARG 294 far 0 97 0 - 9.9-90.8 H ARG 78 - HE22 GLN 281 far 0 91 0 - 10.0-05.7 Violated in 0 structures by 0.00 A. Peak 1444 from n15no.peaks (6.87, 7.54, 111.95 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.93: * HE22 GLN 81 + HE21 GLN 81 OK 93 93 100 100 1.7-1.7 1.7=100 HE22 GLN 89 - HE21 GLN 81 far 2 66 3 - 2.1-31.4 HE22 GLN 89 - HE21 GLN 281 far 0 66 0 - 6.2-99.8 HE ARG 94 - HE21 GLN 81 far 0 93 0 - 9.0-36.0 HE ARG 94 - HE21 GLN 281 far 0 93 0 - 9.9-90.8 Violated in 0 structures by 0.00 A. Peak 1473 from n15no.peaks (6.87, 6.86, 111.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HE ARG 94 + HE ARG 94 OK 93 93 - 100 * HE22 GLN 81 + HE22 GLN 81 OK 92 92 - 100 Peak 1474 from n15no.peaks (7.55, 7.54, 111.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * HE21 GLN 81 + HE21 GLN 81 OK 88 88 - 100 Peak 1475 from n15no.peaks (2.56, 7.54, 111.95 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.96: * HG3 GLN 81 + HE21 GLN 81 OK 96 96 100 100 2.1-3.6 3.4=100 HG2 GLU 91 - HE21 GLN 81 far 0 98 0 - 6.2-28.1 HG2 GLU 91 - HE21 GLN 281 far 0 98 0 - 9.1-92.9 Violated in 0 structures by 0.00 A. Peak 1477 from n15no.peaks (2.40, 7.54, 111.95 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.98: * HG2 GLN 81 + HE21 GLN 81 OK 98 98 100 100 2.1-3.6 3.4=100 HG2 GLN 89 - HE21 GLN 81 far 5 98 5 - 4.4-29.5 HG3 GLN 89 - HE21 GLN 81 far 5 98 5 - 5.0-29.5 HG3 GLN 89 - HE21 GLN 281 far 0 98 0 - 7.5-97.2 HG2 GLN 89 - HE21 GLN 281 far 0 98 0 - 8.3-96.9 Violated in 0 structures by 0.00 A. Peak 1479 from n15no.peaks (7.67, 7.68, 112.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 89 + HE21 GLN 89 OK 100 100 - 100 Peak 1481 from n15no.peaks (6.84, 6.84, 112.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 89 + HE22 GLN 89 OK 100 100 - 100 Peak 1485 from n15no.peaks (6.89, 6.89, 112.81 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1487 from n15no.peaks (2.43, 6.89, 112.81 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 1488 from n15no.peaks (2.43, 7.58, 112.79 ppm; 4.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 1495 from n15no.peaks (2.95, 7.20, 115.49 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.94: HB3 HIS 69 + H ARG 71 OK 85 100 88 98 4.9-6.6 4.5/1567=56, 1943/645=54, 1892/2478=37, 3.0/646=29...(10) HB2 HIS 75 + H ARG 71 OK 57 88 80 81 1.8-6.3 629/1066=54, 1506/643=35, 2619/3.6=28, 2027/3.8=8 HB2 HIS 75 - H ARG 271 far 2 88 3 - 3.9-05.7 HE3 LYS 67 - H ARG 71 far 0 62 0 - 6.4-10.6 HG SER 63 - H ARG 71 far 0 88 0 - 6.9-12.6 HE3 LYS 76 - H ARG 71 far 0 90 0 - 7.3-11.5 HB2 CYS 53 - H ARG 71 far 0 73 0 - 8.3-10.6 HD2 ARG 94 - H ARG 71 far 0 90 0 - 8.6-37.1 HB3 HIS 69 - H ARG 271 far 0 100 0 - 8.9-05.9 HE3 LYS 76 - H ARG 271 far 0 90 0 - 9.9-02.5 Violated in 14 structures by 0.24 A. Peak 1496 from n15no.peaks (8.12, 8.11, 117.50 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1497 from n15no.peaks (3.86, 7.88, 119.21 ppm; 4.66 A): 1 out of 8 assignments used, quality = 0.97: * HA LEU 79 + H LEU 82 OK 97 97 100 100 3.0-3.9 2519=89, 2174/532=68, 2175/535=66, 1678/1684=57...(12) HB3 SER 88 - H LEU 282 far 0 84 0 - 6.4-95.5 HA LEU 79 - H LEU 282 far 0 97 0 - 7.5-05.8 HA THR 64 - H LEU 82 far 0 97 0 - 8.9-24.8 HA THR 64 - H LEU 282 far 0 97 0 - 9.0-91.2 HB3 SER 88 - H LEU 82 far 0 84 0 - 9.0-18.8 HB2 SER 100 - H LEU 282 far 0 93 0 - 9.1-67.2 HD3 PRO 37 - H LEU 82 far 0 99 0 - 9.5-45.7 Violated in 0 structures by 0.00 A. Peak 1498 from n15no.peaks (4.13, 7.74, 119.03 ppm; 5.04 A): 2 out of 11 assignments used, quality = 0.80: HA LYS 80 + H VAL 84 OK 69 97 100 71 2.2-6.2 5.3/2424=36, 670/4.6=28, 4.9/561=15, 8.9/561=11...(6) HA GLN 81 + H VAL 84 OK 34 87 45 86 3.1-8.0 2424=61, 670/4.6=30, 2528/7.2=19, 8.8/560=18...(6) HA GLU 91 - H VAL 84 far 5 93 5 - 5.9-20.0 HA ARG 78 - H VAL 84 far 0 96 0 - 7.7-11.6 HA GLU 91 - H VAL 284 far 0 93 0 - 7.7-89.3 HA GLN 81 - H VAL 284 far 0 87 0 - 8.1-05.4 HB THR 64 - H VAL 284 far 0 98 0 - 8.3-85.4 HA ARG 78 - H VAL 284 far 0 96 0 - 8.5-05.6 HA LYS 80 - H VAL 284 far 0 97 0 - 8.8-03.5 HA HIS 75 - H VAL 284 far 0 75 0 - 8.8-01.1 HB THR 64 - H VAL 84 far 0 98 0 - 9.5-29.4 Violated in 3 structures by 0.06 A. Peak 1499 from n15no.peaks (7.87, 7.88, 119.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LEU 82 + H LEU 82 OK 98 98 - 100 Peak 1500 from n15no.peaks (7.48, 7.47, 119.97 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from n15no.peaks (8.30, 7.47, 119.97 ppm; 4.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 1502 from n15no.peaks (1.57, 7.47, 119.97 ppm; 4.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 1503 from n15no.peaks (1.95, 8.29, 122.83 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 1504 from n15no.peaks (1.78, 8.36, 122.87 ppm; 3.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 1505 from n15no.peaks (4.78, 8.36, 122.87 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1506 from n15no.peaks (8.47, 7.76, 123.69 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 1507 from n15no.peaks (4.27, 7.76, 123.69 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 1508 from n15no.peaks (1.42, 7.76, 123.69 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1509 from n15no.peaks (4.51, 8.47, 122.25 ppm; 3.40 A): 0 out of 2 assignments used, quality = 0.00: HA SER 100 + H ASP 236 far 1 45 3 - 4.6-43.0 HA SER 100 + H ASP 36 far 0 45 0 - 7.2-61.7 Violated in 20 structures by 38.52 A. Peak 1510 from n15no.peaks (8.48, 8.47, 122.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.45: * H ASP 36 + H ASP 36 OK 45 45 - 100 Peak 1511 from n15no.peaks (2.59, 8.10, 121.78 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.72: HB2 ASP 42 + H PHE 41 OK 55 89 63 98 3.9-6.9 497/4.6=62, 1712/3.0=55, ~1711=45, 6.6/930=41...(8) HB3 ASP 36 + H PHE 41 OK 37 98 65 59 3.0-10.1 1754/938=57, 6.9/934=2 HB3 TYR 59 - H PHE 41 far 0 67 0 - 6.8-18.1 HB3 ASP 36 - H PHE 241 far 0 98 0 - 8.4-10.3 Violated in 8 structures by 0.05 A. Peak 1512 from n15no.peaks (1.89, 8.78, 121.20 ppm; 5.06 A): 2 out of 15 assignments used, quality = 0.79: HB3 LEU 66 + H ASN 65 OK 71 71 100 100 4.3-5.9 4.1/419=74, 4.2/572=59, 1.8/425=53, 6.8/416=37...(14) HB3 LYS 67 + H ASN 65 OK 28 98 30 96 4.7-7.5 1880/3.6=78, 3.9/572=63, 7.5/419=30, 7.2/425=18 HB2 GLU 40 - H ASN 65 far 0 98 0 - 6.7-24.4 HG3 PRO 37 - H ASN 65 far 0 68 0 - 6.9-28.3 HB3 LEU 66 - H ASN 265 far 0 71 0 - 7.0-04.1 HB3 LYS 67 - H ASN 265 far 0 98 0 - 7.1-05.7 HB VAL 102 - H ASN 265 far 0 99 0 - 7.7-56.1 HB3 LYS 76 - H ASN 65 far 0 95 0 - 7.9-19.7 HB3 LYS 76 - H ASN 265 far 0 95 0 - 8.2-94.3 HB3 GLU 85 - H ASN 65 far 0 92 0 - 8.8-30.9 HB3 ARG 94 - H ASN 265 far 0 73 0 - 9.2-72.3 HB3 HIS 75 - H ASN 265 far 0 99 0 - 9.3-99.0 HB3 HIS 75 - H ASN 65 far 0 99 0 - 9.5-15.3 HB3 ARG 71 - H ASN 265 far 0 66 0 - 9.5-06.0 HB3 ARG 71 - H ASN 65 far 0 66 0 - 9.6-13.3 Violated in 4 structures by 0.05 A. Peak 1513 from n15no.peaks (4.30, 7.88, 126.67 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 1514 from n15no.peaks (8.01, 7.88, 126.67 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1515 from n15no.peaks (2.19, 7.88, 126.67 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1516 from n15no.peaks (3.05, 7.82, 127.51 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.92: * HB2 TYR 101 + H VAL 102 OK 92 92 100 100 1.9-4.4 4.4=97, 3.0/1=85, 82/86=54, 1.8/1783=41...(7) HB3 PHE 41 - H VAL 302 far 0 100 0 - 7.1-43.3 HE3 LYS 73 - H VAL 102 far 0 91 0 - 7.6-49.0 HB2 TYR 101 - H VAL 302 far 0 92 0 - 9.0-87.6 HB3 PHE 41 - H VAL 102 far 0 100 0 - 9.6-69.4 Violated in 3 structures by 0.00 A. Peak 1517 from n15no.peaks (2.89, 7.82, 127.51 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.99: * HB3 TYR 101 + H VAL 102 OK 99 99 100 100 2.1-4.7 4.4=100 HB3 ASP 74 - H VAL 302 far 2 95 3 - 5.5-67.2 HB3 TYR 101 - H VAL 302 far 0 99 0 - 7.3-86.9 HB2 ASN 38 - H VAL 102 far 0 100 0 - 7.5-68.6 HB3 ASP 74 - H VAL 102 far 0 95 0 - 9.2-50.3 Violated in 0 structures by 0.00 A. Peak 1518 from n15no.peaks (0.89, 7.25, 122.57 ppm; 4.16 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 102 + H LEU 266 far 0 95 0 - 5.8-27.9 QG2 VAL 102 + H LEU 266 far 0 85 0 - 5.9-27.7 HB2 LEU 45 + H LEU 266 far 0 82 0 - 9.0-98.8 QD2 LEU 82 + H LEU 266 far 0 95 0 - 9.2-61.0 QD2 LEU 54 + H LEU 66 far 0 93 0 - 9.3-12.8 QD2 LEU 82 + H LEU 66 far 0 95 0 - 9.4-20.0 QD2 LEU 54 + H LEU 266 far 0 93 0 - 9.4-64.4 Violated in 20 structures by 6.14 A. Peak 1519 from n15no.peaks (1.87, 7.84, 118.34 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.86: * HB2 ARG 78 + H LEU 79 OK 86 89 100 97 2.3-3.9 3.0/582=53, 4.6=52, 3.9/1558=46, 3.0/588=23...(13) HB3 LYS 76 - H LEU 79 poor 19 68 28 - 4.8-5.7 HG3 ARG 71 - H LEU 79 far 0 60 0 - 5.5-14.9 HB2 ARG 78 - H LEU 279 far 0 89 0 - 5.8-07.2 HB3 HIS 75 - H LEU 79 far 0 92 0 - 6.2-7.7 HB3 LYS 67 - H LEU 79 far 0 81 0 - 6.2-17.6 HB3 GLU 85 - H LEU 279 far 0 60 0 - 6.4-97.1 HB3 LYS 67 - H LEU 279 far 0 81 0 - 6.7-95.0 HB VAL 102 - H LEU 79 far 0 90 0 - 6.9-50.1 HB3 ARG 71 - H LEU 79 far 0 97 0 - 7.0-15.2 HB3 LEU 54 - H LEU 79 far 0 90 0 - 7.0-21.1 HB3 LYS 76 - H LEU 279 far 0 68 0 - 7.9-02.7 HB VAL 102 - H LEU 279 far 0 90 0 - 8.3-62.7 HB3 GLU 85 - H LEU 79 far 0 60 0 - 8.7-15.8 HB3 ARG 94 - H LEU 79 far 0 99 0 - 9.4-31.5 HB3 LEU 66 - H LEU 79 far 0 99 0 - 9.9-17.6 Violated in 1 structures by 0.01 A. Peak 1520 from n15no.peaks (8.50, 8.50, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 74 + H ASP 74 OK 100 100 - 100 H PHE 60 + H PHE 60 OK 83 83 - 100 Peak 1521 from n15no.peaks (8.99, 8.50, 118.08 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 73 + H ASP 74 OK 98 99 100 98 2.4-2.8 409=82, 3.7/2308=57, 408/5.2=26, 402/6.8=23...(11) H LYS 73 - H ASP 274 far 0 99 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 1522 from n15no.peaks (8.79, 8.50, 118.08 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.93: H ILE 61 + H PHE 60 OK 82 82 100 99 4.3-4.5 4.6=84, 461/3.9=53, 458/3.9=49, 4.7/315=42...(12) H HIS 51 + H PHE 60 OK 63 87 90 80 3.0-5.4 439/3.9=47, 3.0/328=45, 6.3/317=24, 2272/3.9=6 H ILE 61 - H PHE 260 far 6 82 8 - 5.1-04.2 H HIS 51 - H PHE 260 far 0 87 0 - 6.1-05.8 H ASN 65 - H PHE 60 far 0 81 0 - 7.1-8.7 H ASN 65 - H PHE 260 far 0 81 0 - 7.6-04.0 Violated in 1 structures by 0.00 A. Peak 1523 from n15no.peaks (2.89, 7.38, 114.96 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.90: * HB3 ASN 65 + H ASP 62 OK 90 94 100 96 2.4-4.8 1.8/880=49, 1791=41, 3.9/422=35, 1568/4.4=32...(10) HA LEU 66 - H ASP 62 poor 11 57 20 - 4.5-7.2 HB2 ASN 38 - H ASP 62 far 5 99 5 - 3.9-23.2 HB3 ASN 65 - H ASP 262 far 0 94 0 - 5.7-04.1 HA LEU 66 - H ASP 262 far 0 57 0 - 7.5-00.4 Violated in 11 structures by 0.37 A. Peak 1524 from n15no.peaks (6.17, 7.90, 120.21 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.66: HD2 HIS 69 + H PHE 70 OK 66 67 100 99 3.3-4.4 4.0/246=59, 2454/3.0=56, 6.0=43, 173/243=42...(11) HD2 HIS 69 - H THR 64 far 0 68 0 - 8.7-12.6 HD2 HIS 69 - H THR 264 far 0 68 0 - 9.8-99.9 Violated in 0 structures by 0.00 A. Peak 1525 from n15no.peaks (0.26, 7.98, 118.48 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.96: * QD1 LEU 66 + H LYS 67 OK 96 96 100 100 3.1-4.9 5.0=97, 2.1/1540=89, 2.1/570=86, 1163/3.6=81...(24) QD1 LEU 66 - H LYS 267 far 0 96 0 - 9.2-70.3 Violated in 1 structures by 0.00 A. Peak 1526 from n15no.peaks (1.91, 8.99, 123.20 ppm; 4.13 A): 1 out of 13 assignments used, quality = 0.99: * HB3 LYS 73 + H LYS 73 OK 99 99 100 100 2.7-3.6 3.7=100 HB3 HIS 75 - H LYS 73 poor 8 82 33 31 4.4-7.2 6.9/1521=21, 1834/7.2=6, 1833/7.2=4, 8.1/408=3 HB3 LYS 76 - H LYS 73 far 2 97 3 - 4.6-8.0 HB3 HIS 75 - H LYS 273 far 2 82 3 - 4.3-08.7 HB3 LYS 77 - H LYS 73 far 0 99 0 - 6.0-8.8 HB3 LYS 67 - H LYS 73 far 0 92 0 - 6.1-13.1 HB VAL 102 - H LYS 273 far 0 84 0 - 8.2-68.6 HB2 LYS 80 - H LYS 73 far 0 97 0 - 8.3-13.2 HB2 ARG 78 - H LYS 273 far 0 86 0 - 8.5-06.5 HB VAL 102 - H LYS 73 far 0 84 0 - 8.7-49.1 HB3 LYS 67 - H LYS 273 far 0 92 0 - 9.2-03.8 HB2 ARG 78 - H LYS 73 far 0 86 0 - 9.2-11.9 HB3 LYS 80 - H LYS 73 far 0 97 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1527 from n15no.peaks (7.28, 8.33, 120.36 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.77: H ARG 58 + H TYR 59 OK 77 77 100 100 4.3-4.5 4.7=100 QE PHE 41 - H TYR 59 far 4 89 5 - 5.3-16.2 H LEU 50 - H TYR 59 far 2 98 3 - 5.6-9.7 HZ PHE 41 - H TYR 59 far 2 93 3 - 5.2-19.1 H LEU 50 - H TYR 259 far 0 98 0 - 8.0-03.6 Violated in 0 structures by 0.00 A. Peak 1528 from n15no.peaks (8.74, 7.26, 115.18 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.60: * H CYS 53 + H ARG 58 OK 60 64 100 94 2.1-3.9 757=64, 4.0/661=48, 4.0/2243=39, 758/663=32...(6) Violated in 1 structures by 0.06 A. Peak 1529 from n15no.peaks (2.15, 8.20, 119.45 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.67: HG3 GLU 40 + H GLU 40 OK 67 67 100 99 2.2-4.3 3.0/1533=70, 3.0/277=65, 4.8=58, 3.9/271=36...(9) HG3 GLU 40 - H GLU 240 far 2 67 3 - 4.0-12.4 HB3 MET 98 - H GLU 40 far 0 96 0 - 7.1-61.1 Violated in 11 structures by 0.09 A. Peak 1530 from n15no.peaks (1.42, 8.51, 117.23 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 39 + H ASN 38 OK 100 100 100 100 3.4-4.7 2.9/336=87, 5.8=54, 5.8/338=44, 5.8/1787=42...(14) QB ALA 39 - H ASN 238 far 2 100 3 - 1.9-77.4 HG2 LYS 77 - H ASN 38 far 0 100 0 - 7.9-44.5 HB2 LEU 79 - H ASN 38 far 0 65 0 - 8.0-39.8 QB ALA 57 - H ASN 38 far 0 78 0 - 9.3-25.0 Violated in 2 structures by 0.02 A. Peak 1531 from n15no.peaks (2.03, 8.30, 118.57 ppm; 4.23 A): 2 out of 8 assignments used, quality = 1.00: HB3 PRO 43 + H ASP 44 OK 100 100 100 100 1.8-4.4 4.1=100 * HG3 PRO 43 + H ASP 44 OK 99 100 100 99 1.7-5.6 1.8/843=79, 2.3/842=70, 5.0=59, 2.3/846=51...(7) HG2 PRO 37 - H ASP 44 far 10 100 10 - 5.2-13.7 HB3 PRO 43 - H ASP 244 far 2 100 3 - 5.5-03.7 HG3 PRO 46 - H ASP 244 far 2 99 3 - 5.7-02.0 HG3 PRO 43 - H ASP 244 far 0 100 0 - 5.8-05.4 HG3 PRO 46 - H ASP 44 far 0 99 0 - 5.8-9.6 HG2 PRO 37 - H ASP 244 far 0 100 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 1532 from n15no.peaks (1.33, 8.33, 120.36 ppm; 3.57 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 58 + H TYR 59 OK 99 100 100 99 2.3-4.0 3.0/811=63, 1.8/816=56, 1525=54, 3.0/817=40...(13) HG3 ARG 58 + H TYR 59 OK 60 61 100 98 1.9-4.2 3.8/811=50, 1.8/817=47, 3.0/816=45, 3.0/1525=42...(12) HG LEU 45 - H TYR 59 poor 16 81 20 - 3.3-17.0 HG13 ILE 61 - H TYR 259 far 10 99 10 - 4.1-02.9 HG LEU 45 - H TYR 259 far 0 81 0 - 5.3-03.6 HB3 LEU 50 - H TYR 59 far 0 89 0 - 6.1-11.5 HG13 ILE 61 - H TYR 59 far 0 99 0 - 8.7-12.1 HG2 ARG 94 - H TYR 59 far 0 99 0 - 9.2-47.7 HB3 LEU 50 - H TYR 259 far 0 89 0 - 9.2-04.4 Violated in 1 structures by 0.00 A. Peak 1533 from n15no.peaks (1.90, 8.20, 119.45 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.97: * HB2 GLU 40 + H GLU 40 OK 97 99 100 98 2.2-3.8 2350=74, 1.8/277=64, 3.0/1529=43, 3.0/271=35...(9) HG3 PRO 37 - H GLU 40 far 14 95 15 - 3.4-9.3 HB2 GLU 40 - H GLU 240 far 2 99 3 - 4.7-13.5 HG3 PRO 37 - H GLU 240 far 0 95 0 - 5.0-08.0 HB VAL 102 - H GLU 40 far 0 94 0 - 8.7-72.5 HB VAL 102 - H GLU 240 far 0 94 0 - 9.0-41.0 Violated in 4 structures by 0.06 A. Peak 1534 from n15no.peaks (7.68, 8.69, 115.98 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 89 + HD21 ASN 65 far 0 97 0 - 8.7-42.2 Violated in 20 structures by 24.40 A. Peak 1536 from n15no.peaks (2.39, 8.47, 120.81 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 89 + H GLU 90 OK 94 98 100 96 2.3-5.3 3.0/1859=73, 5.2=59, 4.0/2340=42, 1844/4.6=22...(7) * HG3 GLN 89 + H GLU 90 OK 94 98 100 96 2.4-5.5 3.0/1859=73, 5.2=59, 4.0/2340=42, 1844/4.6=22...(8) HG2 GLN 89 - H GLU 290 far 2 98 3 - 5.7-04.4 HG3 GLN 89 - H GLU 290 far 0 98 0 - 6.4-03.9 HG2 GLN 81 - H GLU 90 far 0 98 0 - 6.7-26.9 HG2 GLN 81 - H GLU 290 far 0 98 0 - 7.9-97.2 Violated in 4 structures by 0.02 A. Peak 1537 from n15no.peaks (4.03, 7.64, 117.40 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 77 + H LYS 76 OK 99 100 100 99 4.9-5.1 2312=81, 3.0/827=68, 3.6/614=26, 6.8/612=20...(12) * HA LYS 73 + H LYS 76 OK 97 100 100 97 3.3-4.0 2184=89, 825/827=23, 6.9/1280=20, 2682/2680=20...(9) HA LYS 73 - H LYS 276 far 0 100 0 - 7.1-07.3 Violated in 2 structures by 0.01 A. Peak 1538 from n15no.peaks (1.61, 9.31, 113.97 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.93: * HB2 PRO 46 + H GLY 47 OK 93 93 100 100 1.6-4.4 3.9=100 HB2 ARG 52 - H GLY 47 far 2 99 3 - 6.5-13.9 HB2 PRO 46 - H GLY 247 far 2 93 3 - 6.5-05.2 HB2 ARG 52 - H GLY 247 far 0 99 0 - 7.4-98.2 Violated in 0 structures by 0.00 A. Peak 1539 from n15no.peaks (5.04, 8.66, 123.45 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.91: * HA ARG 52 + H ARG 52 OK 91 91 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1540 from n15no.peaks (0.93, 7.98, 118.48 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 66 + H LYS 67 OK 99 99 100 100 3.8-4.9 1903=98, 2.1/570=68, 3.0/567=64, 719/564=57...(20) QD1 ILE 61 - H LYS 267 far 2 96 3 - 3.0-66.7 QG2 VAL 84 - H LYS 267 far 2 67 3 - 5.7-57.1 QD1 ILE 61 - H LYS 67 far 0 96 0 - 6.2-9.9 QD1 LEU 50 - H LYS 67 far 0 99 0 - 8.5-11.8 QG2 VAL 84 - H LYS 67 far 0 67 0 - 8.6-22.9 QD2 LEU 82 - H LYS 67 far 0 81 0 - 8.9-17.8 Violated in 20 structures by 0.38 A. Peak 1541 from n15no.peaks (2.80, 8.45, 122.74 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.49: * HB2 ASP 36 + H ASP 36 OK 49 50 100 97 2.1-3.4 4.2=81, 1.8/1542=78, 1755/4.8=14, 1755/4.8=14 HB3 ASN 38 - H ASP 36 far 0 36 0 - 6.9-10.2 HB3 ASN 38 - H ASP 236 far 0 36 0 - 7.1-10.4 HB2 ASP 36 - H ASP 236 far 0 50 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 1542 from n15no.peaks (2.60, 8.45, 122.74 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.57: * HB3 ASP 36 + H ASP 36 OK 57 59 100 97 2.1-3.5 2593=87, 1.8/1541=71, 1756/4.8=15, 1756/4.8=15 HB2 ASP 42 - H ASP 36 far 0 54 0 - 7.0-13.4 HB2 ASP 42 - H ASP 236 far 0 54 0 - 8.3-07.1 HB3 ASP 36 - H ASP 236 far 0 59 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 1543 from n15no.peaks (6.96, 7.79, 114.11 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.92: * HD22 ASN 38 + HD21 ASN 38 OK 92 92 100 100 1.7-1.7 1.7=100 HD22 ASN 38 - HD21 ASN 238 far 0 92 0 - 5.6-14.4 HD2 HIS 51 - HD21 ASN 38 far 0 73 0 - 8.4-25.9 Violated in 0 structures by 0.00 A. Peak 1544 from n15no.peaks (2.89, 7.79, 114.11 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.91: * HB2 ASN 38 + HD21 ASN 38 OK 91 91 100 100 2.1-3.5 3.5=100 HB2 ASN 38 - HD21 ASN 238 far 5 91 5 - 4.1-11.8 HB3 ASN 65 - HD21 ASN 38 far 0 82 0 - 5.9-23.9 HB3 ASP 74 - HD21 ASN 38 far 0 90 0 - 9.6-43.1 Violated in 0 structures by 0.00 A. Peak 1545 from n15no.peaks (2.75, 7.79, 114.11 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.66: * HB3 ASN 38 + HD21 ASN 38 OK 66 66 100 100 2.1-3.6 3.5=100 HG3 GLU 93 - HD21 ASN 238 far 2 92 3 - 4.8-68.2 HB2 ASP 44 - HD21 ASN 238 far 2 73 3 - 4.8-09.1 HB3 ASN 38 - HD21 ASN 238 far 2 66 3 - 4.6-12.3 HB2 ASP 44 - HD21 ASN 38 far 0 73 0 - 5.8-19.5 HB2 ASN 65 - HD21 ASN 38 far 0 66 0 - 6.1-25.0 HB2 ASP 74 - HD21 ASN 38 far 0 89 0 - 9.0-43.1 HG3 GLU 93 - HD21 ASN 38 far 0 92 0 - 9.7-61.8 Violated in 0 structures by 0.00 A. Peak 1547 from n15no.peaks (1.99, 7.79, 114.11 ppm; 4.77 A): 1 out of 7 assignments used, quality = 0.69: HB3 PRO 37 + HD21 ASN 38 OK 69 91 90 84 2.7-6.6 1551/1.7=54, 342/5.7=45, 7.6=25, ~1551=14 HB3 GLU 40 - HD21 ASN 38 poor 18 89 20 - 3.0-11.8 HB ILE 61 - HD21 ASN 38 far 7 90 8 - 3.9-20.0 HB3 PRO 37 - HD21 ASN 238 far 5 91 5 - 3.6-10.0 HG3 PRO 46 - HD21 ASN 238 far 0 61 0 - 7.4-07.1 HB3 GLU 40 - HD21 ASN 238 far 0 89 0 - 7.6-08.6 HG3 PRO 46 - HD21 ASN 38 far 0 61 0 - 8.0-24.2 Violated in 9 structures by 0.41 A. Peak 1548 from n15no.peaks (7.81, 6.95, 114.11 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.91: * HD21 ASN 38 + HD22 ASN 38 OK 91 91 100 100 1.7-1.7 1.7=100 HD21 ASN 38 - HD22 ASN 238 far 0 91 0 - 5.6-14.4 H LEU 79 - HD22 ASN 38 far 0 67 0 - 9.4-39.9 H VAL 102 - HD22 ASN 38 far 0 91 0 - 9.5-68.5 Violated in 0 structures by 0.00 A. Peak 1549 from n15no.peaks (2.89, 6.95, 114.11 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.94: * HB2 ASN 38 + HD22 ASN 38 OK 94 94 100 100 3.4-4.1 3.5=100 HB2 ASN 38 - HD22 ASN 238 far 2 94 3 - 4.1-12.4 HB3 ASN 65 - HD22 ASN 38 far 0 85 0 - 6.2-24.6 HB3 TYR 101 - HD22 ASN 238 far 0 94 0 - 9.8-46.1 Violated in 0 structures by 0.00 A. Peak 1550 from n15no.peaks (2.75, 6.95, 114.11 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.69: * HB3 ASN 38 + HD22 ASN 38 OK 69 69 100 100 2.2-4.1 3.5=100 HB2 ASP 44 - HD22 ASN 238 far 2 76 3 - 5.4-10.6 HB3 ASN 38 - HD22 ASN 238 far 2 69 3 - 3.8-12.9 HG3 GLU 93 - HD22 ASN 238 far 0 94 0 - 5.7-68.7 HB2 ASP 44 - HD22 ASN 38 far 0 76 0 - 5.8-20.6 HB2 ASN 65 - HD22 ASN 38 far 0 69 0 - 6.3-26.0 HG3 GLU 93 - HD22 ASN 38 far 0 94 0 - 9.0-62.4 HB2 ASP 74 - HD22 ASN 38 far 0 92 0 - 9.4-41.8 Violated in 3 structures by 0.00 A. Peak 1551 from n15no.peaks (2.00, 6.95, 114.11 ppm; 4.83 A): 2 out of 12 assignments used, quality = 0.69: HB3 PRO 37 + HD22 ASN 38 OK 60 86 78 90 3.4-7.7 1547/1.7=77, 342/5.7=40, 7.6=26 HG2 PRO 37 + HD22 ASN 38 OK 22 50 58 76 2.8-8.0 ~1547=55, 1815/3.5=32, 8.8=16, 1303/6.6=6 HB3 GLU 40 - HD22 ASN 38 poor 19 94 20 - 4.0-12.1 HG3 PRO 43 - HD22 ASN 38 poor 16 57 28 - 2.0-16.8 HB ILE 61 - HD22 ASN 38 far 5 94 5 - 5.3-20.8 HB3 PRO 37 - HD22 ASN 238 far 4 86 5 - 4.0-11.5 HG3 PRO 43 - HD22 ASN 238 far 1 57 3 - 4.4-09.3 HG2 PRO 37 - HD22 ASN 238 far 0 50 0 - 6.5-14.2 HB3 GLU 90 - HD22 ASN 38 far 0 60 0 - 7.5-59.1 HG3 PRO 46 - HD22 ASN 38 far 0 74 0 - 8.6-25.1 HG3 PRO 46 - HD22 ASN 238 far 0 74 0 - 8.9-07.8 HB3 GLU 40 - HD22 ASN 238 far 0 94 0 - 9.1-09.2 Violated in 8 structures by 0.48 A. Peak 1552 from n15no.peaks (6.86, 7.68, 112.51 ppm; 2.55 A): 1 out of 4 assignments used, quality = 0.95: * HE22 GLN 89 + HE21 GLN 89 OK 95 95 100 100 1.7-1.7 1.7=100 HE22 GLN 81 - HE21 GLN 89 far 2 100 3 - 3.3-31.2 HE ARG 94 - HE21 GLN 89 far 0 100 0 - 5.5-16.1 HE22 GLN 81 - HE21 GLN 289 far 0 100 0 - 6.0-98.9 Violated in 0 structures by 0.00 A. Peak 1553 from n15no.peaks (2.39, 7.68, 112.51 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.5 3.5=100 * HG3 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.5 3.5=100 HG2 GLN 81 - HE21 GLN 89 far 5 98 5 - 2.6-27.9 HG2 GLN 81 - HE21 GLN 289 far 2 98 3 - 3.0-97.3 HG3 GLN 89 - HE21 GLN 289 far 0 98 0 - 9.2-07.2 HG2 GLN 89 - HE21 GLN 289 far 0 98 0 - 9.4-07.7 HB3 ASP 42 - HE21 GLN 289 far 0 100 0 - 10.0-76.5 Violated in 0 structures by 0.00 A. Peak 1554 from n15no.peaks (7.68, 6.84, 112.51 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 89 + HE22 GLN 89 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 1555 from n15no.peaks (2.39, 6.84, 112.51 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 * HG3 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 HG2 GLN 81 - HE22 GLN 89 far 5 98 5 - 3.5-29.4 HG2 GLN 81 - HE22 GLN 289 far 2 98 3 - 3.7-98.5 HB3 ASP 42 - HE22 GLN 289 far 0 100 0 - 8.6-77.6 Violated in 0 structures by 0.00 A. Peak 1556 from n15no.peaks (1.46, 7.59, 119.00 ppm; 3.78 A): 4 out of 15 assignments used, quality = 1.00: HG2 LYS 80 + H LYS 80 OK 97 98 100 98 3.9-4.7 4.6=54, 4.8/510=37, 3.0/2338=34, 2.9/540=31...(15) HG3 LYS 80 + H LYS 80 OK 93 95 100 98 3.8-4.6 4.6=54, 4.8/510=37, 3.0/2338=34, 2.9/540=31...(15) * HB2 LEU 79 + H LYS 80 OK 91 91 100 100 2.9-4.3 1.8/544=73, 4.2=71, 3.0/550=50, 4.0/577=46...(15) HD2 LYS 80 + H LYS 80 OK 87 88 100 98 3.1-4.1 1.8/2338=40, ~729=36, ~218=34, 5.9=26...(15) HG2 ARG 78 - H LYS 80 far 0 61 0 - 5.6-6.9 HG2 ARG 78 - H LYS 280 far 0 61 0 - 5.7-05.1 HB2 LEU 79 - H LYS 280 far 0 91 0 - 6.3-02.1 HG2 LYS 80 - H LYS 280 far 0 98 0 - 7.1-01.1 QB ALA 92 - H LYS 80 far 0 99 0 - 7.2-22.9 HG3 LYS 80 - H LYS 280 far 0 95 0 - 7.3-01.8 HG3 LYS 67 - H LYS 80 far 0 95 0 - 8.2-20.3 HG3 LYS 67 - H LYS 280 far 0 95 0 - 8.2-93.3 QB ALA 92 - H LYS 280 far 0 99 0 - 8.4-55.3 HD2 LYS 80 - H LYS 280 far 0 88 0 - 9.4-02.4 QB ALA 96 - H LYS 80 far 0 95 0 - 9.7-25.6 Violated in 0 structures by 0.00 A. Peak 1557 from n15no.peaks (8.30, 7.53, 121.32 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.98: * H LYS 77 + H ARG 78 OK 95 100 100 95 2.5-2.8 826=51, 836/767=38, 830/5.0=26, 1932/5.0=24...(16) H ASP 44 + H LEU 45 OK 51 52 100 97 1.6-3.5 837=78, 3.6/2616=35, 838/4.6=33, 4.0/2153=30...(12) HE1 HIS 75 - H ARG 78 far 0 98 0 - 6.8-8.5 H ASP 44 - H LEU 245 far 0 52 0 - 6.9-05.4 HE1 HIS 75 - H ARG 278 far 0 98 0 - 8.1-99.6 H LYS 77 - H ARG 278 far 0 100 0 - 9.1-05.6 Violated in 0 structures by 0.00 A. Peak 1558 from n15no.peaks (7.53, 7.84, 118.33 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.99: * H ARG 78 + H LEU 79 OK 99 100 100 100 2.5-2.9 1244=93, 3.9/1519=42, 767/582=36, 6.4/579=18...(19) HE21 GLN 81 - H LEU 79 far 0 99 0 - 5.2-10.0 H HIS 75 - H LEU 79 far 0 95 0 - 6.0-7.5 H ARG 78 - H LEU 279 far 0 100 0 - 8.1-05.7 HE21 GLN 81 - H LEU 279 far 0 99 0 - 9.0-04.0 Violated in 0 structures by 0.00 A. Peak 1559 from n15no.peaks (0.24, 7.90, 120.21 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1560 from n15no.peaks (3.56, 8.12, 126.99 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.46: * HA2 GLY 48 + H ASP 42 OK 46 99 55 85 2.1-15.4 121/505=48, 1.8/501=31, 3.5/862=17, 8.5/507=14...(9) HA2 GLY 48 - H ASP 242 poor 20 99 20 - 2.8-06.1 HA2 GLY 99 - H ASP 42 far 0 99 0 - 7.0-62.9 HA2 GLY 99 - H ASP 242 far 0 99 0 - 9.8-52.8 Violated in 10 structures by 2.85 A. Peak 1561 from n15no.peaks (3.66, 8.12, 126.99 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.88: HD3 PRO 43 + H ASP 42 OK 80 80 100 100 1.8-4.6 4.8=89, 2437/3.0=85, ~2436=64, 1.8/501=56...(12) HA3 GLY 49 + H ASP 42 OK 42 97 48 90 2.7-15.6 2094/504=42, 5.3/503=41, 6.4/507=27, 6.4/1578=27...(9) HA3 GLY 49 - H ASP 242 lone 1 97 25 6 3.0-06.8 6.4/1578=3, 6.4/507=2 HD3 PRO 43 - H ASP 242 far 0 80 0 - 8.7-04.7 Violated in 0 structures by 0.00 A. Peak 1563 from n15no.peaks (1.99, 7.05, 111.47 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1564 from n15no.peaks (1.41, 7.05, 111.47 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 1565 from n15no.peaks (3.19, 7.05, 111.47 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from n15no.peaks (4.77, 7.25, 111.47 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 1567 from n15no.peaks (7.90, 7.20, 115.47 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: * H PHE 70 + H ARG 71 OK 99 99 100 100 2.1-3.1 239=99, 237/643=45, 243/4.3=35, 4.6/645=30...(15) H PHE 70 - H ARG 271 far 0 99 0 - 8.4-08.1 H THR 64 - H ARG 71 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1568 from n15no.peaks (7.57, 7.90, 120.21 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * QE PHE 70 + H PHE 70 OK 96 99 100 97 3.8-4.8 2.2/243=63, 4.4/237=45, ~1512=34, 134/3.0=26...(11) H HIS 69 + H PHE 70 OK 93 93 100 100 2.3-2.5 487=100, 483/246=46, 1228/855=44, 482/4.5=42...(14) QE PHE 70 - H THR 64 far 0 99 0 - 5.6-9.3 H HIS 69 - H THR 64 far 0 94 0 - 7.5-8.7 H HIS 69 - H PHE 270 far 0 93 0 - 7.8-06.1 QE PHE 70 - H THR 264 far 0 99 0 - 8.1-78.0 H LYS 80 - H THR 64 far 0 63 0 - 9.2-23.5 Violated in 0 structures by 0.00 A. Peak 1569 from n15no.peaks (1.87, 8.37, 123.99 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.83: * HB3 LEU 54 + H ALA 55 OK 83 83 100 100 2.6-3.6 4.3=76, 2.9/799=53, 3.1/803=48, 4.0/798=46...(14) HB3 HIS 75 - H ALA 55 far 7 88 8 - 4.7-13.6 HB2 ARG 78 - H ALA 55 far 2 85 3 - 4.8-19.0 HB3 ARG 94 - H ALA 255 far 0 95 0 - 5.8-79.7 HB3 LEU 66 - H ALA 55 far 0 94 0 - 7.3-10.5 HB VAL 102 - H ALA 55 far 0 87 0 - 8.5-52.6 HB3 LYS 76 - H ALA 55 far 0 66 0 - 9.0-16.3 HB3 ARG 71 - H ALA 55 far 0 92 0 - 9.8-14.8 Violated in 1 structures by 0.00 A. Peak 1570 from n15no.peaks (3.30, 8.66, 123.45 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.80: * HB2 HIS 51 + H ARG 52 OK 80 80 100 100 2.1-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 1571 from n15no.peaks (4.07, 7.64, 117.40 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 1573 from n15no.peaks (4.31, 7.14, 115.98 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 96 + HD22 ASN 65 far 2 99 3 - 4.4-50.8 HA ALA 39 + HD22 ASN 65 far 0 98 0 - 6.5-23.4 HA GLU 40 + HD22 ASN 65 far 0 84 0 - 6.9-21.8 HA ALA 96 + HD22 ASN 265 far 0 99 0 - 9.6-67.1 HA VAL 102 + HD22 ASN 265 far 0 66 0 - 9.8-55.4 Reference assignment not found: HA ASN 65 - HD22 ASN 65 Violated in 20 structures by 8.61 A. Peak 1574 from n15no.peaks (6.71, 8.66, 123.45 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.64: * QE TYR 59 + H ARG 52 OK 45 80 58 98 3.3-8.4 2.2/748=70, 224/4.0=54, 5.7/746=37, 1879/5.9=37...(7) QE PHE 60 + H ARG 52 OK 35 68 55 93 2.3-7.7 157/737=48, ~300=43, 152/7.0=25, 1870/739=21...(10) QE TYR 59 - H ARG 252 far 0 80 0 - 8.7-80.3 QE PHE 60 - H ARG 252 far 0 68 0 - 9.3-81.9 Violated in 10 structures by 0.24 A. Peak 1575 from n15no.peaks (3.98, 7.28, 118.08 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.81: HA2 GLY 49 + H LEU 50 OK 81 81 100 100 2.2-3.5 3.5=100 HA ILE 61 - H LEU 50 lone 4 83 48 10 2.6-9.6 10/599=4, 6.2/2275=3, 1694/3.7=3 HA ILE 61 - H LEU 250 far 0 83 0 - 6.2-04.2 HA2 GLY 49 - H LEU 250 far 0 81 0 - 6.9-05.2 HA3 GLY 97 - H LEU 50 far 0 74 0 - 7.7-49.6 Violated in 0 structures by 0.00 A. Peak 1577 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.67: * QD2 LEU 50 + H ASP 42 OK 67 96 70 99 3.8-17.9 2.1/1578=74, 1611/500=60, 2386=59, 2507/505=45...(9) QD2 LEU 50 - H ASP 242 lone 4 96 23 19 1.8-71.3 2.1/1578=7, 321/4.5=7, 2384/4.7=4, 2104/6.3=1 Violated in 15 structures by 2.44 A. Peak 1578 from n15no.peaks (0.93, 8.12, 126.99 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.58: * QD1 LEU 50 + H ASP 42 OK 58 99 60 97 2.3-15.7 2.1/507=68, 125/505=53, 1610/500=51, 279/6.7=27...(8) QD1 LEU 50 - H ASP 242 lone 5 99 28 18 3.3-72.5 125/4.5=6, 2107/4.7=5, 2.1/507=5, 279/6.3=3 QD1 ILE 61 - H ASP 42 far 2 99 3 - 4.8-13.1 QD1 ILE 61 - H ASP 242 far 0 99 0 - 8.3-71.7 HB2 ARG 58 - H ASP 42 far 0 60 0 - 9.4-19.0 HG LEU 66 - H ASP 42 far 0 99 0 - 9.5-20.3 Violated in 13 structures by 2.40 A. Peak 1579 from n15no.peaks (0.63, 7.50, 121.51 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 45 + H LEU 45 OK 96 96 100 100 1.7-3.9 2.1/785=80, 2.1/783=79, 4.6=79, 3.1/779=73...(13) QD2 LEU 45 - H LEU 245 far 7 96 8 - 4.2-69.7 Violated in 1 structures by 0.00 A. Peak 4 from c13no.peaks (2.34, 4.29, 63.79 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.39: * HB2 PRO 43 + HA PRO 43 OK 39 39 100 100 2.3-2.3 2.3=100 HB2 PRO 37 - HA PRO 43 poor 9 31 28 - 3.8-18.6 HB2 PRO 43 - HA PRO 243 far 1 39 3 - 2.4-05.2 HB2 PRO 37 - HA PRO 243 far 1 31 3 - 2.6-09.8 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (2.03, 4.29, 63.76 ppm; 3.21 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 43 - HA PRO 43 Peak 6 from c13no.peaks (4.40, 3.98, 63.76 ppm; 3.48 A): 1 out of 12 assignments used, quality = 0.98: * HA SER 83 + HB3 SER 83 OK 98 98 100 100 2.2-3.0 3.0=100 HA PRO 86 - HB3 SER 283 far 2 98 3 - 4.3-95.8 HA PRO 46 - HA ILE 61 far 2 48 5 - 3.7-13.9 HA PRO 46 - HA ILE 261 far 1 48 3 - 4.6-03.5 HB3 SER 100 - HA ILE 61 far 1 28 3 - 3.5-58.9 HA PRO 86 - HB3 SER 83 far 0 98 0 - 5.8-11.2 HA PRO 37 - HA ILE 61 far 0 32 0 - 5.9-19.9 HA GLU 90 - HB3 SER 83 far 0 82 0 - 6.1-22.7 HA SER 83 - HB3 SER 283 far 0 98 0 - 6.6-02.0 HA GLU 90 - HB3 SER 283 far 0 82 0 - 8.3-90.8 HA GLU 90 - HA ILE 261 far 0 40 0 - 9.5-68.4 HA PRO 86 - HA ILE 261 far 0 53 0 - 9.9-77.8 Violated in 0 structures by 0.00 A. Peak 7 from c13no.peaks (3.99, 3.98, 63.85 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 83 + HB3 SER 83 OK 100 100 - 100 HA ILE 61 + HA ILE 61 OK 49 49 - 100 Peak 8 from c13no.peaks (1.99, 3.95, 63.79 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.59: * HB ILE 61 + HA ILE 61 OK 59 59 100 100 2.2-2.5 3.0=100 HB ILE 61 - HA ILE 261 poor 17 59 35 81 3.4-03.7 556=20, 2.1/9=18, 1579/3.0=13, 558/3.2=12...(22) HG3 PRO 46 - HA ILE 61 poor 8 41 20 - 3.4-10.2 HG3 PRO 46 - HA ILE 261 far 6 41 15 - 3.0-04.7 HB3 GLU 40 - HA ILE 61 far 4 59 8 - 4.3-17.3 HB3 PRO 37 - HA ILE 61 far 1 53 3 - 4.4-21.1 HG3 PRO 43 - HA ILE 61 far 0 29 0 - 5.4-15.7 HB3 GLU 40 - HA ILE 261 far 0 59 0 - 8.8-07.2 HB3 PRO 37 - HA ILE 261 far 0 53 0 - 9.1-03.4 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (1.03, 3.95, 63.79 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.68: * QG2 ILE 61 + HA ILE 61 OK 59 59 100 100 2.1-3.2 3.2=100 QG2 ILE 61 + HA ILE 261 OK 21 59 43 84 1.9-70.0 191=20, 2.1/8=15, 453/3.0=15, 558/3.0=13...(24) HB2 LEU 66 - HA ILE 61 far 0 54 0 - 5.8-9.2 HB2 LEU 66 - HA ILE 261 far 0 54 0 - 5.8-97.1 Violated in 0 structures by 0.00 A. Peak 10 from c13no.peaks (0.94, 3.95, 63.79 ppm; 4.28 A): 1 out of 10 assignments used, quality = 0.60: * QD1 ILE 61 + HA ILE 61 OK 60 60 100 100 2.1-4.1 4.2=100 QD1 LEU 50 - HA ILE 61 poor 17 60 65 43 1.8-8.2 3.1/1150=10, 599/600=7, 5.2/2155=6, 1686/861=6...(11) QD1 ILE 61 - HA ILE 261 poor 16 60 28 - 3.1-69.8 QD1 LEU 50 - HA ILE 261 far 4 60 8 - 4.5-70.8 HG LEU 66 - HA ILE 261 far 1 60 3 - 5.4-96.5 HB2 ARG 58 - HA ILE 261 far 1 34 3 - 5.1-99.5 HG LEU 66 - HA ILE 61 far 0 60 0 - 6.6-9.1 QD2 LEU 82 - HA ILE 261 far 0 31 0 - 9.0-55.1 HB2 ARG 58 - HA ILE 61 far 0 34 0 - 9.1-11.8 QG2 VAL 84 - HA ILE 261 far 0 47 0 - 9.5-49.3 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (3.85, 3.86, 63.90 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 17 from c13no.peaks (4.43, 1.23, 22.55 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.39: HA ARG 71 + QG2 THR 68 OK 39 62 90 71 4.0-6.3 ~2478=33, ~1887=31, ~640=13, 9.0/489=12...(6) HA ARG 71 - QG2 THR 268 far 9 62 15 - 3.5-74.8 HA SER 72 - QG2 THR 68 far 4 47 8 - 2.9-9.4 HB3 SER 100 - QG2 THR 268 far 2 68 3 - 4.9-41.3 HA SER 72 - QG2 THR 268 far 1 47 3 - 4.3-73.3 HA PHE 41 - QG2 THR 268 far 0 57 0 - 6.3-63.0 HB3 SER 100 - QG2 THR 68 far 0 68 0 - 6.4-43.1 HA PHE 41 - QG2 THR 68 far 0 57 0 - 7.9-19.9 HA PRO 37 - QG2 THR 268 far 0 67 0 - 8.6-62.3 Violated in 16 structures by 0.76 A. Peak 18 from c13no.peaks (4.38, 1.23, 22.57 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 90 + QG2 THR 68 far 4 70 5 - 4.1-30.9 HA ASP 74 + QG2 THR 68 far 2 65 3 - 5.9-13.7 HA ASP 74 + QG2 THR 268 far 0 65 0 - 7.0-68.2 HA SER 83 + QG2 THR 268 far 0 52 0 - 7.9-59.8 HA PRO 46 + QG2 THR 268 far 0 65 0 - 9.7-63.1 HA PRO 46 + QG2 THR 68 far 0 65 0 - 9.8-21.1 Violated in 20 structures by 5.59 A. Peak 19 from c13no.peaks (3.79, 1.23, 22.41 ppm; 3.08 A): 1 out of 12 assignments used, quality = 0.82: * HA THR 68 + QG2 THR 68 OK 82 84 100 98 2.0-2.7 3.2=88, 3.0/850=36, 3.6/489=28, ~849=20...(10) HA THR 68 - QG2 THR 268 far 6 84 8 - 3.9-77.1 HA PHE 70 - QG2 THR 268 far 2 92 3 - 4.6-72.0 HA LYS 67 - QG2 THR 68 far 0 94 0 - 5.5-6.1 HA3 GLY 99 - QG2 THR 268 far 0 69 0 - 5.8-41.0 HA PHE 70 - QG2 THR 68 far 0 92 0 - 6.3-7.3 HA LYS 67 - QG2 THR 268 far 0 94 0 - 6.5-74.4 HA3 GLY 99 - QG2 THR 68 far 0 69 0 - 6.6-40.6 HA SER 63 - QG2 THR 68 far 0 87 0 - 7.4-9.3 HD2 PRO 46 - QG2 THR 268 far 0 83 0 - 7.8-65.3 HA SER 63 - QG2 THR 268 far 0 87 0 - 8.9-71.8 HB3 SER 63 - QG2 THR 68 far 0 88 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (0.89, 0.90, 22.47 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 22 from c13no.peaks (0.92, 0.85, 22.44 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 23 from c13no.peaks (0.79, 0.80, 22.45 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 24 from c13no.peaks (0.73, 0.63, 22.45 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 29 from c13no.peaks (4.41, 4.71, 63.64 ppm; 2.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 30 from c13no.peaks (4.38, 4.71, 63.63 ppm; 2.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 34 from c13no.peaks (2.03, 4.44, 63.47 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 37 from c13no.peaks (2.21, 4.39, 63.56 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.47: * HB3 PRO 46 + HA PRO 46 OK 47 47 100 100 2.3-2.7 2.3=100 HB3 PRO 46 - HA PRO 246 far 0 47 0 - 7.0-02.4 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.82, 4.40, 63.62 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 82 + HA PRO 246 far 0 51 0 - 9.9-88.0 HG2 PRO 86 + HA PRO 46 far 0 87 0 - 10.0-42.8 Reference assignment not found: HG2 PRO 86 - HA PRO 86 Violated in 20 structures by 23.67 A. Peak 39 from c13no.peaks (1.62, 4.41, 63.50 ppm; 3.67 A): 1 out of 9 assignments used, quality = 0.50: HB2 PRO 46 + HA PRO 46 OK 50 50 100 100 2.3-2.7 2.3=100 HD2 LYS 76 - HA PRO 37 far 1 37 3 - 3.7-38.0 HB3 LEU 79 - HA PRO 37 far 1 28 3 - 3.8-38.7 HB2 ARG 52 - HA PRO 246 far 0 42 0 - 6.0-96.2 HB2 PRO 46 - HA PRO 246 far 0 50 0 - 6.9-03.3 HB2 PRO 46 - HA PRO 237 far 0 38 0 - 7.0-06.0 HG2 LYS 67 - HA PRO 37 far 0 35 0 - 7.0-30.0 HB2 ARG 52 - HA PRO 37 far 0 32 0 - 8.9-26.3 HB2 ARG 52 - HA PRO 46 far 0 42 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 40 from c13no.peaks (4.42, 4.32, 63.23 ppm; 2.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 41 from c13no.peaks (4.43, 4.26, 63.48 ppm; 2.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 43 from c13no.peaks (4.19, 4.20, 63.49 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 44 from c13no.peaks (1.19, 4.20, 63.51 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 48 from c13no.peaks (4.43, 4.43, 63.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: * HA PRO 37 + HA PRO 37 OK 71 71 - 100 Peak 50 from c13no.peaks (4.30, 1.25, 22.03 ppm; 4.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 51 from c13no.peaks (4.26, 1.23, 22.05 ppm; 3.32 A): 1 out of 10 assignments used, quality = 0.31: HA HIS 69 + QG2 THR 68 OK 31 38 95 87 2.9-5.1 2.9/489=35, ~486=25, ~2170=23, 5.4/857=20...(9) HA HIS 69 - QG2 THR 268 poor 8 38 20 - 1.9-74.7 HA VAL 102 - QG2 THR 268 far 0 33 0 - 4.9-34.9 HA VAL 102 - QG2 THR 68 far 0 33 0 - 6.5-47.2 HA PRO 43 - QG2 THR 268 far 0 48 0 - 6.8-59.6 HA LEU 82 - QG2 THR 68 far 0 28 0 - 8.8-21.2 HA GLU 40 - QG2 THR 68 far 0 23 0 - 8.8-22.5 HA LEU 82 - QG2 THR 268 far 0 28 0 - 9.0-61.1 HA GLU 40 - QG2 THR 268 far 0 23 0 - 9.4-66.5 HA VAL 84 - QG2 THR 268 far 0 29 0 - 9.5-58.0 Violated in 18 structures by 0.38 A. Peak 52 from c13no.peaks (4.19, 1.20, 22.27 ppm; 4.16 A): 0 out of 10 assignments used, quality = 0.00: HB3 SER 72 + QG2 THR 68 far 3 40 8 - 4.0-9.9 HA CYS 56 + QG2 THR 68 far 2 74 3 - 5.0-13.5 HA ARG 94 + QG2 THR 68 far 1 46 3 - 4.4-35.8 HB3 SER 72 + QG2 THR 268 far 1 40 3 - 2.0-73.0 HA GLU 93 + QG2 THR 68 far 0 52 0 - 5.7-35.7 HA ALA 92 + QG2 THR 68 far 0 73 0 - 6.6-32.6 HA ARG 94 + QG2 THR 268 far 0 46 0 - 7.6-49.0 HA GLU 93 + QG2 THR 268 far 0 52 0 - 8.5-47.2 HA CYS 56 + QG2 THR 268 far 0 74 0 - 9.2-69.2 HA3 GLY 47 + QG2 THR 68 far 0 77 0 - 9.7-20.2 Violated in 19 structures by 3.50 A. Peak 54 from c13no.peaks (1.16, 1.08, 63.88 ppm; 3.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 57 from c13no.peaks (4.45, -1.00, 63.40 ppm; 4.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 58 from c13no.peaks (3.86, 4.44, 63.29 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 59 from c13no.peaks (3.66, 4.43, 63.36 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 60 from c13no.peaks (2.31, 4.43, 63.38 ppm; 2.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 61 from c13no.peaks (1.91, 4.43, 63.36 ppm; 3.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 68 from c13no.peaks (1.32, 1.34, 21.81 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 73 from c13no.peaks (1.23, 1.23, 21.89 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 74 from c13no.peaks (3.83, 1.19, 21.85 ppm; 3.10 A): 0 out of 0 assignments used, quality = 0.00: Peak 78 from c13no.peaks (2.39, 4.68, 63.02 ppm; 3.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 79 from c13no.peaks (2.12, 4.69, 62.98 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 80 from c13no.peaks (2.05, 4.69, 62.99 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 81 from c13no.peaks (1.95, 4.68, 63.01 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 82 from c13no.peaks (1.84, 4.68, 62.97 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13no.peaks (4.29, 4.26, 63.01 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 84 from c13no.peaks (1.29, 4.27, 62.91 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 85 from c13no.peaks (3.80, 3.92, 62.99 ppm; 2.81 A): 2 out of 9 assignments used, quality = 0.76: HA SER 63 + HB2 SER 63 OK 55 65 100 85 2.2-2.7 3.0=80, 3.6/249=20, 56/55=7 * HB3 SER 63 + HB2 SER 63 OK 45 45 100 100 1.8-1.8 1.8=100 HA LYS 67 - HB2 SER 63 far 0 58 0 - 5.7-8.7 HB3 SER 63 - HB2 SER 263 far 0 45 0 - 6.1-03.4 HA3 GLY 48 - HB2 SER 63 far 0 39 0 - 6.8-17.0 HA SER 63 - HB2 SER 263 far 0 65 0 - 7.0-03.8 HA THR 68 - HB2 SER 63 far 0 64 0 - 8.7-10.6 HD2 PRO 46 - HB2 SER 263 far 0 39 0 - 9.1-01.5 HA PHE 70 - HB2 SER 63 far 0 65 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 86 from c13no.peaks (3.80, 3.81, 63.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.31: * HB3 SER 63 + HB3 SER 63 OK 31 31 - 100 Peak 92 from c13no.peaks (4.43, 1.00, 21.44 ppm; 3.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 93 from c13no.peaks (4.18, 0.96, 21.39 ppm; 3.78 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 93 + QG2 VAL 84 far 1 48 3 - 4.5-18.8 HA CYS 56 + QG2 VAL 84 far 1 48 3 - 4.6-23.8 HA CYS 56 + QG2 VAL 284 far 1 48 3 - 4.8-62.6 HA ALA 92 + QG2 VAL 84 far 1 47 3 - 3.7-16.6 HA ALA 92 + QG2 VAL 284 far 1 47 3 - 4.9-57.6 HA GLU 93 + QG2 VAL 284 far 0 48 0 - 5.6-59.3 HA LEU 50 + QG2 VAL 84 far 0 27 0 - 8.1-27.6 Violated in 19 structures by 4.63 A. Peak 98 from c13no.peaks (4.42, 4.42, 62.46 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 99 from c13no.peaks (2.03, 4.42, 62.46 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 100 from c13no.peaks (4.18, 4.19, 62.42 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 101 from c13no.peaks (2.10, 4.19, 62.42 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 104 from c13no.peaks (2.01, 0.94, 21.21 ppm; 5.18 A): 1 out of 11 assignments used, quality = 0.69: HB2 GLU 85 + QG2 VAL 84 OK 69 72 100 96 2.2-5.4 4.0/906=78, 6.3=54, 7.2/555=35, 80/82=31 HB3 GLU 91 - QG2 VAL 84 far 4 59 8 - 4.4-16.8 HB3 GLU 90 - QG2 VAL 84 far 4 75 5 - 3.9-15.2 HB3 GLU 90 - QG2 VAL 284 far 2 75 3 - 3.9-63.0 HB2 GLU 85 - QG2 VAL 284 far 2 72 3 - 5.4-68.7 HB3 GLU 91 - QG2 VAL 284 far 1 59 3 - 5.4-60.0 HG3 ARG 78 - QG2 VAL 284 far 0 63 0 - 6.8-69.4 HG3 ARG 78 - QG2 VAL 84 far 0 63 0 - 9.0-13.0 HB3 PRO 37 - QG2 VAL 84 far 0 54 0 - 9.0-35.4 HB ILE 61 - QG2 VAL 284 far 0 72 0 - 9.7-48.2 HG2 PRO 37 - QG2 VAL 84 far 0 69 0 - 9.8-35.4 Violated in 7 structures by 0.04 A. Peak 106 from c13no.peaks (1.25, 4.33, 62.24 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 107 from c13no.peaks (4.24, 4.30, 62.28 ppm; 2.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 109 from c13no.peaks (0.95, 4.20, 62.37 ppm; 3.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 112 from c13no.peaks (4.18, 0.96, 20.97 ppm; 3.85 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 93 + QG2 VAL 84 far 2 79 3 - 4.5-18.8 HA CYS 56 + QG2 VAL 84 far 2 75 3 - 4.6-23.8 HA CYS 56 + QG2 VAL 284 far 2 75 3 - 4.8-62.6 HA ALA 92 + QG2 VAL 84 far 2 73 3 - 3.7-16.6 HA ALA 92 + QG2 VAL 284 far 2 73 3 - 4.9-57.6 HA GLU 93 + QG2 VAL 284 far 0 79 0 - 5.6-59.3 HA LEU 50 + QG2 VAL 84 far 0 49 0 - 8.1-27.6 Violated in 19 structures by 4.56 A. Peak 113 from c13no.peaks (4.28, 0.89, 20.90 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.99: * HA VAL 102 + QG1 VAL 102 OK 99 99 100 100 2.1-3.2 3.2=100 HA ALA 39 - QG1 VAL 102 far 2 73 3 - 4.8-61.9 HA GLU 40 - QG1 VAL 102 far 0 94 0 - 5.2-61.5 HA GLU 40 - QG1 VAL 302 far 0 94 0 - 5.8-19.8 HA PRO 43 - QG1 VAL 302 far 0 94 0 - 6.4-15.6 HA ALA 96 - QG1 VAL 302 far 0 65 0 - 6.8-50.2 HA ALA 96 - QG1 VAL 102 far 0 65 0 - 8.0-20.0 HA ALA 39 - QG1 VAL 302 far 0 73 0 - 9.0-19.0 HA LEU 82 - QG1 VAL 102 far 0 98 0 - 9.4-43.5 HA PRO 43 - QG1 VAL 102 far 0 94 0 - 9.9-59.2 Violated in 0 structures by 0.00 A. Peak 114 from c13no.peaks (1.89, 0.88, 20.90 ppm; 3.90 A): 1 out of 25 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 77 - QG1 VAL 102 far 4 90 5 - 5.0-38.8 HB2 ARG 78 - QG1 VAL 102 far 2 100 3 - 4.7-42.2 HB3 HIS 75 - QG1 VAL 302 far 2 100 3 - 5.3-35.2 HB3 LYS 77 - QG1 VAL 302 far 2 90 3 - 2.5-38.1 HB3 LYS 80 - QG1 VAL 102 far 0 75 0 - 5.9-40.2 HB3 LYS 73 - QG1 VAL 302 far 0 84 0 - 5.9-40.4 HB2 LYS 80 - QG1 VAL 102 far 0 75 0 - 5.9-40.3 HB2 ARG 78 - QG1 VAL 302 far 0 100 0 - 5.9-33.6 HB3 LYS 67 - QG1 VAL 302 far 0 100 0 - 6.1-31.1 HB3 ARG 71 - QG1 VAL 302 far 0 62 0 - 6.1-36.1 HB3 LEU 66 - QG1 VAL 302 far 0 67 0 - 6.3-27.1 HB3 LYS 73 - QG1 VAL 102 far 0 84 0 - 6.4-39.1 HB2 LYS 80 - QG1 VAL 302 far 0 75 0 - 6.6-37.0 HB2 GLU 40 - QG1 VAL 302 far 0 99 0 - 6.8-17.4 HB2 GLU 40 - QG1 VAL 102 far 0 99 0 - 6.9-62.6 HB3 ARG 94 - QG1 VAL 102 far 0 70 0 - 7.0-24.7 HB3 LYS 76 - QG1 VAL 302 far 0 98 0 - 7.0-35.2 HB3 LYS 80 - QG1 VAL 302 far 0 75 0 - 7.1-37.2 HG3 PRO 37 - QG1 VAL 102 far 0 75 0 - 8.0-58.1 HB3 ARG 71 - QG1 VAL 102 far 0 62 0 - 8.4-44.0 HB3 HIS 75 - QG1 VAL 102 far 0 100 0 - 8.6-43.0 HB3 ARG 94 - QG1 VAL 302 far 0 70 0 - 8.9-49.3 HB3 LYS 76 - QG1 VAL 102 far 0 98 0 - 9.2-40.8 HB3 LYS 67 - QG1 VAL 102 far 0 100 0 - 9.6-49.4 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (0.88, 0.88, 20.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QG1 VAL 102 + QG1 VAL 102 OK 98 98 - 100 Peak 117 from c13no.peaks (4.43, 4.45, 61.86 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 118 from c13no.peaks (4.38, 4.44, 61.93 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 119 from c13no.peaks (1.27, 4.41, 61.93 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 120 from c13no.peaks (1.23, 4.42, 61.89 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 121 from c13no.peaks (4.29, 4.38, 62.08 ppm; 2.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 122 from c13no.peaks (2.16, 4.26, 62.10 ppm; 3.53 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB VAL 84 - HA VAL 84 Peak 124 from c13no.peaks (1.82, 4.06, 61.98 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 125 from c13no.peaks (1.39, 4.06, 61.97 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 126 from c13no.peaks (1.16, 4.06, 61.99 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 127 from c13no.peaks (0.80, 4.06, 61.98 ppm; 3.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 132 from c13no.peaks (4.43, 0.96, 20.55 ppm; 3.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 133 from c13no.peaks (2.10, 0.96, 20.66 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 134 from c13no.peaks (0.95, 0.96, 20.62 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 142 from c13no.peaks (3.63, 4.51, 61.35 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 143 from c13no.peaks (2.39, 4.51, 61.36 ppm; 3.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13no.peaks (1.91, 4.51, 61.36 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 145 from c13no.peaks (2.03, 4.51, 61.34 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 146 from c13no.peaks (1.23, 1.22, 19.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 147 from c13no.peaks (3.92, 3.81, 61.03 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 63 + HA SER 63 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 SER 63 - HA SER 263 far 0 100 0 - 7.0-03.8 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.81, 3.81, 60.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HA SER 63 + HA SER 63 OK 96 96 - 100 Peak 152 from c13no.peaks (4.29, 1.44, 19.48 ppm; 2.94 A): 2 out of 16 assignments used, quality = 0.97: * HA ALA 39 + QB ALA 39 OK 87 87 100 100 2.1-2.1 2.1=100 HA GLU 40 + QB ALA 39 OK 77 91 100 85 3.6-4.3 280=41, 3.0/273=38, ~2315=19, 3.6/938=18...(8) HA GLU 40 - QB ALA 239 far 2 91 3 - 2.0-76.0 HA ALA 39 - QB ALA 239 far 2 87 3 - 4.1-78.7 HA VAL 102 - QB ALA 39 far 2 86 3 - 2.3-58.4 HA VAL 102 - QB ALA 55 far 0 74 0 - 5.3-44.6 HA PRO 43 - QB ALA 39 far 0 52 0 - 6.0-10.0 HA ALA 96 - QB ALA 55 far 0 71 0 - 6.0-34.1 HA PRO 43 - QB ALA 239 far 0 52 0 - 6.0-72.1 HA ALA 96 - QB ALA 255 far 0 71 0 - 6.4-45.0 HA ALA 96 - QB ALA 239 far 0 84 0 - 7.5-32.1 HA VAL 102 - QB ALA 239 far 0 86 0 - 7.6-17.4 HA LEU 82 - QB ALA 55 far 0 77 0 - 7.9-20.7 HA PRO 43 - QB ALA 255 far 0 43 0 - 8.9-55.7 HA LEU 82 - QB ALA 239 far 0 89 0 - 9.1-57.7 HA ALA 96 - QB ALA 39 far 0 84 0 - 9.5-50.5 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.36, 1.41, 19.55 ppm; 2.92 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 90 + QB ALA 39 far 0 54 0 - 6.3-45.8 HA ASN 65 + QB ALA 55 far 0 38 0 - 8.5-12.8 HA ASN 65 + QB ALA 255 far 0 38 0 - 8.7-63.4 HA GLU 90 + QB ALA 55 far 0 23 0 - 8.9-31.9 HA ASN 65 + QB ALA 39 far 0 81 0 - 9.3-22.3 HA GLU 90 + QB ALA 255 far 0 23 0 - 9.9-53.9 Violated in 20 structures by 7.07 A. Peak 160 from c13no.peaks (3.24, 4.22, 60.71 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.66: * HB3 CYS 56 + HA CYS 56 OK 66 66 100 100 2.4-3.0 3.0=100 HD3 ARG 71 - HA CYS 56 far 0 68 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.65, 4.22, 60.70 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.59: * HB2 CYS 56 + HA CYS 56 OK 59 59 100 100 2.4-2.9 3.0=100 HG3 MET 98 - HA CYS 56 far 2 66 3 - 5.0-51.5 HG3 MET 98 - HA CYS 256 far 0 66 0 - 6.7-67.7 Violated in 0 structures by 0.00 A. Peak 162 from c13no.peaks (1.46, 3.78, 60.49 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.88: * HG3 LYS 67 + HA LYS 67 OK 88 89 100 100 2.2-3.7 4.1=64, 1.8/1235=62, 2.9/714=51, 568/3.0=45...(19) QB ALA 92 - HA LYS 67 far 0 94 0 - 6.5-30.9 HG2 ARG 78 - HA LYS 67 far 0 55 0 - 6.7-14.1 HB2 LEU 79 - HA LYS 67 far 0 85 0 - 7.1-16.9 HG12 ILE 61 - HA LYS 267 far 0 57 0 - 7.6-97.9 QB ALA 96 - HA LYS 67 far 0 89 0 - 8.6-33.7 HG12 ILE 61 - HA LYS 67 far 0 57 0 - 9.3-13.4 HB2 LEU 79 - HA LYS 267 far 0 85 0 - 9.5-97.7 QB ALA 96 - HA LYS 267 far 0 89 0 - 9.6-42.7 HG2 ARG 78 - HA LYS 267 far 0 55 0 - 9.8-97.9 HG2 LYS 80 - HA LYS 67 far 0 93 0 - 9.8-19.9 Violated in 1 structures by 0.01 A. Peak 164 from c13no.peaks (1.46, 1.46, 19.15 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 92 + QB ALA 92 OK 100 100 - 100 QB ALA 96 + QB ALA 96 OK 76 76 - 100 QB ALA 55 + QB ALA 55 OK 31 31 - 100 Peak 166 from c13no.peaks (0.88, 0.88, 19.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 102 + QG2 VAL 102 OK 99 99 - 100 Peak 169 from c13no.peaks (1.68, 3.71, 60.31 ppm; 3.68 A): 2 out of 12 assignments used, quality = 0.90: * HG3 LYS 76 + HA LYS 76 OK 79 79 100 100 2.8-4.2 1.8/170=73, 4.1=70, 1922/3.0=44, 3.0/2683=43...(20) HD3 LYS 76 + HA LYS 76 OK 53 76 70 99 3.9-5.4 3.0/170=56, 1.8/2683=52, 5.0=40, ~2680=30...(20) HD3 LYS 67 - HA LYS 76 far 10 66 15 - 3.4-16.2 HD3 LYS 80 - HA LYS 76 far 7 47 15 - 4.3-10.2 HG2 ARG 71 - HA LYS 76 far 2 75 3 - 3.2-13.3 HD3 LYS 67 - HA LYS 276 far 0 66 0 - 5.5-97.0 HD3 LYS 76 - HA LYS 276 far 0 76 0 - 6.1-04.3 HG3 LYS 76 - HA LYS 276 far 0 79 0 - 7.0-03.1 HG3 LYS 73 - HA LYS 76 far 0 69 0 - 7.6-9.1 HB2 LEU 54 - HA LYS 76 far 0 72 0 - 7.7-18.9 HG2 ARG 71 - HA LYS 276 far 0 75 0 - 8.1-04.3 HG3 LYS 73 - HA LYS 276 far 0 69 0 - 8.9-07.3 Violated in 10 structures by 0.07 A. Peak 170 from c13no.peaks (1.50, 3.71, 60.29 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.75: * HG2 LYS 76 + HA LYS 76 OK 75 75 100 100 2.9-3.7 827=84, 612/3.0=50, 1.8/169=44, 3.0/2683=43...(18) HD2 LYS 80 - HA LYS 76 poor 8 40 20 - 4.1-9.0 HG2 LYS 76 - HA LYS 276 far 0 75 0 - 5.9-04.4 Violated in 3 structures by 0.02 A. Peak 171 from c13no.peaks (3.71, 3.71, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.49: * HA LYS 76 + HA LYS 76 OK 49 49 - 100 Peak 172 from c13no.peaks (4.18, 1.46, 19.05 ppm; 2.85 A): 2 out of 17 assignments used, quality = 0.91: * HA ALA 92 + QB ALA 92 OK 84 84 100 100 2.1-2.1 2.1=100 HA GLU 93 + QB ALA 92 OK 41 86 70 68 3.7-4.8 3.0/297=39, 4.9=19, 3.6/178=15, 6.3/49=9...(7) HA CYS 56 - QB ALA 55 poor 12 34 100 36 3.8-4.3 5.0=19, ~444=11, ~797=11 HA ALA 92 - QB ALA 96 far 7 73 10 - 2.1-10.4 HA GLU 93 - QB ALA 96 far 6 74 8 - 2.6-8.7 HA3 GLY 47 - QB ALA 296 far 0 82 0 - 6.0-32.1 HA3 GLY 47 - QB ALA 255 far 0 39 0 - 6.6-57.1 HA LEU 50 - QB ALA 96 far 0 45 0 - 7.1-40.5 HA GLU 93 - QB ALA 255 far 0 34 0 - 7.3-52.7 HA LEU 50 - QB ALA 92 far 0 53 0 - 7.6-38.0 HA LEU 50 - QB ALA 296 far 0 45 0 - 8.1-37.1 HA CYS 56 - QB ALA 96 far 0 74 0 - 8.2-38.5 HA ALA 92 - QB ALA 55 far 0 33 0 - 8.4-29.3 HA ALA 92 - QB ALA 255 far 0 33 0 - 8.4-51.9 HA3 GLY 47 - QB ALA 92 far 0 93 0 - 8.7-39.3 HA CYS 56 - QB ALA 92 far 0 86 0 - 8.9-31.4 HA GLU 93 - QB ALA 55 far 0 34 0 - 9.9-32.6 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (1.13, 1.03, 18.93 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 52 + QB ALA 95 far 0 43 0 - 9.7-35.1 HG3 ARG 52 + QB ALA 295 far 0 43 0 - 9.9-44.3 Violated in 20 structures by 17.97 A. Peak 175 from c13no.peaks (4.43, 4.45, 60.03 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 176 from c13no.peaks (2.10, 4.45, 60.00 ppm; 4.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 177 from c13no.peaks (0.99, 4.45, 59.99 ppm; 3.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 178 from c13no.peaks (0.96, 4.45, 59.99 ppm; 3.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 179 from c13no.peaks (4.43, 4.32, 59.99 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 180 from c13no.peaks (2.95, 4.25, 60.03 ppm; 4.16 A): 1 out of 12 assignments used, quality = 1.00: * HB3 HIS 69 + HA HIS 69 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 HIS 75 - HA HIS 69 far 13 90 15 - 2.0-9.9 HB2 CYS 53 - HA HIS 69 far 0 70 0 - 5.7-10.6 HD2 ARG 94 - HA HIS 69 far 0 91 0 - 5.9-41.0 HB3 HIS 69 - HA HIS 269 far 0 100 0 - 6.7-06.0 HE3 LYS 67 - HA HIS 69 far 0 65 0 - 6.9-11.6 HD2 ARG 52 - HA HIS 69 far 0 91 0 - 7.5-16.2 HB2 HIS 75 - HA HIS 269 far 0 90 0 - 7.7-03.6 HD2 ARG 58 - HA HIS 69 far 0 100 0 - 7.9-13.7 HE3 LYS 76 - HA HIS 69 far 0 91 0 - 8.2-14.6 HE3 LYS 67 - HA HIS 269 far 0 65 0 - 8.7-06.0 HB3 ASP 62 - HA HIS 269 far 0 80 0 - 9.7-02.8 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (2.55, 4.25, 60.05 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: * HB2 HIS 69 + HA HIS 69 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 HIS 69 - HA HIS 269 far 0 99 0 - 5.7-06.5 HB2 PHE 60 - HA HIS 69 far 0 97 0 - 7.8-10.7 HB2 PHE 60 - HA HIS 269 far 0 97 0 - 8.4-99.8 HB3 ASP 44 - HA HIS 269 far 0 100 0 - 9.8-92.9 HG2 GLU 91 - HA HIS 69 far 0 100 0 - 9.8-35.5 Violated in 0 structures by 0.00 A. Peak 182 from c13no.peaks (4.25, 4.25, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 69 + HA HIS 69 OK 100 100 - 100 Peak 183 from c13no.peaks (4.11, 4.11, 59.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 75 + HA HIS 75 OK 100 100 - 100 Peak 184 from c13no.peaks (2.98, 4.11, 59.98 ppm; 3.99 A): 1 out of 10 assignments used, quality = 0.98: * HB2 HIS 75 + HA HIS 75 OK 98 98 100 100 2.2-3.0 3.0=100 HE3 LYS 76 - HA HIS 275 far 2 98 3 - 4.6-02.8 HB3 HIS 69 - HA HIS 75 far 0 80 0 - 5.7-12.2 HE3 LYS 67 - HA HIS 275 far 0 100 0 - 6.1-98.9 HE3 LYS 76 - HA HIS 75 far 0 98 0 - 6.1-8.4 HB2 HIS 75 - HA HIS 275 far 0 98 0 - 6.3-05.3 HE3 LYS 67 - HA HIS 75 far 0 100 0 - 6.8-14.5 HG SER 63 - HA HIS 75 far 0 98 0 - 6.8-18.6 HE3 LYS 80 - HA HIS 75 far 0 97 0 - 8.9-13.8 HE3 LYS 80 - HA HIS 275 far 0 97 0 - 9.6-99.1 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (3.95, 1.04, 18.28 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.87: * HA ILE 61 + QG2 ILE 61 OK 83 83 100 100 2.1-3.2 3.2=100 HA ILE 61 + QG2 ILE 261 OK 21 83 38 67 1.9-70.0 9=17, 8/2.1=12, 3.0/453=11, 3.0/558=10...(16) HA2 GLY 49 - QG2 ILE 261 far 0 85 0 - 4.8-70.0 HA2 GLY 49 - QG2 ILE 61 far 0 85 0 - 4.9-9.4 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (1.99, 1.03, 18.25 ppm; 2.96 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 61 + QG2 ILE 261 OK 20 100 35 59 2.0-70.1 558=15, 3.0/9=9, 8/3.2=8, 4.0/453=7...(14) HG3 PRO 46 - QG2 ILE 61 poor 16 80 20 - 3.6-10.1 HB3 PRO 37 - QG2 ILE 61 far 2 96 3 - 2.7-17.7 HG3 PRO 46 - QG2 ILE 261 far 2 80 3 - 1.8-69.7 HB3 GLU 40 - QG2 ILE 61 far 0 100 0 - 5.0-16.5 HG3 PRO 43 - QG2 ILE 61 far 0 59 0 - 6.3-15.2 HB3 GLU 90 - QG2 ILE 261 far 0 62 0 - 8.4-43.8 HB3 GLU 40 - QG2 ILE 261 far 0 100 0 - 9.1-72.0 Violated in 0 structures by 0.00 A. Peak 193 from c13no.peaks (1.49, 1.03, 18.28 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=100 HG12 ILE 61 + QG2 ILE 261 OK 26 100 35 74 2.2-70.1 2.1/329=15, 3.0/558=14, 4.1/9=13, 4.5/453=11...(18) HG3 LYS 67 - QG2 ILE 261 far 2 93 3 - 4.6-68.1 HG3 LYS 67 - QG2 ILE 61 far 0 93 0 - 6.6-11.0 QB ALA 96 - QG2 ILE 61 far 0 93 0 - 7.0-37.0 QB ALA 96 - QG2 ILE 261 far 0 93 0 - 7.2-13.9 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (1.33, 1.03, 18.27 ppm; 3.56 A): 1 out of 12 assignments used, quality = 0.99: * HG13 ILE 61 + QG2 ILE 61 OK 99 99 100 100 1.9-2.6 3.2=100 HG13 ILE 61 - QG2 ILE 261 poor 20 99 20 - 2.6-69.4 HB3 LEU 50 - QG2 ILE 61 far 11 91 13 - 3.2-10.2 HB3 ARG 58 - QG2 ILE 261 far 2 100 3 - 5.0-65.4 HB3 LEU 50 - QG2 ILE 261 far 2 91 3 - 4.2-68.7 HG3 ARG 58 - QG2 ILE 261 far 0 60 0 - 5.2-67.3 HG LEU 45 - QG2 ILE 261 far 0 84 0 - 6.3-69.6 HG LEU 45 - QG2 ILE 61 far 0 84 0 - 6.3-11.1 HG3 ARG 58 - QG2 ILE 61 far 0 60 0 - 6.7-10.3 HB3 ARG 58 - QG2 ILE 61 far 0 100 0 - 7.6-9.6 HG LEU 79 - QG2 ILE 261 far 0 70 0 - 8.7-55.9 HG2 ARG 94 - QG2 ILE 261 far 0 99 0 - 8.9-39.6 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.03, 1.03, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 61 + QG2 ILE 61 OK 100 100 - 100 Peak 196 from c13no.peaks (0.94, 1.03, 18.30 ppm; 2.52 A): 1 out of 11 assignments used, quality = 0.81: * QD1 ILE 61 + QG2 ILE 61 OK 81 100 100 81 1.8-3.2 3.1=53, 325/3.2=22, 2158/1573=14, 2164/1575=12...(9) QD1 LEU 50 - QG2 ILE 61 far 7 99 8 - 2.0-9.0 QD1 ILE 61 - QG2 ILE 261 far 5 100 5 - 1.8-41.8 HG LEU 66 - QG2 ILE 261 far 2 99 3 - 2.0-63.9 QD1 LEU 50 - QG2 ILE 261 far 0 99 0 - 4.2-42.4 HB2 ARG 58 - QG2 ILE 261 far 0 75 0 - 4.6-65.3 QD2 LEU 82 - QG2 ILE 261 far 0 55 0 - 5.6-28.6 HG LEU 66 - QG2 ILE 61 far 0 99 0 - 6.1-8.6 QG2 VAL 84 - QG2 ILE 261 far 0 93 0 - 6.7-24.3 HB2 ARG 58 - QG2 ILE 61 far 0 75 0 - 7.8-9.6 QG2 VAL 84 - QG2 ILE 61 far 0 93 0 - 8.9-24.0 Violated in 9 structures by 0.27 A. Peak 197 from c13no.peaks (3.98, 4.40, 59.33 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * HB3 SER 83 + HA SER 83 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 SER 83 - HA SER 283 far 0 99 0 - 6.6-02.0 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (4.28, 4.29, 59.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 102 + HA VAL 102 OK 100 100 - 100 Peak 199 from c13no.peaks (1.89, 4.29, 59.28 ppm; 4.70 A): 1 out of 22 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 78 - HA VAL 302 far 5 100 5 - 5.1-62.1 HB2 ARG 78 - HA VAL 102 far 2 100 3 - 5.2-48.0 HB3 HIS 75 - HA VAL 302 far 2 100 3 - 5.4-64.1 HB3 LYS 77 - HA VAL 302 far 2 88 3 - 4.2-67.5 HB3 LYS 67 - HA VAL 302 far 0 100 0 - 6.9-59.2 HB3 LYS 77 - HA VAL 102 far 0 88 0 - 6.9-46.2 HB3 ARG 71 - HA VAL 102 far 0 65 0 - 7.1-54.3 HB2 GLU 40 - HA VAL 102 far 0 99 0 - 7.3-72.5 HB2 LYS 80 - HA VAL 302 far 0 73 0 - 7.5-66.1 HB3 LYS 80 - HA VAL 302 far 0 73 0 - 7.8-66.3 HB2 GLU 40 - HA VAL 302 far 0 99 0 - 8.0-41.8 HG3 PRO 37 - HA VAL 102 far 0 73 0 - 8.3-67.9 HB3 LYS 67 - HA VAL 102 far 0 100 0 - 8.4-56.6 HB3 LYS 73 - HA VAL 302 far 0 82 0 - 8.5-70.3 HB3 LEU 66 - HA VAL 302 far 0 71 0 - 8.7-54.5 HB3 LYS 73 - HA VAL 102 far 0 82 0 - 8.9-48.9 HB3 LYS 76 - HA VAL 302 far 0 98 0 - 9.1-64.0 HB2 LYS 80 - HA VAL 102 far 0 73 0 - 9.2-46.5 HB3 LYS 80 - HA VAL 102 far 0 73 0 - 9.4-45.8 HB3 HIS 75 - HA VAL 102 far 0 100 0 - 9.5-51.0 HB3 ARG 71 - HA VAL 302 far 0 65 0 - 9.5-65.2 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (0.88, 4.29, 59.28 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 102 + HA VAL 102 OK 100 100 100 100 2.2-3.2 3.2=100 QG1 VAL 102 + HA VAL 102 OK 98 98 100 100 2.1-3.2 3.2=100 QD2 LEU 54 - HA VAL 102 far 0 99 0 - 7.3-45.9 QD2 LEU 82 - HA VAL 102 far 0 78 0 - 8.7-43.5 QD2 LEU 82 - HA VAL 302 far 0 78 0 - 9.0-33.3 QG2 VAL 102 - HA VAL 302 far 0 100 0 - 9.4-55.2 HB2 LEU 45 - HA VAL 302 far 0 100 0 - 9.9-44.6 Violated in 0 structures by 0.00 A. Peak 203 from c13no.peaks (2.98, 4.03, 59.52 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.54: HE3 LYS 76 + HA LYS 77 OK 54 59 100 93 2.0-5.2 2261/3.0=58, 2262/4.1=45, 3.0/2682=30, 7.3/2312=17...(9) HE3 LYS 80 - HA LYS 77 poor 14 75 55 35 2.2-7.6 7.1/547=15, 3.0/2691=9, 4.9/639=9, 4.9/2577=6 HE3 LYS 67 - HA LYS 77 far 0 73 0 - 6.5-20.2 HB2 HIS 75 - HA LYS 77 far 0 60 0 - 7.3-8.5 HE3 LYS 67 - HA LYS 277 far 0 73 0 - 8.3-94.4 HG SER 63 - HA LYS 77 far 0 60 0 - 8.5-23.6 HD2 ARG 94 - HA LYS 77 far 0 59 0 - 8.7-32.5 Violated in 10 structures by 0.17 A. Peak 209 from c13no.peaks (3.94, 4.55, 59.00 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 211 from c13no.peaks (4.05, 0.80, 17.56 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 212 from c13no.peaks (1.82, 0.80, 17.55 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 213 from c13no.peaks (1.39, 0.80, 17.57 ppm; 4.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 214 from c13no.peaks (1.16, 0.80, 17.55 ppm; 3.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 215 from c13no.peaks (0.80, 0.80, 17.56 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 216 from c13no.peaks (2.99, 4.13, 58.69 ppm; 5.43 A): 1 out of 9 assignments used, quality = 0.84: * HE3 LYS 80 + HA LYS 80 OK 84 84 100 100 3.3-5.4 3.0/729=93, 6.0=76, ~543=54, ~2338=43...(13) HE3 LYS 76 - HA LYS 80 poor 13 60 23 - 4.7-10.5 HE3 LYS 67 - HA LYS 80 far 2 80 3 - 6.0-24.6 HD2 ARG 94 - HA LYS 280 far 0 60 0 - 8.3-86.4 HE3 LYS 80 - HA LYS 280 far 0 84 0 - 8.9-00.4 HD2 ARG 94 - HA LYS 80 far 0 60 0 - 9.0-30.1 HE3 LYS 67 - HA LYS 280 far 0 80 0 - 9.1-91.2 HG SER 63 - HA LYS 80 far 0 62 0 - 9.3-25.2 HB2 HIS 75 - HA LYS 280 far 0 62 0 - 9.7-99.5 Violated in 2 structures by 0.00 A. Peak 218 from c13no.peaks (1.70, 4.13, 58.61 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.62: * HD3 LYS 80 + HA LYS 80 OK 62 62 100 100 2.4-4.1 729=96, 2338/3.0=41, ~543=39, 3.0/216=35...(16) HG3 LYS 76 - HA LYS 80 far 3 53 5 - 4.9-10.8 HD3 LYS 76 - HA LYS 80 far 2 63 3 - 4.6-12.4 HD3 LYS 77 - HA LYS 80 far 0 48 0 - 5.7-9.7 HD3 LYS 67 - HA LYS 80 far 0 67 0 - 7.2-22.9 HG3 ARG 94 - HA LYS 280 far 0 50 0 - 8.7-88.0 HG2 ARG 71 - HA LYS 80 far 0 64 0 - 8.9-19.9 HD3 LYS 80 - HA LYS 280 far 0 62 0 - 9.2-02.3 HB2 LEU 54 - HA LYS 80 far 0 35 0 - 9.4-24.9 Violated in 4 structures by 0.02 A. Peak 219 from c13no.peaks (1.54, 4.13, 58.65 ppm; 4.17 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 58 + HA LYS 280 far 0 64 0 - 9.8-92.9 Reference assignment not found: HG2 LYS 80 - HA LYS 80 Violated in 20 structures by 106.65 A. Peak 221 from c13no.peaks (2.11, 2.34, 17.61 ppm; 4.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 224 from c13no.peaks (2.10, 2.11, 58.65 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 228 from c13no.peaks (2.93, 4.99, 58.47 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.90: * HB2 CYS 53 + HA CYS 53 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 HIS 69 - HA CYS 53 poor 5 55 40 25 3.4-8.4 2236/3.0=17, 2481/2643=9 HD2 ARG 58 - HA CYS 53 far 0 71 0 - 7.3-10.2 HB2 TYR 59 - HA CYS 53 far 0 55 0 - 7.7-10.4 HB3 ASP 62 - HA CYS 53 far 0 90 0 - 8.0-13.3 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (2.77, 4.99, 58.47 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.88: * HB3 CYS 53 + HA CYS 53 OK 88 88 100 100 2.2-2.6 3.0=100 HG3 GLU 93 - HA CYS 253 far 0 67 0 - 6.9-81.5 HB2 ASP 74 - HA CYS 53 far 0 80 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 230 from c13no.peaks (3.06, 4.58, 58.35 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.40: * HB2 TYR 101 + HA TYR 101 OK 40 40 100 100 2.5-3.0 3.0=100 HB3 PHE 41 - HA TYR 301 far 0 41 0 - 7.6-45.9 HE3 LYS 73 - HA TYR 101 far 0 40 0 - 7.9-48.2 HB2 TYR 101 - HA TYR 301 far 0 40 0 - 8.3-89.6 HB3 PHE 41 - HA TYR 101 far 0 41 0 - 8.3-66.9 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.85, 4.49, 58.41 ppm; 2.87 A): 1 out of 12 assignments used, quality = 0.82: * HB2 SER 100 + HA SER 100 OK 82 90 100 91 2.2-2.9 3.0=85, 83/81=27, 362/2.9=17 HD2 PRO 37 - HA SER 100 far 2 85 3 - 2.5-61.2 HD3 PRO 37 - HA SER 100 far 2 85 3 - 2.9-61.0 HD2 PRO 37 - HA SER 300 far 0 85 0 - 4.9-44.7 HB3 SER 88 - HA SER 100 far 0 49 0 - 5.5-30.6 HD3 PRO 37 - HA SER 300 far 0 85 0 - 5.8-43.4 HD2 PRO 43 - HA SER 300 far 0 87 0 - 6.3-48.2 HD2 PRO 43 - HA SER 100 far 0 87 0 - 7.3-64.9 HB2 SER 100 - HA SER 300 far 0 90 0 - 7.6-89.0 HA3 GLY 48 - HA SER 100 far 0 63 0 - 8.7-58.4 HA LEU 79 - HA SER 300 far 0 71 0 - 9.1-66.2 HA THR 64 - HA SER 100 far 0 90 0 - 9.6-53.4 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (4.43, 4.46, 58.37 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA PHE 41 - HA PHE 41 Peak 234 from c13no.peaks (2.30, 4.17, 58.20 ppm; 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 93 + HA GLU 93 OK 100 100 100 100 2.1-3.5 1536=100, 570/3.0=46, 1841/3.0=25, ~295=16...(9) HG3 GLU 85 - HA GLN 81 far 7 56 13 - 2.4-14.3 HG3 GLU 85 - HA GLU 91 far 4 40 10 - 2.0-18.2 HG2 GLU 93 - HA GLU 91 far 2 48 5 - 4.3-9.5 HG3 GLU 85 - HA GLU 93 far 2 91 3 - 4.5-19.6 HG2 GLU 93 - HA GLN 81 far 2 66 3 - 3.7-25.9 HB2 PRO 37 - HA GLU 91 far 0 41 0 - 5.3-55.6 HG3 GLU 85 - HA GLN 281 far 0 56 0 - 5.5-02.4 HG3 GLU 85 - HA GLU 291 far 0 40 0 - 5.9-91.6 HG3 GLU 85 - HA GLU 293 far 0 91 0 - 6.1-95.2 HB2 PRO 37 - HA GLU 293 far 0 93 0 - 7.1-65.5 HG2 GLU 93 - HA GLN 281 far 0 66 0 - 7.4-92.7 HB2 PRO 37 - HA GLN 81 far 0 57 0 - 9.2-46.6 Violated in 4 structures by 0.01 A. Peak 235 from c13no.peaks (3.98, 4.47, 58.20 ppm; 3.23 A): 0 out of 8 assignments used, quality = 0.00: HA2 GLY 49 + HA PHE 241 far 1 59 3 - 2.4-05.4 HA2 GLY 49 + HA PHE 41 far 1 59 3 - 4.1-18.6 HA3 GLY 97 + HA PHE 41 far 0 34 0 - 6.0-54.8 HA ILE 61 + HA PHE 41 far 0 61 0 - 6.3-15.2 HB3 SER 83 + HA SER 288 far 0 70 0 - 6.9-92.3 HB3 SER 83 + HA SER 88 far 0 70 0 - 6.9-16.8 HA ILE 61 + HA PHE 241 far 0 61 0 - 7.9-05.4 HA3 GLY 97 + HA SER 88 far 0 36 0 - 9.6-21.4 Violated in 19 structures by 3.55 A. Peak 237 from c13no.peaks (2.56, 4.15, 58.03 ppm; 4.11 A): 2 out of 17 assignments used, quality = 1.00: * HG3 GLN 81 + HA GLN 81 OK 99 99 100 100 2.1-3.8 3.9=100 HG2 GLU 91 + HA GLU 91 OK 96 96 100 100 2.0-3.7 3.9=100 HB2 HIS 69 - HA LEU 54 far 2 87 3 - 5.4-12.6 HB2 PHE 60 - HA LEU 54 far 2 86 3 - 5.2-12.2 HB3 TYR 59 - HA LEU 54 far 2 83 3 - 5.2-11.3 HG2 GLU 91 - HA GLU 93 far 2 77 3 - 5.4-10.1 HG3 GLN 81 - HA GLU 93 far 2 76 3 - 4.3-29.2 HG2 GLU 91 - HA GLN 81 far 0 100 0 - 6.5-24.6 HG3 GLN 81 - HA GLU 91 far 0 95 0 - 6.9-28.4 HG3 GLN 81 - HA GLN 281 far 0 99 0 - 7.1-08.7 HG2 GLU 91 - HA GLN 281 far 0 100 0 - 7.2-91.7 HB3 ASP 44 - HA LEU 54 far 0 86 0 - 8.0-28.2 HG3 GLN 81 - HA GLU 293 far 0 76 0 - 8.5-91.7 HG2 GLU 91 - HA GLU 291 far 0 96 0 - 8.5-04.1 HB3 ASP 44 - HA GLU 293 far 0 76 0 - 8.7-71.6 HB3 TYR 59 - HA GLU 91 far 0 93 0 - 8.9-41.6 HB3 ASP 44 - HA GLU 291 far 0 96 0 - 8.9-72.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (2.04, 4.17, 58.02 ppm; 2.79 A): 2 out of 27 assignments used, quality = 0.86: * HB3 GLU 93 + HA GLU 93 OK 65 68 100 96 2.3-3.0 3.0=81, 295/3.0=36, 3.0/1536=36, 173/3.6=26...(10) HB3 GLU 91 + HA GLU 91 OK 59 66 100 89 2.5-3.0 3.0=81, 51/3.6=27, 939/3.0=17, 683/5.4=4 HB2 GLU 85 - HA GLU 91 far 7 59 13 - 2.0-16.4 HB3 GLU 91 - HA GLU 93 far 2 88 3 - 3.8-8.3 HB2 GLU 85 - HA GLN 81 far 2 71 3 - 3.5-14.4 HB2 GLU 85 - HA GLU 291 far 1 59 3 - 3.6-93.4 HB3 GLU 90 - HA GLU 93 far 0 76 0 - 4.3-11.7 HB3 GLU 93 - HA GLU 91 far 0 49 0 - 4.7-9.1 HB3 GLU 91 - HA GLN 81 far 0 79 0 - 4.9-25.7 HB3 GLU 90 - HA GLU 91 far 0 56 0 - 5.0-5.9 HG2 PRO 37 - HA GLU 91 far 0 61 0 - 5.0-58.5 HB3 GLU 93 - HA GLN 281 far 0 60 0 - 5.3-91.0 HB2 GLU 85 - HA GLN 281 far 0 71 0 - 5.6-03.8 HB3 GLU 93 - HA GLN 81 far 0 60 0 - 5.9-28.6 HB2 GLU 85 - HA GLU 93 far 0 79 0 - 6.3-20.6 HG3 ARG 78 - HA GLU 93 far 0 86 0 - 6.9-33.6 HB2 GLU 85 - HA GLU 293 far 0 79 0 - 7.0-92.9 HB3 GLU 90 - HA GLN 81 far 0 68 0 - 7.6-25.4 HG3 PRO 43 - HA GLU 293 far 0 78 0 - 7.8-66.7 HG2 PRO 37 - HA GLU 293 far 0 82 0 - 8.0-63.4 HB3 GLU 90 - HA GLN 281 far 0 68 0 - 8.0-96.9 HG3 ARG 78 - HA GLN 81 far 0 77 0 - 8.1-9.6 HB3 PRO 43 - HA GLU 293 far 0 84 0 - 8.7-68.0 HB3 GLU 91 - HA GLN 281 far 0 79 0 - 9.0-93.2 HG3 PRO 46 - HA GLU 291 far 0 69 0 - 9.3-74.0 HG2 PRO 37 - HA GLU 93 far 0 82 0 - 9.8-56.6 HB3 GLU 90 - HA GLU 291 far 0 56 0 - 10.0-98.6 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 2 out of 26 assignments used, quality = 0.89: * QD2 LEU 54 + HA LEU 54 OK 85 86 100 99 1.9-3.6 2517=74, 907/3.0=52, 2.1/1354=50, 2.1/755=38...(9) QD2 LEU 82 + HA GLN 81 OK 30 80 50 75 3.9-5.6 2528=31, 535/3.6=29, 1361/5.4=19, ~516=18...(8) QD2 LEU 54 - HA GLU 91 far 0 98 0 - 4.7-31.6 QD2 LEU 82 - HA GLN 281 far 0 80 0 - 4.9-72.3 QD2 LEU 82 - HA GLU 91 far 0 78 0 - 5.0-23.1 QG2 VAL 102 - HA LEU 54 far 0 87 0 - 5.8-47.5 QG1 VAL 102 - HA GLU 93 far 0 64 0 - 5.8-26.1 QG2 VAL 102 - HA GLU 91 far 0 98 0 - 6.0-28.5 QD2 LEU 82 - HA GLU 93 far 0 47 0 - 6.0-23.9 QG1 VAL 102 - HA GLN 81 far 0 98 0 - 6.4-40.4 QG2 VAL 102 - HA GLU 93 far 0 66 0 - 6.5-27.2 QD2 LEU 82 - HA GLU 293 far 0 47 0 - 6.6-56.3 QG2 VAL 102 - HA GLN 81 far 0 99 0 - 6.7-39.7 QG1 VAL 102 - HA LEU 54 far 0 85 0 - 7.1-46.1 QG2 VAL 102 - HA GLU 293 far 0 66 0 - 7.1-46.9 QD2 LEU 82 - HA GLU 291 far 0 78 0 - 7.2-58.3 QD2 LEU 54 - HA GLU 293 far 0 65 0 - 7.3-50.8 QG1 VAL 102 - HA GLU 91 far 0 97 0 - 7.4-27.7 QD2 LEU 82 - HA LEU 54 far 0 65 0 - 7.8-21.0 QD2 LEU 54 - HA GLN 81 far 0 99 0 - 8.1-22.9 QD2 LEU 54 - HA GLU 93 far 0 65 0 - 8.4-34.0 HB2 LEU 45 - HA LEU 54 far 0 86 0 - 8.5-23.5 QG2 VAL 102 - HA GLN 281 far 0 99 0 - 8.7-36.1 QG1 VAL 102 - HA GLN 281 far 0 98 0 - 8.8-35.2 QG1 VAL 102 - HA GLU 293 far 0 64 0 - 9.2-47.8 QG2 VAL 102 - HA GLU 291 far 0 98 0 - 9.8-47.6 Violated in 4 structures by 0.03 A. Peak 241 from c13no.peaks (0.94, 2.85, 58.00 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.96: * HG LEU 66 + HA LEU 66 OK 96 96 100 100 2.5-3.7 3.7=100 QD1 ILE 61 - HA LEU 266 far 5 96 5 - 4.4-65.6 QD1 ILE 61 - HA LEU 66 far 2 96 3 - 4.6-9.2 HB2 ARG 58 - HA LEU 66 far 0 62 0 - 6.1-9.1 QD1 LEU 50 - HA LEU 66 far 0 96 0 - 7.6-11.2 QG2 VAL 84 - HA LEU 266 far 0 82 0 - 8.1-56.6 QD2 LEU 82 - HA LEU 266 far 0 57 0 - 8.3-62.4 QD1 LEU 50 - HA LEU 266 far 0 96 0 - 9.3-63.6 QD2 LEU 82 - HA LEU 66 far 0 57 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 2.85, 58.00 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: * QD1 LEU 66 + HA LEU 66 OK 96 96 100 100 1.6-2.2 1163=100, 722/3.0=41, 1910/1653=33, 1525/3.6=29...(13) QD1 LEU 66 - HA LEU 266 far 0 96 0 - 7.8-70.9 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (2.85, 2.85, 58.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA LEU 66 + HA LEU 66 OK 91 91 - 100 Peak 244 from c13no.peaks (3.88, 1.40, 16.61 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.78: * HA ALA 57 + QB ALA 57 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 SER 88 - QB ALA 57 far 0 90 0 - 6.0-31.1 HB3 SER 88 - QB ALA 257 far 0 90 0 - 7.1-53.4 HA LEU 79 - QB ALA 57 far 0 82 0 - 8.4-19.4 HA THR 64 - QB ALA 257 far 0 51 0 - 10.0-69.6 Violated in 0 structures by 0.00 A. Peak 245 from c13no.peaks (1.40, 1.40, 16.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QB ALA 57 + QB ALA 57 OK 91 91 - 100 Peak 246 from c13no.peaks (2.93, 4.72, 57.63 ppm; 3.77 A): 2 out of 7 assignments used, quality = 0.94: HD2 ARG 58 + HA TYR 59 OK 80 84 98 98 3.9-4.9 1773/2.9=67, 88/3.7=55, 2151/3.0=32, ~817=21...(15) * HB2 TYR 59 + HA TYR 59 OK 68 68 100 100 2.2-2.7 2.9=100 HB2 CYS 53 - HA TYR 59 poor 12 98 23 56 4.6-7.8 2243/5.8=22, 7.0/746=15, 152/8.3=10, 2234/2641=9...(8) HB3 ASP 62 - HA TYR 259 far 0 99 0 - 5.9-03.1 HB3 HIS 69 - HA TYR 59 far 0 68 0 - 7.6-10.3 HB3 ASP 62 - HA TYR 59 far 0 99 0 - 8.5-11.1 HB2 TYR 59 - HA TYR 259 far 0 68 0 - 8.8-03.9 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (2.90, 4.40, 57.69 ppm; 3.47 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 ASP 74 - HA ASP 74 Peak 248 from c13no.peaks (2.74, 4.40, 57.68 ppm; 3.72 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 ASP 74 - HA ASP 74 Peak 249 from c13no.peaks (3.20, 4.22, 57.59 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD3 ARG 94 - HA ARG 94 Peak 250 from c13no.peaks (4.03, 4.20, 57.63 ppm; 3.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 251 from c13no.peaks (1.86, 4.22, 57.65 ppm; 3.26 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 ARG 94 - HA ARG 94 Peak 252 from c13no.peaks (1.72, 4.21, 57.64 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG3 ARG 94 - HA ARG 94 Peak 253 from c13no.peaks (3.87, 3.87, 57.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HA LEU 79 + HA LEU 79 OK 94 94 - 100 Peak 254 from c13no.peaks (1.60, 3.87, 57.67 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.95: * HB3 LEU 79 + HA LEU 79 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 LEU 82 + HA LEU 79 OK 37 89 43 98 3.7-6.0 1.8/1679=55, 3.1/2175=53, 1678=52, 3.0/2174=51...(8) HB3 LEU 79 - HA LEU 279 far 0 92 0 - 5.6-05.8 HD2 LYS 76 - HA LEU 79 far 0 60 0 - 6.3-9.9 HD2 LYS 76 - HA LEU 279 far 0 60 0 - 6.4-05.2 HG2 LYS 67 - HA LEU 79 far 0 48 0 - 6.8-20.4 HB2 LEU 82 - HA LEU 279 far 0 89 0 - 8.7-08.1 HG2 LYS 67 - HA LEU 279 far 0 48 0 - 9.3-95.4 Violated in 0 structures by 0.00 A. Peak 255 from c13no.peaks (1.45, 3.87, 57.68 ppm; 3.79 A): 1 out of 17 assignments used, quality = 0.91: * HB2 LEU 79 + HA LEU 79 OK 91 91 100 100 2.2-2.6 3.0=100 HG2 ARG 78 - HA LEU 79 far 12 81 15 - 4.6-6.6 QB ALA 55 - HA LEU 79 far 6 74 8 - 4.5-15.6 HG2 LYS 80 - HA LEU 279 far 2 70 3 - 3.7-02.5 HG3 LYS 80 - HA LEU 279 far 1 59 3 - 4.0-01.0 HG2 ARG 78 - HA LEU 279 far 0 81 0 - 5.4-07.7 HG3 LYS 80 - HA LEU 79 far 0 59 0 - 6.6-7.8 HB2 LEU 79 - HA LEU 279 far 0 91 0 - 6.6-05.3 HG2 LYS 80 - HA LEU 79 far 0 70 0 - 6.8-7.8 QB ALA 92 - HA LEU 79 far 0 84 0 - 7.0-24.0 HG2 LYS 77 - HA LEU 79 far 0 64 0 - 7.0-9.7 QB ALA 96 - HA LEU 79 far 0 59 0 - 7.8-27.9 HG3 LYS 67 - HA LEU 279 far 0 59 0 - 8.0-96.6 HG2 LYS 77 - HA LEU 279 far 0 64 0 - 8.2-05.8 HG3 LYS 67 - HA LEU 79 far 0 59 0 - 8.3-19.4 QB ALA 96 - HA LEU 279 far 0 59 0 - 8.4-48.0 QB ALA 92 - HA LEU 279 far 0 84 0 - 9.1-53.4 Violated in 0 structures by 0.00 A. Peak 256 from c13no.peaks (1.35, 3.87, 57.69 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.91: * HG LEU 79 + HA LEU 79 OK 91 91 100 100 2.8-3.7 3.7=100 HG LEU 79 - HA LEU 279 far 0 91 0 - 7.7-05.6 HG2 ARG 94 - HA LEU 79 far 0 71 0 - 9.1-30.7 HG3 ARG 58 - HA LEU 279 far 0 90 0 - 9.1-93.3 HG2 ARG 94 - HA LEU 279 far 0 71 0 - 9.6-85.8 Violated in 0 structures by 0.00 A. Peak 257 from c13no.peaks (0.74, 3.87, 57.68 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.92: * QD2 LEU 79 + HA LEU 79 OK 92 92 100 100 3.5-4.1 4.0=100 QD2 LEU 79 - HA LEU 279 far 0 92 0 - 6.8-69.3 QD2 LEU 66 - HA LEU 79 far 0 76 0 - 8.2-16.1 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (0.63, 3.87, 57.69 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.89: * QD1 LEU 79 + HA LEU 79 OK 89 89 100 100 2.0-3.6 939=100, 1337/3.0=60, 586/3.0=49, ~585=32...(13) QD1 LEU 79 - HA LEU 279 far 0 89 0 - 7.7-70.8 Violated in 1 structures by 0.00 A. Peak 260 from c13no.peaks (2.56, 4.74, 57.37 ppm; 4.04 A): 2 out of 7 assignments used, quality = 0.54: * HB3 TYR 59 + HA TYR 59 OK 35 35 100 100 2.4-3.0 2.9=100 HB2 PHE 60 + HA TYR 59 OK 30 35 98 89 4.1-5.2 5.7=35, 304/3.6=29, 2.5/104=24, 1.8/1697=19...(12) HB3 ASP 44 - HA TYR 59 far 1 32 3 - 5.3-20.2 HB2 HIS 69 - HA TYR 59 far 0 34 0 - 7.1-10.4 HB3 TYR 59 - HA TYR 259 far 0 35 0 - 8.1-04.5 HB3 ASP 44 - HA TYR 259 far 0 32 0 - 8.5-98.8 HB2 PHE 60 - HA TYR 259 far 0 35 0 - 9.8-06.1 Violated in 0 structures by 0.00 A. Peak 262 from c13no.peaks (4.22, 4.23, 57.38 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HA ARG 94 + HA ARG 94 OK 89 89 - 100 HA GLN 89 + HA GLN 89 OK 88 88 - 100 Peak 263 from c13no.peaks (2.39, 4.24, 57.44 ppm; 3.58 A): 2 out of 10 assignments used, quality = 0.97: * HG3 GLN 89 + HA GLN 89 OK 84 86 100 98 2.1-3.6 4.0=72, 1.8/2563=33, 5.2/2340=29, 2565/3.0=28...(12) HG2 GLN 89 + HA GLN 89 OK 84 86 100 98 2.1-3.8 4.0=72, 1.8/2563=33, 5.2/2340=29, 2565/3.0=28...(12) HG2 GLN 89 - HA ARG 94 far 3 63 5 - 4.7-14.7 HG2 GLN 81 - HA GLN 89 far 2 85 3 - 4.4-25.3 HG2 GLN 89 - HA GLN 289 far 0 86 0 - 5.3-04.8 HG3 GLN 89 - HA ARG 94 far 0 63 0 - 5.4-14.5 HG3 GLN 89 - HA GLN 289 far 0 86 0 - 6.4-04.3 HG2 GLN 81 - HA GLN 289 far 0 85 0 - 7.0-95.1 HG2 GLN 81 - HA ARG 94 far 0 62 0 - 7.7-33.3 HG2 GLN 81 - HA ARG 294 far 0 62 0 - 8.3-89.5 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (2.23, 4.24, 57.35 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 86 + HA ARG 94 far 7 74 10 - 4.1-19.7 HB3 GLN 81 + HA GLN 89 far 0 93 0 - 5.8-24.5 HB3 PRO 86 + HA GLN 89 far 0 95 0 - 6.4-11.0 HB3 GLN 81 + HA GLN 289 far 0 93 0 - 6.8-92.2 HB3 PRO 86 + HA ARG 294 far 0 74 0 - 7.3-94.0 HB3 GLN 81 + HA ARG 94 far 0 72 0 - 7.8-31.4 HB3 GLN 81 + HA ARG 294 far 0 72 0 - 8.0-87.6 HB3 PRO 86 + HA GLN 289 far 0 95 0 - 8.9-97.5 Violated in 20 structures by 4.08 A. Peak 266 from c13no.peaks (1.61, 4.21, 57.52 ppm; 3.60 A): 0 out of 15 assignments used, quality = 0.00: HD2 LYS 76 + HA ARG 94 far 0 51 0 - 5.5-30.2 HB2 LEU 82 + HA ARG 94 far 0 59 0 - 6.3-30.6 HD2 LYS 76 + HA GLN 89 far 0 43 0 - 6.9-25.8 HB3 LEU 79 + HA ARG 94 far 0 66 0 - 6.9-28.8 HB2 LEU 82 + HA ARG 294 far 0 59 0 - 7.0-84.1 HD2 LYS 76 + HA GLN 289 far 0 43 0 - 7.3-88.0 HB3 LEU 79 + HA GLN 89 far 0 56 0 - 7.5-24.2 HG2 LYS 67 + HA GLN 89 far 0 35 0 - 7.7-32.6 HD2 LYS 76 + HA ARG 294 far 0 51 0 - 8.0-83.2 HB2 LEU 82 + HA GLN 289 far 0 49 0 - 8.4-88.9 HB2 LEU 82 + HA GLN 89 far 0 49 0 - 9.0-22.2 HB3 LEU 79 + HA ARG 294 far 0 66 0 - 9.1-84.1 HG2 LYS 67 + HA ARG 294 far 0 43 0 - 9.8-73.9 HB3 LEU 79 + HA GLN 289 far 0 56 0 - 9.8-86.9 HG LEU 50 + HA ARG 94 far 0 37 0 - 9.8-47.1 Violated in 20 structures by 7.69 A. Peak 270 from c13no.peaks (3.11, 3.81, 57.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.74: * HB3 PHE 70 + HA PHE 70 OK 74 74 100 100 3.0-3.0 3.0=100 HB3 PHE 60 - HA PHE 70 far 0 66 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (2.75, 4.34, 56.90 ppm; 3.85 A): 1 out of 8 assignments used, quality = 0.83: * HB2 ASN 65 + HA ASN 65 OK 83 83 100 100 2.2-3.0 3.0=100 HB2 ASN 65 - HA ASN 265 far 2 83 3 - 5.3-08.4 HB2 ASP 44 - HA ASN 265 far 0 87 0 - 5.8-99.9 HG3 GLU 93 - HA ASN 65 far 0 94 0 - 6.1-46.4 HB3 CYS 53 - HA ASN 65 far 0 66 0 - 7.4-10.6 HB3 ASN 38 - HA ASN 65 far 0 56 0 - 7.6-26.4 HB3 CYS 53 - HA ASN 265 far 0 66 0 - 8.7-99.9 HB2 ASP 74 - HA ASN 265 far 0 87 0 - 9.4-00.4 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (4.28, 4.28, 56.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HA GLU 40 + HA GLU 40 OK 74 74 - 100 Peak 275 from c13no.peaks (3.02, 4.29, 56.67 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 52 + HA GLU 40 far 4 84 5 - 3.5-28.4 HD3 ARG 52 + HA GLU 240 far 2 84 3 - 5.7-03.6 Violated in 20 structures by 9.00 A. Peak 276 from c13no.peaks (2.30, 4.30, 56.78 ppm; 3.55 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 37 + HA GLU 40 far 0 76 0 - 5.4-11.0 HB2 PRO 37 + HA GLU 240 far 0 76 0 - 7.0-05.5 HG2 GLU 93 + HA GLU 40 far 0 86 0 - 8.8-53.2 Violated in 20 structures by 5.44 A. Peak 277 from c13no.peaks (2.06, 4.30, 56.81 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 46 + HA GLU 240 far 0 77 0 - 6.1-08.4 HB3 PRO 43 + HA GLU 40 far 0 40 0 - 7.9-11.7 Violated in 20 structures by 7.13 A. Peak 278 from c13no.peaks (1.97, 4.28, 56.82 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.43: * HB3 GLU 40 + HA GLU 40 OK 43 43 100 100 2.3-3.0 3.0=100 HB3 GLU 40 - HA GLU 240 far 1 43 3 - 3.2-11.3 HB3 PRO 37 - HA GLU 40 far 0 59 0 - 5.8-9.8 HB ILE 61 - HA GLU 40 far 0 46 0 - 5.8-17.4 HB3 PRO 37 - HA GLU 240 far 0 59 0 - 6.0-04.2 HG3 PRO 46 - HA GLU 240 far 0 30 0 - 6.1-08.4 HG2 PRO 43 - HA GLU 40 far 0 36 0 - 6.6-11.1 HG2 PRO 43 - HA GLU 240 far 0 36 0 - 10.0-02.2 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (1.47, 4.28, 56.69 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 61 + HA GLU 40 far 0 74 0 - 5.9-20.2 QB ALA 96 + HA GLU 40 far 0 87 0 - 8.7-47.3 HG3 LYS 67 + HA GLU 40 far 0 87 0 - 9.1-28.5 QB ALA 96 + HA GLU 240 far 0 87 0 - 9.4-35.0 Violated in 20 structures by 8.37 A. Peak 280 from c13no.peaks (1.44, 4.28, 56.71 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.61: QB ALA 39 + HA GLU 40 OK 61 63 100 97 3.6-4.3 1562/3.0=62, 5.0=44, ~2315=36, 938/931=25...(11) QB ALA 39 - HA GLU 240 far 3 63 5 - 2.0-76.0 HB3 ARG 52 - HA GLU 40 far 0 83 0 - 5.9-26.1 HB3 ARG 52 - HA GLU 240 far 0 83 0 - 7.9-03.2 QB ALA 96 - HA GLU 40 far 0 47 0 - 8.7-47.3 HG3 LYS 67 - HA GLU 40 far 0 47 0 - 9.1-28.5 QB ALA 96 - HA GLU 240 far 0 47 0 - 9.4-35.0 Violated in 19 structures by 0.27 A. Peak 285 from c13no.peaks (4.34, 4.34, 56.43 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 286 from c13no.peaks (2.44, 4.34, 56.40 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 287 from c13no.peaks (1.84, 4.32, 56.44 ppm; 2.97 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 66 + HA GLU 40 far 0 33 0 - 8.3-25.3 Violated in 20 structures by 14.42 A. Peak 288 from c13no.peaks (1.78, 4.32, 56.40 ppm; 3.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 289 from c13no.peaks (2.18, 4.28, 56.52 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.89: * HG3 GLU 40 + HA GLU 40 OK 89 89 100 100 2.0-3.6 3.9=100 HG3 GLU 40 - HA GLU 240 far 4 89 5 - 4.9-11.9 HB3 MET 98 - HA GLU 40 far 2 76 3 - 4.5-59.6 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (3.10, 4.93, 56.03 ppm; 3.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 294 from c13no.peaks (3.11, 4.82, 55.96 ppm; 4.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 298 from c13no.peaks (3.10, 4.65, 56.05 ppm; 2.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 299 from c13no.peaks (3.04, 4.65, 56.02 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 301 from c13no.peaks (2.18, 4.54, 55.96 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.91: * HB3 MET 98 + HA MET 98 OK 91 91 100 100 2.4-3.0 3.0=100 HG3 GLU 40 - HA MET 98 far 0 97 0 - 5.5-61.1 HB VAL 84 - HA MET 98 far 0 95 0 - 9.8-32.2 Violated in 0 structures by 0.00 A. Peak 302 from c13no.peaks (3.17, 4.48, 56.13 ppm; 4.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 303 from c13no.peaks (3.10, 4.48, 56.10 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 304 from c13no.peaks (3.21, 4.35, 56.26 ppm; 3.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 305 from c13no.peaks (1.63, 4.34, 56.18 ppm; 3.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from c13no.peaks (4.14, 4.15, 55.82 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HA ALA 55 + HA ALA 55 OK 93 93 - 100 HA LEU 50 + HA LEU 50 OK 88 88 - 100 Peak 314 from c13no.peaks (1.58, 4.14, 55.83 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.90: * HG LEU 50 + HA LEU 50 OK 90 90 100 100 2.6-3.8 3.7=100 HB2 ARG 52 - HA LEU 50 poor 15 68 23 - 4.7-7.6 HG LEU 50 - HA LEU 250 far 5 90 5 - 4.1-04.1 HB3 LEU 79 - HA ALA 55 far 4 86 5 - 5.0-19.3 HB2 LEU 82 - HA ALA 55 far 0 96 0 - 5.7-25.9 HB2 ARG 52 - HA LEU 250 far 0 68 0 - 8.2-02.7 HB2 ARG 52 - HA ALA 55 far 0 78 0 - 9.4-11.3 HG3 LYS 77 - HA ALA 55 far 0 89 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 316 from c13no.peaks (1.30, 4.14, 55.86 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.81: HB3 LEU 50 + HA LEU 50 OK 81 81 100 100 2.4-3.0 3.0=100 HG LEU 45 - HA LEU 50 far 2 87 3 - 3.7-17.6 HG LEU 45 - HA LEU 250 far 2 87 3 - 4.8-04.7 HB3 LEU 50 - HA LEU 250 far 2 81 3 - 4.4-05.5 HG13 ILE 61 - HA LEU 250 far 1 59 3 - 4.1-04.3 HG13 ILE 61 - HA LEU 50 far 0 59 0 - 7.5-13.3 HG13 ILE 61 - HA ALA 255 far 0 65 0 - 9.0-91.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.22, 4.14, 55.89 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.95: * HB2 LEU 50 + HA LEU 50 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 LEU 50 - HA LEU 250 far 5 95 5 - 3.3-05.5 QG2 THR 68 - HA ALA 55 far 0 97 0 - 5.3-15.1 HB3 LEU 45 - HA LEU 50 far 0 63 0 - 5.5-15.7 QG2 THR 68 - HA LEU 50 far 0 95 0 - 6.0-15.5 HB3 LEU 45 - HA LEU 250 far 0 63 0 - 6.1-02.6 QG2 THR 68 - HA LEU 250 far 0 95 0 - 7.1-65.0 QG2 THR 68 - HA ALA 255 far 0 97 0 - 9.5-65.9 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (0.79, 4.14, 55.86 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.91: * QD2 LEU 50 + HA LEU 50 OK 91 91 100 100 1.9-3.5 2385=96, 2.1/1266=54, 596/3.0=35, 437/428=27...(9) QD2 LEU 50 - HA LEU 250 far 5 91 5 - 2.3-70.9 Violated in 4 structures by 0.04 A. Peak 320 from c13no.peaks (1.60, 4.35, 55.37 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 321 from c13no.peaks (0.93, 4.35, 55.40 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Peak 322 from c13no.peaks (0.87, 4.35, 55.38 ppm; 3.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 324 from c13no.peaks (1.50, 4.33, 55.42 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 325 from c13no.peaks (3.95, 0.94, 14.08 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.84: * HA ILE 61 + QD1 ILE 61 OK 84 85 100 100 2.1-4.1 4.2=81, 3.2/196=78, 3.6/2163=33, 3.0/2165=33...(17) HA ILE 61 - QD1 ILE 261 poor 19 85 23 - 3.1-69.8 HA2 GLY 49 - QD1 ILE 261 far 2 87 3 - 4.2-69.9 HA2 GLY 49 - QD1 ILE 61 far 0 87 0 - 6.5-10.1 Violated in 9 structures by 0.08 A. Peak 326 from c13no.peaks (1.99, 0.94, 14.09 ppm; 3.33 A): 1 out of 11 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.0-3.2 3.2=100 HG3 PRO 46 - QD1 ILE 61 far 12 81 15 - 2.0-11.6 HG3 PRO 46 - QD1 ILE 261 far 8 81 10 - 2.3-69.6 HB3 PRO 37 - QD1 ILE 61 far 5 96 5 - 2.3-18.1 HB3 GLU 40 - QD1 ILE 61 far 2 100 3 - 2.8-17.6 HB ILE 61 - QD1 ILE 261 far 2 100 3 - 3.9-70.8 HG3 PRO 43 - QD1 ILE 61 far 0 60 0 - 5.9-16.3 HB3 GLU 90 - QD1 ILE 261 far 0 63 0 - 6.2-43.9 HB3 PRO 37 - QD1 ILE 261 far 0 96 0 - 7.3-70.7 HB3 GLU 40 - QD1 ILE 261 far 0 100 0 - 7.3-71.9 HG3 PRO 43 - QD1 ILE 261 far 0 60 0 - 9.2-68.9 Violated in 0 structures by 0.00 A. Peak 328 from c13no.peaks (1.33, 0.94, 14.07 ppm; 3.21 A): 1 out of 13 assignments used, quality = 0.99: * HG13 ILE 61 + QD1 ILE 61 OK 99 99 100 100 2.1-2.1 2.1=100 HG3 ARG 58 - QD1 ILE 261 poor 12 59 20 - 2.1-67.2 HB3 ARG 58 - QD1 ILE 261 far 5 100 5 - 2.7-65.3 HB3 LEU 50 - QD1 ILE 61 far 5 91 5 - 3.7-10.1 HG13 ILE 61 - QD1 ILE 261 far 2 99 3 - 4.5-69.1 HG LEU 45 - QD1 ILE 261 far 0 84 0 - 4.8-69.5 HB3 LEU 50 - QD1 ILE 261 far 0 91 0 - 5.1-68.6 HG LEU 45 - QD1 ILE 61 far 0 84 0 - 5.8-12.3 HB3 ARG 58 - QD1 ILE 61 far 0 100 0 - 7.6-12.1 HG3 ARG 58 - QD1 ILE 61 far 0 59 0 - 8.9-12.3 HG2 ARG 94 - QD1 ILE 261 far 0 99 0 - 9.3-39.6 HG LEU 79 - QD1 ILE 61 far 0 70 0 - 9.5-20.4 HG LEU 79 - QD1 ILE 261 far 0 70 0 - 10.0-55.8 Violated in 0 structures by 0.00 A. Peak 329 from c13no.peaks (1.03, 0.94, 14.10 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 61 + QD1 ILE 61 OK 100 100 100 100 1.8-3.2 3.1=100 QG2 ILE 61 + QD1 ILE 261 OK 36 100 43 85 1.8-41.8 193/2.1=18, 9/4.1=17, 558/3.2=17, 453/5.0=13...(21) HB2 LEU 66 - QD1 ILE 261 far 5 96 5 - 3.0-65.8 HB2 LEU 66 - QD1 ILE 61 far 5 96 5 - 4.5-8.4 QB ALA 95 - QD1 ILE 61 far 2 93 3 - 6.0-35.1 Violated in 0 structures by 0.00 A. Peak 330 from c13no.peaks (0.94, 0.94, 14.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 334 from c13no.peaks (2.55, 4.62, 54.84 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.94: * HB3 ASP 44 + HA ASP 44 OK 94 94 100 100 2.4-3.0 3.0=100 HB3 ASP 44 - HA ASP 244 far 2 94 3 - 4.3-04.4 HB3 TYR 59 - HA ASP 44 far 2 77 3 - 5.0-17.1 HG2 GLU 91 - HA GLU 85 far 2 67 3 - 4.6-15.9 HG3 GLN 81 - HA GLU 85 far 0 60 0 - 5.2-14.8 HG3 GLN 81 - HA GLU 285 far 0 60 0 - 7.6-03.7 HB3 TYR 59 - HA ASP 244 far 0 77 0 - 7.8-99.0 HG2 GLU 91 - HA GLU 285 far 0 67 0 - 8.2-92.2 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (2.73, 4.59, 54.81 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 93 + HA GLU 85 far 0 63 0 - 6.7-20.4 HG3 GLU 93 + HA GLU 285 far 0 63 0 - 7.5-94.1 HB3 HIS 51 + HA GLU 285 far 0 57 0 - 9.9-86.3 Violated in 20 structures by 8.78 A. Peak 337 from c13no.peaks (2.02, 4.59, 54.62 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.74: HB2 GLU 85 + HA GLU 85 OK 74 74 100 100 2.3-3.0 3.0=100 HB3 GLU 90 - HA GLU 285 far 2 74 3 - 5.2-97.3 HB3 GLU 91 - HA GLU 85 far 2 68 3 - 4.8-17.1 HB3 GLU 90 - HA GLU 85 far 0 74 0 - 6.2-15.9 HB3 GLU 91 - HA GLU 285 far 0 68 0 - 7.4-93.7 HB2 GLU 85 - HA GLU 285 far 0 74 0 - 7.5-04.1 HG3 ARG 78 - HA GLU 85 far 0 70 0 - 8.9-17.2 HG3 ARG 78 - HA GLU 285 far 0 70 0 - 9.1-00.8 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (4.03, 4.03, 54.85 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 345 from c13no.peaks (2.78, 4.72, 54.55 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 346 from c13no.peaks (2.68, 4.72, 54.56 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 347 from c13no.peaks (2.32, 4.59, 54.61 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.77: HG3 GLU 85 + HA GLU 85 OK 77 77 100 100 2.1-3.8 3.9=100 HG2 GLU 93 - HA GLU 85 far 0 65 0 - 6.5-19.1 HG3 GLU 85 - HA GLU 285 far 0 77 0 - 8.0-02.5 HG2 GLU 93 - HA GLU 285 far 0 65 0 - 8.1-95.7 Violated in 1 structures by 0.00 A. Peak 349 from c13no.peaks (1.82, 0.84, 13.10 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 353 from c13no.peaks (3.23, 4.64, 54.10 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 354 from c13no.peaks (1.93, 4.64, 54.13 ppm; 3.36 A): 0 out of 0 assignments used, quality = 0.00: Peak 355 from c13no.peaks (1.86, 4.64, 54.10 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 356 from c13no.peaks (1.68, 4.64, 54.09 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 357 from c13no.peaks (4.18, 4.19, 54.19 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ALA 92 - HA ALA 92 Peak 358 from c13no.peaks (1.46, 4.19, 54.14 ppm; 2.99 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QB ALA 92 - HA ALA 92 Peak 359 from c13no.peaks (1.37, 4.18, 54.19 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 360 from c13no.peaks (2.43, 4.63, 53.76 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 361 from c13no.peaks (2.12, 4.63, 53.85 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 362 from c13no.peaks (1.35, 4.56, 53.97 ppm; 3.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 363 from c13no.peaks (3.20, 4.47, 53.81 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 364 from c13no.peaks (1.69, 4.46, 53.81 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 365 from c13no.peaks (2.89, 4.74, 53.66 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 38 + HA ASN 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 38 - HA ASN 238 far 0 100 0 - 7.5-12.9 HB3 TYR 101 - HA ASN 238 far 0 99 0 - 7.5-45.2 HB3 ASN 65 - HA ASN 38 far 0 97 0 - 7.9-23.9 HB3 TYR 101 - HA ASN 38 far 0 99 0 - 8.0-67.3 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (2.77, 4.74, 53.67 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASN 38 + HA ASN 38 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 93 - HA ASN 238 far 0 89 0 - 7.1-67.9 HB3 ASN 38 - HA ASN 238 far 0 99 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 368 from c13no.peaks (4.29, 4.30, 53.13 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: HA ALA 39 + HA ALA 39 OK 61 61 - 100 Reference assignment not found: HA ALA 96 - HA ALA 96 Peak 370 from c13no.peaks (1.43, 4.29, 53.23 ppm; 2.72 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 92 + HA ALA 96 far 2 30 8 - 3.5-10.2 QB ALA 55 + HA ALA 96 far 0 58 0 - 6.0-34.1 HB2 LEU 79 + HA ALA 296 far 0 47 0 - 6.2-76.7 QB ALA 55 + HA ALA 296 far 0 58 0 - 6.4-45.0 QB ALA 39 + HA ALA 296 far 0 56 0 - 7.5-32.1 HB2 LEU 79 + HA ALA 96 far 0 47 0 - 9.0-32.9 HG2 LYS 77 + HA ALA 296 far 0 56 0 - 9.1-80.3 HG2 ARG 78 + HA ALA 96 far 0 58 0 - 9.4-35.7 HG2 LYS 77 + HA ALA 96 far 0 56 0 - 9.5-36.8 QB ALA 39 + HA ALA 96 far 0 56 0 - 9.5-50.5 QB ALA 92 + HA ALA 296 far 0 30 0 - 9.8-60.7 Violated in 20 structures by 4.74 A. Peak 371 from c13no.peaks (2.35, 4.50, 52.86 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Peak 375 from c13no.peaks (1.40, 3.89, 52.86 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.97: * QB ALA 57 + HA ALA 57 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 39 - HA ALA 57 far 0 60 0 - 6.9-24.2 Violated in 0 structures by 0.00 A. Peak 376 from c13no.peaks (1.31, 4.55, 52.47 ppm; 4.30 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.7 3.7=100 HG LEU 45 - HA LEU 245 far 2 100 3 - 3.7-03.7 HB3 LEU 50 - HA LEU 45 far 2 100 3 - 5.5-15.1 HB3 ARG 58 - HA LEU 245 far 0 87 0 - 7.1-98.9 HG13 ILE 61 - HA LEU 45 far 0 95 0 - 7.7-13.8 HG13 ILE 61 - HA LEU 245 far 0 95 0 - 7.8-06.1 HB3 ARG 58 - HA LEU 45 far 0 87 0 - 7.9-19.8 HB3 LEU 50 - HA LEU 245 far 0 100 0 - 8.8-03.9 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (1.24, 4.55, 52.49 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.97: * HB3 LEU 45 + HA LEU 45 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 LEU 45 - HA LEU 245 far 2 97 3 - 4.7-04.9 HG2 ARG 52 - HA LEU 45 far 1 60 3 - 5.3-20.2 HG2 ARG 52 - HA LEU 245 far 1 60 3 - 5.8-96.2 QG2 THR 68 - HA LEU 245 far 0 86 0 - 6.4-64.5 HB2 LEU 50 - HA LEU 45 far 0 93 0 - 7.0-16.2 HB2 LEU 50 - HA LEU 245 far 0 93 0 - 8.8-04.0 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (0.58, 4.55, 52.47 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 45 + HA LEU 45 OK 99 100 100 99 1.7-3.6 2665=91, 783/3.0=42, 2062/2065=37, 2055/3.8=34...(11) QD1 LEU 45 - HA LEU 245 far 2 100 3 - 1.9-71.1 Violated in 3 structures by 0.05 A. Peak 380 from c13no.peaks (4.36, 4.36, 52.66 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 382 from c13no.peaks (4.10, 4.10, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 62 + HA ASP 62 OK 100 100 - 100 Peak 383 from c13no.peaks (2.92, 4.10, 52.55 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASP 62 + HA ASP 62 OK 98 98 100 100 2.4-3.0 2.9=100 HD2 ARG 58 - HA ASP 262 far 0 71 0 - 4.9-05.4 HB3 ASP 62 - HA ASP 262 far 0 98 0 - 5.1-06.1 HB2 CYS 53 - HA ASP 62 far 0 100 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 384 from c13no.peaks (2.81, 4.88, 52.11 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.86: * HB2 ASP 36 + HA ASP 36 OK 86 86 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (2.60, 4.88, 52.15 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.92: * HB3 ASP 36 + HA ASP 36 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 ASP 42 - HA ASP 36 far 7 90 8 - 5.4-11.8 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (2.73, 4.87, 51.88 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 387 from c13no.peaks (1.52, 4.17, 51.96 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 388 from c13no.peaks (2.49, 4.87, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 389 from c13no.peaks (2.98, 2.98, 51.61 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 390 from c13no.peaks (3.88, 3.88, 51.14 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 391 from c13no.peaks (3.72, 3.87, 51.17 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 392 from c13no.peaks (3.87, 3.71, 51.08 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 394 from c13no.peaks (2.61, 4.88, 51.02 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 42 + HA ASP 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 36 - HA ASP 42 poor 19 96 20 - 4.4-10.6 HB2 ASP 42 - HA ASP 242 far 0 100 0 - 8.6-06.7 HB3 ASP 36 - HA ASP 242 far 0 96 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (2.39, 4.88, 51.00 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 42 + HA ASP 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 42 - HA ASP 242 far 0 100 0 - 8.6-06.0 HG3 GLN 89 - HA ASP 242 far 0 99 0 - 9.8-72.9 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (4.29, 3.87, 51.01 ppm; 5.26 A): 1 out of 8 assignments used, quality = 0.54: * HA PRO 43 + HD2 PRO 43 OK 54 54 100 100 3.6-4.1 3.6=100 HA ALA 39 - HD2 PRO 43 far 12 66 18 - 2.8-10.2 HA GLU 40 - HD2 PRO 43 far 6 77 8 - 4.8-9.2 HA ALA 39 - HD2 PRO 243 far 2 66 3 - 5.4-07.5 HA PRO 43 - HD2 PRO 243 far 1 54 3 - 4.2-06.6 HA GLU 40 - HD2 PRO 243 far 0 77 0 - 8.3-04.4 HA VAL 102 - HD2 PRO 43 far 0 77 0 - 9.6-71.6 HA VAL 102 - HD2 PRO 243 far 0 77 0 - 9.9-41.6 Violated in 0 structures by 0.00 A. Peak 398 from c13no.peaks (2.32, 3.86, 50.96 ppm; 3.36 A): 2 out of 5 assignments used, quality = 0.76: HB2 PRO 37 + HD2 PRO 43 OK 57 86 68 99 2.6-15.2 763/2.3=84, 630/1.8=66, ~2052=38, ~404=35...(12) HB2 PRO 43 + HD2 PRO 43 OK 43 43 100 100 3.0-3.9 3.0=100 HB2 PRO 37 - HD2 PRO 243 far 2 86 3 - 4.5-10.3 HB2 PRO 43 - HD2 PRO 243 far 1 43 3 - 4.0-05.8 HG2 GLU 93 - HD2 PRO 243 far 0 72 0 - 6.0-67.6 Reference assignment not found: HB2 PRO 37 - HD3 PRO 37 Violated in 14 structures by 0.24 A. Peak 399 from c13no.peaks (3.79, 3.79, 50.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HD2 PRO 46 + HD2 PRO 46 OK 77 77 - 100 Peak 400 from c13no.peaks (3.66, 3.81, 50.90 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 401 from c13no.peaks (2.04, 3.87, 50.94 ppm; 2.65 A): 2 out of 9 assignments used, quality = 0.86: HB3 PRO 43 + HD2 PRO 43 OK 63 68 100 92 3.0-4.0 3.0=71, 2.3/1307=36, 409/1.8=28, ~406=23...(7) * HG3 PRO 43 + HD2 PRO 43 OK 63 63 100 100 2.3-2.7 2.3=100 HG2 PRO 37 - HD2 PRO 43 poor 17 67 25 - 3.4-12.3 HG3 PRO 46 - HD2 PRO 243 far 2 76 3 - 4.1-03.1 HB3 PRO 43 - HD2 PRO 243 far 0 68 0 - 4.3-05.1 HB3 GLU 93 - HD2 PRO 243 far 0 54 0 - 5.9-66.0 HG3 PRO 43 - HD2 PRO 243 far 0 63 0 - 6.2-06.8 HG2 PRO 37 - HD2 PRO 243 far 0 67 0 - 7.1-11.7 HG3 PRO 46 - HD2 PRO 43 far 0 76 0 - 7.6-12.3 Violated in 17 structures by 0.01 A. Peak 402 from c13no.peaks (1.96, 3.83, 50.95 ppm; 2.87 A): 2 out of 6 assignments used, quality = 0.74: HG2 PRO 43 + HD2 PRO 43 OK 66 66 100 100 2.3-2.7 2.3=100 HB3 PRO 37 + HD2 PRO 43 OK 24 60 45 88 2.3-14.1 ~763=32, ~630=30, ~653=28, ~2052=26...(11) HG3 PRO 46 - HD2 PRO 243 far 1 33 3 - 4.1-03.1 HG2 PRO 43 - HD2 PRO 243 far 0 66 0 - 5.5-06.9 HB3 PRO 37 - HD2 PRO 243 far 0 60 0 - 5.6-09.0 HG3 PRO 46 - HD2 PRO 43 far 0 33 0 - 7.6-12.3 Violated in 1 structures by 0.01 A. Peak 404 from c13no.peaks (4.42, 3.69, 50.92 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.63: HA PRO 37 + HD3 PRO 43 OK 63 80 80 98 1.9-15.8 760/2.3=78, ~763=44, 2.3/653=38, 3.8/2052=29...(11) HA PHE 41 - HD3 PRO 43 poor 13 48 28 - 3.5-6.6 HA PRO 37 - HD3 PRO 243 far 6 80 8 - 4.7-09.5 HB3 SER 100 - HD3 PRO 243 far 2 79 3 - 3.6-46.7 HB3 SER 100 - HD3 PRO 43 far 2 79 3 - 5.0-63.9 HA PHE 41 - HD3 PRO 243 far 0 48 0 - 7.6-03.6 Violated in 13 structures by 2.46 A. Peak 405 from c13no.peaks (1.82, 3.68, 50.86 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 406 from c13no.peaks (4.29, 3.67, 51.02 ppm; 3.05 A): 1 out of 8 assignments used, quality = 0.69: * HA PRO 43 + HD3 PRO 43 OK 69 73 100 95 3.6-3.6 3.6=61, 1307/1.8=56, 2.3/409=29, 4.8/2437=23...(8) HA ALA 39 - HD3 PRO 43 far 4 87 5 - 2.7-10.0 HA GLU 40 - HD3 PRO 43 far 2 97 3 - 4.1-8.8 HA ALA 39 - HD3 PRO 243 far 2 87 3 - 3.7-07.1 HA PRO 43 - HD3 PRO 243 far 0 73 0 - 4.7-06.1 HA GLU 40 - HD3 PRO 243 far 0 97 0 - 7.0-03.9 HA VAL 102 - HD3 PRO 243 far 0 97 0 - 8.9-40.5 HA VAL 102 - HD3 PRO 43 far 0 97 0 - 9.4-70.5 Violated in 20 structures by 0.60 A. Peak 407 from c13no.peaks (3.80, 3.67, 50.90 ppm; 2.40 A): 0 out of 7 assignments used, quality = 0.00: HD2 PRO 46 + HD3 PRO 243 far 0 75 0 - 6.2-03.3 HD2 PRO 46 + HD3 PRO 43 far 0 75 0 - 7.1-10.7 HA3 GLY 99 + HD3 PRO 243 far 0 81 0 - 8.1-50.7 HB3 SER 63 + HD3 PRO 43 far 0 83 0 - 8.2-23.0 HA3 GLY 99 + HD3 PRO 43 far 0 81 0 - 8.2-60.5 HA THR 68 + HD3 PRO 243 far 0 92 0 - 9.4-91.2 HA SER 63 + HD3 PRO 43 far 0 94 0 - 9.7-22.2 Violated in 20 structures by 6.57 A. Peak 408 from c13no.peaks (2.31, 3.72, 50.92 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 409 from c13no.peaks (2.04, 3.67, 50.97 ppm; 2.51 A): 3 out of 9 assignments used, quality = 0.98: * HG3 PRO 43 + HD3 PRO 43 OK 84 84 100 100 2.3-3.0 2.3=100 HB3 PRO 43 + HD3 PRO 43 OK 78 90 98 89 3.9-3.9 3.0=60, 2.3/406=40, 401/1.8=29, ~1307=18...(7) HG2 PRO 37 + HD3 PRO 43 OK 28 89 40 78 2.1-13.1 2052=44, 2.3/630=31, ~763=16, ~398=11...(10) HG3 PRO 43 - HD3 PRO 243 far 0 84 0 - 4.9-06.3 HG3 PRO 46 - HD3 PRO 243 far 0 97 0 - 4.9-02.7 HB3 PRO 43 - HD3 PRO 243 far 0 90 0 - 5.0-04.7 HG2 PRO 37 - HD3 PRO 243 far 0 89 0 - 6.4-11.3 HB3 GLU 93 - HD3 PRO 243 far 0 74 0 - 7.6-64.7 HG3 PRO 46 - HD3 PRO 43 far 0 97 0 - 8.0-12.8 Violated in 3 structures by 0.05 A. Peak 410 from c13no.peaks (1.91, 3.72, 50.96 ppm; 3.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 411 from c13no.peaks (3.67, 3.67, 50.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * HD3 PRO 43 + HD3 PRO 43 OK 92 92 - 100 Peak 413 from c13no.peaks (3.51, 3.59, 50.34 ppm; 2.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 414 from c13no.peaks (2.13, 3.59, 50.34 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 415 from c13no.peaks (3.51, 3.51, 50.36 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 416 from c13no.peaks (2.39, 3.53, 50.35 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 417 from c13no.peaks (2.13, 3.51, 50.32 ppm; 5.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 418 from c13no.peaks (3.29, 3.30, 50.29 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 422 from c13no.peaks (4.09, 4.09, 47.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HA2 GLY 47 + HA2 GLY 47 OK 97 97 - 100 Peak 431 from c13no.peaks (4.00, 4.01, 45.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA3 GLY 97 + HA3 GLY 97 OK 86 86 - 100 Peak 432 from c13no.peaks (3.65, 3.97, 45.75 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.97: * HA3 GLY 49 + HA2 GLY 49 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 PRO 43 - HA2 GLY 49 far 0 76 0 - 5.7-17.4 HD3 PRO 43 - HA2 GLY 249 far 0 76 0 - 6.7-02.8 HA3 GLY 49 - HA2 GLY 249 far 0 97 0 - 6.7-04.8 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (3.82, 3.82, 45.62 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: * HA3 GLY 48 + HA3 GLY 48 OK 64 64 - 100 HA3 GLY 99 + HA3 GLY 99 OK 62 62 - 100 Peak 435 from c13no.peaks (3.56, 3.82, 45.63 ppm; 3.23 A): 2 out of 5 assignments used, quality = 0.90: * HA2 GLY 48 + HA3 GLY 48 OK 71 71 100 100 1.8-1.8 1.8=100 HA2 GLY 99 + HA3 GLY 99 OK 64 64 100 100 1.8-1.8 1.8=100 HA2 GLY 48 - HA3 GLY 248 far 0 71 0 - 6.2-07.0 HA2 GLY 99 - HA3 GLY 299 far 0 64 0 - 7.8-93.2 HA2 GLY 48 - HA3 GLY 99 far 0 66 0 - 9.5-57.2 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (3.65, 3.65, 45.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HA3 GLY 49 + HA3 GLY 49 OK 98 98 - 100 Peak 439 from c13no.peaks (3.82, 3.56, 45.64 ppm; 3.31 A): 2 out of 19 assignments used, quality = 0.90: * HA3 GLY 48 + HA2 GLY 48 OK 70 70 100 100 1.8-1.8 1.8=100 HA3 GLY 99 + HA2 GLY 99 OK 67 67 100 100 1.8-1.8 1.8=100 HB2 SER 100 - HA2 GLY 99 poor 11 32 35 - 3.8-6.1 HD2 PRO 43 - HA2 GLY 48 far 4 48 8 - 2.2-16.6 HD2 PRO 43 - HA2 GLY 248 far 2 48 5 - 4.1-07.8 HB2 SER 100 - HA2 GLY 299 far 0 32 0 - 5.6-91.0 HA SER 63 - HA2 GLY 48 far 0 62 0 - 6.1-15.6 HA3 GLY 48 - HA2 GLY 248 far 0 70 0 - 6.2-07.0 HA PHE 70 - HA2 GLY 299 far 0 49 0 - 6.7-70.1 HB2 SER 100 - HA2 GLY 48 far 0 35 0 - 7.1-60.5 HA3 GLY 99 - HA2 GLY 299 far 0 67 0 - 7.8-93.2 HD2 PRO 43 - HA2 GLY 299 far 0 44 0 - 8.7-52.0 HA PHE 70 - HA2 GLY 99 far 0 49 0 - 9.0-48.0 HA THR 68 - HA2 GLY 299 far 0 60 0 - 9.2-70.5 HA LYS 67 - HA2 GLY 299 far 0 34 0 - 9.2-66.7 HA LYS 67 - HA2 GLY 99 far 0 34 0 - 9.3-46.3 HA3 GLY 99 - HA2 GLY 48 far 0 72 0 - 9.5-57.2 HD2 PRO 43 - HA2 GLY 99 far 0 44 0 - 9.8-62.2 HA THR 68 - HA2 GLY 99 far 0 60 0 - 9.9-48.2 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (3.57, 3.57, 45.67 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 99 + HA2 GLY 99 OK 73 73 - 100 HA2 GLY 48 + HA2 GLY 48 OK 64 64 - 100 Peak 441 from c13no.peaks (3.82, 3.81, 45.60 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: * HA3 GLY 99 + HA3 GLY 99 OK 56 56 - 100 HA3 GLY 48 + HA3 GLY 48 OK 46 46 - 100 Peak 442 from c13no.peaks (3.24, 3.23, 45.02 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 443 from c13no.peaks (3.82, 3.84, 45.02 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 446 from c13no.peaks (1.60, 3.02, 44.03 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.86: * HB2 ARG 52 + HD3 ARG 52 OK 86 86 100 100 2.1-3.5 3.6=100 HG LEU 50 - HD3 ARG 52 far 0 67 0 - 6.3-11.9 HB2 PRO 46 - HD3 ARG 252 far 0 56 0 - 6.3-97.3 HB2 PRO 46 - HD3 ARG 52 far 0 56 0 - 7.9-16.5 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (1.27, 3.02, 44.03 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.86: * HG2 ARG 52 + HD3 ARG 52 OK 86 86 100 100 2.2-3.0 3.0=100 HB3 LEU 45 - HD3 ARG 52 far 1 58 3 - 5.1-19.6 HB3 LEU 45 - HD3 ARG 252 far 0 58 0 - 5.9-98.0 Violated in 0 structures by 0.00 A. Peak 448 from c13no.peaks (1.13, 3.02, 44.10 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.70: * HG3 ARG 52 + HD3 ARG 52 OK 70 70 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.92, 3.93, 43.66 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 452 from c13no.peaks (2.09, 3.22, 43.88 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.73: * HB2 ARG 71 + HD3 ARG 71 OK 73 73 100 100 2.5-3.7 3.7=98, 1600/2.8=39, 3.8/647=36, 1887/1888=27...(8) HB2 ARG 71 - HD3 ARG 271 far 5 73 8 - 3.7-15.7 HB3 GLN 89 - HD3 ARG 94 far 0 48 0 - 5.8-14.3 HB2 ARG 71 - HD3 ARG 94 far 0 48 0 - 7.2-39.4 HG3 PRO 46 - HD3 ARG 294 far 0 34 0 - 9.6-69.7 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.21, 3.22, 43.66 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: * HD3 ARG 94 + HD3 ARG 94 OK 62 62 - 100 HD3 ARG 71 + HD3 ARG 71 OK 57 57 - 100 Peak 455 from c13no.peaks (1.85, 3.22, 43.66 ppm; 2.68 A): 3 out of 10 assignments used, quality = 0.93: * HG3 ARG 71 + HD3 ARG 71 OK 76 83 100 92 2.2-3.0 2.8=86, 3.0/452=16, 1603/647=15, 1886/1888=15...(6) HB3 ARG 71 + HD3 ARG 71 OK 52 73 98 72 2.0-4.1 3.7=37, 1.8/452=20, 3.8/647=17, 684/2.8=15...(7) HB3 ARG 94 + HD3 ARG 94 OK 38 63 98 61 2.0-4.1 3.9=32, 684/3.0=28, 170/6.3=8, 57/6.3=7 HG3 ARG 71 - HD3 ARG 271 far 2 83 3 - 3.4-15.0 HB3 ARG 71 - HD3 ARG 271 far 2 73 3 - 4.0-15.2 HB3 LEU 66 - HD3 ARG 71 far 0 70 0 - 7.2-12.3 HG3 ARG 71 - HD3 ARG 94 far 0 77 0 - 7.3-39.8 HB3 ARG 94 - HD3 ARG 71 far 0 69 0 - 8.3-39.1 HB3 ARG 71 - HD3 ARG 94 far 0 68 0 - 8.9-40.1 HB3 LEU 54 - HD3 ARG 294 far 0 75 0 - 9.8-79.9 Violated in 0 structures by 0.00 A. Peak 456 from c13no.peaks (2.95, 3.17, 43.72 ppm; 3.00 A): 2 out of 17 assignments used, quality = 0.99: * HD2 ARG 58 + HD3 ARG 58 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 ARG 94 + HD3 ARG 94 OK 53 53 100 100 1.8-1.8 1.8=100 HB2 TYR 59 - HD3 ARG 58 far 2 98 3 - 4.4-6.8 HD2 ARG 52 - HD3 ARG 58 far 2 89 3 - 4.5-11.6 HB3 ASP 62 - HD3 ARG 258 far 2 74 3 - 2.1-03.7 HB3 HIS 69 - HD3 ARG 58 far 0 98 0 - 5.4-11.8 HB2 CYS 53 - HD3 ARG 58 far 0 64 0 - 5.6-8.5 HE3 LYS 76 - HD3 ARG 94 far 0 53 0 - 6.3-31.7 HG SER 63 - HD3 ARG 258 far 0 88 0 - 7.0-09.5 HE3 LYS 67 - HD3 ARG 258 far 0 64 0 - 8.0-07.4 HG SER 63 - HD3 ARG 294 far 0 52 0 - 8.3-71.1 HD2 ARG 94 - HD3 ARG 58 far 0 89 0 - 8.5-47.9 HD2 ARG 58 - HD3 ARG 94 far 0 61 0 - 8.6-49.5 HB2 HIS 75 - HD3 ARG 94 far 0 52 0 - 9.1-35.0 HE3 LYS 76 - HD3 ARG 294 far 0 53 0 - 9.3-82.9 HB3 ASP 62 - HD3 ARG 294 far 0 42 0 - 9.3-69.3 HB3 HIS 69 - HD3 ARG 94 far 0 62 0 - 10.0-42.4 Violated in 0 structures by 0.00 A. Peak 457 from c13no.peaks (1.34, 3.17, 43.79 ppm; 3.73 A): 3 out of 11 assignments used, quality = 0.99: HB3 ARG 58 + HD3 ARG 58 OK 88 88 100 100 2.0-4.2 3.5=100 * HG3 ARG 58 + HD3 ARG 58 OK 85 85 100 100 2.2-3.0 3.0=100 HG2 ARG 94 + HD3 ARG 94 OK 52 52 100 100 2.2-3.0 3.0=100 HG13 ILE 61 - HD3 ARG 258 far 12 78 15 - 3.8-02.5 HG3 ARG 58 - HD3 ARG 94 far 0 45 0 - 6.7-48.7 HB3 LEU 50 - HD3 ARG 258 far 0 54 0 - 7.6-04.1 HG2 ARG 94 - HD3 ARG 58 far 0 93 0 - 7.8-48.3 HG13 ILE 61 - HD3 ARG 58 far 0 78 0 - 8.4-14.7 HB3 ARG 58 - HD3 ARG 94 far 0 47 0 - 8.4-46.7 HB3 LEU 50 - HD3 ARG 58 far 0 54 0 - 8.9-14.1 HG LEU 79 - HD3 ARG 94 far 0 49 0 - 9.2-32.4 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (2.95, 2.95, 43.92 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: * HD2 ARG 58 + HD2 ARG 58 OK 81 81 - 100 HD2 ARG 52 + HD2 ARG 52 OK 76 76 - 100 HD2 ARG 94 + HD2 ARG 94 OK 41 41 - 100 Peak 463 from c13no.peaks (1.35, 2.95, 43.78 ppm; 3.49 A): 3 out of 12 assignments used, quality = 1.00: * HG3 ARG 58 + HD2 ARG 58 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 ARG 58 + HD2 ARG 58 OK 88 89 100 99 2.6-4.1 3.5=96, 3.0/1395=36, 4.4/2151=23, 4.0/2382=21...(6) HG2 ARG 94 + HD2 ARG 94 OK 78 78 100 100 2.2-3.0 3.0=100 HG13 ILE 61 - HD2 ARG 258 far 6 77 8 - 3.0-03.3 HB3 ARG 58 - HD2 ARG 52 far 0 71 0 - 5.3-9.8 HG3 ARG 58 - HD2 ARG 94 far 0 74 0 - 6.1-47.1 HG3 ARG 58 - HD2 ARG 52 far 0 74 0 - 6.4-11.5 HG2 ARG 94 - HD2 ARG 58 far 0 95 0 - 7.5-48.7 HG LEU 79 - HD2 ARG 94 far 0 79 0 - 7.6-33.3 HB3 ARG 58 - HD2 ARG 94 far 0 71 0 - 8.0-45.1 HG13 ILE 61 - HD2 ARG 252 far 0 60 0 - 8.8-00.2 HG13 ILE 61 - HD2 ARG 58 far 0 77 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (3.82, 3.83, 43.55 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 475 from c13no.peaks (4.34, 3.22, 43.60 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HA ASN 65 + HD3 ARG 271 far 4 72 5 - 6.2-08.8 HA ASN 65 + HD3 ARG 71 far 2 72 3 - 7.0-11.6 HA ASN 65 + HD3 ARG 94 far 0 80 0 - 8.5-46.1 Violated in 20 structures by 3.33 A. Peak 476 from c13no.peaks (1.78, 3.22, 43.61 ppm; 2.76 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 82 + HD3 ARG 94 far 0 69 0 - 5.6-30.4 HG LEU 82 + HD3 ARG 94 far 0 44 0 - 5.7-32.1 HD3 LYS 73 + HD3 ARG 94 far 0 75 0 - 6.2-36.0 HD3 LYS 73 + HD3 ARG 71 far 0 80 0 - 6.3-13.9 HD3 LYS 73 + HD3 ARG 271 far 0 80 0 - 6.7-07.9 HB3 LEU 82 + HD3 ARG 294 far 0 69 0 - 7.4-83.4 HG LEU 82 + HD3 ARG 294 far 0 44 0 - 9.1-84.1 HG LEU 82 + HD3 ARG 71 far 0 48 0 - 9.9-22.1 HB3 LEU 82 + HD3 ARG 271 far 0 75 0 - 10.0-00.0 Violated in 20 structures by 6.72 A. Peak 477 from c13no.peaks (1.66, 3.22, 43.63 ppm; 2.40 A): 0 out of 11 assignments used, quality = 0.00: HG3 LYS 73 + HD3 ARG 271 far 0 78 0 - 4.9-09.6 HG3 LYS 76 + HD3 ARG 94 far 0 50 0 - 5.0-31.1 HG3 LYS 73 + HD3 ARG 71 far 0 78 0 - 5.3-11.8 HG2 LYS 67 + HD3 ARG 71 far 0 52 0 - 5.4-12.2 HG3 LYS 76 + HD3 ARG 71 far 0 57 0 - 6.9-13.6 HG3 LYS 76 + HD3 ARG 271 far 0 57 0 - 7.2-04.5 HG3 LYS 73 + HD3 ARG 94 far 0 71 0 - 7.8-35.8 HB2 LEU 54 + HD3 ARG 294 far 0 68 0 - 8.7-80.5 HG2 LYS 67 + HD3 ARG 271 far 0 52 0 - 9.0-07.3 HG3 LYS 73 + HD3 ARG 294 far 0 71 0 - 9.1-84.3 HG3 LYS 76 + HD3 ARG 294 far 0 50 0 - 9.9-81.0 Violated in 20 structures by 4.88 A. Peak 487 from c13no.peaks (1.78, 1.78, 42.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.49: * HB3 LEU 82 + HB3 LEU 82 OK 49 49 - 100 Peak 493 from c13no.peaks (1.31, 1.25, 42.81 ppm; 2.98 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 99 100 100 100 2.2-3.0 3.0=100 HB3 LEU 50 + HB2 LEU 50 OK 43 43 100 100 1.8-1.8 1.8=100 HB3 LEU 50 - HB2 LEU 250 far 2 43 5 - 2.9-04.7 HG13 ILE 61 - HB2 LEU 50 far 0 34 0 - 5.0-13.4 HG13 ILE 61 - HB2 LEU 250 far 0 34 0 - 5.1-03.6 HG LEU 45 - HB2 LEU 50 far 0 45 0 - 6.0-17.6 HG LEU 45 - HB3 LEU 245 far 0 100 0 - 6.1-03.4 HB3 LEU 50 - HB3 LEU 245 far 0 98 0 - 6.4-03.6 HB3 LEU 50 - HB3 LEU 45 far 0 98 0 - 6.5-15.6 HB3 ARG 58 - HB3 LEU 45 far 0 73 0 - 6.8-17.6 HG13 ILE 61 - HB3 LEU 45 far 0 86 0 - 7.0-11.7 HG LEU 45 - HB2 LEU 250 far 0 45 0 - 7.2-04.7 HG13 ILE 61 - HB3 LEU 245 far 0 86 0 - 7.2-05.9 HB3 ARG 58 - HB3 LEU 245 far 0 73 0 - 8.4-98.5 HB3 ARG 58 - HB2 LEU 50 far 0 27 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 506 from c13no.peaks (4.10, 2.92, 42.47 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ASP 62 - HB3 ASP 62 Peak 517 from c13no.peaks (3.06, 3.07, 42.32 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 520 from c13no.peaks (2.60, 2.61, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * HB2 ASP 42 + HB2 ASP 42 OK 88 88 - 100 Peak 522 from c13no.peaks (0.98, 1.86, 41.88 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 54 + HB3 LEU 54 OK 99 99 100 100 1.9-3.1 3.1=100 HB2 ARG 58 - HB3 LEU 54 far 0 77 0 - 6.2-11.0 HB2 ARG 58 - HB3 LEU 66 far 0 71 0 - 6.2-11.3 QD1 LEU 54 - HB3 LEU 66 far 0 95 0 - 6.6-11.9 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (0.88, 1.86, 41.90 ppm; 3.33 A): 1 out of 11 assignments used, quality = 0.98: * QD2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 1.9-3.2 3.1=100 QG2 VAL 102 - HB3 LEU 54 far 0 99 0 - 5.8-45.8 QG2 VAL 102 - HB3 LEU 266 far 0 92 0 - 6.2-26.8 QD2 LEU 82 - HB3 LEU 54 far 0 78 0 - 6.2-21.5 QG1 VAL 102 - HB3 LEU 266 far 0 90 0 - 6.3-27.1 QD2 LEU 54 - HB3 LEU 66 far 0 91 0 - 6.4-11.1 QG1 VAL 102 - HB3 LEU 54 far 0 98 0 - 8.2-44.7 HB2 LEU 45 - HB3 LEU 54 far 0 99 0 - 8.7-25.5 QD2 LEU 82 - HB3 LEU 266 far 0 68 0 - 9.3-63.4 QD2 LEU 82 - HB3 LEU 66 far 0 68 0 - 9.3-18.5 QG2 VAL 102 - HB3 LEU 66 far 0 92 0 - 9.9-48.5 Violated in 0 structures by 0.00 A. Peak 525 from c13no.peaks (1.74, 1.67, 41.96 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.95: * HG LEU 54 + HB2 LEU 54 OK 95 95 100 100 2.2-3.0 2.9=100 HG3 ARG 94 - HB2 LEU 254 far 0 55 0 - 7.4-81.2 HG LEU 82 - HB2 LEU 54 far 0 92 0 - 7.7-26.6 Violated in 0 structures by 0.00 A. Peak 526 from c13no.peaks (0.98, 1.67, 41.90 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: * QD1 LEU 54 + HB2 LEU 54 OK 98 98 100 100 2.0-3.1 3.1=100 HB2 ARG 58 - HB2 LEU 54 far 0 75 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (3.87, 1.60, 41.44 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.99: * HA LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 PRO 37 - HB3 LEU 79 far 2 100 3 - 5.3-42.2 HA THR 64 - HB3 LEU 79 far 2 97 3 - 4.9-20.5 HA LEU 79 - HB3 LEU 279 far 0 99 0 - 5.6-05.8 HB3 SER 88 - HB3 LEU 79 far 0 90 0 - 6.5-22.1 HD2 PRO 37 - HB3 LEU 79 far 0 100 0 - 6.7-42.6 HA THR 64 - HB3 LEU 279 far 0 97 0 - 7.3-92.7 HB3 SER 88 - HB3 LEU 279 far 0 90 0 - 9.6-92.0 HB2 SER 100 - HB3 LEU 279 far 0 93 0 - 9.9-68.3 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.74, 1.60, 41.39 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.0-2.8 3.1=100 QD2 LEU 79 - HB3 LEU 279 far 0 99 0 - 6.7-68.2 QD2 LEU 66 - HB3 LEU 79 far 0 85 0 - 7.9-14.9 QD2 LEU 66 - HB3 LEU 279 far 0 85 0 - 8.7-61.8 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.63, 1.60, 41.43 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 79 - HB3 LEU 279 far 0 100 0 - 7.7-69.7 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (3.87, 1.45, 41.44 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.98: * HA LEU 79 + HB2 LEU 79 OK 98 98 100 100 2.2-2.6 3.0=100 HA THR 64 - HB2 LEU 79 far 2 96 3 - 4.2-21.8 HB3 SER 88 - HB2 LEU 79 far 2 88 3 - 5.5-22.3 HD3 PRO 37 - HB2 LEU 79 far 0 99 0 - 6.1-41.6 HA LEU 79 - HB2 LEU 279 far 0 98 0 - 6.6-05.3 HD2 PRO 37 - HB2 LEU 79 far 0 99 0 - 7.6-42.1 HA THR 64 - HB2 LEU 279 far 0 96 0 - 7.9-93.3 HB3 SER 88 - HB2 LEU 279 far 0 88 0 - 8.6-91.5 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (0.74, 1.45, 41.45 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.0-2.9 3.1=100 QD2 LEU 79 - HB2 LEU 279 far 0 100 0 - 6.7-69.3 QD2 LEU 66 - HB2 LEU 79 far 0 89 0 - 7.4-15.6 QD2 LEU 66 - HB2 LEU 279 far 0 89 0 - 9.0-62.0 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (2.73, 2.71, 41.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: * HB2 ASP 44 + HB2 ASP 44 OK 60 60 - 100 Peak 540 from c13no.peaks (2.68, 2.70, 41.29 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 541 from c13no.peaks (2.55, 2.71, 41.32 ppm; 2.56 A): 1 out of 6 assignments used, quality = 0.55: * HB3 ASP 44 + HB2 ASP 44 OK 55 55 100 100 1.8-1.8 1.8=100 HB3 ASP 44 - HB2 ASP 244 far 1 55 3 - 3.7-06.4 HB3 TYR 59 - HB2 ASP 44 far 0 41 0 - 4.3-18.5 HB3 TYR 59 - HB2 ASP 244 far 0 41 0 - 7.6-01.1 HG2 GLU 91 - HB2 ASP 244 far 0 54 0 - 8.9-75.2 HB2 HIS 69 - HB2 ASP 244 far 0 52 0 - 9.7-94.9 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (4.40, 2.91, 40.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.89: * HA ASP 74 + HB3 ASP 74 OK 89 89 100 100 2.3-3.0 3.0=100 HA ARG 71 - HB3 ASP 74 far 1 53 3 - 4.4-10.0 HA ARG 71 - HB3 ASP 274 far 0 53 0 - 7.5-07.0 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (4.40, 2.74, 40.61 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.78: * HA ASP 74 + HB2 ASP 74 OK 78 78 100 100 2.4-3.0 3.0=100 HA ARG 71 - HB2 ASP 74 far 1 44 3 - 4.6-9.7 HA ARG 71 - HB2 ASP 274 far 0 44 0 - 7.1-07.1 HA ASP 74 - HB2 ASP 274 far 0 78 0 - 9.9-08.5 Violated in 0 structures by 0.00 A. Peak 552 from c13no.peaks (2.89, 2.89, 39.20 ppm; diagonal): 3 out of 3 assignments used, quality = 0.98: * HB3 TYR 101 + HB3 TYR 101 OK 80 80 - 100 HB2 ASN 38 + HB2 ASN 38 OK 79 79 - 100 HB3 ASN 65 + HB3 ASN 65 OK 44 44 - 100 Peak 553 from c13no.peaks (2.77, 2.89, 39.17 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.70: * HB3 ASN 38 + HB2 ASN 38 OK 70 70 100 100 1.8-1.8 1.8=100 HB3 ASN 38 - HB2 ASN 238 far 0 70 0 - 5.8-14.0 HG3 GLU 93 - HB2 ASN 238 far 0 61 0 - 6.4-69.3 HG3 GLU 93 - HB3 TYR 101 far 0 60 0 - 6.7-30.0 HB3 CYS 53 - HB3 TYR 101 far 0 71 0 - 7.3-51.0 HB2 ASP 74 - HB3 TYR 301 far 0 68 0 - 8.4-71.1 HB3 ASN 38 - HB3 TYR 101 far 0 69 0 - 8.8-67.0 HB2 ASP 74 - HB3 TYR 101 far 0 68 0 - 9.3-46.6 HG3 GLU 93 - HB2 ASN 38 far 0 61 0 - 9.3-59.5 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (2.89, 2.78, 39.16 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.69: * HB2 ASN 38 + HB3 ASN 38 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ASN 65 - HB3 ASN 38 far 0 64 0 - 5.7-24.2 HB2 ASN 38 - HB3 ASN 238 far 0 69 0 - 5.8-14.0 HB3 TYR 101 - HB3 ASN 38 far 0 69 0 - 8.8-67.0 HA LEU 66 - HB3 ASN 38 far 0 36 0 - 9.8-27.6 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (4.34, 2.75, 39.40 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.78: * HA ASN 65 + HB2 ASN 65 OK 78 78 100 100 2.2-3.0 3.0=100 HA ASN 65 - HB2 ASN 265 far 2 78 3 - 5.3-08.4 HA ALA 96 - HB2 ASN 65 far 1 45 3 - 5.2-48.9 HA ALA 96 - HB3 ASN 238 far 0 31 0 - 7.3-60.6 HA ASN 65 - HB3 ASN 38 far 0 56 0 - 7.6-26.4 HA ALA 96 - HB3 ASN 38 far 0 31 0 - 8.8-61.9 Violated in 0 structures by 0.00 A. Peak 556 from c13no.peaks (3.95, 1.99, 39.15 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.62: * HA ILE 61 + HB ILE 61 OK 62 62 100 100 2.2-2.5 3.0=100 HA ILE 61 - HB ILE 261 poor 15 62 33 76 3.4-03.7 8=18, 9/2.1=16, 3.0/1579=11, 3.2/558=10...(21) HA2 GLY 49 - HB ILE 261 far 2 64 3 - 4.5-03.8 HA2 GLY 49 - HB ILE 61 far 0 64 0 - 5.5-10.7 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (1.99, 1.99, 39.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: * HB ILE 61 + HB ILE 61 OK 83 83 - 100 Peak 558 from c13no.peaks (1.03, 1.99, 39.17 ppm; 3.20 A): 2 out of 5 assignments used, quality = 0.88: * QG2 ILE 61 + HB ILE 61 OK 85 85 100 100 2.1-2.1 2.1=100 QG2 ILE 61 + HB ILE 261 OK 21 85 38 65 2.0-70.1 192=17, 9/3.0=11, 3.2/8=9, 453/3.9=8...(14) HB2 LEU 66 - HB ILE 261 far 2 79 3 - 4.0-97.2 HB2 LEU 66 - HB ILE 61 far 0 79 0 - 7.1-10.4 QB ALA 95 - HB ILE 61 far 0 75 0 - 9.3-40.6 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (0.94, 1.99, 39.19 ppm; 3.39 A): 1 out of 10 assignments used, quality = 0.88: * QD1 ILE 61 + HB ILE 61 OK 88 88 100 100 2.0-3.2 3.2=100 QD1 LEU 50 - HB ILE 61 lone 4 88 35 12 1.9-10.1 10/3.0=8, 462/4.0=2, 2637/6.0=2 HG LEU 66 - HB ILE 261 far 2 88 3 - 3.3-95.2 QD1 ILE 61 - HB ILE 261 far 2 88 3 - 3.9-70.8 HB2 ARG 58 - HB ILE 261 far 1 54 3 - 4.7-98.2 QD1 LEU 50 - HB ILE 261 far 0 88 0 - 5.0-70.6 QD2 LEU 82 - HB ILE 261 far 0 49 0 - 7.9-54.1 HG LEU 66 - HB ILE 61 far 0 88 0 - 8.3-10.8 QG2 VAL 84 - HB ILE 261 far 0 73 0 - 9.7-48.2 HB2 ARG 58 - HB ILE 61 far 0 54 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 560 from c13no.peaks (3.06, 3.06, 38.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB3 TYR 87 + HB3 TYR 87 OK 65 65 - 100 Peak 561 from c13no.peaks (4.05, 1.82, 38.63 ppm; 3.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 562 from c13no.peaks (1.82, 1.82, 38.63 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 563 from c13no.peaks (1.39, 1.82, 38.62 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 564 from c13no.peaks (1.16, 1.82, 38.63 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 565 from c13no.peaks (0.80, 1.82, 38.63 ppm; 3.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 566 from c13no.peaks (3.80, 3.11, 37.33 ppm; 3.38 A): 3 out of 8 assignments used, quality = 1.00: * HA PHE 70 + HB3 PHE 70 OK 98 98 100 100 3.0-3.0 3.0=100 HA LYS 67 + HB3 PHE 70 OK 83 94 100 88 2.6-4.1 1979/2.4=38, 2189=36, 1985/4.1=25, ~575=19...(11) HA THR 68 + HB3 PHE 70 OK 20 97 25 85 4.6-6.0 3.6/491=32, 2478/643=28, 4.8/2189=18, 1891/6.0=17...(14) HA SER 63 - HB3 PHE 70 far 0 98 0 - 6.4-10.6 HB3 SER 63 - HB3 PHE 70 far 0 81 0 - 7.7-12.3 HA3 GLY 99 - HB3 PHE 270 far 0 89 0 - 8.7-68.0 HA THR 68 - HB3 PHE 270 far 0 97 0 - 8.7-08.1 HA3 GLY 99 - HB3 PHE 70 far 0 89 0 - 9.2-46.3 Violated in 0 structures by 0.00 A. Peak 568 from c13no.peaks (4.29, 2.30, 36.38 ppm; 3.48 A): 0 out of 12 assignments used, quality = 0.00: HA LEU 82 + HG3 GLU 85 far 7 91 8 - 2.7-12.2 HA ALA 96 + HG2 GLU 93 far 2 65 3 - 4.4-12.2 HA ALA 96 + HG3 GLU 285 far 0 66 0 - 6.1-86.1 HA LEU 82 + HG2 GLU 93 far 0 89 0 - 7.0-25.5 HA LEU 82 + HG2 GLU 293 far 0 89 0 - 7.1-89.2 HA ALA 96 + HG3 GLU 85 far 0 66 0 - 7.3-26.1 HA VAL 102 + HG2 GLU 93 far 0 90 0 - 7.3-32.3 HA LEU 82 + HG3 GLU 285 far 0 91 0 - 8.2-99.6 HA PRO 43 + HG2 GLU 293 far 0 73 0 - 8.7-67.3 HA GLU 40 + HG2 GLU 93 far 0 87 0 - 8.8-53.2 HA VAL 102 + HG3 GLU 85 far 0 92 0 - 9.3-41.6 HA ALA 39 + HG2 GLU 93 far 0 71 0 - 9.4-55.0 Violated in 19 structures by 4.00 A. Peak 569 from c13no.peaks (2.30, 2.30, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HG2 GLU 93 + HG2 GLU 93 OK 95 95 - 100 HG3 GLU 85 + HG3 GLU 85 OK 79 79 - 100 Peak 570 from c13no.peaks (2.05, 2.30, 36.48 ppm; 2.40 A): 2 out of 19 assignments used, quality = 0.77: * HB3 GLU 93 + HG2 GLU 93 OK 66 94 100 71 2.3-3.0 3.0=52, 3.0/234=25, 295/5.0=10, 173/5.2=10 HB2 GLU 85 + HG3 GLU 85 OK 32 56 100 57 2.2-3.0 3.0=51, 4.0/903=13 HB3 GLU 91 - HG2 GLU 93 far 2 87 3 - 3.0-9.6 HB3 GLU 91 - HG3 GLU 85 far 2 70 3 - 3.6-16.6 HB3 GLU 90 - HG2 GLU 93 far 2 66 3 - 3.0-13.6 HB3 GLU 90 - HG3 GLU 285 far 0 51 0 - 4.1-96.2 HB3 GLU 93 - HG3 GLU 285 far 0 77 0 - 4.5-93.8 HB3 GLU 93 - HG3 GLU 85 far 0 77 0 - 4.9-19.5 HB3 GLU 90 - HG3 GLU 85 far 0 51 0 - 5.5-15.7 HB3 GLU 91 - HG3 GLU 285 far 0 70 0 - 5.8-92.5 HG3 ARG 78 - HG3 GLU 285 far 0 66 0 - 6.0-99.8 HB2 GLU 85 - HG2 GLU 93 far 0 71 0 - 6.2-19.9 HB2 GLU 85 - HG2 GLU 293 far 0 71 0 - 7.1-93.3 HG3 ARG 78 - HG2 GLU 93 far 0 83 0 - 7.4-31.2 HG3 PRO 43 - HG2 GLU 293 far 0 69 0 - 7.4-65.2 HG3 ARG 78 - HG3 GLU 85 far 0 66 0 - 7.5-19.0 HB3 PRO 43 - HG2 GLU 293 far 0 79 0 - 7.7-66.3 HG2 PRO 37 - HG2 GLU 293 far 0 76 0 - 9.1-65.5 HB2 GLU 85 - HG3 GLU 285 far 0 56 0 - 9.2-03.0 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (1.98, 2.30, 36.44 ppm; 2.40 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 78 + HG3 GLU 285 far 0 61 0 - 6.0-99.8 HB3 ARG 78 + HG2 GLU 93 far 0 78 0 - 6.8-30.8 HB3 ARG 78 + HG3 GLU 85 far 0 61 0 - 7.3-18.1 HB3 PRO 37 + HG2 GLU 293 far 0 97 0 - 8.9-65.6 Violated in 20 structures by 10.50 A. Peak 572 from c13no.peaks (4.38, 2.28, 36.37 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 90 + HG2 GLU 93 poor 12 60 20 - 2.8-12.8 HA PRO 86 + HG2 GLU 93 far 1 43 3 - 5.3-17.0 HA PRO 86 + HG2 GLU 293 far 0 43 0 - 8.3-95.7 HA ASP 74 + HG2 GLU 93 far 0 54 0 - 8.3-32.2 HA SER 83 + HG2 GLU 293 far 0 40 0 - 8.8-88.7 Violated in 19 structures by 3.11 A. Peak 573 from c13no.peaks (4.21, 2.30, 36.47 ppm; 3.54 A): 2 out of 18 assignments used, quality = 0.46: HA ARG 94 + HG2 GLU 93 OK 28 98 40 71 3.3-6.6 5.4/234=26, ~173=20, 3.0/180=20, 683/3.0=19...(7) HA ALA 92 + HG2 GLU 93 OK 25 95 43 63 3.2-7.1 5.3/234=26, 3.6/1841=23, 5.8/570=15, 7.4=11...(6) HA GLN 89 - HG2 GLU 93 poor 17 78 38 58 1.9-12.5 3.6/204=43, 2421/941=26 HA VAL 84 - HG3 GLU 85 poor 16 48 58 56 3.2-6.1 3.6/903=37, ~104=15, 7.0=13, 6.4/570=6 HA ARG 94 - HG3 GLU 285 far 2 85 3 - 4.6-92.4 HA ALA 95 - HG2 GLU 93 far 2 84 3 - 4.0-9.4 HA ALA 92 - HG3 GLU 285 far 2 81 3 - 2.1-90.7 HA ALA 92 - HG3 GLU 85 far 2 81 3 - 4.2-18.8 HA GLN 89 - HG3 GLU 285 far 2 63 3 - 4.5-95.2 HA GLN 89 - HG3 GLU 85 far 0 63 0 - 5.7-14.5 HA CYS 56 - HG3 GLU 85 far 0 80 0 - 6.8-30.6 HA ARG 94 - HG3 GLU 85 far 0 85 0 - 7.7-22.2 HA VAL 84 - HG2 GLU 293 far 0 60 0 - 7.8-93.2 HA VAL 84 - HG2 GLU 93 far 0 60 0 - 8.2-21.6 HA ALA 95 - HG3 GLU 285 far 0 69 0 - 8.5-89.1 HA ALA 95 - HG3 GLU 85 far 0 69 0 - 8.6-23.0 HA CYS 56 - HG2 GLU 293 far 0 94 0 - 9.8-85.9 HA3 GLY 47 - HG2 GLU 93 far 0 87 0 - 10.0-47.4 Violated in 18 structures by 0.84 A. Peak 578 from c13no.peaks (3.60, 2.38, 34.72 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 579 from c13no.peaks (3.51, 2.38, 34.69 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 580 from c13no.peaks (2.31, 2.33, 34.57 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 581 from c13no.peaks (1.96, 2.38, 34.70 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 583 from c13no.peaks (0.91, 2.02, 34.50 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 584 from c13no.peaks (3.02, 1.60, 34.45 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.86: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 100 100 2.1-3.5 3.6=100 HB3 TYR 87 - HB2 ARG 252 far 0 59 0 - 7.8-81.9 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (4.15, 2.56, 34.10 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.97: * HA GLN 81 + HG3 GLN 81 OK 97 97 100 100 2.1-3.8 3.9=96, 2214/1.8=58, 2.9/512=55, 2217/3.4=48...(9) HA ARG 78 - HG3 GLN 81 poor 17 62 80 33 2.0-6.2 2589/3.0=14, 2427/2210=13, 2214/1.8=9, 538/5.3=2 HA GLU 93 - HG3 GLN 81 far 2 85 3 - 4.3-29.2 HA LYS 80 - HG3 GLN 81 far 0 72 0 - 5.7-7.1 HA LYS 80 - HG3 GLN 281 far 0 72 0 - 6.6-06.2 HA GLU 91 - HG3 GLN 81 far 0 94 0 - 6.9-28.4 HA GLN 81 - HG3 GLN 281 far 0 97 0 - 7.1-08.7 HA GLU 93 - HG3 GLN 281 far 0 85 0 - 8.5-91.7 HA ALA 55 - HG3 GLN 81 far 0 88 0 - 9.0-23.3 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (2.56, 2.56, 34.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HG3 GLN 81 + HG3 GLN 81 OK 93 93 - 100 Peak 588 from c13no.peaks (2.39, 2.57, 34.08 ppm; 2.62 A): 1 out of 5 assignments used, quality = 0.91: * HG2 GLN 81 + HG3 GLN 81 OK 91 91 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HG3 GLN 81 far 2 92 3 - 3.9-27.4 HG3 GLN 89 - HG3 GLN 81 far 0 92 0 - 5.3-27.5 HG3 GLN 89 - HG3 GLN 281 far 0 92 0 - 6.5-95.0 HG2 GLN 89 - HG3 GLN 281 far 0 92 0 - 7.0-94.7 Violated in 0 structures by 0.00 A. Peak 589 from c13no.peaks (2.25, 2.57, 34.11 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.93: * HB3 GLN 81 + HG3 GLN 81 OK 93 93 100 100 2.2-3.0 3.0=100 HB3 PRO 86 - HG3 GLN 81 far 1 54 3 - 4.2-19.0 HB3 PRO 86 - HG3 GLN 281 far 0 54 0 - 7.3-00.0 HB3 GLN 81 - HG3 GLN 281 far 0 93 0 - 8.2-08.6 Violated in 0 structures by 0.00 A. Peak 590 from c13no.peaks (2.21, 2.57, 34.09 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 86 + HG3 GLN 81 far 2 86 3 - 4.2-19.0 HB3 PRO 86 + HG3 GLN 281 far 0 86 0 - 7.3-00.0 Violated in 20 structures by 10.30 A. Peak 591 from c13no.peaks (4.33, 2.44, 34.09 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 592 from c13no.peaks (2.44, 2.44, 33.98 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 593 from c13no.peaks (2.13, 2.43, 34.01 ppm; 2.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 597 from c13no.peaks (2.56, 2.39, 34.11 ppm; 2.84 A): 1 out of 15 assignments used, quality = 0.95: * HG3 GLN 81 + HG2 GLN 81 OK 95 95 100 100 1.8-1.8 1.8=100 HG2 GLU 91 - HG3 GLN 89 far 5 97 5 - 2.1-10.4 HG2 GLU 91 - HG2 GLN 89 far 5 97 5 - 2.3-9.2 HG2 GLU 91 - HG2 GLN 289 far 2 97 3 - 3.3-00.2 HG3 GLN 81 - HG2 GLN 89 far 2 97 3 - 3.9-27.4 HG2 GLU 91 - HG3 GLN 289 far 0 97 0 - 4.6-99.1 HG3 GLN 81 - HG3 GLN 89 far 0 97 0 - 5.3-27.5 HB3 ASP 44 - HG3 GLN 289 far 0 97 0 - 5.5-75.6 HG3 GLN 81 - HG3 GLN 289 far 0 97 0 - 6.5-95.0 HB3 ASP 44 - HG2 GLN 289 far 0 97 0 - 6.6-75.3 HG3 GLN 81 - HG2 GLN 289 far 0 97 0 - 7.0-94.7 HG2 GLU 91 - HG2 GLN 81 far 0 95 0 - 7.2-25.9 HG2 GLU 91 - HG2 GLN 281 far 0 95 0 - 8.4-93.2 HB2 HIS 69 - HG2 GLN 89 far 0 98 0 - 8.8-36.3 HB2 HIS 69 - HG3 GLN 89 far 0 98 0 - 9.0-36.3 Violated in 0 structures by 0.00 A. Peak 599 from c13no.peaks (3.80, 3.81, 75.18 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 600 from c13no.peaks (1.95, 2.44, 33.79 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 602 from c13no.peaks (2.02, 2.05, 33.65 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 603 from c13no.peaks (2.60, 2.07, 74.90 ppm; 3.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 604 from c13no.peaks (2.55, 2.07, 74.77 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 605 from c13no.peaks (1.89, 1.89, 33.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HB VAL 102 + HB VAL 102 OK 98 98 - 100 Peak 606 from c13no.peaks (0.88, 1.90, 33.60 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 102 + HB VAL 102 OK 99 99 100 100 2.1-2.1 2.1=100 QG1 VAL 102 + HB VAL 102 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 82 - HB VAL 102 far 0 74 0 - 6.9-43.7 QD2 LEU 54 - HB VAL 102 far 0 98 0 - 7.1-45.8 HB2 LEU 45 - HB VAL 302 far 0 99 0 - 8.6-44.5 Violated in 0 structures by 0.00 A. Peak 607 from c13no.peaks (4.29, 1.89, 33.39 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.83: * HA VAL 102 + HB VAL 102 OK 83 83 100 100 2.4-3.0 3.0=100 HA ALA 39 - HB VAL 102 far 0 72 0 - 5.6-73.6 HA GLU 40 - HB VAL 302 far 0 83 0 - 7.4-43.8 HA GLU 40 - HB VAL 102 far 0 83 0 - 7.6-72.0 HA ALA 96 - HB VAL 302 far 0 67 0 - 7.9-78.4 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (2.35, 2.36, 74.53 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 609 from c13no.peaks (2.66, 2.17, 33.01 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: * HG3 MET 98 + HB3 MET 98 OK 97 97 100 100 2.6-3.0 3.0=100 HB2 CYS 56 - HB3 MET 98 far 2 80 3 - 3.5-53.8 HB2 CYS 56 - HB VAL 284 far 0 50 0 - 7.2-93.8 HB2 CYS 56 - HB VAL 84 far 0 50 0 - 8.0-27.1 Violated in 0 structures by 0.00 A. Peak 610 from c13no.peaks (2.56, 2.15, 33.04 ppm; 5.01 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLU 91 + HB VAL 84 far 3 46 8 - 3.9-20.3 HG3 GLN 81 + HB VAL 84 far 2 48 5 - 5.6-12.4 HG2 GLU 91 + HB3 MET 298 far 2 81 3 - 5.3-91.5 HB3 ASP 44 + HB3 MET 298 far 2 79 3 - 5.1-56.3 HG2 GLU 91 + HB VAL 284 far 1 46 3 - 3.4-88.5 HG3 GLN 81 + HB VAL 284 far 0 48 0 - 6.9-06.3 HG2 GLU 91 + HB3 MET 98 far 0 81 0 - 8.4-22.4 HB2 HIS 69 + HB3 MET 98 far 0 83 0 - 9.3-51.2 Violated in 18 structures by 3.06 A. Peak 611 from c13no.peaks (2.17, 2.17, 33.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 98 + HB3 MET 98 OK 100 100 - 100 HB VAL 84 + HB VAL 84 OK 74 74 - 100 Peak 612 from c13no.peaks (4.24, 2.16, 33.08 ppm; 3.65 A): 1 out of 18 assignments used, quality = 0.73: * HA VAL 84 + HB VAL 84 OK 73 73 100 100 2.2-3.0 3.0=100 HA ARG 94 - HB VAL 284 far 0 43 0 - 5.6-90.5 HA PRO 43 - HB3 MET 298 far 0 70 0 - 5.7-52.0 HA ALA 95 - HB3 MET 98 far 0 88 0 - 5.9-11.8 HA VAL 84 - HB VAL 284 far 0 73 0 - 6.2-01.8 HA GLN 89 - HB VAL 284 far 0 67 0 - 6.7-93.1 HA ALA 95 - HB VAL 284 far 0 64 0 - 7.4-87.3 HB2 SER 72 - HB3 MET 98 far 0 87 0 - 7.5-44.6 HB2 SER 72 - HB3 MET 298 far 0 87 0 - 7.9-78.7 HA ARG 94 - HB3 MET 98 far 0 63 0 - 8.0-15.7 HB3 SER 72 - HB3 MET 98 far 0 70 0 - 8.1-44.7 HA GLN 89 - HB VAL 84 far 0 67 0 - 8.1-16.3 HA ALA 95 - HB3 MET 298 far 0 88 0 - 8.8-90.2 HA ALA 95 - HB VAL 84 far 0 64 0 - 8.9-26.5 HB3 SER 72 - HB3 MET 298 far 0 70 0 - 9.4-79.5 HA ARG 94 - HB VAL 84 far 0 43 0 - 9.5-25.2 HA HIS 69 - HB3 MET 298 far 0 97 0 - 9.6-71.9 HA GLN 89 - HB3 MET 98 far 0 92 0 - 9.6-23.0 Violated in 0 structures by 0.00 A. Peak 613 from c13no.peaks (4.18, 2.11, 33.11 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 614 from c13no.peaks (2.10, 2.11, 32.99 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 615 from c13no.peaks (0.95, 2.12, 32.99 ppm; 3.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 616 from c13no.peaks (2.66, 2.08, 74.44 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 617 from c13no.peaks (4.26, 1.83, 33.23 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 618 from c13no.peaks (3.02, 1.82, 33.22 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 619 from c13no.peaks (1.85, 1.84, 33.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 620 from c13no.peaks (1.77, 1.82, 33.22 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 621 from c13no.peaks (1.71, 1.83, 33.21 ppm; 2.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 622 from c13no.peaks (1.44, 1.82, 33.19 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 623 from c13no.peaks (4.43, 2.11, 32.85 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 624 from c13no.peaks (0.99, 2.11, 32.84 ppm; 3.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 625 from c13no.peaks (2.18, 2.62, 32.41 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 626 from c13no.peaks (2.65, 2.59, 32.43 ppm; 2.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 627 from c13no.peaks (4.29, 2.34, 32.50 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.71: * HA PRO 43 + HB2 PRO 43 OK 71 71 100 100 2.3-2.3 2.3=100 HA PRO 43 - HB2 PRO 243 far 2 71 3 - 2.4-05.2 HA ALA 39 - HB2 PRO 243 far 0 85 0 - 4.7-04.2 HA ALA 39 - HB2 PRO 43 far 0 85 0 - 5.5-12.1 HA GLU 40 - HB2 PRO 43 far 0 95 0 - 6.8-10.8 HA GLU 40 - HB2 PRO 243 far 0 95 0 - 8.9-01.1 HA VAL 102 - HB2 PRO 243 far 0 95 0 - 9.5-37.8 Violated in 0 structures by 0.00 A. Peak 628 from c13no.peaks (3.86, 2.32, 32.41 ppm; 3.27 A): 4 out of 16 assignments used, quality = 0.94: * HD3 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.0-3.9 3.0=100 HD2 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.9-4.0 3.0=100 HD2 PRO 43 + HB2 PRO 43 OK 43 43 100 100 3.0-3.9 3.0=100 HD2 PRO 43 + HB2 PRO 37 OK 31 48 65 99 2.6-15.2 2.3/763=81, 1.8/630=62, 398=53, ~2052=35...(12) HD3 PRO 37 - HB2 PRO 43 poor 11 56 20 - 3.7-16.1 HD3 PRO 37 - HB2 PRO 237 far 2 62 3 - 3.9-13.7 HD2 PRO 37 - HB2 PRO 237 far 2 62 3 - 4.3-14.3 HD2 PRO 37 - HB2 PRO 43 far 1 56 3 - 4.5-15.1 HD3 PRO 37 - HB2 PRO 243 far 1 56 3 - 4.6-10.7 HB2 SER 100 - HB2 PRO 243 far 1 51 3 - 3.9-44.3 HD2 PRO 43 - HB2 PRO 237 far 1 48 3 - 4.5-10.3 HD2 PRO 43 - HB2 PRO 243 far 1 43 3 - 4.0-05.8 HD2 PRO 37 - HB2 PRO 243 far 0 56 0 - 5.4-09.9 HA LEU 79 - HB2 PRO 37 far 0 59 0 - 6.5-41.0 HB2 SER 100 - HB2 PRO 37 far 0 57 0 - 6.8-63.8 HB2 SER 100 - HB2 PRO 43 far 0 51 0 - 8.7-62.8 Violated in 1 structures by 0.00 A. Peak 630 from c13no.peaks (3.66, 2.31, 32.37 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.47: HD3 PRO 43 + HB2 PRO 37 OK 47 61 78 99 1.9-15.4 2.3/763=89, 2052/2.3=69, 1.8/398=44, ~760=37...(10) HD3 PRO 43 - HB2 PRO 237 far 3 61 5 - 3.6-09.8 HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 5.7-22.1 HA3 GLY 49 - HB2 PRO 237 far 0 65 0 - 9.3-05.5 Violated in 15 structures by 2.32 A. Peak 631 from c13no.peaks (2.32, 2.32, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 0.81: * HB2 PRO 37 + HB2 PRO 37 OK 75 75 - 100 HB2 PRO 43 + HB2 PRO 43 OK 24 24 - 100 Peak 632 from c13no.peaks (2.03, 2.32, 32.34 ppm; 2.40 A): 4 out of 18 assignments used, quality = 0.98: * HG2 PRO 37 + HB2 PRO 37 OK 80 80 100 100 2.3-3.0 2.3=100 HG3 PRO 43 + HB2 PRO 37 OK 57 79 73 99 1.8-17.5 763=97, 760/2.3=35, 2.3/630=27, 2.3/398=17...(9) HB3 PRO 43 + HB2 PRO 43 OK 50 50 100 100 1.8-1.8 1.8=100 HG3 PRO 43 + HB2 PRO 43 OK 49 49 100 100 2.3-3.0 2.3=100 HB3 PRO 43 - HB2 PRO 37 poor 18 81 30 76 2.9-18.0 2.3/763=48, 3.0/630=23, 3.0/398=14, ~760=14...(6) HG2 PRO 37 - HB2 PRO 43 far 6 50 13 - 2.5-16.0 HB3 PRO 43 - HB2 PRO 237 far 2 81 3 - 3.1-08.6 HG2 PRO 37 - HB2 PRO 237 far 2 80 3 - 3.8-13.5 HG3 PRO 43 - HB2 PRO 237 far 2 79 3 - 2.3-10.2 HG3 PRO 43 - HB2 PRO 243 far 1 49 3 - 2.9-07.6 HB3 PRO 43 - HB2 PRO 243 far 0 50 0 - 4.0-06.2 HG2 PRO 37 - HB2 PRO 243 far 0 50 0 - 4.5-09.0 HG3 PRO 46 - HB2 PRO 243 far 0 49 0 - 5.7-99.8 HG3 PRO 46 - HB2 PRO 43 far 0 49 0 - 6.3-13.0 HG3 PRO 46 - HB2 PRO 237 far 0 79 0 - 6.3-04.4 HB3 GLU 91 - HB2 PRO 37 far 0 81 0 - 7.7-58.1 HG3 ARG 78 - HB2 PRO 37 far 0 81 0 - 8.6-42.3 HG3 PRO 46 - HB2 PRO 37 far 0 79 0 - 9.2-23.2 Violated in 0 structures by 0.00 A. Peak 633 from c13no.peaks (1.92, 2.32, 32.37 ppm; 2.40 A): 2 out of 19 assignments used, quality = 0.79: * HG3 PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-3.0 2.3=100 HG2 PRO 43 + HB2 PRO 43 OK 27 27 100 100 2.3-3.0 2.3=100 HG2 PRO 43 - HB2 PRO 37 poor 20 38 53 - 2.7-17.2 HG3 PRO 37 - HB2 PRO 43 far 8 53 15 - 1.9-17.4 HG3 PRO 37 - HB2 PRO 237 far 2 72 3 - 2.5-13.6 HG2 PRO 43 - HB2 PRO 237 far 1 38 3 - 2.9-10.3 HG2 PRO 43 - HB2 PRO 243 far 1 27 3 - 2.0-07.7 HB2 LYS 80 - HB2 PRO 37 far 0 72 0 - 4.1-44.3 HG3 PRO 37 - HB2 PRO 243 far 0 53 0 - 4.3-10.5 HB3 LYS 80 - HB2 PRO 37 far 0 72 0 - 4.9-45.6 HB3 LYS 76 - HB2 PRO 37 far 0 58 0 - 5.4-37.1 HB2 GLU 40 - HB2 PRO 43 far 0 38 0 - 6.1-11.5 HB2 GLU 40 - HB2 PRO 37 far 0 53 0 - 6.1-12.1 HB3 LYS 77 - HB2 PRO 37 far 0 68 0 - 6.8-43.2 HB2 GLU 40 - HB2 PRO 243 far 0 38 0 - 8.0-03.3 HB2 ARG 78 - HB2 PRO 37 far 0 42 0 - 8.2-41.8 HB2 GLU 40 - HB2 PRO 237 far 0 53 0 - 8.9-07.6 HB3 LYS 67 - HB2 PRO 37 far 0 49 0 - 9.2-33.0 HB3 LYS 73 - HB2 PRO 37 far 0 70 0 - 9.6-42.2 Violated in 4 structures by 0.04 A. Peak 635 from c13no.peaks (3.87, 1.94, 32.40 ppm; 3.82 A): 0 out of 18 assignments used, quality = 0.00: HA LEU 79 + HB2 LYS 280 far 4 57 8 - 3.0-02.1 HA LEU 79 + HB3 LYS 280 far 1 57 3 - 4.7-02.7 HD3 PRO 37 + HB2 LYS 80 far 1 53 3 - 4.3-46.6 HA LEU 79 + HB3 LYS 80 far 0 57 0 - 5.4-6.2 HA LEU 79 + HB2 LYS 80 far 0 57 0 - 5.4-6.2 HD3 PRO 37 + HB3 LYS 80 far 0 53 0 - 5.9-48.0 HD2 PRO 37 + HB2 LYS 80 far 0 53 0 - 5.9-47.0 HB3 SER 88 + HB2 LYS 73 far 0 88 0 - 7.4-25.8 HD2 PRO 37 + HB3 LYS 80 far 0 53 0 - 7.4-48.4 HB2 SER 100 + HB2 LYS 73 far 0 72 0 - 7.6-47.4 HB3 SER 88 + HB3 LYS 80 far 0 52 0 - 8.4-19.6 HA THR 64 + HB2 LYS 73 far 0 80 0 - 9.0-19.1 HA THR 64 + HB2 LYS 80 far 0 46 0 - 9.2-23.7 HB3 SER 88 + HB2 LYS 80 far 0 52 0 - 9.5-20.3 HA THR 64 + HB3 LYS 80 far 0 46 0 - 9.7-24.4 HB3 SER 88 + HB2 LYS 280 far 0 52 0 - 9.8-96.2 HA THR 64 + HB2 LYS 280 far 0 46 0 - 9.9-93.3 HA LEU 79 + HB2 LYS 273 far 0 93 0 - 10.0-05.2 Violated in 20 structures by 1.16 A. Peak 637 from c13no.peaks (2.04, 1.94, 32.35 ppm; 2.40 A): 0 out of 35 assignments used, quality = 0.00: HB2 GLU 85 + HB3 LYS 80 far 0 54 0 - 4.4-14.5 HB3 GLU 93 + HB2 LYS 73 far 0 66 0 - 5.1-32.5 HG3 ARG 78 + HB2 LYS 273 far 0 71 0 - 5.2-06.1 HB2 GLU 85 + HB2 LYS 80 far 0 54 0 - 5.2-13.9 HG3 ARG 78 + HB2 LYS 80 far 0 62 0 - 5.6-8.3 HB3 GLU 93 + HB3 LYS 80 far 0 57 0 - 5.8-26.8 HG2 PRO 37 + HB2 LYS 80 far 0 57 0 - 5.9-46.0 HB3 GLU 91 + HB3 LYS 80 far 0 64 0 - 6.1-23.5 HG3 ARG 78 + HB3 LYS 80 far 0 62 0 - 6.2-7.8 HB3 GLU 93 + HB3 LYS 73 far 0 37 0 - 6.5-32.8 HG3 ARG 78 + HB2 LYS 280 far 0 62 0 - 6.7-04.5 HG3 ARG 78 + HB3 LYS 273 far 0 41 0 - 6.8-06.8 HB3 GLU 93 + HB2 LYS 80 far 0 57 0 - 7.0-27.7 HG2 PRO 37 + HB3 LYS 80 far 0 57 0 - 7.0-47.4 HB3 GLU 93 + HB2 LYS 273 far 0 66 0 - 7.3-88.0 HG3 ARG 78 + HB3 LYS 73 far 0 41 0 - 7.3-9.6 HB3 GLU 91 + HB2 LYS 80 far 0 64 0 - 7.4-24.7 HB3 GLU 90 + HB2 LYS 73 far 0 59 0 - 7.6-28.5 HG3 ARG 78 + HB2 LYS 73 far 0 71 0 - 7.9-10.1 HG3 ARG 78 + HB3 LYS 280 far 0 62 0 - 8.0-04.0 HB3 GLU 91 + HB2 LYS 73 far 0 74 0 - 8.2-31.4 HB3 GLU 91 + HB3 LYS 280 far 0 64 0 - 8.2-92.0 HB2 GLU 85 + HB2 LYS 280 far 0 54 0 - 8.3-01.2 HB3 GLU 91 + HB2 LYS 280 far 0 64 0 - 8.5-90.7 HG2 PRO 37 + HB2 LYS 73 far 0 66 0 - 8.6-43.1 HB2 GLU 85 + HB2 LYS 73 far 0 63 0 - 8.7-23.3 HB2 GLU 85 + HB3 LYS 280 far 0 54 0 - 8.7-02.6 HB3 GLU 93 + HB3 LYS 273 far 0 37 0 - 9.0-88.5 HB3 GLU 90 + HB3 LYS 73 far 0 33 0 - 9.0-29.1 HB3 GLU 90 + HB2 LYS 80 far 0 50 0 - 9.1-23.8 HB3 GLU 90 + HB2 LYS 280 far 0 50 0 - 9.5-94.4 HB3 GLU 90 + HB3 LYS 80 far 0 50 0 - 9.8-23.9 HB3 GLU 93 + HB2 LYS 280 far 0 57 0 - 9.8-89.9 HB3 GLU 91 + HB3 LYS 73 far 0 43 0 - 9.9-31.0 HB3 GLU 93 + HB3 LYS 280 far 0 57 0 - 9.9-90.9 Violated in 20 structures by 3.22 A. Peak 638 from c13no.peaks (4.43, 1.93, 32.36 ppm; 3.01 A): 0 out of 39 assignments used, quality = 0.00: HA ARG 71 + HB3 LYS 76 far 1 57 3 - 2.9-10.7 HA SER 72 + HB3 LYS 76 far 1 30 3 - 3.6-9.3 HA PRO 86 + HB3 LYS 76 far 1 30 3 - 3.8-18.3 HA PRO 37 + HB3 LYS 76 far 0 59 0 - 4.6-37.7 HA SER 72 + HB3 LYS 73 far 0 37 0 - 4.7-6.6 HA PRO 86 + HB3 LYS 80 far 0 52 0 - 4.8-15.2 HA SER 72 + HB2 LYS 73 far 0 35 0 - 4.9-5.8 HA SER 83 + HB3 LYS 80 far 0 56 0 - 5.2-8.0 HA SER 83 + HB2 LYS 80 far 0 56 0 - 5.5-8.6 HA PRO 86 + HB2 LYS 80 far 0 52 0 - 5.5-15.4 HA ARG 71 + HB3 LYS 73 far 0 69 0 - 5.6-9.1 HB3 SER 100 + HB3 LYS 77 far 0 41 0 - 5.7-46.2 HA PRO 37 + HB2 LYS 80 far 0 91 0 - 5.9-43.0 HA ARG 71 + HB2 LYS 73 far 0 65 0 - 6.7-8.9 HA PRO 37 + HB3 LYS 80 far 0 91 0 - 6.9-44.4 HA ARG 71 + HB3 LYS 77 far 0 40 0 - 6.9-13.3 HA ARG 71 + HB3 LYS 276 far 0 57 0 - 7.0-02.9 HA SER 83 + HB2 LYS 280 far 0 56 0 - 7.1-02.9 HA PRO 86 + HB3 LYS 276 far 0 30 0 - 7.2-91.7 HA PRO 86 + HB2 LYS 280 far 0 52 0 - 7.2-97.1 HB3 SER 100 + HB3 LYS 73 far 0 71 0 - 7.3-48.7 HA SER 72 + HB3 LYS 77 far 0 20 0 - 7.4-10.3 HB3 SER 100 + HB2 LYS 73 far 0 67 0 - 7.9-47.1 HA ARG 71 + HB3 LYS 273 far 0 69 0 - 8.1-06.9 HA PRO 86 + HB3 LYS 280 far 0 52 0 - 8.1-98.3 HA PRO 86 + HB3 LYS 77 far 0 20 0 - 8.2-19.5 HA PRO 37 + HB3 LYS 77 far 0 42 0 - 8.2-41.7 HA PRO 86 + HB2 LYS 73 far 0 35 0 - 8.3-23.3 HA SER 83 + HB3 LYS 280 far 0 56 0 - 8.4-03.7 HA SER 72 + HB2 LYS 273 far 0 35 0 - 8.5-07.4 HA SER 72 + HB3 LYS 273 far 0 37 0 - 8.6-08.2 HA SER 83 + HB3 LYS 276 far 0 33 0 - 8.7-01.0 HA SER 83 + HB3 LYS 76 far 0 33 0 - 8.7-12.7 HA ARG 71 + HB2 LYS 273 far 0 65 0 - 8.7-06.0 HA PRO 37 + HB2 LYS 73 far 0 67 0 - 9.1-40.6 HA ARG 71 + HB2 LYS 80 far 0 89 0 - 9.1-17.1 HA SER 72 + HB2 LYS 80 far 0 52 0 - 9.5-14.6 HA PRO 86 + HB3 LYS 73 far 0 37 0 - 9.7-23.4 HA ARG 71 + HB3 LYS 277 far 0 40 0 - 9.8-02.9 Violated in 19 structures by 1.21 A. Peak 639 from c13no.peaks (4.03, 1.91, 32.51 ppm; 2.99 A): 5 out of 14 assignments used, quality = 1.00: * HA LYS 73 + HB3 LYS 73 OK 99 100 100 99 2.5-3.0 3.0=99 HA LYS 73 + HB3 LYS 76 OK 35 93 60 63 3.7-5.5 2184/3.7=25, 1440=24, 2282/3.0=13, 2682/3.8=11...(7) HA LYS 77 + HB2 LYS 80 OK 35 79 95 47 2.0-4.1 2266=20, 547/4.0=14, 2266/1.8=10, 2691/3.8=5...(8) HA LYS 77 + HB3 LYS 76 OK 28 93 40 76 3.9-5.7 2312/3.7=24, 3.0/824=23, 2266=15, 203/4.8=13...(13) HA LYS 77 + HB3 LYS 80 OK 25 79 75 42 2.5-5.2 547/4.0=14, 2266=14, 2266/1.8=13, 2691/3.8=5...(6) HA LYS 77 - HB3 LYS 73 far 0 100 0 - 4.8-8.4 HA LYS 73 - HB2 LYS 80 far 0 79 0 - 5.5-11.2 HA LYS 73 - HB3 LYS 80 far 0 79 0 - 6.7-12.0 HA3 GLY 97 - HB3 LYS 273 far 0 80 0 - 8.2-78.2 HA3 GLY 97 - HB3 LYS 73 far 0 80 0 - 8.4-42.5 HA LYS 77 - HB2 LYS 280 far 0 79 0 - 9.0-04.1 HA LYS 73 - HB3 LYS 276 far 0 93 0 - 9.2-06.6 HA LYS 77 - HB3 LYS 276 far 0 93 0 - 9.6-00.6 HA LYS 77 - HB3 LYS 280 far 0 79 0 - 9.9-03.5 Violated in 0 structures by 0.00 A. Peak 640 from c13no.peaks (3.71, 1.89, 32.38 ppm; 3.31 A): 1 out of 9 assignments used, quality = 0.78: * HA LYS 76 + HB3 LYS 76 OK 78 78 100 100 2.3-3.0 3.0=100 HA LYS 76 - HB3 LYS 67 far 5 63 8 - 3.6-15.3 HA LYS 76 - HB2 LYS 80 far 4 45 10 - 4.8-7.8 HA LYS 76 - HB3 LYS 267 far 2 63 3 - 3.8-97.5 HA LYS 76 - HB3 LYS 80 far 0 45 0 - 5.3-8.7 HA LYS 76 - HB3 LYS 73 far 0 46 0 - 7.4-8.5 HA LYS 76 - HB3 LYS 276 far 0 78 0 - 8.4-01.8 HA LYS 76 - HB2 LYS 280 far 0 45 0 - 8.6-99.7 HA LYS 76 - HB3 LYS 280 far 0 45 0 - 9.7-99.2 Violated in 0 structures by 0.00 A. Peak 641 from c13no.peaks (3.66, 1.91, 32.32 ppm; 3.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 642 from c13no.peaks (2.99, 1.91, 32.43 ppm; 4.30 A): 6 out of 37 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 92 93 100 99 2.9-5.3 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(18) HE3 LYS 80 + HB2 LYS 80 OK 92 93 100 99 2.6-4.6 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(18) HE3 LYS 76 + HB3 LYS 76 OK 65 66 100 98 1.8-5.2 4.8=70, 2261/4.5=34, ~2683=29, ~1447=28...(15) HB2 HIS 75 + HB3 LYS 76 OK 44 69 75 85 4.2-7.1 2028/3.7=51, 6.9=24, 835/4.5=21, 517/7.1=18...(8) HE3 LYS 67 + HB3 LYS 67 OK 42 46 100 93 2.4-4.9 4.9=67, ~714=32, ~1234=30, 1229/3.0=27...(10) HE3 LYS 76 + HB3 LYS 73 OK 30 72 93 46 3.7-5.8 2678/6.2=31, ~2682=15, ~2282=7 HG SER 63 - HB3 LYS 67 poor 17 34 50 - 4.0-7.6 HE3 LYS 80 - HB3 LYS 76 far 11 91 13 - 4.3-12.7 HE3 LYS 67 - HB3 LYS 76 far 11 87 13 - 2.3-18.0 HE3 LYS 76 - HB3 LYS 80 far 10 68 15 - 3.1-10.2 HE3 LYS 76 - HB2 LYS 80 lone 3 68 40 10 2.3-8.7 203/639=7, 2261/2263=3 HE3 LYS 67 - HB3 LYS 276 far 2 87 3 - 5.1-96.1 HG SER 63 - HB3 LYS 76 far 2 69 3 - 4.7-20.3 HB2 HIS 75 - HB3 LYS 67 far 2 34 5 - 4.9-10.0 HD2 ARG 94 - HB3 LYS 76 far 2 66 3 - 5.3-30.9 HB2 HIS 75 - HB3 LYS 267 far 1 34 3 - 5.6-02.0 HB2 HIS 75 - HB3 LYS 73 far 0 74 0 - 6.4-8.4 HE3 LYS 76 - HB3 LYS 67 far 0 33 0 - 6.5-16.5 HE3 LYS 80 - HB3 LYS 73 far 0 96 0 - 6.6-14.2 HE3 LYS 67 - HB2 LYS 80 far 0 88 0 - 6.6-23.0 HE3 LYS 67 - HB3 LYS 80 far 0 88 0 - 7.2-24.0 HG SER 63 - HB3 LYS 73 far 0 74 0 - 7.3-20.9 HB2 HIS 75 - HB3 LYS 273 far 0 74 0 - 7.4-05.1 HB2 HIS 75 - HB3 LYS 276 far 0 69 0 - 7.7-01.2 HD2 ARG 94 - HB2 LYS 80 far 0 68 0 - 8.1-31.3 HE3 LYS 67 - HB3 LYS 73 far 0 92 0 - 8.2-18.2 HB2 HIS 75 - HB2 LYS 80 far 0 70 0 - 8.4-11.2 HE3 LYS 76 - HB3 LYS 267 far 0 33 0 - 8.7-98.8 HE3 LYS 67 - HB2 LYS 280 far 0 88 0 - 8.7-92.8 HD2 ARG 94 - HB3 LYS 73 far 0 72 0 - 9.0-34.6 HB2 HIS 75 - HB3 LYS 80 far 0 70 0 - 9.5-12.1 HG SER 63 - HB3 LYS 276 far 0 69 0 - 9.5-94.5 HE3 LYS 80 - HB3 LYS 67 far 0 49 0 - 9.5-21.8 HD2 ARG 94 - HB3 LYS 80 far 0 68 0 - 9.6-31.8 HE3 LYS 76 - HB3 LYS 280 far 0 68 0 - 9.8-01.9 HG SER 63 - HB3 LYS 80 far 0 70 0 - 9.9-26.1 HE3 LYS 76 - HB3 LYS 276 far 0 66 0 - 10.0-03.8 Violated in 0 structures by 0.00 A. Peak 643 from c13no.peaks (2.31, 1.93, 32.35 ppm; 2.40 A): 0 out of 24 assignments used, quality = 0.00: HG3 GLU 85 + HB3 LYS 80 far 2 86 3 - 3.4-14.5 HG3 GLU 85 + HB3 LYS 76 far 1 54 3 - 3.2-18.2 HB2 PRO 37 + HB2 LYS 80 far 0 87 0 - 4.1-44.3 HG2 GLU 93 + HB3 LYS 80 far 0 92 0 - 4.5-25.5 HG3 GLU 85 + HB2 LYS 80 far 0 86 0 - 4.6-14.3 HB2 PRO 37 + HB3 LYS 80 far 0 87 0 - 4.9-45.6 HB2 PRO 37 + HB3 LYS 76 far 0 55 0 - 5.4-37.1 HG2 GLU 93 + HB2 LYS 80 far 0 92 0 - 5.7-26.9 HG2 GLU 93 + HB3 LYS 76 far 0 60 0 - 6.4-30.6 HG2 GLU 93 + HB3 LYS 276 far 0 60 0 - 6.5-86.4 HB2 PRO 37 + HB3 LYS 77 far 0 41 0 - 6.8-43.2 HG3 GLU 85 + HB3 LYS 77 far 0 40 0 - 7.0-18.9 HG2 GLU 93 + HB3 LYS 77 far 0 45 0 - 7.1-30.9 HG2 GLU 93 + HB2 LYS 73 far 0 62 0 - 7.1-32.3 HB2 PRO 37 + HB2 LYS 73 far 0 57 0 - 8.3-41.7 HG3 GLU 85 + HB2 LYS 73 far 0 56 0 - 8.4-22.3 HG2 GLU 93 + HB3 LYS 73 far 0 69 0 - 8.5-31.5 HG3 GLU 85 + HB3 LYS 280 far 0 86 0 - 8.7-01.2 HG3 GLU 85 + HB3 LYS 276 far 0 54 0 - 8.8-93.7 HG3 GLU 85 + HB2 LYS 280 far 0 86 0 - 8.8-99.9 HG2 GLU 93 + HB2 LYS 273 far 0 62 0 - 9.3-88.9 HB2 PRO 37 + HB3 LYS 73 far 0 65 0 - 9.6-42.2 HG2 GLU 93 + HB2 LYS 280 far 0 92 0 - 9.7-91.6 HG3 GLU 85 + HB3 LYS 73 far 0 63 0 - 9.8-21.4 Violated in 20 structures by 5.77 A. Peak 644 from c13no.peaks (1.91, 1.91, 32.41 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HB2 LYS 80 OK 96 96 - 100 * HB3 LYS 80 + HB3 LYS 80 OK 96 96 - 100 HB3 LYS 73 + HB3 LYS 73 OK 93 93 - 100 HB3 LYS 76 + HB3 LYS 76 OK 80 80 - 100 HB3 LYS 67 + HB3 LYS 67 OK 39 39 - 100 Peak 645 from c13no.peaks (1.68, 1.89, 32.46 ppm; 2.72 A): 4 out of 45 assignments used, quality = 0.99: * HG3 LYS 76 + HB3 LYS 76 OK 87 92 100 94 2.2-3.0 3.0=78, 1922/3.7=18, 169/3.0=18, ~170=16...(16) HD3 LYS 76 + HB3 LYS 76 OK 73 89 100 82 2.5-3.8 3.8=35, 828/3.0=20, ~2683=14, ~1447=12...(15) HG3 LYS 73 + HB3 LYS 73 OK 54 59 100 93 2.3-2.9 2.9=81, 3.0/1436=22, 4.2/1440=13, 408/3.7=11...(10) HD3 LYS 67 + HB3 LYS 67 OK 36 45 100 79 2.0-3.4 3.5=46, 714/3.0=23, 1980/3.9=12, ~162=10...(11) HD3 LYS 80 - HB2 LYS 80 poor 19 26 100 73 2.3-4.0 3.8=37, 218/3.0=21, 2338/4.0=9, ~216=8...(13) HD3 LYS 80 - HB3 LYS 80 poor 19 26 100 73 2.5-4.1 3.8=37, 218/3.0=21, 2338/4.0=9, ~216=8...(13) HD3 LYS 67 - HB3 LYS 76 far 14 79 18 - 2.0-15.8 HD3 LYS 80 - HB3 LYS 76 far 4 57 8 - 2.7-11.7 HG3 LYS 76 - HB3 LYS 67 far 3 56 5 - 3.5-15.3 HG3 LYS 76 - HB2 LYS 80 far 2 47 5 - 3.4-9.3 HD3 LYS 76 - HB2 LYS 80 far 2 45 5 - 3.5-11.0 HD3 LYS 76 - HB3 LYS 67 far 1 53 3 - 4.1-15.9 HD3 LYS 76 - HB3 LYS 73 far 0 65 0 - 4.3-6.9 HD3 LYS 76 - HB3 LYS 80 far 0 45 0 - 4.5-12.5 HG3 LYS 76 - HB3 LYS 73 far 0 68 0 - 4.6-7.0 HG2 ARG 71 - HB3 LYS 67 far 0 52 0 - 4.8-8.9 HG3 LYS 76 - HB3 LYS 80 far 0 47 0 - 5.0-10.7 HG2 ARG 71 - HB3 LYS 76 far 0 88 0 - 5.0-13.7 HG3 LYS 73 - HB3 LYS 67 far 0 48 0 - 5.3-13.9 HG3 LYS 73 - HB3 LYS 76 far 0 82 0 - 5.9-8.2 HG3 LYS 76 - HB3 LYS 267 far 0 56 0 - 5.9-98.3 HD3 LYS 67 - HB3 LYS 276 far 0 79 0 - 6.1-96.9 HD3 LYS 67 - HB2 LYS 80 far 0 38 0 - 6.6-21.0 HD3 LYS 67 - HB3 LYS 73 far 0 56 0 - 6.6-16.6 HD3 LYS 80 - HB3 LYS 73 far 0 39 0 - 6.9-14.3 HG2 ARG 71 - HB3 LYS 73 far 0 64 0 - 7.0-12.0 HD3 LYS 76 - HB3 LYS 267 far 0 53 0 - 7.1-00.5 HD3 LYS 76 - HB3 LYS 276 far 0 89 0 - 7.4-04.4 HD3 LYS 67 - HB3 LYS 80 far 0 38 0 - 7.6-22.4 HG3 LYS 73 - HB2 LYS 80 far 0 40 0 - 8.4-14.1 HG2 ARG 71 - HB3 LYS 267 far 0 52 0 - 8.4-10.2 HG3 LYS 76 - HB3 LYS 276 far 0 92 0 - 8.5-03.3 HG3 LYS 73 - HB3 LYS 273 far 0 59 0 - 8.9-12.1 HG2 ARG 71 - HB2 LYS 80 far 0 44 0 - 8.9-19.0 HB2 LEU 54 - HB3 LYS 76 far 0 85 0 - 9.1-19.7 HG3 LYS 73 - HB3 LYS 80 far 0 40 0 - 9.2-14.5 HG2 ARG 71 - HB3 LYS 276 far 0 88 0 - 9.3-04.2 HD3 LYS 80 - HB2 LYS 280 far 0 26 0 - 9.3-03.5 HD3 LYS 80 - HB3 LYS 67 far 0 31 0 - 9.4-20.2 HG3 LYS 73 - HB3 LYS 276 far 0 82 0 - 9.4-08.1 HD3 LYS 76 - HB2 LYS 280 far 0 45 0 - 9.6-01.0 HD3 LYS 76 - HB3 LYS 280 far 0 45 0 - 9.6-99.6 HD3 LYS 80 - HB3 LYS 267 far 0 31 0 - 9.7-95.5 HG2 ARG 71 - HB3 LYS 80 far 0 44 0 - 9.8-20.0 HG2 ARG 71 - HB3 LYS 273 far 0 64 0 - 10.0-08.1 Violated in 0 structures by 0.00 A. Peak 646 from c13no.peaks (1.49, 1.91, 32.39 ppm; 2.89 A): 8 out of 52 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 85 85 100 99 2.4-2.9 2.9=99, 2206/4.0=11, ~729=11, ~218=11...(12) HG3 LYS 80 + HB2 LYS 80 OK 85 85 100 99 2.3-3.0 2.9=99, 2206/4.0=11, ~729=11, ~218=11...(12) HD2 LYS 80 + HB3 LYS 80 OK 79 92 100 85 2.1-3.7 3.8=44, 543/4.0=22, ~729=18, ~218=18...(14) HD2 LYS 80 + HB2 LYS 80 OK 79 92 100 85 2.0-3.4 3.8=44, 543/4.0=22, ~729=18, ~218=18...(14) HG2 LYS 76 + HB3 LYS 76 OK 77 78 100 99 2.4-3.0 3.0=94, 827/3.0=27, 612/3.7=25, 829/3.8=16...(15) HG2 LYS 80 + HB3 LYS 80 OK 75 75 100 99 2.2-3.0 2.9=99, ~729=11, ~218=11, 2206/4.0=10...(11) HG2 LYS 80 + HB2 LYS 80 OK 75 75 100 99 2.4-2.9 2.9=99, ~729=11, ~218=11, 2206/4.0=10...(11) HG3 LYS 67 + HB3 LYS 67 OK 47 47 100 99 2.3-3.0 2.9=98, 830/3.0=20, ~1235=18, 1928/3.9=16...(13) HD2 LYS 80 - HB3 LYS 76 far 11 85 13 - 2.7-10.5 HG3 LYS 67 - HB3 LYS 76 far 8 78 10 - 3.6-16.4 HG2 LYS 76 - HB2 LYS 80 far 2 85 3 - 4.2-9.9 HG2 LYS 76 - HB3 LYS 73 far 2 79 3 - 3.9-7.8 HG3 LYS 80 - HB3 LYS 76 far 0 78 0 - 4.7-10.9 HG2 LYS 76 - HB3 LYS 67 far 0 47 0 - 4.8-14.7 QB ALA 92 - HB3 LYS 73 far 0 50 0 - 4.8-24.8 QB ALA 92 - HB3 LYS 80 far 0 55 0 - 4.8-23.4 HG2 LYS 80 - HB3 LYS 76 far 0 68 0 - 5.2-11.0 HG3 LYS 80 - HB3 LYS 73 far 0 79 0 - 5.3-14.5 HG2 LYS 76 - HB3 LYS 80 far 0 85 0 - 5.4-11.3 HG3 LYS 67 - HB3 LYS 276 far 0 78 0 - 5.6-94.9 QB ALA 92 - HB2 LYS 80 far 0 55 0 - 5.8-22.3 QB ALA 96 - HB3 LYS 273 far 0 79 0 - 5.9-52.6 QB ALA 92 - HB3 LYS 76 far 0 50 0 - 5.9-21.9 QB ALA 92 - HB3 LYS 67 far 0 28 0 - 6.1-29.5 HG2 LYS 76 - HB3 LYS 267 far 0 47 0 - 6.3-99.9 HG2 LYS 80 - HB3 LYS 73 far 0 69 0 - 6.3-14.0 QB ALA 96 - HB3 LYS 73 far 0 79 0 - 6.6-31.4 QB ALA 92 - HB2 LYS 280 far 0 55 0 - 6.7-56.7 HD2 LYS 80 - HB3 LYS 73 far 0 86 0 - 6.9-12.7 QB ALA 92 - HB3 LYS 280 far 0 55 0 - 6.9-57.5 QB ALA 92 - HB3 LYS 276 far 0 50 0 - 7.5-52.6 HG12 ILE 61 - HB3 LYS 67 far 0 58 0 - 7.5-13.7 HG2 LYS 76 - HB3 LYS 276 far 0 78 0 - 7.7-04.8 QB ALA 96 - HB3 LYS 67 far 0 47 0 - 8.2-34.7 QB ALA 96 - HB2 LYS 80 far 0 85 0 - 8.2-25.9 HG2 LYS 80 - HB3 LYS 67 far 0 40 0 - 8.4-20.7 QB ALA 96 - HB3 LYS 80 far 0 85 0 - 8.5-26.2 HG3 LYS 67 - HB2 LYS 80 far 0 85 0 - 8.5-20.1 HG12 ILE 61 - HB3 LYS 267 far 0 58 0 - 8.8-99.9 HG3 LYS 67 - HB3 LYS 73 far 0 79 0 - 8.9-16.7 HG2 LYS 80 - HB2 LYS 280 far 0 75 0 - 9.0-02.2 HG3 LYS 80 - HB3 LYS 280 far 0 85 0 - 9.2-04.3 HG3 LYS 80 - HB2 LYS 280 far 0 85 0 - 9.2-03.1 HD2 LYS 80 - HB3 LYS 267 far 0 53 0 - 9.2-95.7 QB ALA 92 - HB3 LYS 273 far 0 50 0 - 9.3-57.8 HD2 LYS 80 - HB2 LYS 280 far 0 92 0 - 9.3-02.8 HG3 LYS 67 - HB2 LYS 280 far 0 85 0 - 9.3-91.6 QB ALA 96 - HB3 LYS 267 far 0 47 0 - 9.4-43.9 QB ALA 96 - HB3 LYS 76 far 0 78 0 - 9.6-26.1 HG3 LYS 67 - HB3 LYS 80 far 0 85 0 - 9.6-21.6 HG3 LYS 80 - HB3 LYS 67 far 0 47 0 - 9.7-21.6 HG2 LYS 80 - HB3 LYS 280 far 0 75 0 - 9.7-03.6 Violated in 0 structures by 0.00 A. Peak 647 from c13no.peaks (2.65, 2.65, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 98 + HG3 MET 98 OK 99 99 - 100 Peak 648 from c13no.peaks (2.55, 2.58, 32.18 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 649 from c13no.peaks (2.60, 2.58, 32.16 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 652 from c13no.peaks (3.80, 2.30, 32.27 ppm; 3.44 A): 0 out of 9 assignments used, quality = 0.00: HA3 GLY 48 + HB2 PRO 37 far 2 45 5 - 2.0-20.2 HA3 GLY 48 + HB2 PRO 237 far 0 45 0 - 7.0-07.9 HA3 GLY 99 + HB2 PRO 37 far 0 70 0 - 7.3-60.8 HD2 PRO 46 + HB2 PRO 237 far 0 57 0 - 7.7-05.1 HA SER 63 + HB2 PRO 37 far 0 81 0 - 7.9-28.1 HB3 SER 63 + HB2 PRO 37 far 0 65 0 - 8.3-28.8 HA3 GLY 99 + HB2 PRO 237 far 0 70 0 - 8.5-48.2 HD2 PRO 46 + HB2 PRO 37 far 0 57 0 - 8.5-20.9 HA LYS 67 + HB2 PRO 37 far 0 78 0 - 9.9-31.9 Violated in 20 structures by 5.05 A. Peak 653 from c13no.peaks (3.67, 2.31, 32.31 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.60: HD3 PRO 43 + HB2 PRO 37 OK 60 75 80 100 1.9-15.4 2.3/763=91, 2052/2.3=74, 1.8/398=46, ~760=41...(10) HD3 PRO 43 - HB2 PRO 237 far 4 75 5 - 3.6-09.8 HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 5.7-22.1 HA3 GLY 49 - HB2 PRO 237 far 0 65 0 - 9.3-05.5 Violated in 10 structures by 2.22 A. Peak 654 from c13no.peaks (1.81, 2.23, 32.16 ppm; 2.64 A): 1 out of 6 assignments used, quality = 0.99: * HG2 PRO 86 + HB3 PRO 86 OK 99 99 100 100 2.3-3.0 2.3=100 HG2 PRO 86 - HB3 PRO 286 far 5 99 5 - 3.0-02.6 HB3 LEU 82 - HB3 PRO 86 far 0 67 0 - 5.7-14.8 HB3 LEU 82 - HB3 PRO 286 far 0 67 0 - 7.2-94.0 HB3 LEU 82 - HB3 PRO 246 far 0 66 0 - 7.6-90.2 HG2 PRO 86 - HB3 PRO 46 far 0 98 0 - 8.2-42.2 Violated in 4 structures by 0.07 A. Peak 655 from c13no.peaks (4.12, 1.94, 32.26 ppm; 3.75 A): 3 out of 31 assignments used, quality = 0.86: HA LYS 80 + HB2 LYS 80 OK 57 57 100 100 2.2-2.8 3.0=100 HA LYS 80 + HB3 LYS 80 OK 57 57 100 100 2.9-3.0 3.0=100 HA GLN 81 + HB3 LYS 80 OK 23 35 100 64 3.8-4.8 6.0=24, ~511=18, 2.9/511=16, ~509=10...(8) HA ARG 78 - HB2 LYS 80 poor 16 59 63 44 3.9-6.0 541/4.0=21, 2427/4.2=13, 8.8=8, 3.6/581=7...(6) HA ARG 78 - HB3 LYS 80 poor 13 59 58 39 3.8-5.6 541/4.0=21, 2427/4.2=13, 8.8=8, ~766=2 HA GLN 81 - HB2 LYS 80 far 3 35 8 - 5.2-5.7 HA HIS 75 - HB2 LYS 273 far 1 58 3 - 5.1-04.6 HA ARG 78 - HB2 LYS 280 far 0 59 0 - 5.9-05.5 HA GLU 91 - HB3 LYS 80 far 0 43 0 - 6.1-26.4 HA GLU 91 - HB2 LYS 80 far 0 43 0 - 6.7-26.4 HA GLU 91 - HB2 LYS 73 far 0 46 0 - 6.8-33.5 HA GLN 81 - HB2 LYS 273 far 0 38 0 - 6.8-03.8 HA ARG 78 - HB3 LYS 280 far 0 59 0 - 7.0-04.9 HA ARG 78 - HB2 LYS 273 far 0 64 0 - 7.0-05.7 HA LYS 80 - HB2 LYS 280 far 0 57 0 - 7.2-03.5 HA HIS 75 - HB2 LYS 73 far 0 58 0 - 7.6-8.7 HB THR 68 - HB2 LYS 73 far 0 58 0 - 7.8-16.1 HA HIS 75 - HB2 LYS 80 far 0 54 0 - 7.8-9.9 HA GLN 81 - HB2 LYS 280 far 0 35 0 - 7.9-05.7 HB THR 68 - HB2 LYS 273 far 0 58 0 - 8.3-01.0 HA HIS 75 - HB3 LYS 80 far 0 54 0 - 8.4-10.3 HA GLN 81 - HB3 LYS 280 far 0 35 0 - 8.6-06.8 HA HIS 75 - HB2 LYS 280 far 0 54 0 - 8.8-00.9 HA LYS 80 - HB3 LYS 280 far 0 57 0 - 8.9-02.9 HA LYS 80 - HB2 LYS 73 far 0 62 0 - 8.9-14.2 HA ALA 55 - HB2 LYS 80 far 0 50 0 - 9.2-23.0 HA ARG 78 - HB2 LYS 73 far 0 64 0 - 9.3-12.1 HA GLU 91 - HB3 LYS 280 far 0 43 0 - 9.3-91.1 HA HIS 75 - HB3 LYS 280 far 0 54 0 - 9.6-00.3 HA GLU 91 - HB2 LYS 280 far 0 43 0 - 9.7-89.7 HB THR 68 - HB2 LYS 80 far 0 54 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 656 from c13no.peaks (3.78, 1.92, 32.25 ppm; 3.31 A): 2 out of 29 assignments used, quality = 0.68: * HA LYS 67 + HB3 LYS 67 OK 59 59 100 100 2.3-3.0 3.0=100 HA THR 68 + HB3 LYS 67 OK 22 35 95 65 4.0-5.5 5.9=18, 19/5.7=17, ~857=15, ~995=13...(10) HA LYS 67 - HB3 LYS 76 far 5 61 8 - 4.6-13.1 HA PHE 70 - HB3 LYS 76 far 1 49 3 - 4.8-11.2 HA SER 63 - HB3 LYS 67 far 1 39 3 - 4.7-7.3 HA THR 68 - HB3 LYS 76 far 1 37 3 - 3.5-14.3 HA THR 68 - HB3 LYS 276 far 1 37 3 - 3.7-99.9 HB3 SER 63 - HB3 LYS 67 far 0 65 0 - 5.7-8.8 HA LYS 67 - HB3 LYS 276 far 0 61 0 - 6.0-96.1 HA PHE 70 - HB3 LYS 67 far 0 47 0 - 6.7-8.2 HA PHE 70 - HB3 LYS 73 far 0 41 0 - 6.7-11.5 HA PHE 70 - HB2 LYS 73 far 0 22 0 - 6.8-12.2 HB3 SER 63 - HB2 LYS 73 far 0 32 0 - 6.9-22.2 HA THR 68 - HB3 LYS 73 far 0 31 0 - 7.1-14.0 HB3 SER 63 - HB3 LYS 76 far 0 67 0 - 7.3-21.0 HA SER 63 - HB3 LYS 76 far 0 40 0 - 7.4-18.9 HB3 SER 63 - HB3 LYS 73 far 0 58 0 - 7.5-22.1 HA THR 68 - HB3 LYS 273 far 0 31 0 - 8.0-03.8 HA THR 68 - HB3 LYS 77 far 0 43 0 - 8.2-17.2 HA PHE 70 - HB3 LYS 77 far 0 57 0 - 8.3-13.6 HA SER 63 - HB3 LYS 73 far 0 34 0 - 8.4-20.4 HA THR 68 - HB2 LYS 80 far 0 63 0 - 8.4-20.0 HA LYS 67 - HB2 LYS 73 far 0 29 0 - 8.5-14.5 HA LYS 67 - HB3 LYS 73 far 0 53 0 - 8.7-14.9 HA THR 68 - HB3 LYS 277 far 0 43 0 - 8.8-00.0 HA PHE 70 - HB3 LYS 276 far 0 49 0 - 9.3-99.7 HA LYS 67 - HB2 LYS 80 far 0 94 0 - 9.6-17.7 HA LYS 67 - HB3 LYS 77 far 0 71 0 - 9.9-15.4 HA SER 63 - HB3 LYS 276 far 0 40 0 - 10.0-92.1 Violated in 0 structures by 0.00 A. Peak 660 from c13no.peaks (2.06, 2.07, 73.23 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 661 from c13no.peaks (3.64, 2.39, 31.20 ppm; 3.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 662 from c13no.peaks (2.39, 2.39, 31.20 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 663 from c13no.peaks (1.90, 2.39, 31.18 ppm; 2.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 665 from c13no.peaks (3.22, 2.10, 31.07 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.58: * HD3 ARG 71 + HB2 ARG 71 OK 58 58 100 100 2.5-3.7 3.7=100 HD3 ARG 71 - HB2 ARG 271 far 4 58 8 - 3.7-15.7 HD3 ARG 94 - HB2 ARG 71 far 0 51 0 - 7.2-39.4 HD3 ARG 78 - HB2 ARG 71 far 0 60 0 - 7.4-15.9 HB3 CYS 56 - HB2 ARG 71 far 0 46 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 667 from c13no.peaks (3.64, 1.91, 31.20 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 668 from c13no.peaks (2.38, 1.91, 31.19 ppm; 2.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 669 from c13no.peaks (4.34, 1.82, 31.21 ppm; 3.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 670 from c13no.peaks (4.30, 1.82, 31.15 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 671 from c13no.peaks (3.21, 1.82, 31.12 ppm; 3.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 672 from c13no.peaks (1.78, 1.81, 31.14 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 673 from c13no.peaks (1.64, 1.82, 31.17 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 674 from c13no.peaks (3.21, 1.59, 31.29 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 675 from c13no.peaks (4.21, 3.25, 30.89 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.75: * HA CYS 56 + HB3 CYS 56 OK 75 75 100 100 2.4-3.0 3.0=100 HA VAL 84 - HB3 CYS 56 far 0 48 0 - 6.2-26.4 HB3 SER 72 - HB3 CYS 56 far 0 80 0 - 7.5-16.1 HA ALA 95 - HB3 CYS 56 far 0 68 0 - 8.1-41.1 HB2 SER 72 - HB3 CYS 56 far 0 69 0 - 8.3-15.9 HA VAL 84 - HB3 CYS 256 far 0 48 0 - 9.8-94.5 HA GLN 89 - HB3 CYS 256 far 0 62 0 - 10.0-85.2 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (4.11, 2.98, 30.85 ppm; 4.30 A): 1 out of 9 assignments used, quality = 0.92: * HA HIS 75 + HB2 HIS 75 OK 92 92 100 100 2.2-3.0 3.0=100 HB THR 68 - HB2 HIS 75 far 2 61 3 - 5.2-11.3 HA HIS 75 - HB2 HIS 275 far 0 92 0 - 6.3-05.3 HB THR 68 - HB2 HIS 275 far 0 61 0 - 6.9-02.5 HA ALA 55 - HB2 HIS 75 far 0 51 0 - 6.9-14.0 HA ARG 78 - HB2 HIS 75 far 0 78 0 - 7.4-8.9 HA LEU 54 - HB2 HIS 75 far 0 58 0 - 8.3-15.7 HB THR 64 - HB2 HIS 275 far 0 61 0 - 8.6-00.3 HA LYS 80 - HB2 HIS 275 far 0 70 0 - 9.7-99.5 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (4.21, 2.66, 30.86 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.55: * HA CYS 56 + HB2 CYS 56 OK 55 55 100 100 2.4-2.9 3.0=100 HB3 SER 72 - HB2 CYS 56 far 0 49 0 - 8.9-16.7 HA ALA 95 - HB2 CYS 56 far 0 38 0 - 9.1-42.8 HB2 SER 72 - HB2 CYS 56 far 0 39 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 678 from c13no.peaks (4.38, 2.07, 30.96 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 74 + HB2 ARG 71 far 2 70 3 - 5.0-11.1 HA GLU 90 + HB2 ARG 71 far 0 75 0 - 6.7-34.4 HA ASP 74 + HB2 ARG 271 far 0 70 0 - 9.4-06.8 Violated in 20 structures by 5.78 A. Peak 679 from c13no.peaks (4.28, 2.01, 30.73 ppm; 3.57 A): 1 out of 9 assignments used, quality = 0.83: HA GLU 40 + HB3 GLU 40 OK 83 83 100 100 2.3-3.0 3.0=100 HA ALA 39 - HB3 GLU 40 poor 14 61 23 - 4.3-6.5 HA GLU 40 - HB3 GLU 240 far 2 83 3 - 3.2-11.3 HA ALA 39 - HB3 GLU 240 far 2 61 3 - 5.0-12.8 HA VAL 102 - HB3 GLU 240 far 0 92 0 - 6.7-42.5 HA VAL 102 - HB3 GLU 40 far 0 92 0 - 7.6-72.4 HA ALA 96 - HB3 GLU 40 far 0 54 0 - 7.7-56.8 HA LEU 82 - HB3 GLU 240 far 0 88 0 - 8.0-89.5 HA PRO 43 - HB3 GLU 40 far 0 86 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 682 from c13no.peaks (1.85, 1.85, 30.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: HB3 ARG 71 + HB3 ARG 71 OK 77 77 - 100 Reference assignment not found: HB3 ARG 94 - HB3 ARG 94 Peak 683 from c13no.peaks (4.21, 2.05, 30.21 ppm; 3.37 A): 3 out of 26 assignments used, quality = 0.83: HA ARG 94 + HB3 GLU 93 OK 50 91 68 81 3.7-5.8 3.0/173=49, 2504=27, 573/3.0=16, ~180=15...(7) HA ALA 92 + HB3 GLU 91 OK 44 75 90 65 3.8-4.9 2.9/51=39, 6.1=17, ~50=15, 5.4/238=11...(6) HA ALA 92 + HB3 GLU 93 OK 39 88 60 74 3.8-6.1 3.6/295=44, 5.8=19, 172/173=15, 573/3.0=15...(6) HA GLN 89 - HB3 GLU 90 poor 20 38 75 70 4.2-6.2 2504=40, 3.6/202=29, 2421/4.5=25, 2563/7.6=3 HA GLN 89 - HB3 GLU 93 far 12 70 18 - 3.0-11.8 HA ALA 95 - HB3 GLU 93 far 11 76 15 - 3.6-8.6 HA GLN 89 - HB3 GLU 91 far 10 57 18 - 4.0-7.3 HA ALA 95 - HB3 GLU 91 far 3 63 5 - 4.1-12.3 HA ALA 92 - HB3 GLU 90 far 3 51 5 - 4.2-8.8 HA ARG 94 - HB3 GLU 91 far 2 78 3 - 3.1-10.8 HA VAL 84 - HB3 GLU 291 far 1 43 3 - 3.2-89.9 HA VAL 84 - HB3 GLU 290 far 0 28 0 - 4.9-93.6 HA VAL 84 - HB3 GLU 293 far 0 53 0 - 5.7-91.4 HA ARG 94 - HB3 GLU 90 far 0 54 0 - 5.8-13.7 HA VAL 84 - HB3 GLU 91 far 0 43 0 - 6.4-20.0 HA VAL 84 - HB3 GLU 90 far 0 28 0 - 6.4-17.3 HA CYS 56 - HB3 GLU 90 far 0 50 0 - 7.2-39.0 HA GLN 89 - HB3 GLU 291 far 0 57 0 - 7.2-99.2 HA ALA 95 - HB3 GLU 90 far 0 42 0 - 7.7-15.6 HA VAL 84 - HB3 GLU 93 far 0 53 0 - 8.5-22.3 HA CYS 56 - HB3 GLU 91 far 0 73 0 - 9.0-40.1 HA GLN 89 - HB3 GLU 290 far 0 38 0 - 9.2-01.6 HA ARG 94 - HB3 GLU 291 far 0 78 0 - 9.4-97.7 HB3 SER 72 - HB3 GLU 93 far 0 89 0 - 9.8-37.0 HB3 SER 72 - HB3 GLU 90 far 0 52 0 - 9.9-31.1 HB2 SER 72 - HB3 GLU 93 far 0 78 0 - 10.0-37.5 Violated in 20 structures by 0.43 A. Peak 684 from c13no.peaks (1.72, 1.86, 30.62 ppm; 2.40 A): 2 out of 25 assignments used, quality = 0.79: * HG3 ARG 94 + HB3 ARG 94 OK 68 100 100 68 2.2-3.0 2.9=56, 176/170=15, 5.1/57=10, 3.0/455=7 HG2 ARG 71 + HB3 ARG 71 OK 33 43 100 79 2.2-3.0 3.0=52, 1601/3.0=18, 1602/3.8=13, ~1600=13...(8) HG2 ARG 71 - HB3 HIS 75 far 1 33 3 - 2.0-10.9 HD3 LYS 76 - HB3 HIS 275 far 1 32 3 - 2.7-05.6 HD3 LYS 76 - HB3 HIS 75 far 0 32 0 - 4.2-9.1 HD3 LYS 67 - HB3 HIS 75 far 0 45 0 - 4.4-12.4 HG2 ARG 71 - HB3 ARG 271 far 0 43 0 - 5.0-15.8 HG LEU 54 - HB3 HIS 75 far 0 40 0 - 5.0-17.0 HD3 LYS 76 - HB3 ARG 71 far 0 40 0 - 5.8-12.3 HG2 ARG 71 - HB3 ARG 94 far 0 62 0 - 5.9-37.7 HD3 LYS 67 - HB3 ARG 71 far 0 57 0 - 6.5-10.7 HD3 LYS 67 - HB3 HIS 275 far 0 45 0 - 6.7-01.7 HD3 LYS 77 - HB3 HIS 75 far 0 65 0 - 6.8-10.4 HD3 LYS 76 - HB3 ARG 94 far 0 59 0 - 7.0-29.3 HG3 ARG 94 - HB3 ARG 71 far 0 79 0 - 7.1-38.6 HD3 LYS 77 - HB3 ARG 71 far 0 79 0 - 7.1-15.8 HG2 ARG 71 - HB3 HIS 275 far 0 33 0 - 7.3-08.9 HD3 LYS 80 - HB3 ARG 94 far 0 96 0 - 7.5-27.7 HD3 LYS 77 - HB3 ARG 94 far 0 100 0 - 7.7-35.6 HG LEU 54 - HB3 ARG 294 far 0 72 0 - 7.9-79.3 HD3 LYS 80 - HB3 HIS 75 far 0 59 0 - 8.2-14.2 HD3 LYS 80 - HB3 ARG 294 far 0 96 0 - 8.4-90.9 HD3 LYS 76 - HB3 ARG 294 far 0 59 0 - 8.6-82.6 HG LEU 54 - HB3 ARG 94 far 0 72 0 - 8.8-38.0 HG3 ARG 94 - HB3 HIS 75 far 0 65 0 - 9.2-34.4 Violated in 4 structures by 0.00 A. Peak 687 from c13no.peaks (3.15, 3.15, 30.12 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 697 from c13no.peaks (3.09, 3.09, 30.30 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 698 from c13no.peaks (3.04, 3.07, 30.35 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 699 from c13no.peaks (4.34, 2.04, 30.19 ppm; 4.21 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 96 + HB3 GLU 93 far 1 38 3 - 5.3-11.0 HA ALA 96 + HB3 GLU 91 far 0 45 0 - 5.9-14.6 HA ASN 65 + HB3 GLU 93 far 0 71 0 - 6.6-44.4 HA ALA 96 + HB3 GLU 90 far 0 33 0 - 7.6-17.0 HA ASN 65 + HB3 GLU 91 far 0 82 0 - 9.9-43.5 HA ASN 65 + HB3 GLU 90 far 0 64 0 - 10.0-39.6 Violated in 20 structures by 3.67 A. Peak 700 from c13no.peaks (2.05, 2.04, 30.13 ppm; diagonal): 3 out of 3 assignments used, quality = 0.90: HB3 GLU 93 + HB3 GLU 93 OK 64 64 - 100 * HB3 GLU 91 + HB3 GLU 91 OK 60 60 - 100 HB3 GLU 90 + HB3 GLU 90 OK 30 30 - 100 Peak 701 from c13no.peaks (4.29, 2.01, 30.29 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 82 + HB3 GLU 91 far 2 81 3 - 4.4-25.3 HA LEU 82 + HB3 GLU 290 far 0 93 0 - 5.7-94.1 HA LEU 82 + HB3 GLU 291 far 0 81 0 - 5.8-90.4 HA ALA 96 + HB3 GLU 91 far 0 57 0 - 5.9-14.6 HA ALA 96 + HB3 GLU 90 far 0 69 0 - 7.6-17.0 HA LEU 82 + HB3 GLU 90 far 0 93 0 - 7.9-23.8 HA VAL 102 + HB3 GLU 90 far 0 94 0 - 8.8-35.3 Violated in 20 structures by 5.19 A. Peak 705 from c13no.peaks (4.17, 2.04, 29.97 ppm; 2.81 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA GLU 93 - HB3 GLU 93 Peak 706 from c13no.peaks (4.26, 4.27, 70.98 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 707 from c13no.peaks (4.19, 4.27, 70.97 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 708 from c13no.peaks (1.19, 4.27, 70.98 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 710 from c13no.peaks (2.43, 2.13, 29.54 ppm; 3.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 711 from c13no.peaks (2.02, 2.02, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB2 GLU 85 + HB2 GLU 85 OK 93 93 - 100 Reference assignment not found: HB3 ARG 78 - HB3 ARG 78 Peak 713 from c13no.peaks (3.06, 1.77, 29.57 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: * HE3 LYS 73 + HD3 LYS 73 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 TYR 101 - HD3 LYS 73 far 0 98 0 - 9.1-44.0 HE3 LYS 73 - HD3 LYS 273 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 714 from c13no.peaks (3.78, 1.70, 29.69 ppm; 3.83 A): 1 out of 17 assignments used, quality = 0.65: * HA LYS 67 + HD3 LYS 67 OK 65 65 100 100 2.2-4.4 1234=71, 162/2.9=64, 1235/2.9=57, 3.0/1980=38...(17) HA THR 68 - HD3 LYS 67 far 7 39 18 - 3.2-7.0 HB3 SER 63 - HD3 LYS 67 far 2 71 3 - 5.0-8.6 HA SER 63 - HD3 LYS 67 far 1 43 3 - 4.7-7.7 HA THR 68 - HD3 LYS 76 far 0 59 0 - 5.7-14.4 HA LYS 67 - HD3 LYS 76 far 0 90 0 - 5.9-14.8 HA PHE 70 - HD3 LYS 76 far 0 76 0 - 5.9-11.0 HA PHE 70 - HD3 LYS 67 far 0 52 0 - 6.6-9.2 HA SER 63 - HD3 LYS 76 far 0 64 0 - 6.7-20.4 HA THR 68 - HD3 LYS 276 far 0 59 0 - 7.0-02.9 HB3 SER 63 - HD3 LYS 76 far 0 96 0 - 7.4-22.3 HB3 SER 63 - HD3 LYS 267 far 0 71 0 - 9.0-05.0 HA SER 63 - HD3 LYS 267 far 0 43 0 - 9.2-05.4 HA PHE 70 - HD3 LYS 267 far 0 52 0 - 9.3-03.4 HA LYS 67 - HD3 LYS 276 far 0 90 0 - 9.5-99.2 HA PHE 70 - HD3 LYS 77 far 0 60 0 - 9.6-15.5 HA THR 68 - HD3 LYS 267 far 0 39 0 - 9.7-09.5 Violated in 13 structures by 0.12 A. Peak 722 from c13no.peaks (2.12, 2.11, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB3 GLN 89 + HB3 GLN 89 OK 65 65 - 100 Peak 724 from c13no.peaks (2.12, 1.97, 29.38 ppm; 2.67 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 89 + HB3 ARG 78 far 0 57 0 - 7.2-26.1 HB3 GLN 89 + HB3 ARG 278 far 0 57 0 - 8.0-91.7 Violated in 20 structures by 15.32 A. Peak 727 from c13no.peaks (4.30, 1.71, 29.32 ppm; 3.92 A): 0 out of 13 assignments used, quality = 0.00: HA VAL 102 + HD3 LYS 277 far 1 60 3 - 3.0-69.1 HA LEU 82 + HD3 LYS 277 far 0 65 0 - 5.5-10.4 HA LEU 82 + HD3 LYS 280 far 0 96 0 - 6.5-05.9 HA VAL 102 + HD3 LYS 267 far 0 73 0 - 6.5-58.7 HA LEU 82 + HD3 LYS 80 far 0 96 0 - 6.6-10.1 HA VAL 102 + HD3 LYS 77 far 0 60 0 - 7.7-44.3 HA ALA 39 + HD3 LYS 67 far 0 85 0 - 8.8-32.5 HA ALA 96 + HD3 LYS 77 far 0 68 0 - 9.2-38.2 HA LEU 82 + HD3 LYS 267 far 0 79 0 - 9.3-96.8 HA ALA 96 + HD3 LYS 267 far 0 83 0 - 9.4-71.0 HA ALA 96 + HD3 LYS 277 far 0 68 0 - 9.5-82.6 HA LEU 82 + HD3 LYS 77 far 0 65 0 - 9.5-14.0 HA GLU 40 + HD3 LYS 67 far 0 83 0 - 9.5-31.2 Violated in 19 structures by 4.41 A. Peak 729 from c13no.peaks (4.13, 1.71, 29.28 ppm; 3.82 A): 1 out of 27 assignments used, quality = 0.98: * HA LYS 80 + HD3 LYS 80 OK 98 99 100 99 2.4-4.1 218=85, 3.0/2338=39, ~543=36, 216/3.0=32...(17) HA GLN 81 - HD3 LYS 80 far 16 94 18 - 2.3-7.7 HB THR 68 - HD3 LYS 67 far 8 81 10 - 4.0-8.5 HA ARG 78 - HD3 LYS 77 far 8 54 15 - 3.2-7.1 HA ARG 78 - HD3 LYS 80 far 5 98 5 - 4.3-8.7 HA GLU 91 - HD3 LYS 80 far 2 98 3 - 4.3-26.8 HB THR 64 - HD3 LYS 267 far 2 81 3 - 3.6-09.0 HA HIS 75 - HD3 LYS 67 far 1 55 3 - 5.3-13.7 HA GLN 81 - HD3 LYS 77 far 1 50 3 - 5.0-10.6 HA HIS 75 - HD3 LYS 77 far 0 37 0 - 5.7-8.8 HA LYS 80 - HD3 LYS 77 far 0 57 0 - 5.7-9.7 HA GLU 91 - HD3 LYS 77 far 0 55 0 - 6.1-32.6 HA HIS 75 - HD3 LYS 267 far 0 55 0 - 6.4-99.7 HB THR 64 - HD3 LYS 67 far 0 81 0 - 6.4-9.7 HA GLU 91 - HD3 LYS 280 far 0 98 0 - 7.1-89.0 HA LYS 80 - HD3 LYS 67 far 0 80 0 - 7.2-22.9 HA ARG 78 - HD3 LYS 277 far 0 54 0 - 7.9-06.4 HA HIS 75 - HD3 LYS 80 far 0 75 0 - 7.9-12.1 HA GLN 81 - HD3 LYS 277 far 0 50 0 - 8.1-08.2 HA ARG 78 - HD3 LYS 280 far 0 98 0 - 8.1-04.3 HB THR 68 - HD3 LYS 267 far 0 81 0 - 8.5-10.2 HA ARG 78 - HD3 LYS 67 far 0 77 0 - 8.6-20.4 HA ARG 78 - HD3 LYS 267 far 0 77 0 - 8.8-95.6 HA LYS 80 - HD3 LYS 280 far 0 99 0 - 9.2-02.3 HA HIS 75 - HD3 LYS 280 far 0 75 0 - 9.2-99.9 HA GLU 91 - HD3 LYS 67 far 0 78 0 - 9.4-35.9 HA GLN 81 - HD3 LYS 280 far 0 94 0 - 9.6-05.0 Violated in 6 structures by 0.05 A. Peak 730 from c13no.peaks (2.99, 1.71, 29.40 ppm; 2.99 A): 2 out of 21 assignments used, quality = 1.00: * HE3 LYS 80 + HD3 LYS 80 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 67 + HD3 LYS 67 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 76 - HD3 LYS 80 poor 16 73 23 - 2.8-11.4 HG SER 63 - HD3 LYS 67 far 10 69 15 - 4.2-7.5 HE3 LYS 76 - HD3 LYS 77 far 8 63 13 - 3.7-6.5 HE3 LYS 80 - HD3 LYS 77 far 4 87 5 - 3.5-10.5 HB2 HIS 75 - HD3 LYS 67 far 2 69 3 - 4.4-11.6 HE3 LYS 76 - HD3 LYS 67 far 0 67 0 - 4.7-18.0 HD2 ARG 94 - HD3 LYS 80 far 0 73 0 - 6.4-29.3 HB2 HIS 75 - HD3 LYS 267 far 0 69 0 - 6.6-01.5 HB2 HIS 75 - HD3 LYS 77 far 0 65 0 - 7.2-10.2 HE3 LYS 67 - HD3 LYS 80 far 0 93 0 - 7.2-22.3 HE3 LYS 80 - HD3 LYS 67 far 0 92 0 - 7.4-21.6 HB2 HIS 75 - HD3 LYS 80 far 0 76 0 - 8.1-13.9 HD2 ARG 94 - HD3 LYS 77 far 0 63 0 - 8.1-37.5 HE3 LYS 76 - HD3 LYS 277 far 0 63 0 - 8.6-05.4 HE3 LYS 67 - HD3 LYS 277 far 0 83 0 - 8.8-95.0 HD2 ARG 94 - HD3 LYS 280 far 0 73 0 - 8.9-87.8 HG SER 63 - HD3 LYS 267 far 0 69 0 - 9.0-07.7 HG SER 63 - HD3 LYS 80 far 0 76 0 - 9.8-24.6 HE3 LYS 67 - HD3 LYS 77 far 0 83 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 732 from c13no.peaks (1.70, 1.71, 29.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + HD3 LYS 80 OK 99 99 - 100 HD3 LYS 67 + HD3 LYS 67 OK 90 90 - 100 HD3 LYS 77 + HD3 LYS 77 OK 73 73 - 100 Peak 733 from c13no.peaks (1.48, 1.71, 29.35 ppm; 2.40 A): 4 out of 30 assignments used, quality = 1.00: * HD2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 + HD3 LYS 80 OK 72 98 100 73 2.2-3.0 3.0=53, 3.9/729=15, 3.6/730=12, 4.6/2338=9...(11) HG2 LYS 80 + HD3 LYS 80 OK 69 95 100 73 2.2-3.0 3.0=53, 3.9/729=15, 3.6/730=12, 4.6/2338=9...(11) HG3 LYS 67 + HD3 LYS 67 OK 60 89 100 68 2.3-3.0 2.9=57, 4.1/1234=10, 2.9/1236=7, 1928/6.1=6 HD2 LYS 80 - HD3 LYS 77 far 10 76 13 - 2.8-9.6 HG2 LYS 76 - HD3 LYS 67 far 3 59 5 - 3.6-15.7 HG2 LYS 76 - HD3 LYS 80 far 2 70 3 - 3.1-12.5 HG2 LYS 80 - HD3 LYS 77 far 2 69 3 - 3.4-8.2 QB ALA 92 - HD3 LYS 77 far 1 56 3 - 3.7-27.0 HG3 LYS 80 - HD3 LYS 77 far 0 74 0 - 4.8-9.3 HG2 LYS 76 - HD3 LYS 77 far 0 47 0 - 5.2-8.9 QB ALA 92 - HD3 LYS 280 far 0 82 0 - 5.2-57.0 QB ALA 96 - HD3 LYS 77 far 0 74 0 - 5.8-30.6 QB ALA 92 - HD3 LYS 67 far 0 70 0 - 6.1-29.7 HG2 LYS 80 - HD3 LYS 67 far 0 84 0 - 6.1-21.8 QB ALA 92 - HD3 LYS 80 far 0 82 0 - 6.8-20.7 HG3 LYS 80 - HD3 LYS 67 far 0 89 0 - 7.3-23.0 QB ALA 92 - HD3 LYS 277 far 0 56 0 - 7.8-59.3 HD2 LYS 80 - HD3 LYS 67 far 0 91 0 - 7.9-21.0 QB ALA 96 - HD3 LYS 277 far 0 74 0 - 8.0-52.0 QB ALA 96 - HD3 LYS 80 far 0 98 0 - 8.3-26.2 HG2 LYS 76 - HD3 LYS 267 far 0 59 0 - 8.3-99.4 HG12 ILE 61 - HD3 LYS 267 far 0 87 0 - 8.8-01.9 HG3 LYS 67 - HD3 LYS 80 far 0 98 0 - 8.9-20.6 HG2 LYS 80 - HD3 LYS 280 far 0 95 0 - 9.2-01.4 QB ALA 96 - HD3 LYS 267 far 0 89 0 - 9.2-43.6 HG2 LYS 76 - HD3 LYS 277 far 0 47 0 - 9.4-03.4 HG3 LYS 80 - HD3 LYS 280 far 0 98 0 - 9.4-02.3 HG12 ILE 61 - HD3 LYS 67 far 0 87 0 - 9.5-14.7 QB ALA 96 - HD3 LYS 67 far 0 89 0 - 9.7-34.7 Violated in 0 structures by 0.00 A. Peak 736 from c13no.peaks (2.56, 2.25, 29.01 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.77: * HG3 GLN 81 + HB3 GLN 81 OK 77 77 100 100 2.2-3.0 3.0=100 HG2 GLU 91 - HB3 GLN 81 far 0 78 0 - 6.4-25.4 HG3 GLN 81 - HB3 GLN 281 far 0 77 0 - 8.2-08.6 HG2 GLU 91 - HB3 GLN 281 far 0 78 0 - 9.3-90.3 Violated in 0 structures by 0.00 A. Peak 737 from c13no.peaks (2.25, 2.25, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 GLN 81 + HB3 GLN 81 OK 81 81 - 100 Peak 739 from c13no.peaks (4.22, 2.10, 28.99 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 740 from c13no.peaks (4.30, 4.27, 69.91 ppm; 2.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 741 from c13no.peaks (4.24, 4.25, 69.97 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 742 from c13no.peaks (4.13, 4.13, 69.89 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 743 from c13no.peaks (4.25, 4.11, 69.92 ppm; 3.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 744 from c13no.peaks (1.99, 1.99, 28.51 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 746 from c13no.peaks (0.88, 0.93, 28.51 ppm; 3.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 748 from c13no.peaks (4.43, 4.38, 69.82 ppm; 2.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 749 from c13no.peaks (1.23, 4.33, 69.85 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 750 from c13no.peaks (4.38, 4.32, 69.83 ppm; 3.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 751 from c13no.peaks (2.04, 2.04, 69.83 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 752 from c13no.peaks (1.67, 1.68, 28.42 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 753 from c13no.peaks (4.42, 1.85, 27.79 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.97: * HA ARG 71 + HG3 ARG 71 OK 97 97 100 100 2.4-3.7 3.9=100 HA ARG 71 - HG3 ARG 271 far 2 97 3 - 3.8-12.5 HB3 SER 100 - HG3 ARG 71 far 0 89 0 - 6.0-51.7 HA ASP 74 - HG3 ARG 71 far 0 69 0 - 6.6-12.2 HB3 SER 100 - HG3 ARG 271 far 0 89 0 - 6.6-72.1 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.22, 1.85, 27.93 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.62: * HD3 ARG 71 + HG3 ARG 71 OK 62 62 100 100 2.2-3.0 2.8=100 HD3 ARG 71 - HG3 ARG 271 far 6 62 10 - 3.4-15.0 HD3 ARG 94 - HG3 ARG 71 far 0 55 0 - 7.3-39.8 HD3 ARG 78 - HG3 ARG 71 far 0 64 0 - 8.2-16.2 HB3 CYS 56 - HG3 ARG 71 far 0 49 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (4.14, 1.74, 27.87 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.97: * HA LEU 54 + HG LEU 54 OK 96 97 100 99 2.1-3.9 1354/2.1=70, 4.3=69, 2517/2.1=62, 3.0/1608=44...(7) HA ALA 55 + HG LEU 54 OK 24 99 25 97 3.1-6.6 3.0/799=48, 1346/2.9=28, ~803=28, 1347/2.9=26...(12) HA GLU 91 - HG LEU 54 far 0 100 0 - 6.6-35.8 HA ARG 78 - HG LEU 54 far 0 83 0 - 7.1-23.5 HB THR 64 - HG LEU 254 far 0 96 0 - 9.3-97.6 HA LEU 50 - HG LEU 54 far 0 97 0 - 9.4-16.4 HA GLU 93 - HG LEU 254 far 0 73 0 - 9.5-81.3 Violated in 1 structures by 0.02 A. Peak 756 from c13no.peaks (0.98, 1.74, 27.91 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HG LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 58 - HG LEU 54 far 0 77 0 - 6.2-10.9 Violated in 0 structures by 0.00 A. Peak 757 from c13no.peaks (0.83, 1.40, 27.78 ppm; 3.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 758 from c13no.peaks (4.05, 1.17, 27.78 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 759 from c13no.peaks (2.03, 2.21, 27.61 ppm; 3.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 760 from c13no.peaks (4.43, 2.04, 27.59 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.54: HA PRO 37 + HG3 PRO 43 OK 54 73 78 94 2.3-17.5 2.3/763=74, 404/2.3=46, ~630=24, ~653=23...(10) HA PRO 37 - HG3 PRO 243 far 6 73 8 - 3.1-08.6 HB3 SER 100 - HG3 PRO 243 far 0 73 0 - 5.1-44.8 HA PHE 41 - HG3 PRO 43 far 0 48 0 - 5.5-8.8 HB3 SER 100 - HG3 PRO 43 far 0 73 0 - 6.8-64.6 HA PHE 41 - HG3 PRO 243 far 0 48 0 - 8.5-01.7 Violated in 17 structures by 2.78 A. Peak 761 from c13no.peaks (3.87, 2.04, 27.56 ppm; 2.94 A): 1 out of 8 assignments used, quality = 0.55: * HD2 PRO 43 + HG3 PRO 43 OK 55 55 100 100 2.3-2.7 2.3=100 HD3 PRO 37 - HG3 PRO 43 poor 18 78 23 - 2.3-16.5 HD2 PRO 37 - HG3 PRO 43 far 2 78 3 - 3.8-14.8 HD3 PRO 37 - HG3 PRO 243 far 2 78 3 - 4.3-11.6 HD2 PRO 37 - HG3 PRO 243 far 0 78 0 - 5.7-10.8 HD2 PRO 43 - HG3 PRO 243 far 0 55 0 - 6.2-06.8 HB2 SER 100 - HG3 PRO 243 far 0 67 0 - 6.6-46.0 HB2 SER 100 - HG3 PRO 43 far 0 67 0 - 7.1-63.9 Violated in 1 structures by 0.00 A. Peak 762 from c13no.peaks (3.71, 2.04, 27.61 ppm; 2.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 763 from c13no.peaks (2.31, 2.04, 27.59 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.43: HB2 PRO 37 + HG3 PRO 43 OK 43 74 73 80 1.8-17.5 2.3/760=36, 630/2.3=28, 632=22, 398/2.3=17...(9) HB2 PRO 37 - HG3 PRO 243 far 2 74 3 - 2.3-10.2 HG2 GLU 93 - HG3 PRO 243 far 0 65 0 - 7.4-65.2 Reference assignment not found: HB3 PRO 43 - HG3 PRO 43 Violated in 12 structures by 3.17 A. Peak 765 from c13no.peaks (2.04, 2.04, 27.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.62: * HG3 PRO 43 + HG3 PRO 43 OK 62 62 - 100 Peak 766 from c13no.peaks (3.79, 1.99, 27.63 ppm; 2.68 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD2 PRO 46 - HG3 PRO 46 Peak 767 from c13no.peaks (3.67, 2.04, 27.59 ppm; 2.63 A): 1 out of 4 assignments used, quality = 0.69: * HD3 PRO 43 + HG3 PRO 43 OK 69 69 100 100 2.3-3.0 2.3=100 HA3 GLY 49 - HG3 PRO 43 far 3 60 5 - 3.2-17.4 HD3 PRO 43 - HG3 PRO 243 far 0 69 0 - 4.9-06.3 HA3 GLY 49 - HG3 PRO 243 far 0 60 0 - 5.9-01.9 Violated in 3 structures by 0.04 A. Peak 768 from c13no.peaks (2.21, 1.99, 27.64 ppm; 2.71 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 46 - HG3 PRO 46 Peak 769 from c13no.peaks (1.82, 1.99, 27.58 ppm; 2.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 770 from c13no.peaks (2.03, 1.87, 27.54 ppm; 3.12 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 78 + HG3 ARG 71 far 0 58 0 - 6.0-14.2 HB3 GLU 90 + HG3 ARG 71 far 0 56 0 - 7.4-33.2 HB3 GLU 91 + HG3 ARG 71 far 0 58 0 - 8.8-37.1 Violated in 20 structures by 8.32 A. Peak 771 from c13no.peaks (4.21, 1.63, 27.48 ppm; 3.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 772 from c13no.peaks (1.33, 1.49, 27.61 ppm; 2.77 A): 1 out of 10 assignments used, quality = 1.00: * HG13 ILE 61 + HG12 ILE 61 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 58 - HG12 ILE 261 far 1 60 3 - 4.1-02.7 HB3 LEU 50 - HG12 ILE 61 far 0 92 0 - 4.3-10.9 HB3 LEU 50 - HG12 ILE 261 far 0 92 0 - 4.6-04.3 HG13 ILE 61 - HG12 ILE 261 far 0 100 0 - 5.1-05.0 HB3 ARG 58 - HG12 ILE 261 far 0 100 0 - 5.7-00.3 HG LEU 45 - HG12 ILE 261 far 0 85 0 - 6.7-05.4 HG LEU 45 - HG12 ILE 61 far 0 85 0 - 7.6-13.0 HG3 ARG 58 - HG12 ILE 61 far 0 60 0 - 9.3-13.9 HB3 ARG 58 - HG12 ILE 61 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 773 from c13no.peaks (1.03, 1.49, 27.63 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 ILE 61 - HG12 ILE 261 poor 20 100 20 - 2.2-70.1 HB2 LEU 66 - HG12 ILE 261 far 2 99 3 - 3.8-98.5 HB2 LEU 66 - HG12 ILE 61 far 0 99 0 - 5.9-8.9 QB ALA 95 - HG12 ILE 61 far 0 84 0 - 7.4-40.6 Violated in 0 structures by 0.00 A. Peak 774 from c13no.peaks (3.21, 1.47, 27.45 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 58 + HG12 ILE 261 poor 8 35 23 - 4.1-02.5 HD3 PRO 46 + HG12 ILE 61 far 2 65 3 - 4.9-14.5 HD3 PRO 46 + HG12 ILE 261 far 2 65 3 - 6.8-07.1 HD3 ARG 58 + HG12 ILE 61 far 0 35 0 - 9.4-14.4 Violated in 18 structures by 2.99 A. Peak 775 from c13no.peaks (4.05, 1.40, 27.77 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 776 from c13no.peaks (1.82, 1.40, 27.73 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 777 from c13no.peaks (1.39, 1.40, 27.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 778 from c13no.peaks (1.16, 1.40, 27.76 ppm; 2.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 779 from c13no.peaks (1.49, 1.33, 27.56 ppm; 2.90 A): 1 out of 11 assignments used, quality = 1.00: * HG12 ILE 61 + HG13 ILE 61 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 96 - HG2 ARG 94 far 7 88 8 - 2.1-9.0 QB ALA 92 - HG2 ARG 94 far 3 58 5 - 2.2-8.4 HG12 ILE 61 - HG13 ILE 261 far 0 100 0 - 5.1-05.0 HG2 LYS 76 - HG2 ARG 94 far 0 88 0 - 5.8-31.1 HG3 LYS 67 - HG13 ILE 261 far 0 89 0 - 5.9-02.8 QB ALA 96 - HG13 ILE 61 far 0 89 0 - 6.5-43.0 QB ALA 96 - HG13 ILE 261 far 0 89 0 - 7.8-37.7 HG3 LYS 67 - HG13 ILE 61 far 0 89 0 - 8.8-13.9 HG2 LYS 80 - HG2 ARG 94 far 0 79 0 - 9.3-28.4 HD2 LYS 80 - HG2 ARG 94 far 0 95 0 - 9.3-26.3 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.03, 1.33, 27.62 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.99: * QG2 ILE 61 + HG13 ILE 61 OK 99 99 100 100 1.9-2.6 3.2=100 QB ALA 95 - HG2 ARG 94 poor 18 89 20 - 2.2-6.4 QG2 ILE 61 - HG13 ILE 261 far 17 99 18 - 2.6-69.4 HB2 LEU 66 - HG13 ILE 261 far 2 95 3 - 2.2-00.0 HB2 LEU 66 - HG13 ILE 61 far 0 95 0 - 6.4-9.8 QB ALA 95 - HG13 ILE 61 far 0 91 0 - 7.9-40.2 QG2 ILE 61 - HG2 ARG 294 far 0 98 0 - 8.9-39.6 Violated in 0 structures by 0.00 A. Peak 781 from c13no.peaks (0.93, 1.33, 27.63 ppm; 3.21 A): 1 out of 17 assignments used, quality = 0.99: * QD1 ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 50 - HG13 ILE 61 far 10 99 10 - 3.9-10.5 HB2 ARG 58 - HG13 ILE 261 far 6 63 10 - 3.6-00.3 HG LEU 66 - HG13 ILE 261 far 2 99 3 - 2.6-97.8 QD1 ILE 61 - HG13 ILE 261 far 2 99 3 - 4.5-69.1 QG2 VAL 84 - HG2 ARG 294 far 0 82 0 - 5.0-58.5 QD1 LEU 50 - HG13 ILE 261 far 0 99 0 - 5.4-70.2 QD2 LEU 82 - HG2 ARG 94 far 0 60 0 - 5.9-27.0 QD2 LEU 82 - HG2 ARG 294 far 0 60 0 - 6.4-55.7 HG LEU 66 - HG13 ILE 61 far 0 99 0 - 6.9-11.4 QG2 VAL 84 - HG2 ARG 94 far 0 82 0 - 8.3-21.1 HB2 ARG 58 - HG2 ARG 94 far 0 61 0 - 8.6-46.3 QD2 LEU 82 - HG13 ILE 261 far 0 63 0 - 9.0-56.0 QD1 LEU 50 - HG2 ARG 94 far 0 97 0 - 9.1-38.1 QG2 VAL 84 - HG13 ILE 261 far 0 84 0 - 9.2-50.1 QD1 ILE 61 - HG2 ARG 294 far 0 97 0 - 9.3-39.6 QG2 VAL 84 - HG13 ILE 61 far 0 84 0 - 9.6-28.6 Violated in 0 structures by 0.00 A. Peak 782 from c13no.peaks (1.82, 1.17, 27.74 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 783 from c13no.peaks (1.39, 1.17, 27.76 ppm; 2.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 784 from c13no.peaks (1.16, 1.17, 27.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 785 from c13no.peaks (0.83, 1.17, 27.76 ppm; 3.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 787 from c13no.peaks (1.23, 4.14, 68.64 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.70: * QG2 THR 68 + HB THR 68 OK 70 70 100 100 2.1-2.1 2.1=100 QG2 THR 68 - HB THR 268 far 7 70 10 - 3.0-76.6 QG2 THR 68 - HB THR 64 far 0 93 0 - 5.6-8.5 HB2 LEU 50 - HB THR 68 far 0 72 0 - 5.9-15.7 HB3 LEU 45 - HB THR 268 far 0 51 0 - 7.0-98.2 HB3 LEU 45 - HB THR 264 far 0 72 0 - 7.4-03.6 QG2 THR 68 - HB THR 264 far 0 93 0 - 7.5-74.7 HB2 LEU 50 - HB THR 64 far 0 95 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (4.25, 2.95, 27.30 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.91: * HA HIS 69 + HB3 HIS 69 OK 91 91 100 100 2.4-3.0 3.0=100 HB3 SER 72 - HB3 HIS 69 far 0 51 0 - 5.9-11.1 HA HIS 69 - HB3 HIS 269 far 0 91 0 - 6.7-06.0 HB2 SER 72 - HB3 HIS 69 far 0 70 0 - 6.8-11.0 HB3 SER 72 - HB3 HIS 269 far 0 51 0 - 7.1-04.0 HB2 SER 72 - HB3 HIS 269 far 0 70 0 - 7.1-04.6 HA ALA 95 - HB3 HIS 69 far 0 72 0 - 9.4-40.4 Violated in 0 structures by 0.00 A. Peak 789 from c13no.peaks (4.25, 2.56, 27.30 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.89: * HA HIS 69 + HB2 HIS 69 OK 89 89 100 100 2.3-3.0 3.0=100 HB3 SER 72 - HB2 HIS 69 far 1 50 3 - 5.1-11.5 HA HIS 69 - HB2 HIS 269 far 0 89 0 - 5.7-06.5 HB2 SER 72 - HB2 HIS 69 far 0 68 0 - 6.3-11.6 HB3 SER 72 - HB2 HIS 269 far 0 50 0 - 7.0-04.5 HB2 SER 72 - HB2 HIS 269 far 0 68 0 - 7.0-05.1 Violated in 0 structures by 0.00 A. Peak 791 from c13no.peaks (4.34, 1.64, 27.31 ppm; 3.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 792 from c13no.peaks (3.21, 1.66, 27.32 ppm; 2.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 793 from c13no.peaks (1.85, 1.66, 27.32 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 794 from c13no.peaks (1.64, 1.65, 27.33 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 797 from c13no.peaks (4.14, 1.59, 27.30 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.94: * HA LEU 50 + HG LEU 50 OK 94 94 100 100 2.6-3.8 3.7=100 HA LEU 50 - HG LEU 250 far 5 94 5 - 4.1-04.1 HA GLU 93 - HG LEU 50 far 0 68 0 - 8.5-43.2 HB THR 68 - HG LEU 50 far 0 94 0 - 8.5-17.2 HB THR 64 - HG LEU 50 far 0 94 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 798 from c13no.peaks (0.79, 1.59, 27.27 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.97: * QD2 LEU 50 + HG LEU 50 OK 97 97 100 100 2.1-2.1 2.1=100 QD2 LEU 50 - HG LEU 250 far 7 97 8 - 4.3-70.9 Violated in 0 structures by 0.00 A. Peak 809 from c13no.peaks (4.14, 4.14, 68.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HB THR 64 + HB THR 64 OK 93 93 - 100 Peak 810 from c13no.peaks (3.83, 4.15, 68.47 ppm; 3.40 A): 1 out of 10 assignments used, quality = 0.62: * HA THR 64 + HB THR 64 OK 62 62 100 100 3.0-3.0 3.0=100 HA SER 63 - HB THR 264 far 0 47 0 - 5.1-07.3 HA SER 63 - HB THR 64 far 0 47 0 - 5.5-5.9 HA THR 64 - HB THR 264 far 0 62 0 - 6.4-10.4 HA THR 68 - HB THR 64 far 0 51 0 - 7.5-9.3 HD2 PRO 37 - HB THR 64 far 0 47 0 - 9.2-29.7 HA3 GLY 48 - HB THR 64 far 0 83 0 - 9.2-19.0 HA3 GLY 99 - HB THR 264 far 0 68 0 - 9.5-65.1 HD3 PRO 37 - HB THR 64 far 0 47 0 - 9.8-29.5 HA THR 68 - HB THR 264 far 0 51 0 - 9.9-08.3 Violated in 0 structures by 0.00 A. Peak 811 from c13no.peaks (1.18, 4.14, 68.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.81: * QG2 THR 64 + HB THR 64 OK 81 81 100 100 2.1-2.1 2.1=100 QG2 THR 64 - HB THR 264 far 2 81 3 - 2.8-77.2 Violated in 0 structures by 0.00 A. Peak 814 from c13no.peaks (1.35, 1.36, 26.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG3 ARG 58 + HG3 ARG 58 OK 99 99 - 100 Peak 816 from c13no.peaks (0.58, 1.31, 26.52 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 45 - HG LEU 245 far 0 100 0 - 5.4-71.4 Violated in 0 structures by 0.00 A. Peak 817 from c13no.peaks (2.85, 0.94, 26.69 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.96: * HA LEU 66 + HG LEU 66 OK 96 96 100 100 2.5-3.7 3.7=100 HB3 ASN 65 - HG LEU 66 far 6 59 10 - 4.1-8.0 HB3 ASN 65 - HG LEU 266 far 0 59 0 - 6.1-01.1 Violated in 0 structures by 0.00 A. Peak 818 from c13no.peaks (0.28, 0.93, 26.70 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (0.77, 0.93, 26.65 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.98: * QD2 LEU 66 + HG LEU 66 OK 98 98 100 100 2.1-2.1 2.1=100 QD2 LEU 79 - HG LEU 66 far 0 65 0 - 6.3-15.1 QD2 LEU 79 - HG LEU 266 far 0 65 0 - 8.8-63.2 QD2 LEU 66 - HG LEU 266 far 0 98 0 - 9.7-69.3 Violated in 0 structures by 0.00 A. Peak 820 from c13no.peaks (0.94, 0.76, 26.58 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 - QD2 LEU 266 far 2 100 3 - 1.8-37.0 QD1 ILE 61 - QD2 LEU 66 far 0 100 0 - 4.8-9.3 QD1 LEU 50 - QD2 LEU 66 far 0 100 0 - 5.7-8.4 HB2 ARG 58 - QD2 LEU 66 far 0 68 0 - 6.0-8.6 QD2 LEU 82 - QD2 LEU 66 far 0 63 0 - 6.2-14.5 QG2 VAL 84 - QD2 LEU 266 far 0 88 0 - 6.6-29.5 QG2 VAL 84 - QD2 LEU 66 far 0 88 0 - 7.1-18.5 HB2 ARG 58 - QD2 LEU 266 far 0 68 0 - 7.7-71.8 QD1 LEU 50 - QD2 LEU 266 far 0 100 0 - 8.1-37.9 HG LEU 66 - QD2 LEU 266 far 0 100 0 - 9.7-69.3 QD2 LEU 82 - QD2 LEU 266 far 0 63 0 - 9.8-33.9 Violated in 0 structures by 0.00 A. Peak 821 from c13no.peaks (0.28, 0.76, 26.62 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 266 far 0 100 0 - 8.3-41.2 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (2.97, 1.32, 26.33 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.52: HB2 TYR 59 + HG LEU 45 OK 52 73 73 98 2.0-14.9 ~93=53, ~94=41, ~2671=40, ~2008=39...(11) HB2 TYR 59 - HG LEU 245 far 13 73 18 - 3.2-05.3 HD2 ARG 58 - HG LEU 45 far 11 61 18 - 3.6-18.0 HD2 ARG 52 - HG LEU 245 far 8 82 10 - 2.0-00.6 HD2 ARG 52 - HG LEU 45 lone 0 82 28 1 3.7-20.3 HD2 ARG 58 - HG LEU 245 far 0 61 0 - 6.3-03.9 HG SER 63 - HG LEU 245 far 0 82 0 - 9.2-03.4 HB3 HIS 69 - HG LEU 245 far 0 73 0 - 9.4-97.2 Violated in 10 structures by 2.21 A. Peak 823 from c13no.peaks (3.71, 1.68, 26.01 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.81: * HA LYS 76 + HG3 LYS 76 OK 81 81 100 100 2.8-4.2 4.1=100 HA LYS 76 - HG3 LYS 276 far 0 81 0 - 7.0-03.1 Violated in 0 structures by 0.00 A. Peak 824 from c13no.peaks (2.98, 1.63, 25.98 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.99: * HE3 LYS 67 + HG2 LYS 67 OK 98 98 100 100 2.1-3.8 3.7=100 HG SER 63 + HG2 LYS 67 OK 29 97 93 32 2.3-6.4 4.0/826=14, 2631/1881=12, 2.8/826=9 HB3 HIS 69 - HG2 LYS 67 far 0 79 0 - 6.4-8.3 HB2 HIS 75 - HG2 LYS 67 far 0 97 0 - 6.6-11.5 HE3 LYS 76 - HG2 LYS 67 far 0 96 0 - 6.8-18.8 HE3 LYS 80 - HG2 LYS 67 far 0 94 0 - 8.4-23.6 HB2 HIS 75 - HG2 LYS 267 far 0 97 0 - 8.5-99.3 HG SER 63 - HG2 LYS 267 far 0 97 0 - 8.9-07.0 Violated in 0 structures by 0.00 A. Peak 825 from c13no.peaks (1.89, 1.63, 25.96 ppm; 3.09 A): 2 out of 20 assignments used, quality = 0.97: * HB3 LYS 67 + HG2 LYS 67 OK 95 95 100 100 2.2-3.0 2.9=100 HB3 LEU 66 + HG2 LYS 67 OK 40 73 85 65 3.1-6.1 4.2/565=28, 4.1/725=21, 1233/1235=14, 848/857=10...(9) HB3 LYS 76 - HG2 LYS 67 far 5 91 5 - 2.8-16.9 HB3 HIS 75 - HG2 LYS 67 far 0 97 0 - 6.1-12.8 HB3 LYS 76 - HG2 LYS 267 far 0 91 0 - 6.5-94.7 HB VAL 102 - HG2 LYS 267 far 0 97 0 - 7.1-56.3 HB3 GLU 85 - HG2 LYS 267 far 0 87 0 - 7.4-85.0 HB2 LYS 80 - HG2 LYS 67 far 0 61 0 - 7.4-20.9 HB3 ARG 71 - HG2 LYS 67 far 0 68 0 - 7.6-11.3 HB2 ARG 78 - HG2 LYS 267 far 0 97 0 - 8.0-95.8 HB3 GLU 85 - HG2 LYS 67 far 0 87 0 - 8.0-30.1 HB3 LYS 80 - HG2 LYS 67 far 0 61 0 - 8.3-22.4 HB2 ARG 78 - HG2 LYS 67 far 0 97 0 - 8.4-17.6 HB3 LYS 77 - HG2 LYS 67 far 0 77 0 - 8.9-18.5 HB3 HIS 75 - HG2 LYS 267 far 0 97 0 - 8.9-99.4 HG3 PRO 37 - HG2 LYS 67 far 0 61 0 - 9.0-33.4 HB2 GLU 40 - HG2 LYS 67 far 0 94 0 - 9.2-28.7 HB3 LYS 73 - HG2 LYS 67 far 0 71 0 - 9.5-17.9 HB3 ARG 94 - HG2 LYS 267 far 0 75 0 - 9.6-74.2 HB3 LEU 66 - HG2 LYS 267 far 0 73 0 - 9.9-04.4 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (3.78, 1.63, 26.05 ppm; 3.99 A): 3 out of 7 assignments used, quality = 0.99: * HA LYS 67 + HG2 LYS 67 OK 97 97 100 100 2.6-4.1 1235=98, 162/1.8=86, 3.0/565=67, 714/2.9=63...(19) HA SER 63 + HG2 LYS 67 OK 55 71 95 81 2.8-6.9 1977/565=29, 716/725=24, 830/1.8=22, 5.4/1881=20...(11) HB3 SER 63 + HG2 LYS 67 OK 28 100 78 36 2.7-8.0 6.2/1881=16, 2.8/824=14, ~830=11, 1644/825=1 HA THR 68 - HG2 LYS 67 far 3 65 5 - 4.1-6.6 HA PHE 70 - HG2 LYS 67 far 0 83 0 - 7.8-9.7 HB3 SER 63 - HG2 LYS 267 far 0 100 0 - 8.2-04.2 HA SER 63 - HG2 LYS 267 far 0 71 0 - 8.7-04.6 Violated in 0 structures by 0.00 A. Peak 827 from c13no.peaks (3.71, 1.50, 26.00 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.82: * HA LYS 76 + HG2 LYS 76 OK 82 82 100 100 2.9-3.7 170=100, 3.0/612=55, 2683/3.0=49, 169/1.8=49...(18) HA LYS 76 - HG2 LYS 276 far 0 82 0 - 5.9-04.4 Violated in 1 structures by 0.01 A. Peak 828 from c13no.peaks (1.68, 1.50, 25.97 ppm; 2.74 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 LYS 76 + HG2 LYS 76 OK 89 96 100 93 2.2-3.0 3.0=80, 1.8/829=24, 5.0/170=15, 645/3.0=11...(13) HD3 LYS 67 - HG2 LYS 76 far 4 87 5 - 3.6-15.7 HD3 LYS 80 - HG2 LYS 76 far 2 65 3 - 3.1-12.5 HG3 LYS 73 - HG2 LYS 76 far 0 90 0 - 4.6-8.2 HG2 ARG 71 - HG2 LYS 76 far 0 96 0 - 5.8-12.2 HG2 ARG 71 - HG2 LYS 276 far 0 96 0 - 7.0-06.6 HD3 LYS 76 - HG2 LYS 276 far 0 96 0 - 7.6-06.7 HD3 LYS 67 - HG2 LYS 276 far 0 87 0 - 8.3-99.4 HG3 LYS 73 - HG2 LYS 276 far 0 90 0 - 8.5-10.5 HB2 LEU 54 - HG2 LYS 76 far 0 93 0 - 8.9-18.1 HG3 LYS 76 - HG2 LYS 276 far 0 99 0 - 9.3-05.6 Violated in 0 structures by 0.00 A. Peak 829 from c13no.peaks (1.64, 1.49, 26.00 ppm; 2.75 A): 2 out of 8 assignments used, quality = 0.97: * HG2 LYS 67 + HG3 LYS 67 OK 86 86 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 77 83 100 93 2.4-3.0 3.0=81, 1.8/828=24, 2680/612=18, 2683/4.1=17...(11) HD2 LYS 76 - HG3 LYS 67 far 2 83 3 - 4.2-16.7 HG2 LYS 67 - HG2 LYS 76 far 0 86 0 - 5.6-16.3 HD2 LYS 76 - HG3 LYS 267 far 0 83 0 - 8.1-96.4 HG2 LYS 67 - HG2 LYS 276 far 0 86 0 - 9.1-97.1 HD2 LYS 76 - HG2 LYS 276 far 0 83 0 - 9.4-06.4 HB2 ARG 52 - HG3 LYS 67 far 0 46 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (3.78, 1.47, 26.06 ppm; 3.75 A): 2 out of 7 assignments used, quality = 0.98: * HA LYS 67 + HG3 LYS 67 OK 96 96 100 100 2.2-3.7 162=99, 1235/1.8=69, 714/2.9=56, 3.0/568=48...(18) HA SER 63 + HG3 LYS 67 OK 37 70 85 61 3.6-6.4 1977/568=21, 826/1.8=21, 2383/7.7=8, 2708/7.7=7...(9) HB3 SER 63 - HG3 LYS 67 far 17 100 18 - 4.0-7.3 HA THR 68 - HG3 LYS 67 far 11 65 18 - 3.2-6.6 HA PHE 70 - HG3 LYS 67 far 0 82 0 - 7.0-9.0 HA SER 63 - HG3 LYS 267 far 0 70 0 - 8.8-04.7 HB3 SER 63 - HG3 LYS 267 far 0 100 0 - 8.9-04.3 Violated in 0 structures by 0.00 A. Peak 833 from c13no.peaks (1.31, 0.64, 25.68 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 50 - QD2 LEU 45 far 5 100 5 - 4.0-15.1 HG LEU 45 - QD2 LEU 245 far 0 100 0 - 5.5-71.1 HB3 LEU 50 - QD2 LEU 245 far 0 100 0 - 5.6-70.2 HG13 ILE 61 - QD2 LEU 245 far 0 95 0 - 6.2-71.4 HB3 ARG 58 - QD2 LEU 45 far 0 86 0 - 6.3-17.0 HG13 ILE 61 - QD2 LEU 45 far 0 95 0 - 6.8-11.0 HB3 ARG 58 - QD2 LEU 245 far 0 86 0 - 7.7-67.1 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (0.58, 0.64, 25.68 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 45 - QD2 LEU 245 far 2 100 3 - 3.9-43.6 Violated in 0 structures by 0.00 A. Peak 835 from c13no.peaks (4.14, 3.85, 66.75 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.95: * HB THR 64 + HA THR 64 OK 95 95 100 100 3.0-3.0 3.0=100 HB THR 68 - HA THR 64 far 10 95 10 - 4.7-8.0 HB THR 64 - HA THR 264 far 0 95 0 - 6.4-10.4 HA GLU 93 - HA THR 64 far 0 55 0 - 6.8-43.2 HA HIS 75 - HA THR 64 far 0 55 0 - 8.0-16.4 HA LYS 80 - HA THR 64 far 0 92 0 - 8.2-24.1 HA LYS 80 - HA THR 264 far 0 92 0 - 8.4-91.7 HA HIS 75 - HA THR 264 far 0 55 0 - 9.1-99.4 HB THR 68 - HA THR 264 far 0 95 0 - 9.3-10.0 HA ARG 78 - HA THR 64 far 0 86 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (1.17, 3.85, 66.78 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: * QG2 THR 64 + HA THR 64 OK 97 97 100 100 2.1-2.5 3.2=100 QG2 THR 64 - HA THR 264 far 0 97 0 - 5.1-77.2 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (3.06, 1.67, 25.40 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: * HE3 LYS 73 + HG3 LYS 73 OK 97 97 100 100 2.1-4.1 3.6=100 HE3 LYS 73 - HG3 LYS 273 far 0 97 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.77, 1.67, 25.40 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 73 + HG3 LYS 73 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 840 from c13no.peaks (0.93, 1.63, 25.40 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 841 from c13no.peaks (0.87, 1.63, 25.40 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 844 from c13no.peaks (4.03, 1.42, 25.29 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.0-3.7 4.1=93, 2692/1.8=78, 3.0/1932=53, 2691/3.0=44...(14) HA LYS 73 + HG2 LYS 77 OK 77 100 78 99 3.9-7.2 2187=98, 2702/1.8=31, 825/1932=17, 2184/7.8=13...(6) HA LYS 73 - HG2 LYS 277 far 0 100 0 - 7.7-06.7 HA3 GLY 97 - HG2 LYS 77 far 0 79 0 - 9.5-40.2 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.42, 1.42, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 Peak 848 from c13no.peaks (4.15, 0.98, 25.27 ppm; 4.01 A): 2 out of 14 assignments used, quality = 0.97: * HA LEU 54 + QD1 LEU 54 OK 95 95 100 100 1.9-3.8 3.9=100 HA ALA 55 + QD1 LEU 54 OK 34 97 35 99 2.2-5.9 5.4/1354=34, ~799=33, ~803=32, ~2134=31...(14) HA GLU 91 - QD1 LEU 54 far 2 99 3 - 5.4-31.1 HA ARG 78 - QD1 LEU 54 far 2 80 3 - 5.3-21.1 HB THR 64 - QD1 LEU 254 far 0 94 0 - 6.2-63.2 HA GLU 93 - QD1 LEU 254 far 0 75 0 - 6.3-52.4 HA LEU 50 - QD1 LEU 54 far 0 97 0 - 6.6-13.8 HA GLU 93 - QD1 LEU 54 far 0 75 0 - 7.5-33.2 HA LYS 80 - QD1 LEU 54 far 0 88 0 - 7.7-21.4 HA GLN 81 - QD1 LEU 54 far 0 100 0 - 8.4-22.7 HA GLU 91 - QD1 LEU 254 far 0 99 0 - 9.2-51.0 HB THR 68 - QD1 LEU 254 far 0 94 0 - 9.5-65.2 HB THR 68 - QD1 LEU 54 far 0 94 0 - 9.7-15.4 HB THR 64 - QD1 LEU 54 far 0 94 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 849 from c13no.peaks (0.98, 0.98, 25.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 54 + QD1 LEU 54 OK 99 99 - 100 Peak 850 from c13no.peaks (0.88, 0.98, 25.45 ppm; 2.51 A): 1 out of 6 assignments used, quality = 0.83: * QD2 LEU 54 + QD1 LEU 54 OK 83 83 100 100 1.9-2.1 2.1=100 QD2 LEU 82 - QD1 LEU 54 far 2 71 3 - 3.7-19.8 HB2 LEU 45 - QD1 LEU 54 far 0 78 0 - 5.9-22.3 QG2 VAL 102 - QD1 LEU 54 far 0 80 0 - 6.2-38.5 QG1 VAL 102 - QD1 LEU 54 far 0 83 0 - 7.7-37.4 HB2 LEU 45 - QD1 LEU 254 far 0 78 0 - 9.4-63.8 Violated in 0 structures by 0.00 A. Peak 851 from c13no.peaks (0.63, 0.91, 25.26 ppm; 2.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 856 from c13no.peaks (3.80, 3.80, 66.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA THR 68 + HA THR 68 OK 91 91 - 100 Peak 857 from c13no.peaks (1.22, 3.80, 66.53 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.98: * QG2 THR 68 + HA THR 68 OK 98 98 100 100 2.0-2.7 3.2=100 QG2 THR 68 - HA THR 268 far 7 98 8 - 3.9-77.1 HB2 LEU 50 - HA THR 68 far 0 97 0 - 8.5-17.3 HB3 LEU 45 - HA THR 268 far 0 59 0 - 9.1-96.2 Violated in 0 structures by 0.00 A. Peak 858 from c13no.peaks (3.61, 1.95, 25.01 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 859 from c13no.peaks (3.51, 1.95, 24.98 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 860 from c13no.peaks (1.96, 1.92, 25.03 ppm; 2.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 861 from c13no.peaks (1.84, 1.95, 25.00 ppm; 2.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 862 from c13no.peaks (3.61, 1.87, 25.03 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 863 from c13no.peaks (3.51, 1.86, 25.00 ppm; 3.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 864 from c13no.peaks (1.96, 1.86, 25.00 ppm; 2.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 865 from c13no.peaks (1.84, 1.87, 24.98 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 866 from c13no.peaks (4.13, 1.48, 25.07 ppm; 4.09 A): 4 out of 22 assignments used, quality = 0.97: HA LYS 80 + HG3 LYS 80 OK 76 76 100 100 2.0-3.8 3.9=100 * HA LYS 80 + HG2 LYS 80 OK 69 69 100 100 2.6-3.6 3.9=100 HA GLN 81 + HG3 LYS 80 OK 39 69 78 73 4.6-6.0 6.6=23, 2.9/515=19, 2524/2.9=17, ~511=15...(10) HA GLN 81 + HG2 LYS 80 OK 27 61 60 72 3.4-6.1 6.6=23, 2.9/515=19, 2524/2.9=17, ~511=15...(10) HA GLU 91 - HG3 LYS 80 far 2 74 3 - 5.3-24.8 HA GLU 91 - HG2 LYS 80 far 2 67 3 - 4.4-26.6 HA ARG 78 - HG3 LYS 280 far 0 73 0 - 5.7-03.9 HA ARG 78 - HG3 LYS 80 far 0 73 0 - 6.3-7.9 HA ARG 78 - HG2 LYS 80 far 0 66 0 - 6.5-7.9 HA GLU 91 - HG3 LYS 280 far 0 74 0 - 6.8-89.8 HA GLN 81 - HG3 LYS 280 far 0 69 0 - 6.9-05.7 HA ARG 78 - HG2 LYS 280 far 0 66 0 - 7.2-03.0 HA LYS 80 - HG3 LYS 280 far 0 76 0 - 7.5-01.9 HA GLN 81 - HG2 LYS 280 far 0 61 0 - 7.5-06.0 HA LYS 80 - HG2 LYS 280 far 0 69 0 - 7.6-01.5 HA GLU 91 - HG2 LYS 280 far 0 67 0 - 7.7-90.9 HB THR 68 - HG2 LYS 80 far 0 70 0 - 8.8-23.9 HB THR 64 - HG2 LYS 280 far 0 70 0 - 9.4-91.3 HA HIS 75 - HG2 LYS 80 far 0 46 0 - 9.6-12.1 HA HIS 75 - HG3 LYS 80 far 0 52 0 - 9.8-12.3 HB THR 68 - HG3 LYS 80 far 0 78 0 - 9.8-24.1 HA HIS 75 - HG3 LYS 280 far 0 52 0 - 10.0-99.3 Violated in 0 structures by 0.00 A. Peak 867 from c13no.peaks (4.30, 1.47, 25.07 ppm; 4.10 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 82 + HG3 LYS 280 far 4 80 5 - 4.0-05.4 HA LEU 82 + HG2 LYS 280 far 2 80 3 - 4.2-06.9 HA LEU 82 + HG2 LYS 80 far 0 80 0 - 7.0-9.1 HA LEU 82 + HG3 LYS 80 far 0 80 0 - 7.2-8.9 HA VAL 102 + HG3 LYS 280 far 0 74 0 - 9.2-66.6 HA VAL 102 + HG2 LYS 280 far 0 75 0 - 9.8-67.9 Violated in 19 structures by 2.96 A. Peak 868 from c13no.peaks (4.26, 1.47, 25.06 ppm; 3.88 A): 0 out of 15 assignments used, quality = 0.00: HA VAL 84 - HG2 LYS 80 poor 17 66 25 - 3.8-10.6 HA LEU 82 - HG3 LYS 280 far 2 45 5 - 4.0-05.4 HA VAL 84 - HG3 LYS 80 lone 2 64 35 7 2.2-10.1 ~561=7 HA LEU 82 - HG2 LYS 280 far 1 46 3 - 4.2-06.9 HA LEU 82 - HG2 LYS 80 far 0 46 0 - 7.0-9.1 HA LEU 82 - HG3 LYS 80 far 0 45 0 - 7.2-8.9 HA GLN 89 - HG2 LYS 280 far 0 51 0 - 7.3-93.4 HA VAL 84 - HG3 LYS 280 far 0 64 0 - 7.4-02.7 HA GLN 89 - HG3 LYS 280 far 0 49 0 - 7.4-92.4 HA VAL 84 - HG2 LYS 280 far 0 66 0 - 8.5-03.8 HA GLN 89 - HG2 LYS 80 far 0 51 0 - 8.7-22.8 HA ALA 95 - HG2 LYS 280 far 0 44 0 - 8.8-87.7 HA GLN 89 - HG3 LYS 80 far 0 49 0 - 8.9-22.1 HA VAL 102 - HG3 LYS 280 far 0 54 0 - 9.2-66.6 HA VAL 102 - HG2 LYS 280 far 0 56 0 - 9.8-67.9 Violated in 16 structures by 1.59 A. Peak 869 from c13no.peaks (2.99, 1.49, 25.08 ppm; 4.02 A): 2 out of 11 assignments used, quality = 0.89: * HE3 LYS 80 + HG3 LYS 80 OK 71 71 100 100 2.0-3.9 3.6=100 HE3 LYS 80 + HG2 LYS 80 OK 61 61 100 100 2.0-3.6 3.6=100 HE3 LYS 76 - HG2 LYS 80 poor 8 41 20 - 2.9-10.9 HE3 LYS 76 - HG3 LYS 80 far 4 48 8 - 2.1-11.5 HE3 LYS 67 - HG2 LYS 80 far 0 57 0 - 6.9-24.2 HE3 LYS 67 - HG3 LYS 80 far 0 66 0 - 8.1-25.3 HD2 ARG 94 - HG2 LYS 80 far 0 41 0 - 8.6-30.9 HD2 ARG 94 - HG2 LYS 280 far 0 41 0 - 9.2-89.8 HD2 ARG 94 - HG3 LYS 80 far 0 48 0 - 9.3-30.1 HB2 HIS 75 - HG2 LYS 80 far 0 43 0 - 9.4-13.8 HB2 HIS 75 - HG3 LYS 80 far 0 50 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 870 from c13no.peaks (1.85, 1.47, 25.05 ppm; 3.28 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 94 + HG2 LYS 80 far 0 74 0 - 7.0-29.4 HB3 ARG 94 + HG3 LYS 80 far 0 71 0 - 8.2-28.8 HB3 ARG 94 + HG2 LYS 280 far 0 74 0 - 8.9-92.9 Violated in 20 structures by 12.90 A. Peak 871 from c13no.peaks (1.77, 1.47, 25.08 ppm; 2.73 A): 0 out of 10 assignments used, quality = 0.00: HG LEU 82 + HG3 LYS 280 far 2 70 3 - 4.2-02.7 HB3 LEU 82 + HG3 LYS 280 far 2 60 3 - 1.9-02.9 HB3 LEU 82 + HG2 LYS 280 far 1 58 3 - 3.6-04.5 HG LEU 82 + HG3 LYS 80 far 0 70 0 - 4.6-9.0 HG LEU 82 + HG2 LYS 280 far 0 67 0 - 4.9-04.3 HG LEU 82 + HG2 LYS 80 far 0 67 0 - 6.0-9.1 HB3 LEU 82 + HG3 LYS 80 far 0 60 0 - 6.8-9.8 HD3 LYS 73 + HG3 LYS 80 far 0 81 0 - 6.9-16.3 HB3 LEU 82 + HG2 LYS 80 far 0 58 0 - 7.2-10.3 HD3 LYS 73 + HG2 LYS 80 far 0 79 0 - 8.0-15.8 Violated in 20 structures by 3.38 A. Peak 874 from c13no.peaks (1.49, 1.49, 25.06 ppm; diagonal): 2 out of 2 assignments used, quality = 0.79: * HG3 LYS 80 + HG3 LYS 80 OK 61 61 - 100 HG2 LYS 80 + HG2 LYS 80 OK 45 45 - 100 Peak 875 from c13no.peaks (1.23, 1.24, 25.06 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 879 from c13no.peaks (4.37, 0.94, 25.12 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 882 from c13no.peaks (4.33, 0.93, 25.13 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 884 from c13no.peaks (0.85, 0.80, 25.06 ppm; 2.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 885 from c13no.peaks (1.60, 0.74, 25.18 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 LEU 79 - QD2 LEU 79 Peak 887 from c13no.peaks (3.87, 0.74, 25.12 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA LEU 79 - QD2 LEU 79 Peak 888 from c13no.peaks (1.43, 0.74, 25.14 ppm; 3.38 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 LEU 79 - QD2 LEU 79 Peak 889 from c13no.peaks (0.74, 0.74, 25.16 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QD2 LEU 79 - QD2 LEU 79 Peak 890 from c13no.peaks (0.63, 0.74, 25.15 ppm; 2.85 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QD1 LEU 79 - QD2 LEU 79 Peak 897 from c13no.peaks (0.94, 0.28, 24.36 ppm; 2.86 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 - QD1 LEU 266 far 2 100 3 - 3.8-36.3 HB2 ARG 58 - QD1 LEU 66 far 0 68 0 - 4.4-7.0 QD1 ILE 61 - QD1 LEU 66 far 0 100 0 - 5.1-9.1 QD2 LEU 82 - QD1 LEU 66 far 0 63 0 - 6.0-15.2 QD1 LEU 50 - QD1 LEU 66 far 0 100 0 - 7.0-9.0 QG2 VAL 84 - QD1 LEU 266 far 0 89 0 - 7.8-30.5 QD2 LEU 82 - QD1 LEU 266 far 0 63 0 - 8.3-35.4 QD1 LEU 50 - QD1 LEU 266 far 0 100 0 - 8.4-36.6 QG2 VAL 84 - QD1 LEU 66 far 0 89 0 - 8.6-17.9 HB2 ARG 58 - QD1 LEU 266 far 0 68 0 - 9.9-71.1 Violated in 0 structures by 0.00 A. Peak 898 from c13no.peaks (0.76, 0.28, 24.35 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 79 - QD1 LEU 66 far 0 85 0 - 6.0-11.7 QD2 LEU 79 - QD1 LEU 266 far 0 85 0 - 6.9-35.9 QD2 LEU 66 - QD1 LEU 266 far 0 100 0 - 8.3-41.2 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.28, 0.28, 24.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 900 from c13no.peaks (4.26, 4.21, 65.08 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 905 from c13no.peaks (4.37, 0.88, 23.70 ppm; 2.97 A): 0 out of 5 assignments used, quality = 0.00: HA ASP 74 + QD2 LEU 54 far 0 36 0 - 6.3-18.4 HA PRO 46 + QD2 LEU 254 far 0 36 0 - 6.8-61.5 HA GLU 90 + QD2 LEU 54 far 0 48 0 - 8.1-34.5 HA PRO 46 + QD2 LEU 54 far 0 36 0 - 9.4-19.9 HA ASN 65 + QD2 LEU 254 far 0 54 0 - 9.4-63.6 Violated in 20 structures by 7.93 A. Peak 906 from c13no.peaks (4.33, 0.87, 23.70 ppm; 2.91 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 96 + QD2 LEU 54 far 1 44 3 - 3.7-35.9 HA ALA 96 + QD2 LEU 254 far 0 44 0 - 4.9-43.1 HA ALA 39 + QD2 LEU 54 far 0 39 0 - 6.7-25.9 HA ASN 65 + QD2 LEU 254 far 0 39 0 - 9.4-63.6 Violated in 20 structures by 12.85 A. Peak 907 from c13no.peaks (1.66, 0.88, 23.66 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.73: * HB2 LEU 54 + QD2 LEU 54 OK 73 75 100 98 2.1-3.2 3.1=94, 3.0/2517=34, 4.3/803=19, ~1354=19...(8) HG3 LYS 76 - QD2 LEU 54 far 0 62 0 - 7.4-16.3 HD3 LYS 76 - QD2 LEU 54 far 0 45 0 - 8.9-17.3 Violated in 6 structures by 0.04 A. Peak 908 from c13no.peaks (0.97, 0.88, 23.69 ppm; 2.88 A): 1 out of 3 assignments used, quality = 0.64: * QD1 LEU 54 + QD2 LEU 54 OK 64 64 100 100 1.9-2.1 2.1=100 QG2 VAL 84 - QD2 LEU 54 far 0 51 0 - 5.7-23.2 HB2 ARG 58 - QD2 LEU 54 far 0 62 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (0.87, 0.88, 23.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * QD2 LEU 54 + QD2 LEU 54 OK 66 66 - 100 Peak 910 from c13no.peaks (1.50, 0.86, 23.77 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 916 from c13no.peaks (3.95, 3.94, 64.95 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 917 from c13no.peaks (3.89, 3.87, 64.94 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 918 from c13no.peaks (3.87, 3.86, 64.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.51: HB2 SER 100 + HB2 SER 100 OK 51 51 - 100 Peak 919 from c13no.peaks (1.23, 1.24, 23.53 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 922 from c13no.peaks (4.42, 4.43, 64.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HB3 SER 100 + HB3 SER 100 OK 91 91 - 100 Peak 923 from c13no.peaks (2.32, 4.44, 64.50 ppm; 3.47 A): 0 out of 6 assignments used, quality = 0.00: HB2 PRO 43 + HB3 SER 300 far 1 45 3 - 2.8-45.1 HG2 GLU 93 + HB3 SER 100 far 0 70 0 - 5.5-26.5 HB2 PRO 37 + HB3 SER 100 far 0 85 0 - 6.6-64.5 HB2 PRO 43 + HB3 SER 100 far 0 45 0 - 8.0-63.4 HG2 GLU 93 + HB3 SER 300 far 0 70 0 - 8.4-85.3 HG3 GLU 85 + HB3 SER 100 far 0 85 0 - 9.2-35.1 Violated in 20 structures by 13.59 A. Peak 924 from c13no.peaks (1.97, 4.44, 64.49 ppm; 4.00 A): 0 out of 11 assignments used, quality = 0.00: HB ILE 61 + HB3 SER 100 far 2 61 3 - 2.1-60.0 HG2 PRO 43 + HB3 SER 300 far 1 44 3 - 4.6-45.7 HB3 PRO 37 + HB3 SER 100 far 0 75 0 - 6.1-63.6 HB3 ARG 78 + HB3 SER 300 far 0 72 0 - 6.2-70.2 HG3 PRO 46 + HB3 SER 100 far 0 40 0 - 6.8-60.1 HG2 PRO 43 + HB3 SER 100 far 0 44 0 - 7.1-65.1 HB3 GLU 40 + HB3 SER 100 far 0 57 0 - 7.3-65.8 HB3 ARG 78 + HB3 SER 100 far 0 72 0 - 7.8-45.3 HB2 LYS 73 + HB3 SER 100 far 0 53 0 - 7.9-47.1 HB3 GLU 40 + HB3 SER 300 far 0 57 0 - 8.5-50.2 HG3 PRO 46 + HB3 SER 300 far 0 40 0 - 9.9-54.7 Violated in 20 structures by 17.36 A. Peak 925 from c13no.peaks (4.26, 4.21, 64.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 926 from c13no.peaks (3.95, 3.95, 64.48 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 927 from c13no.peaks (4.31, 3.92, 23.08 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 928 from c13no.peaks (4.26, 3.92, 23.10 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 929 from c13no.peaks (4.43, 3.87, 64.53 ppm; 3.46 A): 1 out of 11 assignments used, quality = 0.83: * HB3 SER 100 + HB2 SER 100 OK 83 83 100 100 1.8-1.8 1.8=100 HB3 SER 100 - HB3 SER 88 far 2 88 3 - 3.7-31.6 HA PHE 41 - HB2 SER 300 far 2 70 3 - 4.2-50.6 HA PHE 41 - HB2 SER 100 far 0 70 0 - 5.2-66.1 HA ARG 71 - HB3 SER 88 far 0 82 0 - 5.6-30.5 HA ARG 71 - HB2 SER 300 far 0 76 0 - 6.4-70.9 HA PRO 37 - HB2 SER 100 far 0 81 0 - 7.6-64.7 HB3 SER 100 - HB2 SER 300 far 0 83 0 - 7.8-88.7 HA ARG 71 - HB2 SER 100 far 0 76 0 - 8.3-49.9 HA SER 72 - HB2 SER 300 far 0 59 0 - 8.7-72.0 HA SER 72 - HB3 SER 88 far 0 64 0 - 9.1-30.4 Violated in 0 structures by 0.00 A. Peak 930 from c13no.peaks (3.89, 3.88, 64.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 88 + HB3 SER 88 OK 99 99 - 100 Peak 938 from c13no.peaks (0.79, 0.81, 23.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 50 + QD2 LEU 50 OK 98 98 - 100 Peak 939 from c13no.peaks (3.87, 0.63, 23.10 ppm; 3.30 A): 1 out of 10 assignments used, quality = 0.97: * HA LEU 79 + QD1 LEU 79 OK 97 99 100 98 2.0-3.6 258=71, 3.0/1337=49, 3.0/586=38, ~585=24...(13) HA THR 64 - QD1 LEU 79 far 2 97 3 - 2.8-17.5 HB3 SER 88 - QD1 LEU 279 far 0 90 0 - 5.4-59.4 HA THR 64 - QD1 LEU 279 far 0 97 0 - 5.5-63.1 HB3 SER 88 - QD1 LEU 79 far 0 90 0 - 5.6-20.5 HD3 PRO 37 - QD1 LEU 79 far 0 100 0 - 7.1-33.8 HA LEU 79 - QD1 LEU 279 far 0 99 0 - 7.7-70.8 HD2 PRO 37 - QD1 LEU 79 far 0 100 0 - 8.2-34.3 HB2 SER 100 - QD1 LEU 279 far 0 93 0 - 9.0-37.8 HB2 SER 100 - QD1 LEU 79 far 0 93 0 - 9.9-37.9 Violated in 6 structures by 0.07 A. Peak 940 from c13no.peaks (0.74, 0.63, 23.11 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 66 - QD1 LEU 79 far 0 88 0 - 5.1-12.5 QD2 LEU 66 - QD1 LEU 279 far 0 88 0 - 5.8-35.1 QD2 LEU 79 - QD1 LEU 279 far 0 100 0 - 6.1-42.4 Violated in 0 structures by 0.00 A. Peak 941 from c13no.peaks (1.35, 0.63, 23.11 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.99: HG LEU 79 + QD1 LEU 79 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 ARG 94 - QD1 LEU 79 far 0 95 0 - 7.6-26.8 HG3 ARG 58 - QD1 LEU 279 far 0 96 0 - 7.6-62.7 HG LEU 79 - QD1 LEU 279 far 0 99 0 - 7.7-70.9 HB3 ARG 58 - QD1 LEU 79 far 0 88 0 - 8.2-15.1 HG3 ARG 58 - QD1 LEU 79 far 0 96 0 - 8.5-15.6 HG13 ILE 61 - QD1 LEU 79 far 0 75 0 - 8.6-18.8 HG13 ILE 61 - QD1 LEU 279 far 0 75 0 - 9.2-57.6 HG2 ARG 94 - QD1 LEU 279 far 0 95 0 - 9.6-52.6 HB3 ARG 58 - QD1 LEU 279 far 0 88 0 - 9.6-64.0 Violated in 0 structures by 0.00 A. Peak 942 from c13no.peaks (0.63, 0.63, 23.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 Peak 944 from c13no.peaks (1.87, 2.85, 58.03 ppm; 4.20 A): 1 out of 9 assignments used, quality = 0.96: * HB3 LEU 66 + HA LEU 66 OK 96 96 100 100 2.3-3.0 3.0=100 HB3 LYS 67 - HA LEU 66 far 2 65 3 - 5.5-6.6 HG3 ARG 71 - HA LEU 66 far 0 65 0 - 6.1-10.1 HB3 HIS 75 - HA LEU 66 far 0 78 0 - 8.2-12.3 HB3 ARG 71 - HA LEU 66 far 0 95 0 - 8.4-10.5 HB3 LEU 54 - HA LEU 66 far 0 90 0 - 9.1-12.3 HB3 ARG 71 - HA LEU 266 far 0 95 0 - 9.2-05.5 HB2 GLU 40 - HA LEU 66 far 0 60 0 - 9.2-23.2 HB3 LEU 66 - HA LEU 266 far 0 96 0 - 9.8-03.6 Violated in 0 structures by 0.00 A. Peak 945 from c13no.peaks (1.02, 2.85, 58.03 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.96: * HB2 LEU 66 + HA LEU 66 OK 96 96 100 100 2.3-2.9 3.0=100 QG2 ILE 61 - HA LEU 66 poor 12 90 23 59 4.0-8.4 1568/6.1=22, 1573/7.5=15, 1575/7.5=13, 713/3.0=10...(7) QG2 ILE 61 - HA LEU 266 lone 1 90 28 3 4.1-65.6 1568/6.1=2 HB2 LEU 66 - HA LEU 266 far 0 96 0 - 8.9-04.3 QB ALA 95 - HA LEU 66 far 0 54 0 - 9.5-34.2 Violated in 0 structures by 0.00 A. Peak 946 from c13no.peaks (0.76, 2.85, 58.03 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.97: * QD2 LEU 66 + HA LEU 66 OK 97 97 100 100 2.5-3.8 4.0=100 QD2 LEU 79 - HA LEU 266 far 0 78 0 - 6.6-62.7 QD2 LEU 79 - HA LEU 66 far 0 78 0 - 6.6-13.8 QD2 LEU 66 - HA LEU 266 far 0 97 0 - 7.7-69.3 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (3.79, 3.81, 57.10 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HA PHE 70 + HA PHE 70 OK 74 74 - 100 Peak 949 from c13no.peaks (3.89, 3.89, 52.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HA ALA 57 + HA ALA 57 OK 95 95 - 100 Peak 950 from c13no.peaks (2.36, 2.98, 51.61 ppm; 5.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 951 from c13no.peaks (2.27, 2.98, 51.61 ppm; 5.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 952 from c13no.peaks (2.17, 2.98, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 953 from c13no.peaks (4.56, 2.98, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 954 from c13no.peaks (2.92, 2.98, 51.61 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 956 from c13no.peaks (1.61, 3.78, 50.69 ppm; 4.07 A): 1 out of 7 assignments used, quality = 0.85: HB2 PRO 46 + HD2 PRO 46 OK 85 85 100 100 3.0-4.0 3.0=100 HB2 ARG 52 - HD2 PRO 246 far 2 100 3 - 4.0-99.8 HB2 PRO 46 - HD2 PRO 246 far 2 85 3 - 4.6-03.5 HG LEU 50 - HD2 PRO 246 far 2 68 3 - 5.4-06.2 HB2 ARG 52 - HD2 PRO 46 far 0 100 0 - 5.7-16.5 HG LEU 50 - HD2 PRO 46 far 0 68 0 - 7.6-14.1 HB2 LEU 82 - HD2 PRO 246 far 0 94 0 - 9.8-90.2 Violated in 0 structures by 0.00 A. Peak 964 from c13no.peaks (0.87, 4.55, 52.45 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 45 + HA LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 45 - HA LEU 245 far 2 99 3 - 5.3-05.4 QD2 LEU 54 - HA LEU 45 far 0 92 0 - 7.1-21.6 QG1 VAL 102 - HA LEU 245 far 0 88 0 - 7.1-19.2 QD2 LEU 54 - HA LEU 245 far 0 92 0 - 7.2-62.8 QG2 VAL 102 - HA LEU 245 far 0 98 0 - 8.3-19.0 Violated in 0 structures by 0.00 A. Peak 965 from c13no.peaks (2.02, 4.50, 52.86 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 966 from c13no.peaks (1.89, 4.50, 52.86 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 969 from c13no.peaks (0.37, 4.29, 53.23 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 970 from c13no.peaks (1.52, 4.56, 53.97 ppm; 4.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 971 from c13no.peaks (0.93, 4.56, 53.97 ppm; 4.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 972 from c13no.peaks (1.78, 4.46, 53.81 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 973 from c13no.peaks (1.57, 4.46, 53.81 ppm; 4.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 980 from c13no.peaks (1.94, 4.63, 53.85 ppm; 4.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 981 from c13no.peaks (1.85, 4.63, 53.85 ppm; 3.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 982 from c13no.peaks (1.49, 3.81, 53.52 ppm; 4.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 983 from c13no.peaks (3.23, 3.23, 53.52 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 984 from c13no.peaks (1.85, 3.23, 53.52 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 985 from c13no.peaks (1.78, 3.23, 53.52 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 986 from c13no.peaks (3.23, 6.36, 46.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 994 from c13no.peaks (0.96, 3.17, 43.79 ppm; 4.81 A): 1 out of 18 assignments used, quality = 0.96: * HB2 ARG 58 + HD3 ARG 58 OK 96 96 100 100 2.3-4.2 3.5=100 QD1 LEU 50 - HD3 ARG 258 far 1 59 3 - 4.6-68.3 QG2 VAL 84 - HD3 ARG 294 far 1 52 3 - 3.2-56.6 QD1 ILE 61 - HD3 ARG 258 lone 1 71 38 4 2.4-67.1 816/6.4=1 QD1 LEU 50 - HD3 ARG 58 far 0 59 0 - 6.5-12.7 QG2 VAL 84 - HD3 ARG 58 far 0 94 0 - 7.1-26.2 HG LEU 66 - HD3 ARG 58 far 0 61 0 - 7.4-10.6 QG2 VAL 84 - HD3 ARG 258 far 0 94 0 - 7.5-58.2 QD1 ILE 61 - HD3 ARG 58 far 0 71 0 - 7.6-12.2 QD1 LEU 54 - HD3 ARG 94 far 0 39 0 - 7.6-30.6 QD1 LEU 54 - HD3 ARG 58 far 0 76 0 - 7.7-12.6 QG2 VAL 84 - HD3 ARG 94 far 0 52 0 - 8.0-21.3 QD1 LEU 54 - HD3 ARG 294 far 0 39 0 - 8.3-49.6 HB2 ARG 58 - HD3 ARG 94 far 0 54 0 - 8.9-47.3 QD1 LEU 50 - HD3 ARG 294 far 0 29 0 - 9.2-37.2 QD1 ILE 61 - HD3 ARG 294 far 0 36 0 - 9.4-37.7 QD1 LEU 50 - HD3 ARG 94 far 0 29 0 - 9.4-39.9 HG LEU 66 - HD3 ARG 258 far 0 61 0 - 9.5-04.9 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.46, 3.46, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HD2 ARG 78 + HD2 ARG 78 OK 74 74 - 100 Peak 1005 from c13no.peaks (1.23, 1.25, 42.81 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: * HB3 LEU 45 + HB3 LEU 45 OK 93 93 - 100 HB2 LEU 50 + HB2 LEU 50 OK 42 42 - 100 Peak 1006 from c13no.peaks (0.61, 1.25, 42.81 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.68: * QD2 LEU 45 + HB3 LEU 45 OK 68 68 100 100 1.9-3.2 3.1=100 QD2 LEU 45 - HB3 LEU 245 far 2 68 3 - 3.8-70.4 QD2 LEU 45 - HB2 LEU 50 far 1 23 5 - 4.3-15.6 QD2 LEU 45 - HB2 LEU 250 far 0 23 0 - 6.0-69.6 QD1 LEU 79 - HB2 LEU 50 far 0 38 0 - 6.2-21.3 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (0.61, 0.88, 42.81 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.66: * QD2 LEU 45 + HB2 LEU 45 OK 66 66 100 100 1.9-3.2 3.1=100 QD2 LEU 45 - HB2 LEU 245 far 2 66 3 - 4.0-70.8 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.23, 0.88, 42.81 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.92: * HB3 LEU 45 + HB2 LEU 45 OK 92 92 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HB2 LEU 245 far 0 92 0 - 6.7-05.1 HB2 LEU 50 - HB2 LEU 245 far 0 97 0 - 6.7-02.4 QG2 THR 68 - HB2 LEU 245 far 0 92 0 - 6.7-63.7 HB2 LEU 50 - HB2 LEU 45 far 0 97 0 - 7.0-16.2 Violated in 0 structures by 0.00 A. Peak 1011 from c13no.peaks (1.31, 0.88, 42.81 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.99: * HG LEU 45 + HB2 LEU 45 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 45 - HB2 LEU 245 far 0 99 0 - 6.0-03.9 HB3 LEU 50 - HB2 LEU 45 far 0 97 0 - 6.7-14.8 HG13 ILE 61 - HB2 LEU 245 far 0 84 0 - 6.9-04.6 HG13 ILE 61 - HB2 LEU 45 far 0 84 0 - 7.2-11.4 HB3 ARG 58 - HB2 LEU 45 far 0 70 0 - 7.2-18.3 HB3 LEU 50 - HB2 LEU 245 far 0 97 0 - 7.2-02.8 HB3 ARG 58 - HB2 LEU 245 far 0 70 0 - 9.0-99.0 Violated in 0 structures by 0.00 A. Peak 1022 from c13no.peaks (4.54, 1.25, 42.81 ppm; 4.17 A): 1 out of 10 assignments used, quality = 0.99: * HA LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 HA LEU 45 - HB3 LEU 245 far 2 99 3 - 4.7-04.9 HA MET 98 - HB2 LEU 250 far 1 44 3 - 4.4-58.0 HA ARG 58 - HB3 LEU 45 far 0 78 0 - 5.8-17.6 HA ARG 58 - HB3 LEU 245 far 0 78 0 - 6.5-99.4 HA LEU 45 - HB2 LEU 50 far 0 45 0 - 7.0-16.2 HA MET 98 - HB2 LEU 50 far 0 44 0 - 7.7-49.3 HA LEU 45 - HB2 LEU 250 far 0 45 0 - 8.8-04.0 HA MET 98 - HB3 LEU 245 far 0 99 0 - 9.3-56.0 HA ARG 58 - HB2 LEU 50 far 0 30 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1023 from c13no.peaks (4.54, 0.88, 42.81 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 45 + HB2 LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 HA LEU 45 - HB2 LEU 245 far 2 99 3 - 5.3-05.4 HA ARG 58 - HB2 LEU 45 far 0 77 0 - 5.9-18.2 HA ARG 58 - HB2 LEU 245 far 0 77 0 - 7.2-99.9 HA MET 98 - HB2 LEU 245 far 0 99 0 - 8.2-55.7 Violated in 0 structures by 0.00 A. Peak 1026 from c13no.peaks (5.19, 4.80, 63.69 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1029 from c13no.peaks (7.08, 7.08, 56.12 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1045 from c13no.peaks (7.08, 7.08, 36.91 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1047 from c13no.peaks (6.83, 6.82, 35.38 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1048 from c13no.peaks (7.08, 7.08, 33.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1058 from c13no.peaks (4.59, 2.71, 41.22 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 1059 from c13no.peaks (2.91, 2.91, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 74 + HB3 ASP 74 OK 81 81 - 100 Peak 1060 from c13no.peaks (2.74, 2.91, 40.66 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.64: * HB2 ASP 74 + HB3 ASP 74 OK 64 64 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.91, 2.74, 40.61 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.69: * HB3 ASP 74 + HB2 ASP 74 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 TYR 101 - HB2 ASP 274 far 0 60 0 - 8.4-71.1 HB3 TYR 101 - HB2 ASP 74 far 0 60 0 - 9.3-46.6 HB2 CYS 53 - HB2 ASP 74 far 0 65 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (2.74, 2.74, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.56: * HB2 ASP 74 + HB2 ASP 74 OK 56 56 - 100 Peak 1063 from c13no.peaks (4.45, 3.07, 40.32 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.78: * HA PHE 41 + HB3 PHE 41 OK 78 78 100 100 2.4-3.0 3.0=100 HA PRO 37 - HB3 PHE 41 far 8 52 15 - 2.6-14.2 HA PHE 41 - HB3 PHE 241 far 2 78 3 - 3.2-06.5 HB3 SER 100 - HB3 PHE 241 far 0 58 0 - 5.5-47.5 HB3 SER 100 - HB3 PHE 41 far 0 58 0 - 6.0-63.0 HA PRO 37 - HB3 PHE 241 far 0 52 0 - 7.7-05.8 Violated in 0 structures by 0.00 A. Peak 1073 from c13no.peaks (3.22, 3.21, 40.32 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1089 from c13no.peaks (2.77, 2.78, 39.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: * HB3 ASN 38 + HB3 ASN 38 OK 67 67 - 100 Peak 1096 from c13no.peaks (1.34, 0.97, 36.36 ppm; 3.27 A): 2 out of 7 assignments used, quality = 0.90: * HB3 ARG 58 + HB2 ARG 58 OK 75 75 100 100 1.8-1.8 1.8=100 HG3 ARG 58 + HB2 ARG 58 OK 61 61 100 100 2.2-3.0 3.0=100 HG13 ILE 61 - HB2 ARG 258 far 7 68 10 - 3.6-00.3 HB3 LEU 50 - HB2 ARG 58 far 0 49 0 - 6.7-13.7 HG LEU 45 - HB2 ARG 58 far 0 41 0 - 6.8-18.0 HG LEU 45 - HB2 ARG 258 far 0 41 0 - 7.9-01.0 HG2 ARG 94 - HB2 ARG 58 far 0 79 0 - 8.6-46.3 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (1.34, 1.34, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: * HB3 ARG 58 + HB3 ARG 58 OK 67 67 - 100 Peak 1098 from c13no.peaks (2.95, 1.34, 36.36 ppm; 4.51 A): 3 out of 9 assignments used, quality = 0.88: * HD2 ARG 58 + HB3 ARG 58 OK 74 74 100 100 2.6-4.1 3.5=100 HB2 CYS 53 + HB3 ARG 58 OK 40 44 100 92 2.6-5.4 2243/4.0=43, 2242/1523=37, 2232/1521=36, 2016/2022=33...(8) HB2 TYR 59 + HB3 ARG 58 OK 21 75 33 88 5.5-7.3 4.0/1525=54, 6.6=32, 1775/3.5=19, 2368/3.0=13...(11) HB3 HIS 69 - HB3 ARG 58 far 13 75 18 - 5.2-8.9 HD2 ARG 52 - HB3 ARG 58 far 5 65 8 - 5.3-9.8 HB3 ASP 62 - HB3 ARG 258 far 3 51 5 - 5.5-01.5 HD2 ARG 94 - HB3 ARG 58 far 0 65 0 - 8.0-45.1 HE3 LYS 67 - HB3 ARG 258 far 0 44 0 - 8.7-07.1 HE3 LYS 67 - HB3 ARG 58 far 0 44 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 1099 from c13no.peaks (3.17, 1.34, 36.36 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.71: * HD3 ARG 58 + HB3 ARG 58 OK 71 71 100 100 2.0-4.2 3.5=100 HD3 PRO 46 - HB3 ARG 258 far 1 40 3 - 5.4-99.5 HD3 PRO 46 - HB3 ARG 58 far 0 40 0 - 6.8-20.2 HD3 ARG 94 - HB3 ARG 58 far 0 42 0 - 8.4-46.7 Violated in 0 structures by 0.00 A. Peak 1100 from c13no.peaks (0.95, 1.34, 36.36 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.69: * HB2 ARG 58 + HB3 ARG 58 OK 69 69 100 100 1.8-1.8 1.8=100 QD1 ILE 61 - HB3 ARG 258 far 7 66 10 - 2.7-65.3 QD1 LEU 54 - HB3 ARG 58 far 1 38 3 - 5.0-10.4 HG LEU 66 - HB3 ARG 58 far 0 60 0 - 5.8-9.1 QG2 VAL 84 - HB3 ARG 258 far 0 75 0 - 5.8-57.6 QD1 LEU 50 - HB3 ARG 58 far 0 59 0 - 6.6-12.5 QD1 ILE 61 - HB3 ARG 58 far 0 66 0 - 7.6-12.1 QD1 LEU 50 - HB3 ARG 258 far 0 59 0 - 7.8-66.4 QG2 VAL 84 - HB3 ARG 58 far 0 75 0 - 9.0-24.2 Violated in 0 structures by 0.00 A. Peak 1101 from c13no.peaks (2.95, 0.97, 36.36 ppm; 4.71 A): 3 out of 9 assignments used, quality = 0.91: * HD2 ARG 58 + HB2 ARG 58 OK 78 78 100 100 2.2-4.0 3.5=100 HB2 CYS 53 + HB2 ARG 58 OK 42 47 95 94 3.0-6.5 2243/4.0=46, 152/277=43, 2232/1522=38, 2016/2023=30...(10) HB2 TYR 59 + HB2 ARG 58 OK 25 79 35 89 5.1-7.5 4.0/816=58, 6.6=37, 1775/3.5=21, 2368/3.0=14...(9) HB3 HIS 69 - HB2 ARG 58 far 8 79 10 - 5.4-9.0 HD2 ARG 52 - HB2 ARG 58 far 5 69 8 - 4.0-10.1 HB3 ASP 62 - HB2 ARG 258 far 1 55 3 - 4.2-01.5 HE3 LYS 67 - HB2 ARG 258 far 0 47 0 - 8.2-07.0 HD2 ARG 94 - HB2 ARG 58 far 0 69 0 - 8.2-45.7 HG SER 63 - HB2 ARG 258 far 0 68 0 - 9.7-07.3 Violated in 0 structures by 0.00 A. Peak 1102 from c13no.peaks (3.17, 0.97, 36.36 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.75: * HD3 ARG 58 + HB2 ARG 58 OK 75 75 100 100 2.3-4.2 3.5=100 HD3 PRO 46 - HB2 ARG 258 far 1 43 3 - 3.9-99.4 HD3 PRO 46 - HB2 ARG 58 far 0 43 0 - 6.7-18.5 HD3 ARG 94 - HB2 ARG 58 far 0 45 0 - 8.9-47.3 Violated in 0 structures by 0.00 A. Peak 1104 from c13no.peaks (3.10, 3.11, 37.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HB3 PHE 70 + HB3 PHE 70 OK 94 94 - 100 Peak 1106 from c13no.peaks (0.63, 1.45, 41.45 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.0-3.0 3.1=100 QD1 LEU 79 - HB2 LEU 279 far 0 100 0 - 8.2-70.8 Violated in 0 structures by 0.00 A. Peak 1107 from c13no.peaks (1.36, 1.60, 41.39 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.4-2.9 3.0=100 HG LEU 79 - HB3 LEU 279 far 0 99 0 - 7.8-04.3 HG2 ARG 94 - HB3 LEU 79 far 0 79 0 - 8.8-28.5 HG3 ARG 58 - HB3 LEU 279 far 0 98 0 - 9.2-95.0 Violated in 0 structures by 0.00 A. Peak 1108 from c13no.peaks (1.36, 1.45, 41.45 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 58 - HB2 LEU 279 far 0 100 0 - 7.8-95.2 HG LEU 79 - HB2 LEU 279 far 0 100 0 - 8.3-05.4 HG2 ARG 94 - HB2 LEU 79 far 0 83 0 - 9.4-29.4 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (1.66, 1.86, 41.90 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.98: * HB2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 LYS 76 - HB3 LEU 66 far 0 55 0 - 5.8-18.4 HG3 LYS 73 - HB3 LEU 66 far 0 91 0 - 6.2-16.9 HG3 LYS 76 - HB3 LEU 66 far 0 75 0 - 7.6-17.6 HB2 LEU 54 - HB3 LEU 66 far 0 90 0 - 8.0-12.8 HG2 ARG 71 - HB3 LEU 66 far 0 52 0 - 8.3-11.5 HG3 LYS 76 - HB3 LEU 54 far 0 84 0 - 8.3-17.3 HD3 LYS 76 - HB3 LEU 54 far 0 63 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1110 from c13no.peaks (1.74, 1.86, 41.90 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 54 + HB3 LEU 54 OK 99 99 100 100 2.3-3.0 2.9=100 HG LEU 82 - HB3 LEU 54 far 0 97 0 - 7.0-25.5 HG LEU 54 - HB3 LEU 66 far 0 92 0 - 7.5-13.3 HG3 ARG 94 - HB3 LEU 254 far 0 61 0 - 8.2-80.6 Violated in 0 structures by 0.00 A. Peak 1111 from c13no.peaks (1.87, 1.86, 41.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB3 LEU 66 + HB3 LEU 66 OK 94 94 - 100 HB3 LEU 54 + HB3 LEU 54 OK 91 91 - 100 Peak 1112 from c13no.peaks (1.86, 1.67, 41.96 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.94: * HB3 LEU 54 + HB2 LEU 54 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 HIS 75 - HB2 LEU 54 far 0 60 0 - 4.6-16.0 HB3 ARG 94 - HB2 LEU 254 far 0 94 0 - 5.3-81.2 HB2 ARG 78 - HB2 LEU 54 far 0 55 0 - 6.1-20.8 HB3 LEU 66 - HB2 LEU 54 far 0 95 0 - 8.0-12.8 HB3 ARG 94 - HB2 LEU 54 far 0 94 0 - 9.1-38.4 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (1.67, 1.67, 41.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HB2 LEU 54 + HB2 LEU 54 OK 95 95 - 100 Peak 1114 from c13no.peaks (0.88, 1.67, 41.90 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.98: * QD2 LEU 54 + HB2 LEU 54 OK 98 98 100 100 2.1-3.2 3.1=100 QD2 LEU 82 - HB2 LEU 54 far 0 79 0 - 6.6-22.0 QG2 VAL 102 - HB2 LEU 54 far 0 99 0 - 7.0-45.5 QG1 VAL 102 - HB2 LEU 54 far 0 98 0 - 8.6-45.2 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (2.85, 1.86, 41.87 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.95: * HA LEU 66 + HB3 LEU 66 OK 93 93 100 100 2.3-3.0 3.0=100 HB3 ASN 65 + HB3 LEU 66 OK 25 56 48 92 4.5-6.6 4.4/712=54, 6.8=26, 1116/1.8=24, 3.9/1512=23...(13) HB3 ASN 65 - HB3 LEU 266 far 0 56 0 - 6.8-02.9 HB3 ASN 65 - HB3 LEU 54 far 0 57 0 - 7.8-16.6 HB3 ASN 65 - HB3 LEU 254 far 0 57 0 - 8.7-95.9 HA LEU 66 - HB3 LEU 54 far 0 93 0 - 9.1-12.3 HA LEU 66 - HB3 LEU 266 far 0 93 0 - 9.8-03.6 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.85, 1.02, 41.87 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.95: * HA LEU 66 + HB2 LEU 66 OK 92 92 100 100 2.3-2.9 3.0=100 HB3 ASN 65 + HB2 LEU 66 OK 41 56 83 89 4.1-6.0 4.4/713=43, 3.9/425=25, 6.8=24, 7.7/567=17...(12) HB3 ASN 65 - HB2 LEU 266 far 1 56 3 - 5.7-02.9 HA LEU 66 - HB2 LEU 266 far 0 92 0 - 8.9-04.3 Violated in 0 structures by 0.00 A. Peak 1120 from c13no.peaks (0.94, 1.86, 41.87 ppm; 3.33 A): 1 out of 18 assignments used, quality = 0.98: * HG LEU 66 + HB3 LEU 66 OK 98 98 100 100 2.2-3.0 3.0=100 QD1 ILE 61 - HB3 LEU 266 far 2 98 3 - 1.8-65.8 QD1 ILE 61 - HB3 LEU 254 far 2 98 3 - 4.4-58.5 QD1 ILE 61 - HB3 LEU 66 far 0 98 0 - 5.6-9.5 QG2 VAL 84 - HB3 LEU 54 far 0 85 0 - 6.2-26.1 HB2 ARG 58 - HB3 LEU 54 far 0 64 0 - 6.2-11.0 QD2 LEU 82 - HB3 LEU 54 far 0 59 0 - 6.2-21.5 HB2 ARG 58 - HB3 LEU 66 far 0 64 0 - 6.2-11.3 QD1 LEU 50 - HB3 LEU 66 far 0 98 0 - 6.9-10.8 HG LEU 66 - HB3 LEU 54 far 0 98 0 - 7.2-9.9 QG2 VAL 84 - HB3 LEU 266 far 0 84 0 - 7.2-57.5 QD1 ILE 61 - HB3 LEU 54 far 0 98 0 - 8.2-17.4 QG2 VAL 84 - HB3 LEU 66 far 0 84 0 - 8.8-23.0 QD1 LEU 50 - HB3 LEU 266 far 0 98 0 - 9.1-63.1 QD2 LEU 82 - HB3 LEU 266 far 0 59 0 - 9.3-63.4 QD2 LEU 82 - HB3 LEU 66 far 0 59 0 - 9.3-18.5 QD1 LEU 50 - HB3 LEU 254 far 0 98 0 - 9.4-59.5 HG LEU 66 - HB3 LEU 266 far 0 98 0 - 9.8-04.2 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (0.76, 1.86, 41.87 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.98: * QD2 LEU 66 + HB3 LEU 66 OK 98 98 100 100 2.0-3.1 3.1=100 QD2 LEU 79 - HB3 LEU 66 far 4 81 5 - 4.7-15.5 QD2 LEU 79 - HB3 LEU 54 far 2 81 3 - 2.6-17.0 QD2 LEU 66 - HB3 LEU 54 far 0 98 0 - 5.9-8.8 QD2 LEU 66 - HB3 LEU 266 far 0 98 0 - 7.8-70.0 QD2 LEU 79 - HB3 LEU 266 far 0 81 0 - 8.1-63.7 Violated in 0 structures by 0.00 A. Peak 1122 from c13no.peaks (0.28, 1.86, 41.87 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.98: * QD1 LEU 66 + HB3 LEU 66 OK 98 98 100 100 2.2-3.2 3.1=100 QD1 LEU 66 - HB3 LEU 54 far 0 98 0 - 5.6-7.9 QD1 LEU 66 - HB3 LEU 266 far 0 98 0 - 9.7-70.9 Violated in 0 structures by 0.00 A. Peak 1123 from c13no.peaks (1.44, 1.45, 41.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 79 + HB2 LEU 79 OK 99 99 - 100 Peak 1124 from c13no.peaks (1.60, 1.45, 41.45 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 67 - HB2 LEU 79 far 1 57 3 - 4.5-19.9 HB2 LEU 82 - HB2 LEU 79 far 0 99 0 - 4.8-7.3 HD2 LYS 76 - HB2 LEU 79 far 0 71 0 - 4.9-9.2 HB3 LEU 79 - HB2 LEU 279 far 0 100 0 - 6.2-04.0 HD2 LYS 76 - HB2 LEU 279 far 0 71 0 - 7.6-03.1 HB2 LEU 82 - HB2 LEU 279 far 0 99 0 - 7.9-06.2 HG2 LYS 67 - HB2 LEU 279 far 0 57 0 - 8.0-95.4 Violated in 0 structures by 0.00 A. Peak 1125 from c13no.peaks (1.44, 1.60, 41.39 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.97: * HB2 LEU 79 + HB3 LEU 79 OK 97 97 100 100 1.8-1.8 1.8=100 QB ALA 55 - HB3 LEU 79 far 5 94 5 - 4.4-14.8 HG2 ARG 78 - HB3 LEU 279 far 2 97 3 - 2.9-06.1 HG2 ARG 78 - HB3 LEU 79 far 2 97 3 - 4.6-8.0 HG2 LYS 80 - HB3 LEU 279 far 0 62 0 - 4.8-00.6 QB ALA 92 - HB3 LEU 79 far 0 81 0 - 5.7-21.7 HB2 LEU 79 - HB3 LEU 279 far 0 97 0 - 6.2-04.0 HG2 LYS 80 - HB3 LEU 79 far 0 62 0 - 6.4-8.2 HG2 LYS 77 - HB3 LEU 79 far 0 87 0 - 6.6-9.2 QB ALA 39 - HB3 LEU 79 far 0 85 0 - 8.4-34.2 QB ALA 92 - HB3 LEU 279 far 0 81 0 - 9.9-52.8 Violated in 0 structures by 0.00 A. Peak 1126 from c13no.peaks (1.60, 1.60, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 79 + HB3 LEU 79 OK 99 99 - 100 Peak 1130 from c13no.peaks (0.89, 1.78, 42.92 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QD2 LEU 82 - HB3 LEU 82 Peak 1135 from c13no.peaks (1.66, 3.22, 43.66 ppm; 2.46 A): 0 out of 14 assignments used, quality = 0.00: HD3 LYS 76 + HD3 ARG 94 far 0 40 0 - 4.8-30.7 HG3 LYS 73 + HD3 ARG 271 far 0 81 0 - 4.9-09.6 HG3 LYS 76 + HD3 ARG 94 far 0 58 0 - 5.0-31.1 HG3 LYS 73 + HD3 ARG 71 far 0 81 0 - 5.3-11.8 HG2 LYS 67 + HD3 ARG 71 far 0 46 0 - 5.4-12.2 HD3 LYS 76 + HD3 ARG 71 far 0 44 0 - 5.7-13.6 HG3 LYS 76 + HD3 ARG 71 far 0 63 0 - 6.9-13.6 HG3 LYS 76 + HD3 ARG 271 far 0 63 0 - 7.2-04.5 HD3 LYS 76 + HD3 ARG 271 far 0 44 0 - 7.3-06.8 HG3 LYS 73 + HD3 ARG 94 far 0 75 0 - 7.8-35.8 HB2 LEU 54 + HD3 ARG 294 far 0 74 0 - 8.7-80.5 HG2 LYS 67 + HD3 ARG 271 far 0 46 0 - 9.0-07.3 HG3 LYS 73 + HD3 ARG 294 far 0 75 0 - 9.1-84.3 HG3 LYS 76 + HD3 ARG 294 far 0 58 0 - 9.9-81.0 Violated in 20 structures by 4.51 A. Peak 1136 from c13no.peaks (4.59, 3.06, 38.92 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.74: * HA TYR 87 + HB3 TYR 87 OK 74 74 100 100 2.2-3.0 3.0=100 HA GLU 85 - HB3 TYR 87 far 5 69 8 - 4.3-9.1 HA GLU 85 - HB3 TYR 287 far 2 69 3 - 4.1-00.1 HA TYR 87 - HB3 TYR 287 far 0 74 0 - 5.8-02.8 Violated in 0 structures by 0.00 A. Peak 1137 from c13no.peaks (4.34, 2.89, 39.20 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.50: * HA ASN 65 + HB3 ASN 65 OK 50 50 100 100 2.2-3.0 3.0=100 HA ASN 65 - HB3 ASN 265 far 1 50 3 - 5.9-07.4 HA ALA 96 - HB3 ASN 65 far 1 27 3 - 5.2-48.4 HA ALA 96 - HB2 ASN 238 far 0 41 0 - 6.3-62.1 HA ASN 65 - HB2 ASN 38 far 0 72 0 - 7.0-26.0 HA ALA 96 - HB2 ASN 38 far 0 41 0 - 7.6-60.5 HA ALA 96 - HB3 TYR 301 far 0 40 0 - 8.5-82.2 HA ALA 96 - HB3 ASN 265 far 0 27 0 - 9.0-66.8 HA ASN 65 - HB3 TYR 301 far 0 70 0 - 9.3-60.6 HA ALA 96 - HB3 TYR 101 far 0 40 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 1138 from c13no.peaks (4.55, 2.89, 39.20 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.80: * HA TYR 101 + HB3 TYR 101 OK 80 80 100 100 2.3-3.0 3.0=100 HA MET 98 - HB3 ASN 65 far 0 50 0 - 5.6-48.5 HA LEU 45 - HB2 ASN 238 far 0 77 0 - 5.9-10.1 HA MET 98 - HB3 TYR 301 far 0 79 0 - 6.2-82.7 HA MET 98 - HB3 TYR 101 far 0 79 0 - 6.2-12.1 HA TYR 101 - HB3 TYR 301 far 0 80 0 - 6.5-88.8 HA TYR 101 - HB2 ASN 38 far 0 79 0 - 6.6-66.0 HA LEU 45 - HB3 ASN 265 far 0 49 0 - 7.4-01.6 HA MET 98 - HB2 ASN 38 far 0 78 0 - 8.6-60.6 HA LEU 45 - HB2 ASN 38 far 0 77 0 - 9.5-18.8 HA MET 98 - HB2 ASN 238 far 0 78 0 - 9.7-57.9 Violated in 0 structures by 0.00 A. Peak 1148 from c13no.peaks (4.07, 4.07, 55.79 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1149 from c13no.peaks (1.49, 3.95, 63.79 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.59: * HG12 ILE 61 + HA ILE 61 OK 59 59 100 100 2.6-3.6 4.1=100 HG12 ILE 61 - HA ILE 261 far 6 59 10 - 2.5-05.1 HG3 LYS 67 - HA ILE 261 far 0 48 0 - 8.4-00.0 HG3 LYS 67 - HA ILE 61 far 0 48 0 - 8.4-12.9 QB ALA 96 - HA ILE 261 far 0 48 0 - 8.6-35.4 QB ALA 96 - HA ILE 61 far 0 48 0 - 9.7-43.3 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (1.33, 3.95, 63.79 ppm; 4.75 A): 1 out of 10 assignments used, quality = 0.58: * HG13 ILE 61 + HA ILE 61 OK 58 58 100 100 2.7-4.2 4.1=100 HB3 LEU 50 - HA ILE 61 poor 14 49 58 48 1.9-9.9 3.1/10=16, 3.7/600=9, 4.4/2155=9, 1666/3.0=7...(10) HG13 ILE 61 - HA ILE 261 poor 13 58 23 - 3.8-04.2 HB3 LEU 50 - HA ILE 261 far 5 49 10 - 3.5-03.4 HG LEU 45 - HA ILE 61 far 1 44 3 - 4.7-11.9 HG LEU 45 - HA ILE 261 far 1 44 3 - 5.6-04.6 HG3 ARG 58 - HA ILE 261 far 1 29 3 - 6.3-01.9 HB3 ARG 58 - HA ILE 261 far 0 59 0 - 6.8-99.6 HG3 ARG 58 - HA ILE 61 far 0 29 0 - 8.7-11.6 HB3 ARG 58 - HA ILE 61 far 0 59 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (1.49, 0.94, 14.09 ppm; 3.18 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 61 - QD1 ILE 261 far 2 100 3 - 4.4-69.9 HG3 LYS 67 - QD1 ILE 261 far 2 90 3 - 3.5-68.1 QB ALA 96 - QD1 ILE 61 far 0 90 0 - 5.5-37.4 QB ALA 96 - QD1 ILE 261 far 0 90 0 - 6.4-14.0 HG3 LYS 67 - QD1 ILE 61 far 0 90 0 - 7.0-11.9 QB ALA 92 - QD1 ILE 261 far 0 60 0 - 9.0-17.5 HG2 LYS 80 - QD1 ILE 261 far 0 80 0 - 9.8-53.6 Violated in 0 structures by 0.00 A. Peak 1155 from c13no.peaks (1.49, 1.99, 39.17 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.83: * HG12 ILE 61 + HB ILE 61 OK 83 83 100 100 2.5-3.0 3.0=100 HG12 ILE 61 - HB ILE 261 far 4 83 5 - 4.1-03.8 HG3 LYS 67 - HB ILE 261 far 0 70 0 - 7.3-00.0 QB ALA 96 - HB ILE 61 far 0 70 0 - 8.7-44.7 QB ALA 96 - HB ILE 261 far 0 70 0 - 9.2-35.4 Violated in 0 structures by 0.00 A. Peak 1156 from c13no.peaks (1.33, 1.99, 39.17 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.82: * HG13 ILE 61 + HB ILE 61 OK 82 82 100 100 2.3-3.0 3.0=100 HB3 LEU 50 - HB ILE 61 far 13 71 18 - 3.9-11.8 HB3 LEU 50 - HB ILE 261 far 4 71 5 - 3.9-02.1 HB3 ARG 58 - HB ILE 261 far 2 83 3 - 4.6-98.2 HG13 ILE 61 - HB ILE 261 far 2 82 3 - 4.2-02.9 HG3 ARG 58 - HB ILE 261 far 1 43 3 - 4.2-00.6 HG LEU 45 - HB ILE 261 far 0 64 0 - 5.3-03.3 HG LEU 45 - HB ILE 61 far 0 64 0 - 6.8-12.4 HG3 ARG 58 - HB ILE 61 far 0 43 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1157 from c13no.peaks (3.95, 3.95, 63.79 ppm; diagonal): 1 out of 1 assignment used, quality = 0.44: * HA ILE 61 + HA ILE 61 OK 44 44 - 100 Peak 1158 from c13no.peaks (2.39, 2.61, 42.19 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.89: * HB3 ASP 42 + HB2 ASP 42 OK 89 89 100 100 1.8-1.8 1.8=100 HB3 ASP 42 - HB2 ASP 242 far 0 89 0 - 6.6-06.3 HG3 GLN 89 - HB2 ASP 242 far 0 87 0 - 8.8-75.6 HG2 GLN 89 - HB2 ASP 242 far 0 87 0 - 9.7-75.3 Violated in 0 structures by 0.00 A. Peak 1159 from c13no.peaks (2.39, 2.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB3 ASP 42 + HB3 ASP 42 OK 89 89 - 100 Peak 1160 from c13no.peaks (2.61, 2.39, 42.19 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.90: * HB2 ASP 42 + HB3 ASP 42 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 ASP 36 - HB3 ASP 42 far 0 89 0 - 6.2-12.9 HB2 ASP 42 - HB3 ASP 242 far 0 90 0 - 6.6-06.3 Violated in 0 structures by 0.00 A. Peak 1162 from c13no.peaks (1.85, 0.28, 24.36 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.97: * HB3 LEU 66 + QD1 LEU 66 OK 97 97 100 100 2.2-3.2 3.1=100 HB3 LEU 54 - QD1 LEU 66 far 0 100 0 - 5.6-7.9 HG3 ARG 71 - QD1 LEU 66 far 0 97 0 - 6.6-8.9 HB3 ARG 71 - QD1 LEU 66 far 0 98 0 - 7.1-9.0 HB3 ARG 71 - QD1 LEU 266 far 0 98 0 - 8.8-70.3 HB3 ARG 94 - QD1 LEU 266 far 0 96 0 - 9.2-45.1 HB3 LEU 66 - QD1 LEU 266 far 0 97 0 - 9.7-70.9 Violated in 0 structures by 0.00 A. Peak 1163 from c13no.peaks (2.85, 0.28, 24.36 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.95: * HA LEU 66 + QD1 LEU 66 OK 95 97 100 99 1.6-2.2 242=85, 3.0/722=36, 1653/1910=29, 3.6/1525=25...(13) HB3 ASN 65 - QD1 LEU 66 far 6 60 10 - 4.1-6.2 HB3 ASN 65 - QD1 LEU 266 far 6 60 10 - 4.5-67.6 HA LEU 66 - QD1 LEU 266 far 0 97 0 - 7.8-70.9 Violated in 0 structures by 0.00 A. Peak 1164 from c13no.peaks (1.87, 0.94, 26.65 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 67 - HG LEU 66 far 0 70 0 - 6.4-8.0 HB3 LEU 54 - HG LEU 66 far 0 95 0 - 7.2-9.9 HB3 HIS 75 - HG LEU 66 far 0 84 0 - 7.6-13.1 HB2 GLU 40 - HG LEU 66 far 0 65 0 - 7.9-24.1 HB2 GLU 40 - HG LEU 266 far 0 65 0 - 8.3-01.5 HG3 ARG 71 - HG LEU 66 far 0 70 0 - 8.6-13.0 HB2 ARG 78 - HG LEU 66 far 0 80 0 - 8.9-16.6 HB3 LEU 66 - HG LEU 266 far 0 100 0 - 9.8-04.2 Violated in 0 structures by 0.00 A. Peak 1165 from c13no.peaks (0.94, 0.93, 26.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 Peak 1166 from c13no.peaks (0.76, 0.76, 26.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1167 from c13no.peaks (1.87, 0.76, 26.58 ppm; 4.30 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.0-3.1 3.1=100 HB3 LYS 67 + QD2 LEU 66 OK 44 71 70 90 4.0-7.3 3.9/570=49, 7.0=23, 7.5/721=18, ~1233=14...(14) HB3 HIS 75 - QD2 LEU 66 far 0 85 0 - 5.9-11.0 HB3 LEU 54 - QD2 LEU 66 far 0 95 0 - 5.9-8.8 HB2 ARG 78 - QD2 LEU 66 far 0 80 0 - 6.6-14.4 HG3 ARG 71 - QD2 LEU 66 far 0 71 0 - 6.6-10.3 HB2 GLU 40 - QD2 LEU 66 far 0 65 0 - 7.2-22.0 HB3 LEU 66 - QD2 LEU 266 far 0 100 0 - 7.8-70.0 HB3 ARG 71 - QD2 LEU 66 far 0 99 0 - 8.0-11.0 HB3 HIS 75 - QD2 LEU 266 far 0 85 0 - 8.1-64.5 HB2 GLU 40 - QD2 LEU 266 far 0 65 0 - 8.2-69.6 HB3 ARG 71 - QD2 LEU 266 far 0 99 0 - 9.3-70.3 HB2 ARG 78 - QD2 LEU 266 far 0 80 0 - 9.5-60.7 HB VAL 102 - QD2 LEU 266 far 0 83 0 - 9.7-28.7 Violated in 0 structures by 0.00 A. Peak 1168 from c13no.peaks (2.85, 0.76, 26.58 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.98: * HA LEU 66 + QD2 LEU 66 OK 96 96 100 100 2.5-3.8 4.0=100 HB3 ASN 65 + QD2 LEU 66 OK 46 60 80 96 3.0-7.4 4.4/721=68, 6.6=57, 7.7/570=33, 1116/3.1=27...(7) HB3 ASN 65 - QD2 LEU 266 far 4 60 8 - 4.2-69.2 HA LEU 66 - QD2 LEU 266 far 0 96 0 - 7.7-69.3 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (1.02, 1.02, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HB2 LEU 66 + HB2 LEU 66 OK 97 97 - 100 Peak 1170 from c13no.peaks (0.94, 1.02, 41.87 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.97: * HG LEU 66 + HB2 LEU 66 OK 97 97 100 100 2.2-2.9 3.0=100 QD1 ILE 61 - HB2 LEU 266 far 2 97 3 - 3.0-65.8 QD1 ILE 61 - HB2 LEU 66 far 2 97 3 - 4.5-8.4 QD1 LEU 50 - HB2 LEU 66 far 0 97 0 - 6.0-9.9 QG2 VAL 84 - HB2 LEU 266 far 0 84 0 - 6.3-56.1 HB2 ARG 58 - HB2 LEU 66 far 0 63 0 - 7.3-11.1 QD1 LEU 50 - HB2 LEU 266 far 0 97 0 - 8.8-63.7 QD2 LEU 82 - HB2 LEU 66 far 0 58 0 - 9.0-19.8 QG2 VAL 84 - HB2 LEU 66 far 0 84 0 - 10.0-22.8 Violated in 0 structures by 0.00 A. Peak 1171 from c13no.peaks (0.76, 1.02, 41.87 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: * QD2 LEU 66 + HB2 LEU 66 OK 97 97 100 100 1.9-3.1 3.1=100 QD2 LEU 79 - HB2 LEU 66 far 4 80 5 - 5.4-15.6 QD2 LEU 66 - HB2 LEU 266 far 0 97 0 - 7.9-70.1 QD2 LEU 79 - HB2 LEU 266 far 0 80 0 - 8.4-62.3 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (0.28, 1.02, 41.87 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.98: * QD1 LEU 66 + HB2 LEU 66 OK 98 98 100 100 2.2-3.2 3.1=100 QD1 LEU 66 - HB2 LEU 266 far 0 98 0 - 9.0-70.6 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (2.39, 2.38, 34.72 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1177 from c13no.peaks (2.39, 2.12, 34.72 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 1178 from c13no.peaks (2.13, 2.12, 34.72 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1179 from c13no.peaks (3.51, 2.12, 34.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1180 from c13no.peaks (3.60, 2.12, 34.72 ppm; 5.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1181 from c13no.peaks (1.85, 2.38, 34.72 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1182 from c13no.peaks (1.85, 2.12, 34.72 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from c13no.peaks (3.60, 4.68, 63.02 ppm; 5.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 1184 from c13no.peaks (3.52, 4.68, 63.02 ppm; 3.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 1185 from c13no.peaks (3.60, 3.59, 50.34 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1186 from c13no.peaks (2.13, 2.38, 34.72 ppm; 3.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1187 from c13no.peaks (1.84, 3.59, 50.34 ppm; 3.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 1188 from c13no.peaks (1.84, 3.53, 50.35 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 1189 from c13no.peaks (3.02, 1.60, 34.45 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.86: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 100 100 2.1-3.5 3.6=100 HB3 TYR 87 - HB2 ARG 252 far 0 59 0 - 7.8-81.9 Violated in 0 structures by 0.00 A. Peak 1191 from c13no.peaks (1.60, 1.60, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HB2 ARG 52 + HB2 ARG 52 OK 95 95 - 100 Peak 1197 from c13no.peaks (1.27, 1.60, 34.45 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.95: * HG2 ARG 52 + HB2 ARG 52 OK 95 95 100 100 2.2-3.0 2.9=100 HB3 LEU 45 - HB2 ARG 52 far 5 66 8 - 4.7-17.1 HB3 LEU 45 - HB2 ARG 252 far 2 66 3 - 3.9-98.5 Violated in 0 structures by 0.00 A. Peak 1198 from c13no.peaks (1.13, 1.60, 34.45 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 52 + HB2 ARG 52 OK 90 90 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1200 from c13no.peaks (5.04, 1.60, 34.45 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: * HA ARG 52 + HB2 ARG 52 OK 96 96 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1201 from c13no.peaks (1.44, 1.60, 34.45 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.96: * HB3 ARG 52 + HB2 ARG 52 OK 96 96 100 100 1.8-1.8 1.8=100 QB ALA 39 - HB2 ARG 52 far 0 82 0 - 6.6-22.4 QB ALA 92 - HB2 ARG 52 far 0 78 0 - 6.8-33.0 QB ALA 55 - HB2 ARG 52 far 0 90 0 - 7.8-9.7 QB ALA 39 - HB2 ARG 252 far 0 82 0 - 8.6-70.7 Violated in 0 structures by 0.00 A. Peak 1202 from c13no.peaks (1.60, 1.44, 34.45 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.96: * HB2 ARG 52 + HB3 ARG 52 OK 96 96 100 100 1.8-1.8 1.8=100 HG LEU 50 - HB3 ARG 52 far 0 76 0 - 5.6-11.0 HB2 PRO 46 - HB3 ARG 252 far 0 65 0 - 6.1-96.9 HB2 PRO 46 - HB3 ARG 52 far 0 65 0 - 8.6-15.8 HD2 LYS 76 - HB3 ARG 52 far 0 62 0 - 8.6-21.7 Violated in 0 structures by 0.00 A. Peak 1203 from c13no.peaks (1.44, 1.44, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 ARG 52 + HB3 ARG 52 OK 96 96 - 100 Peak 1204 from c13no.peaks (1.27, 1.44, 34.45 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.96: * HG2 ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 LEU 45 - HB3 ARG 252 far 2 67 3 - 4.7-97.6 HB3 LEU 45 - HB3 ARG 52 far 2 67 3 - 4.9-17.9 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.13, 1.44, 34.45 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.91: * HG3 ARG 52 + HB3 ARG 52 OK 91 91 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1206 from c13no.peaks (3.02, 1.44, 34.45 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.87: * HD3 ARG 52 + HB3 ARG 52 OK 87 87 100 100 2.2-3.9 3.6=100 HB3 TYR 87 - HB3 ARG 252 far 0 60 0 - 8.7-83.4 Violated in 0 structures by 0.00 A. Peak 1207 from c13no.peaks (2.97, 1.44, 34.45 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.98: * HD2 ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.5-3.6 3.6=100 HB2 TYR 59 + HB3 ARG 52 OK 51 87 60 98 2.9-7.7 2.5/91=74, ~90=51, 4.4/224=38, ~1768=30...(8) HD2 ARG 58 - HB3 ARG 52 far 11 74 15 - 3.4-8.9 HB3 HIS 69 - HB3 ARG 52 far 0 87 0 - 6.2-10.7 HG SER 63 - HB3 ARG 52 far 0 97 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 1208 from c13no.peaks (5.04, 1.44, 34.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: * HA ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1209 from c13no.peaks (5.04, 5.06, 54.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA ARG 52 + HA ARG 52 OK 86 86 - 100 Peak 1213 from c13no.peaks (2.98, 3.02, 44.03 ppm; 2.56 A): 1 out of 4 assignments used, quality = 0.84: HD2 ARG 52 + HD3 ARG 52 OK 84 84 100 100 1.8-1.8 1.8=100 HB2 TYR 59 - HD3 ARG 52 far 2 67 3 - 4.0-8.9 HD2 ARG 58 - HD3 ARG 52 far 1 51 3 - 2.9-10.0 HB3 HIS 69 - HD3 ARG 52 far 0 67 0 - 6.8-13.6 Reference assignment not found: HD3 ARG 52 - HD3 ARG 52 Violated in 0 structures by 0.00 A. Peak 1214 from c13no.peaks (2.97, 1.60, 34.45 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.98: * HD2 ARG 52 + HB2 ARG 52 OK 96 96 100 100 2.0-4.0 3.6=100 HB2 TYR 59 + HB2 ARG 52 OK 61 86 73 97 3.4-6.3 2.5/90=66, ~91=49, 1.8/1768=39, 1207/1.8=26...(9) HD2 ARG 58 - HB2 ARG 52 far 13 73 18 - 3.8-7.9 HB3 HIS 69 - HB2 ARG 52 far 0 86 0 - 6.2-11.5 HB2 TYR 59 - HB2 ARG 252 far 0 86 0 - 9.5-02.4 HG SER 63 - HB2 ARG 52 far 0 96 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 1217 from c13no.peaks (2.97, 2.97, 44.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HD2 ARG 52 + HD2 ARG 52 OK 97 97 - 100 Peak 1221 from c13no.peaks (0.93, 1.49, 27.63 ppm; 3.05 A): 1 out of 11 assignments used, quality = 1.00: * QD1 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 50 - HG12 ILE 61 far 17 100 18 - 3.5-9.4 HG LEU 66 - HG12 ILE 261 far 2 100 3 - 4.2-97.3 QD1 ILE 61 - HG12 ILE 261 far 2 100 3 - 4.4-69.9 HB2 ARG 58 - HG12 ILE 261 far 0 64 0 - 4.7-00.3 QD1 LEU 50 - HG12 ILE 261 far 0 100 0 - 4.9-70.9 HG LEU 66 - HG12 ILE 61 far 0 100 0 - 5.8-10.6 QG2 VAL 84 - HG12 ILE 261 far 0 86 0 - 8.8-50.1 QD2 LEU 82 - HG12 ILE 61 far 0 64 0 - 9.5-24.3 QD2 LEU 82 - HG12 ILE 261 far 0 64 0 - 9.8-56.0 QG2 VAL 84 - HG12 ILE 61 far 0 86 0 - 10.0-29.1 Violated in 0 structures by 0.00 A. Peak 1222 from c13no.peaks (1.33, 1.33, 27.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG13 ILE 61 OK 99 99 - 100 HG2 ARG 94 + HG2 ARG 94 OK 98 98 - 100 Peak 1223 from c13no.peaks (1.49, 1.49, 27.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Peak 1224 from c13no.peaks (1.99, 1.49, 27.61 ppm; 3.79 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 46 - HG12 ILE 61 far 8 80 10 - 2.8-12.7 HB ILE 61 - HG12 ILE 261 far 7 100 8 - 4.1-03.8 HB3 GLU 40 - HG12 ILE 61 far 2 100 3 - 3.3-19.6 HB3 PRO 37 - HG12 ILE 61 far 2 96 3 - 4.9-21.1 HG3 PRO 46 - HG12 ILE 261 far 2 80 3 - 4.8-05.5 HB3 GLU 90 - HG12 ILE 261 far 0 62 0 - 7.6-72.3 HG3 PRO 43 - HG12 ILE 61 far 0 60 0 - 8.1-18.8 HB3 GLU 40 - HG12 ILE 261 far 0 100 0 - 8.1-08.2 Violated in 0 structures by 0.00 A. Peak 1225 from c13no.peaks (1.99, 1.33, 27.56 ppm; 3.69 A): 1 out of 13 assignments used, quality = 0.99: * HB ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 PRO 46 - HG13 ILE 61 far 10 79 13 - 3.1-12.6 HG3 PRO 46 - HG13 ILE 261 far 4 79 5 - 4.8-05.5 HB3 GLU 40 - HG13 ILE 61 far 2 100 3 - 3.4-20.5 HB ILE 61 - HG13 ILE 261 far 2 99 3 - 4.2-02.9 HB3 PRO 37 - HG13 ILE 61 far 2 95 3 - 4.6-20.7 HB3 GLU 90 - HG2 ARG 94 far 2 61 3 - 5.1-15.4 HB3 GLU 90 - HG13 ILE 261 far 0 61 0 - 7.7-73.8 HB3 GLU 40 - HG2 ARG 94 far 0 99 0 - 8.6-56.3 HG3 PRO 43 - HG13 ILE 61 far 0 59 0 - 9.0-19.2 HB3 PRO 37 - HG2 ARG 94 far 0 95 0 - 9.0-57.0 HB3 GLU 40 - HG13 ILE 261 far 0 100 0 - 9.7-08.3 HG3 PRO 46 - HG2 ARG 294 far 0 79 0 - 9.8-71.1 Violated in 0 structures by 0.00 A. Peak 1226 from c13no.peaks (1.60, 0.93, 69.92 ppm; 5.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 1227 from c13no.peaks (1.64, 1.63, 25.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HG2 LYS 67 + HG2 LYS 67 OK 97 97 - 100 Peak 1229 from c13no.peaks (2.98, 3.78, 60.49 ppm; 4.90 A): 2 out of 6 assignments used, quality = 0.97: * HE3 LYS 67 + HA LYS 67 OK 92 94 98 100 4.1-6.0 3.0/714=84, 3.7/162=79, 3.7/1235=73, 6.5=44...(9) HB3 HIS 69 + HA LYS 67 OK 57 62 95 96 4.3-6.4 4.5/1985=49, 2176/5.4=41, 6.8/2189=33, 4.0/488=26...(10) HB2 HIS 75 - HA LYS 67 poor 16 87 30 61 4.9-8.1 1506/2189=31, 4.0/261=23, 2619=18, 629/627=8 HG SER 63 - HA LYS 67 lone 4 87 30 16 4.6-8.1 824/1235=15 HB2 HIS 75 - HA LYS 267 far 0 87 0 - 6.7-00.7 HE3 LYS 76 - HA LYS 67 far 0 86 0 - 8.0-15.5 Violated in 3 structures by 0.00 A. Peak 1230 from c13no.peaks (3.78, 3.78, 60.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA LYS 67 + HA LYS 67 OK 91 91 - 100 Peak 1231 from c13no.peaks (1.90, 1.90, 32.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 LYS 67 + HB3 LYS 67 OK 100 100 - 100 HB3 LYS 77 + HB3 LYS 77 OK 87 87 - 100 HB3 LYS 76 + HB3 LYS 76 OK 68 68 - 100 HB3 LYS 80 + HB3 LYS 80 OK 60 60 - 100 HB2 LYS 80 + HB2 LYS 80 OK 60 60 - 100 Peak 1233 from c13no.peaks (1.88, 3.78, 60.49 ppm; 3.32 A): 2 out of 15 assignments used, quality = 0.97: * HB3 LYS 67 + HA LYS 67 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 LEU 66 + HA LYS 67 OK 69 76 98 93 3.7-4.5 562/3.0=28, ~567=25, 6.0=17, 848/3.6=17...(19) HB3 LYS 76 - HA LYS 67 far 6 83 8 - 4.6-13.1 HB3 HIS 75 - HA LYS 67 far 2 94 3 - 4.1-9.2 HB3 ARG 71 - HA LYS 67 far 0 72 0 - 5.1-8.3 HB3 LYS 76 - HA LYS 267 far 0 83 0 - 6.0-96.1 HB3 HIS 75 - HA LYS 267 far 0 94 0 - 7.2-00.8 HB2 ARG 78 - HA LYS 67 far 0 93 0 - 7.9-14.5 HB3 ARG 71 - HA LYS 267 far 0 72 0 - 8.6-07.7 HB3 LYS 73 - HA LYS 67 far 0 60 0 - 8.7-14.9 HB3 LEU 54 - HA LYS 67 far 0 57 0 - 9.1-12.4 HB2 ARG 78 - HA LYS 267 far 0 93 0 - 9.2-98.1 HB VAL 102 - HA LYS 267 far 0 93 0 - 9.4-57.8 HB3 LYS 77 - HA LYS 67 far 0 67 0 - 9.9-15.4 HB3 GLU 85 - HA LYS 267 far 0 78 0 - 9.9-87.4 Violated in 0 structures by 0.00 A. Peak 1234 from c13no.peaks (1.69, 3.78, 60.49 ppm; 4.23 A): 1 out of 9 assignments used, quality = 0.91: * HD3 LYS 67 + HA LYS 67 OK 91 91 100 100 2.2-4.4 714=96, 2.9/162=75, 2.9/1235=68, 1980/3.0=46...(19) HG3 LYS 76 - HA LYS 67 far 7 91 8 - 4.5-14.3 HG2 ARG 71 - HA LYS 67 far 5 94 5 - 5.3-8.8 HD3 LYS 76 - HA LYS 67 far 0 94 0 - 5.9-14.8 HG3 LYS 73 - HA LYS 67 far 0 72 0 - 6.3-13.1 HG3 LYS 76 - HA LYS 267 far 0 91 0 - 7.9-97.0 HB2 LEU 54 - HA LYS 67 far 0 76 0 - 8.8-13.1 HD3 LYS 76 - HA LYS 267 far 0 94 0 - 9.5-99.2 HG2 ARG 71 - HA LYS 267 far 0 94 0 - 9.6-08.9 Violated in 2 structures by 0.01 A. Peak 1235 from c13no.peaks (1.62, 3.78, 60.49 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.91: * HG2 LYS 67 + HA LYS 67 OK 91 91 100 100 2.6-4.1 4.1=87, 1.8/162=85, 2.9/714=62, 565/3.0=61...(20) HD2 LYS 76 - HA LYS 67 far 0 94 0 - 6.2-15.1 HB3 LEU 79 - HA LYS 67 far 0 72 0 - 6.7-15.2 HB3 LEU 79 - HA LYS 267 far 0 72 0 - 8.9-96.3 HD2 LYS 76 - HA LYS 267 far 0 94 0 - 9.2-97.7 HB2 ARG 52 - HA LYS 67 far 0 80 0 - 10.0-12.6 Violated in 3 structures by 0.02 A. Peak 1236 from c13no.peaks (1.69, 1.89, 32.16 ppm; 2.62 A): 6 out of 57 assignments used, quality = 0.99: * HD3 LYS 67 + HB3 LYS 67 OK 80 98 100 81 2.0-3.4 3.5=41, 2.9/1237=25, 714/3.0=24, 1980/3.9=12...(11) HG3 LYS 76 + HB3 LYS 76 OK 59 64 100 91 2.2-3.0 3.0=70, 1922/3.7=16, 169/3.0=16, 3.0/1237=15...(14) HD3 LYS 76 + HB3 LYS 76 OK 55 68 100 82 2.5-3.8 3.8=32, 1.8/1237=22, 828/3.0=18, ~2683=12...(13) HD3 LYS 80 + HB2 LYS 80 OK 41 55 100 74 2.3-4.0 3.8=33, 218/3.0=23, 2338/4.0=10, 733/2.9=9...(13) HD3 LYS 80 + HB3 LYS 80 OK 37 55 90 74 2.5-4.1 3.8=33, 218/3.0=23, 2338/4.0=10, 733/2.9=9...(13) HD3 LYS 77 + HB3 LYS 77 OK 27 49 98 56 2.0-3.8 3.7=34, 2691/3.0=9, ~2692=9, 2684/4.0=6...(7) HD3 LYS 67 - HB3 LYS 76 far 11 64 18 - 2.0-15.8 HD3 LYS 76 - HB3 LYS 77 far 7 91 8 - 3.2-9.1 HG3 LYS 76 - HB3 LYS 67 far 5 99 5 - 3.5-15.3 HD3 LYS 77 - HB3 LYS 80 far 5 37 13 - 3.2-7.3 HD3 LYS 77 - HB2 LYS 80 far 5 37 13 - 3.3-7.3 HD3 LYS 80 - HB3 LYS 76 far 4 51 8 - 2.7-11.7 HD3 LYS 76 - HB2 LYS 80 far 4 73 5 - 3.5-11.0 HG3 LYS 76 - HB2 LYS 80 far 3 70 5 - 3.4-9.3 HD3 LYS 76 - HB3 LYS 67 far 0 100 0 - 4.1-15.9 HG3 LYS 76 - HB3 LYS 77 far 0 88 0 - 4.4-7.8 HD3 LYS 76 - HB3 LYS 80 far 0 73 0 - 4.5-12.5 HG2 ARG 71 - HB3 LYS 67 far 0 100 0 - 4.8-8.9 HG3 LYS 76 - HB3 LYS 80 far 0 70 0 - 5.0-10.7 HG2 ARG 71 - HB3 LYS 76 far 0 67 0 - 5.0-13.7 HD3 LYS 77 - HB3 LYS 76 far 0 34 0 - 5.1-9.1 HD3 LYS 80 - HB3 LYS 77 far 0 72 0 - 5.3-9.1 HG3 LYS 73 - HB3 LYS 67 far 0 80 0 - 5.3-13.9 HG3 LYS 73 - HB3 LYS 77 far 0 68 0 - 5.4-9.5 HG3 LYS 73 - HB3 LYS 76 far 0 47 0 - 5.9-8.2 HG3 LYS 76 - HB3 LYS 267 far 0 99 0 - 5.9-98.3 HD3 LYS 67 - HB3 LYS 276 far 0 64 0 - 6.1-96.9 HG3 ARG 94 - HB3 LYS 76 far 0 35 0 - 6.4-28.8 HD3 LYS 67 - HB2 LYS 80 far 0 69 0 - 6.6-21.0 HG2 ARG 71 - HB3 LYS 77 far 0 91 0 - 6.7-16.1 HD3 LYS 76 - HB3 LYS 267 far 0 100 0 - 7.1-00.5 HD3 LYS 76 - HB3 LYS 276 far 0 68 0 - 7.4-04.4 HD3 LYS 67 - HB3 LYS 80 far 0 69 0 - 7.6-22.4 HG3 ARG 94 - HB3 LYS 80 far 0 39 0 - 7.8-29.5 HD3 LYS 76 - HB3 LYS 277 far 0 91 0 - 7.8-04.3 HD3 LYS 67 - HB3 LYS 77 far 0 87 0 - 7.9-18.3 HG3 LYS 73 - HB2 LYS 80 far 0 52 0 - 8.4-14.1 HG2 ARG 71 - HB3 LYS 267 far 0 100 0 - 8.4-10.2 HG3 LYS 76 - HB3 LYS 276 far 0 64 0 - 8.5-03.3 HG3 ARG 94 - HB2 LYS 80 far 0 39 0 - 8.8-29.5 HG2 ARG 71 - HB2 LYS 80 far 0 73 0 - 8.9-19.0 HG3 LYS 73 - HB3 LYS 277 far 0 68 0 - 9.0-08.1 HB2 LEU 54 - HB3 LYS 76 far 0 51 0 - 9.1-19.7 HG3 LYS 73 - HB3 LYS 80 far 0 52 0 - 9.2-14.5 HG2 ARG 71 - HB3 LYS 276 far 0 67 0 - 9.3-04.2 HD3 LYS 80 - HB2 LYS 280 far 0 55 0 - 9.3-03.5 HD3 LYS 80 - HB3 LYS 67 far 0 85 0 - 9.4-20.2 HG3 LYS 73 - HB3 LYS 276 far 0 47 0 - 9.4-08.1 HB2 LEU 54 - HB3 LYS 77 far 0 72 0 - 9.4-21.5 HG3 LYS 76 - HB3 LYS 277 far 0 88 0 - 9.5-04.6 HD3 LYS 76 - HB2 LYS 280 far 0 73 0 - 9.6-01.0 HD3 LYS 76 - HB3 LYS 280 far 0 73 0 - 9.6-99.6 HD3 LYS 80 - HB3 LYS 267 far 0 85 0 - 9.7-95.5 HG2 ARG 71 - HB3 LYS 80 far 0 73 0 - 9.8-20.0 HG3 ARG 94 - HB3 LYS 67 far 0 63 0 - 9.9-39.9 HG3 ARG 94 - HB3 LYS 280 far 0 39 0 - 10.0-90.0 HD3 LYS 77 - HB3 LYS 276 far 0 34 0 - 10.0-01.1 Violated in 0 structures by 0.00 A. Peak 1237 from c13no.peaks (1.62, 1.89, 32.16 ppm; 2.71 A): 2 out of 32 assignments used, quality = 0.97: * HG2 LYS 67 + HB3 LYS 67 OK 93 98 100 95 2.2-3.0 2.9=80, 1235/3.0=26, 565/3.9=21, ~162=16...(11) HD2 LYS 76 + HB3 LYS 76 OK 55 67 100 83 2.0-3.5 3.8=35, 2683/3.0=19, 829/3.0=18, 2680/3.7=18...(14) HD2 LYS 76 - HB2 LYS 80 far 7 72 10 - 2.0-10.0 HD2 LYS 76 - HB3 LYS 77 far 5 90 5 - 3.9-8.8 HD2 LYS 76 - HB3 LYS 80 far 4 72 5 - 3.1-11.5 HG2 LYS 67 - HB3 LYS 76 far 3 64 5 - 2.8-16.9 HB3 LEU 79 - HB2 LYS 80 far 3 52 5 - 4.1-5.9 HB3 LEU 79 - HB3 LYS 76 far 1 47 3 - 4.0-7.3 HB2 LEU 82 - HB2 LYS 280 far 0 37 0 - 4.3-05.5 HB3 LEU 79 - HB3 LYS 80 far 0 52 0 - 4.5-6.7 HB3 LEU 79 - HB3 LYS 67 far 0 80 0 - 4.8-17.6 HB3 LEU 79 - HB2 LYS 280 far 0 52 0 - 4.9-00.5 HD2 LYS 76 - HB3 LYS 67 far 0 100 0 - 5.1-16.1 HB2 LEU 82 - HB3 LYS 280 far 0 37 0 - 5.2-06.3 HB3 LEU 79 - HB3 LYS 280 far 0 52 0 - 6.2-00.8 HB2 LEU 82 - HB3 LYS 277 far 0 49 0 - 6.4-08.0 HG2 LYS 67 - HB3 LYS 276 far 0 64 0 - 6.5-94.7 HB3 LEU 79 - HB3 LYS 267 far 0 80 0 - 6.5-94.3 HB3 LEU 79 - HB3 LYS 77 far 0 68 0 - 6.5-8.8 HD2 LYS 76 - HB3 LYS 267 far 0 100 0 - 6.9-98.9 HB2 LEU 82 - HB3 LYS 80 far 0 37 0 - 7.1-8.9 HB2 LEU 82 - HB2 LYS 80 far 0 37 0 - 7.2-9.3 HB2 LEU 82 - HB3 LYS 267 far 0 60 0 - 7.3-96.7 HG2 LYS 67 - HB2 LYS 80 far 0 69 0 - 7.4-20.9 HD2 LYS 76 - HB3 LYS 277 far 0 90 0 - 8.0-04.4 HG2 LYS 67 - HB3 LYS 80 far 0 69 0 - 8.3-22.4 HB3 LEU 79 - HB3 LYS 277 far 0 68 0 - 8.3-02.5 HG2 LYS 67 - HB3 LYS 77 far 0 87 0 - 8.9-18.5 HB3 LEU 79 - HB3 LYS 276 far 0 47 0 - 9.0-02.4 HB2 LEU 82 - HB3 LYS 276 far 0 34 0 - 9.1-04.8 HD2 LYS 76 - HB3 LYS 276 far 0 67 0 - 9.2-04.0 HD2 LYS 76 - HB3 LYS 280 far 0 72 0 - 9.8-00.8 Violated in 3 structures by 0.01 A. Peak 1238 from c13no.peaks (1.47, 1.89, 32.16 ppm; 2.96 A): 7 out of 56 assignments used, quality = 1.00: * HG3 LYS 67 + HB3 LYS 67 OK 99 99 100 100 2.3-3.0 2.9=100 HG2 LYS 80 + HB3 LYS 80 OK 73 73 100 100 2.2-3.0 2.9=100 HG2 LYS 80 + HB2 LYS 80 OK 73 73 100 100 2.4-2.9 2.9=100 HG3 LYS 80 + HB2 LYS 80 OK 71 71 100 100 2.3-3.0 2.9=100 HG3 LYS 80 + HB3 LYS 80 OK 71 71 100 100 2.4-2.9 2.9=100 HD2 LYS 80 + HB2 LYS 80 OK 57 67 100 85 2.0-3.4 3.8=48, ~729=20, ~218=19, ~2686=14...(14) HD2 LYS 80 + HB3 LYS 80 OK 57 67 100 85 2.1-3.7 3.8=48, ~729=20, ~218=19, ~2686=14...(14) HD2 LYS 80 - HB3 LYS 76 far 8 62 13 - 2.7-10.5 HG3 LYS 67 - HB3 LYS 76 far 7 66 10 - 3.6-16.4 HD2 LYS 80 - HB3 LYS 77 far 2 85 3 - 4.4-8.1 HB2 LEU 79 - HB2 LYS 280 far 0 55 0 - 4.6-00.0 HB2 LEU 79 - HB2 LYS 80 far 0 55 0 - 4.6-6.3 HG3 LYS 80 - HB3 LYS 76 far 0 66 0 - 4.7-10.9 QB ALA 92 - HB3 LYS 80 far 0 70 0 - 4.8-23.4 HG2 LYS 80 - HB3 LYS 76 far 0 68 0 - 5.2-11.0 HB2 LEU 79 - HB3 LYS 76 far 0 51 0 - 5.3-7.6 HG2 LYS 80 - HB3 LYS 77 far 0 91 0 - 5.3-9.1 HG3 LYS 67 - HB3 LYS 276 far 0 66 0 - 5.6-94.9 HB2 LEU 79 - HB3 LYS 80 far 0 55 0 - 5.7-7.3 HB2 LEU 79 - HB3 LYS 67 far 0 85 0 - 5.7-19.0 QB ALA 92 - HB2 LYS 80 far 0 70 0 - 5.8-22.3 HB2 LEU 79 - HB3 LYS 280 far 0 55 0 - 5.9-00.7 QB ALA 92 - HB3 LYS 76 far 0 65 0 - 5.9-21.9 QB ALA 92 - HB3 LYS 67 far 0 99 0 - 6.1-29.5 HG3 LYS 80 - HB3 LYS 77 far 0 89 0 - 6.2-8.6 QB ALA 92 - HB3 LYS 77 far 0 89 0 - 6.2-24.1 QB ALA 92 - HB2 LYS 280 far 0 70 0 - 6.7-56.7 QB ALA 92 - HB3 LYS 280 far 0 70 0 - 6.9-57.5 HB2 LEU 79 - HB3 LYS 77 far 0 72 0 - 6.9-8.9 HB2 LEU 79 - HB3 LYS 267 far 0 85 0 - 7.4-95.7 QB ALA 92 - HB3 LYS 276 far 0 65 0 - 7.5-52.6 HG12 ILE 61 - HB3 LYS 67 far 0 78 0 - 7.5-13.7 QB ALA 96 - HB3 LYS 77 far 0 89 0 - 7.8-29.0 QB ALA 92 - HB3 LYS 277 far 0 89 0 - 8.1-57.1 QB ALA 96 - HB3 LYS 67 far 0 99 0 - 8.2-34.7 QB ALA 96 - HB2 LYS 80 far 0 71 0 - 8.2-25.9 QB ALA 96 - HB3 LYS 277 far 0 89 0 - 8.2-51.7 HG2 LYS 80 - HB3 LYS 67 far 0 100 0 - 8.4-20.7 QB ALA 96 - HB3 LYS 80 far 0 71 0 - 8.5-26.2 HG3 LYS 67 - HB2 LYS 80 far 0 71 0 - 8.5-20.1 HG12 ILE 61 - HB3 LYS 267 far 0 78 0 - 8.8-99.9 HB2 LEU 79 - HB3 LYS 277 far 0 72 0 - 8.9-02.5 HG2 LYS 80 - HB2 LYS 280 far 0 73 0 - 9.0-02.2 HG3 LYS 80 - HB3 LYS 280 far 0 71 0 - 9.2-04.3 HG3 LYS 80 - HB2 LYS 280 far 0 71 0 - 9.2-03.1 HB2 LEU 79 - HB3 LYS 276 far 0 51 0 - 9.2-02.1 HD2 LYS 80 - HB3 LYS 267 far 0 96 0 - 9.2-95.7 HD2 LYS 80 - HB2 LYS 280 far 0 67 0 - 9.3-02.8 HG3 LYS 67 - HB2 LYS 280 far 0 71 0 - 9.3-91.6 QB ALA 96 - HB3 LYS 267 far 0 99 0 - 9.4-43.9 HG3 LYS 67 - HB3 LYS 77 far 0 89 0 - 9.5-17.7 QB ALA 96 - HB3 LYS 76 far 0 66 0 - 9.6-26.1 HG3 LYS 67 - HB3 LYS 80 far 0 71 0 - 9.6-21.6 HB3 ARG 52 - HB3 LYS 76 far 0 34 0 - 9.7-20.2 HG3 LYS 80 - HB3 LYS 67 far 0 99 0 - 9.7-21.6 HG2 LYS 80 - HB3 LYS 280 far 0 73 0 - 9.7-03.6 Violated in 0 structures by 0.00 A. Peak 1239 from c13no.peaks (2.97, 2.97, 42.36 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 * HE3 LYS 67 + HE3 LYS 67 OK 86 86 - 100 HE3 LYS 80 + HE3 LYS 80 OK 51 51 - 100 Peak 1240 from c13no.peaks (1.47, 1.47, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 67 + HG3 LYS 67 OK 100 100 - 100 Peak 1241 from c13no.peaks (1.47, 1.63, 25.96 ppm; 2.81 A): 1 out of 11 assignments used, quality = 0.97: * HG3 LYS 67 + HG2 LYS 67 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 LEU 79 - HG2 LYS 67 far 0 63 0 - 4.5-19.9 HG12 ILE 61 - HG2 LYS 267 far 0 87 0 - 6.2-01.2 QB ALA 96 - HG2 LYS 267 far 0 97 0 - 7.1-41.7 HG2 LYS 80 - HG2 LYS 67 far 0 96 0 - 7.1-22.7 QB ALA 92 - HG2 LYS 67 far 0 88 0 - 7.3-29.4 HG12 ILE 61 - HG2 LYS 67 far 0 87 0 - 7.9-11.7 HB2 LEU 79 - HG2 LYS 267 far 0 63 0 - 8.0-95.4 HD2 LYS 80 - HG2 LYS 67 far 0 97 0 - 8.6-20.8 QB ALA 96 - HG2 LYS 67 far 0 97 0 - 8.6-35.4 HG3 LYS 80 - HG2 LYS 67 far 0 97 0 - 8.6-23.0 Violated in 0 structures by 0.00 A. Peak 1242 from c13no.peaks (1.63, 1.63, 29.69 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: HD3 LYS 76 - HD3 LYS 76 Peak 1243 from c13no.peaks (4.05, 0.84, 13.10 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1244 from c13no.peaks (1.39, 0.84, 13.10 ppm; 3.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 1245 from c13no.peaks (1.16, 0.84, 13.10 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1246 from c13no.peaks (0.80, 0.84, 13.10 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from c13no.peaks (0.84, 0.84, 13.10 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1248 from c13no.peaks (4.05, 4.06, 61.98 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1249 from c13no.peaks (1.40, 1.40, 27.73 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from c13no.peaks (3.81, 3.81, 53.52 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1253 from c13no.peaks (4.14, 1.42, 19.55 ppm; 3.21 A): 1 out of 18 assignments used, quality = 0.60: * HA ALA 55 + QB ALA 55 OK 60 60 100 100 2.1-2.1 2.1=100 HB THR 68 - QB ALA 55 far 1 57 3 - 4.2-12.3 HA ARG 78 - QB ALA 55 far 0 48 0 - 4.8-15.8 HA LEU 54 - QB ALA 55 far 0 58 0 - 4.9-5.0 HA LEU 50 - QB ALA 39 far 0 94 0 - 5.7-22.6 HA LEU 50 - QB ALA 239 far 0 94 0 - 6.0-73.5 HB THR 64 - QB ALA 39 far 0 98 0 - 7.1-23.2 HA GLU 93 - QB ALA 255 far 0 33 0 - 7.3-52.7 HA LYS 80 - QB ALA 55 far 0 53 0 - 7.3-18.1 HA GLU 91 - QB ALA 39 far 0 100 0 - 7.7-47.8 HA GLU 91 - QB ALA 55 far 0 61 0 - 8.2-29.7 HB THR 68 - QB ALA 255 far 0 57 0 - 8.5-65.4 HA GLN 81 - QB ALA 55 far 0 60 0 - 9.1-19.9 HA LEU 54 - QB ALA 39 far 0 99 0 - 9.2-26.4 HA LYS 80 - QB ALA 39 far 0 94 0 - 9.6-38.1 HB THR 64 - QB ALA 255 far 0 57 0 - 9.8-63.0 HA GLU 93 - QB ALA 239 far 0 65 0 - 9.9-39.8 HA GLU 93 - QB ALA 55 far 0 33 0 - 9.9-32.6 Violated in 0 structures by 0.00 A. Peak 1254 from c13no.peaks (1.42, 4.15, 55.82 ppm; 3.13 A): 1 out of 10 assignments used, quality = 0.93: * QB ALA 55 + HA ALA 55 OK 93 93 100 100 2.1-2.1 2.1=100 QB ALA 57 - HA ALA 55 far 3 66 5 - 4.5-6.2 HB2 LEU 79 - HA ALA 55 far 3 63 5 - 3.6-19.6 HG2 ARG 78 - HA ALA 55 far 2 90 3 - 2.7-17.9 HB3 ARG 52 - HA LEU 50 far 2 83 3 - 4.4-8.9 QB ALA 39 - HA LEU 50 far 0 94 0 - 5.7-22.6 QB ALA 39 - HA LEU 250 far 0 94 0 - 6.0-73.5 HB3 ARG 52 - HA ALA 55 far 0 84 0 - 9.0-11.1 HB3 ARG 52 - HA LEU 250 far 0 83 0 - 9.0-01.8 QB ALA 57 - HA LEU 50 far 0 64 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1256 from c13no.peaks (1.31, 1.31, 42.72 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: HB3 LEU 50 + HB3 LEU 50 OK 91 91 - 100 Peak 1258 from c13no.peaks (1.22, 1.31, 42.72 ppm; 2.95 A): 1 out of 6 assignments used, quality = 0.91: HB2 LEU 50 + HB3 LEU 50 OK 91 91 100 100 1.8-1.8 1.8=100 HB2 LEU 50 - HB3 LEU 250 far 5 91 5 - 2.9-04.7 HB3 LEU 45 - HB3 LEU 250 far 0 61 0 - 6.4-03.6 HB3 LEU 45 - HB3 LEU 50 far 0 61 0 - 6.5-15.6 QG2 THR 68 - HB3 LEU 50 far 0 90 0 - 6.6-14.5 QG2 THR 68 - HB3 LEU 250 far 0 90 0 - 8.9-65.7 Violated in 0 structures by 0.00 A. Peak 1259 from c13no.peaks (1.22, 0.81, 23.15 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.0-3.1 3.1=100 HB2 LEU 50 - QD2 LEU 250 far 7 99 8 - 1.9-70.2 QG2 THR 68 - QD2 LEU 50 far 2 99 3 - 4.8-14.0 HB3 LEU 45 - QD2 LEU 250 far 2 71 3 - 4.5-71.6 HB3 LEU 45 - QD2 LEU 50 far 0 71 0 - 5.3-13.0 QG2 THR 68 - QD2 LEU 250 far 0 99 0 - 7.4-36.7 Violated in 0 structures by 0.00 A. Peak 1260 from c13no.peaks (1.31, 0.81, 23.15 ppm; 3.67 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.1-3.2 3.1=100 HB3 LEU 50 - QD2 LEU 250 far 7 99 8 - 3.0-70.9 HG13 ILE 61 - QD2 LEU 50 far 5 96 5 - 3.4-12.8 HG LEU 45 - QD2 LEU 250 far 2 99 3 - 4.5-72.1 HG13 ILE 61 - QD2 LEU 250 far 0 96 0 - 5.2-71.2 HG LEU 45 - QD2 LEU 50 far 0 99 0 - 5.3-14.8 HB3 ARG 58 - QD2 LEU 50 far 0 88 0 - 7.6-13.0 HG2 ARG 94 - QD2 LEU 50 far 0 78 0 - 9.3-37.9 HB3 ARG 58 - QD2 LEU 250 far 0 88 0 - 9.7-68.1 Violated in 0 structures by 0.00 A. Peak 1262 from c13no.peaks (3.77, 3.76, 56.56 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1263 from c13no.peaks (3.87, 1.36, 26.70 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.99: * HA LEU 79 + HG LEU 79 OK 99 99 100 100 2.8-3.7 3.7=100 HA THR 64 - HG LEU 79 far 2 97 3 - 4.8-20.9 HA THR 64 - HG3 ARG 258 far 0 97 0 - 6.3-06.4 HD3 PRO 37 - HG LEU 79 far 0 100 0 - 7.6-41.3 HA LEU 79 - HG LEU 279 far 0 99 0 - 7.7-05.6 HB3 SER 88 - HG LEU 79 far 0 90 0 - 8.2-23.6 HA THR 64 - HG LEU 279 far 0 97 0 - 8.6-94.7 HB3 SER 88 - HG LEU 279 far 0 90 0 - 8.7-92.0 HD2 PRO 37 - HG LEU 79 far 0 100 0 - 8.8-41.8 HA LEU 79 - HG3 ARG 258 far 0 99 0 - 9.1-93.3 Violated in 0 structures by 0.00 A. Peak 1264 from c13no.peaks (0.74, 1.36, 26.70 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HG3 ARG 58 far 2 89 3 - 4.9-9.9 QD2 LEU 79 - HG LEU 279 far 0 100 0 - 6.2-69.4 QD2 LEU 66 - HG LEU 79 far 0 88 0 - 6.9-16.9 QD2 LEU 66 - HG3 ARG 258 far 0 89 0 - 7.5-71.2 QD2 LEU 79 - HG3 ARG 58 far 0 100 0 - 8.0-17.9 QD2 LEU 79 - HG3 ARG 258 far 0 100 0 - 8.1-62.8 QD2 LEU 66 - HG LEU 279 far 0 88 0 - 8.3-60.7 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (0.63, 1.36, 26.70 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 45 - HG3 ARG 58 far 0 97 0 - 6.1-16.0 QD2 LEU 45 - HG3 ARG 258 far 0 97 0 - 6.3-69.1 QD1 LEU 79 - HG3 ARG 258 far 0 100 0 - 7.6-62.7 QD1 LEU 79 - HG LEU 279 far 0 100 0 - 7.7-70.9 QD1 LEU 79 - HG3 ARG 58 far 0 100 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 1266 from c13no.peaks (0.95, 4.14, 55.86 ppm; 3.62 A): 1 out of 14 assignments used, quality = 0.78: * QD1 LEU 50 + HA LEU 50 OK 78 79 100 100 1.9-4.0 1343=86, 2.1/2385=84, 599/3.0=44, ~592=30...(10) QD1 LEU 50 - HA LEU 250 far 4 79 5 - 1.8-69.3 QD1 ILE 61 - HA LEU 250 far 2 86 3 - 3.8-68.6 QD1 ILE 61 - HA LEU 50 far 0 86 0 - 5.1-12.0 HG LEU 66 - HA LEU 50 far 0 80 0 - 7.3-9.9 HB2 ARG 58 - HA ALA 55 far 0 93 0 - 7.8-9.8 QD1 ILE 61 - HA ALA 255 far 0 93 0 - 7.8-58.2 QG2 VAL 84 - HA LEU 50 far 0 93 0 - 8.1-27.6 QG2 VAL 84 - HA ALA 55 far 0 98 0 - 8.3-24.4 QG2 VAL 84 - HA ALA 255 far 0 98 0 - 8.4-63.9 HB2 ARG 58 - HA LEU 50 far 0 86 0 - 9.1-14.0 HG LEU 66 - HA ALA 55 far 0 87 0 - 9.5-11.0 HG LEU 66 - HA LEU 250 far 0 80 0 - 9.7-99.6 HB2 ARG 58 - HA LEU 250 far 0 86 0 - 9.9-02.7 Violated in 9 structures by 0.10 A. Peak 1267 from c13no.peaks (1.58, 1.31, 42.72 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.90: HG LEU 50 + HB3 LEU 50 OK 90 90 100 100 2.2-2.9 2.9=100 HG LEU 50 - HB3 LEU 250 far 2 90 3 - 5.1-04.1 HB2 ARG 52 - HB3 LEU 50 far 2 68 3 - 5.2-8.7 HB2 ARG 52 - HB3 LEU 250 far 0 68 0 - 9.5-01.9 Violated in 0 structures by 0.00 A. Peak 1269 from c13no.peaks (1.58, 0.81, 23.15 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.99: * HG LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.1-2.1 2.1=100 HG LEU 50 - QD2 LEU 250 far 7 99 8 - 4.3-70.9 HB2 ARG 52 - QD2 LEU 50 far 0 78 0 - 5.8-8.8 HB2 ARG 52 - QD2 LEU 250 far 0 78 0 - 6.3-68.0 HB2 LEU 82 - QD2 LEU 250 far 0 97 0 - 8.4-56.9 HB3 LEU 79 - QD2 LEU 50 far 0 87 0 - 8.7-22.2 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.58, 1.58, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 50 + HG LEU 50 OK 100 100 - 100 Peak 1272 from c13no.peaks (1.31, 1.58, 27.30 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 50 + HG LEU 50 OK 100 100 100 100 2.2-2.9 2.9=100 HG13 ILE 61 - HG LEU 50 far 0 97 0 - 5.0-13.3 HB3 LEU 50 - HG LEU 250 far 0 100 0 - 5.1-04.1 HG LEU 45 - HG LEU 250 far 0 100 0 - 5.7-05.5 HG LEU 45 - HG LEU 50 far 0 100 0 - 5.9-16.4 HG13 ILE 61 - HG LEU 250 far 0 97 0 - 7.5-05.0 HB3 ARG 58 - HG LEU 50 far 0 90 0 - 8.5-14.9 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (1.23, 1.58, 27.30 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 50 + HG LEU 50 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 50 - HG LEU 250 far 5 100 5 - 3.4-03.3 HB3 LEU 45 - HG LEU 250 far 0 80 0 - 5.2-05.0 HB3 LEU 45 - HG LEU 50 far 0 80 0 - 5.9-14.4 QG2 THR 68 - HG LEU 50 far 0 99 0 - 7.3-16.3 QG2 THR 68 - HG LEU 250 far 0 99 0 - 7.7-63.6 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (2.12, 5.00, 62.58 ppm; 5.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 1276 from c13no.peaks (5.00, 5.00, 62.58 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1277 from c13no.peaks (1.98, 5.00, 62.58 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1278 from c13no.peaks (1.90, 5.00, 62.58 ppm; 5.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1279 from c13no.peaks (2.51, 5.00, 62.58 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 1280 from c13no.peaks (4.51, 4.51, 61.35 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1283 from c13no.peaks (2.11, 2.11, 33.11 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1284 from c13no.peaks (0.96, 0.96, 20.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * QG2 VAL 84 + QG2 VAL 84 OK 87 87 - 100 Peak 1285 from c13no.peaks (1.00, 1.00, 21.44 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1286 from c13no.peaks (4.26, 4.26, 62.10 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA VAL 84 - HA VAL 84 Peak 1287 from c13no.peaks (0.95, 4.26, 62.10 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QG2 VAL 84 - HA VAL 84 Peak 1288 from c13no.peaks (2.16, 2.16, 33.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * HB3 MET 98 + HB3 MET 98 OK 95 95 - 100 HB VAL 84 + HB VAL 84 OK 65 65 - 100 Peak 1289 from c13no.peaks (0.95, 2.16, 33.08 ppm; 3.01 A): 1 out of 14 assignments used, quality = 0.73: * QG2 VAL 84 + HB VAL 84 OK 73 73 100 100 2.1-2.1 2.1=100 QD1 ILE 61 - HB3 MET 98 far 0 81 0 - 5.3-46.7 QD1 LEU 50 - HB3 MET 298 far 0 70 0 - 5.9-30.4 HB2 ARG 58 - HB3 MET 98 far 0 96 0 - 6.0-54.3 QG2 VAL 84 - HB VAL 284 far 0 73 0 - 6.3-68.8 QD1 LEU 54 - HB3 MET 98 far 0 68 0 - 7.0-38.0 QG2 VAL 84 - HB3 MET 98 far 0 97 0 - 7.5-27.6 QG2 VAL 84 - HB3 MET 298 far 0 97 0 - 7.6-47.5 QD1 LEU 54 - HB VAL 84 far 0 47 0 - 7.8-26.6 QD1 ILE 61 - HB VAL 284 far 0 57 0 - 8.7-48.5 HB2 ARG 58 - HB VAL 284 far 0 72 0 - 8.8-91.6 QD1 LEU 50 - HB3 MET 98 far 0 70 0 - 9.4-44.2 HG LEU 66 - HB VAL 284 far 0 50 0 - 10.0-88.3 QD1 LEU 54 - HB3 MET 298 far 0 68 0 - 10.0-39.3 Violated in 0 structures by 0.00 A. Peak 1293 from c13no.peaks (4.88, 4.88, 51.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 42 + HA ASP 42 OK 100 100 - 100 Peak 1294 from c13no.peaks (4.29, 4.29, 63.79 ppm; diagonal): 1 out of 1 assignment used, quality = 0.28: * HA PRO 43 + HA PRO 43 OK 28 28 - 100 Peak 1295 from c13no.peaks (2.34, 2.34, 32.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HB2 PRO 43 + HB2 PRO 43 OK 91 91 - 100 Peak 1297 from c13no.peaks (3.46, 2.03, 27.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HG3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 78 - HG3 ARG 278 far 0 100 0 - 9.8-09.7 Violated in 0 structures by 0.00 A. Peak 1298 from c13no.peaks (3.19, 2.03, 27.02 ppm; 5.12 A): 1 out of 6 assignments used, quality = 0.98: * HD3 ARG 78 + HG3 ARG 78 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 PRO 46 - HG2 PRO 237 far 2 99 3 - 6.5-07.4 HD3 ARG 78 - HG3 ARG 278 far 0 98 0 - 8.7-08.8 HD3 ARG 94 - HG2 PRO 237 far 0 100 0 - 9.3-62.0 HD3 ARG 58 - HG2 PRO 37 far 0 91 0 - 9.4-22.4 HD3 PRO 46 - HG2 PRO 37 far 0 99 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1299 from c13no.peaks (2.03, 2.03, 27.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 HG2 PRO 37 + HG2 PRO 37 OK 99 99 - 100 Peak 1303 from c13no.peaks (1.44, 2.03, 27.02 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.99: * HG2 ARG 78 + HG3 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB ALA 39 + HG2 PRO 37 OK 49 88 70 80 2.8-6.3 2.1/2050=46, 1530/5.0=17, 5.8/1815=13, 2401/2.3=11...(10) HG2 LYS 77 - HG3 ARG 78 far 9 90 10 - 2.2-6.7 HB2 LEU 79 - HG3 ARG 78 far 7 99 8 - 4.5-7.7 QB ALA 55 - HG3 ARG 78 far 7 96 8 - 2.8-13.6 HB2 LEU 79 - HG3 ARG 278 far 2 99 3 - 4.6-04.1 QB ALA 39 - HG2 PRO 237 far 2 88 3 - 2.6-76.2 QB ALA 92 - HG2 PRO 37 far 2 84 3 - 4.5-48.0 HG2 LYS 80 - HG3 ARG 78 far 0 65 0 - 7.4-10.1 HB2 LEU 79 - HG2 PRO 37 far 0 98 0 - 7.8-41.2 QB ALA 92 - HG3 ARG 78 far 0 84 0 - 8.1-25.8 HG2 LYS 80 - HG2 PRO 37 far 0 64 0 - 8.2-48.1 HG2 LYS 77 - HG2 PRO 37 far 0 89 0 - 8.3-46.1 HG2 LYS 80 - HG3 ARG 278 far 0 65 0 - 8.4-02.1 HG2 LYS 77 - HG3 ARG 278 far 0 90 0 - 8.5-05.0 HG2 ARG 78 - HG3 ARG 278 far 0 99 0 - 9.3-07.0 Violated in 0 structures by 0.00 A. Peak 1305 from c13no.peaks (3.87, 3.87, 51.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.54: * HD2 PRO 43 + HD2 PRO 43 OK 54 54 - 100 Peak 1306 from c13no.peaks (3.67, 3.67, 51.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HD3 PRO 43 + HD3 PRO 43 OK 93 93 - 100 Peak 1307 from c13no.peaks (3.87, 4.29, 63.79 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.28: * HD2 PRO 43 + HA PRO 43 OK 28 28 100 100 3.6-4.1 3.6=91, 1.8/406=83, 401/2.3=41, 2436/4.8=34...(9) HB2 SER 100 - HA PRO 243 far 1 35 3 - 3.6-45.9 HD2 PRO 43 - HA PRO 243 far 1 28 3 - 4.2-06.6 HD3 PRO 37 - HA PRO 43 far 0 42 0 - 5.1-17.1 HD3 PRO 37 - HA PRO 243 far 0 42 0 - 5.5-09.8 HD2 PRO 37 - HA PRO 43 far 0 42 0 - 5.9-15.3 HD2 PRO 37 - HA PRO 243 far 0 42 0 - 6.2-10.7 HB2 SER 100 - HA PRO 43 far 0 35 0 - 9.2-62.5 Violated in 20 structures by 0.56 A. Peak 1308 from c13no.peaks (3.67, 4.29, 63.79 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.39: * HD3 PRO 43 + HA PRO 43 OK 39 39 100 100 3.6-3.6 3.6=100 HA3 GLY 49 - HA PRO 43 far 5 33 15 - 3.7-16.6 HA3 GLY 49 - HA PRO 243 far 3 33 8 - 5.1-01.7 HD3 PRO 43 - HA PRO 243 far 1 39 3 - 4.7-06.1 Violated in 0 structures by 0.00 A. Peak 1309 from c13no.peaks (4.59, 4.59, 54.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA GLU 85 + HA GLU 85 OK 99 99 - 100 Peak 1312 from c13no.peaks (4.55, 4.55, 52.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 Peak 1313 from c13no.peaks (1.31, 1.31, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 Peak 1317 from c13no.peaks (0.88, 0.88, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 45 + HB2 LEU 45 OK 99 99 - 100 Peak 1318 from c13no.peaks (4.39, 4.39, 63.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.53: * HA PRO 46 + HA PRO 46 OK 53 53 - 100 Peak 1321 from c13no.peaks (1.62, 1.62, 31.83 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 PRO 46 - HB2 PRO 46 Peak 1323 from c13no.peaks (1.61, 2.22, 31.83 ppm; 2.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1324 from c13no.peaks (2.22, 2.22, 31.83 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 86 - HB3 PRO 86 Peak 1325 from c13no.peaks (3.79, 3.79, 50.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HD2 PRO 46 + HD2 PRO 46 OK 95 95 - 100 Peak 1326 from c13no.peaks (3.20, 3.20, 50.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 46 + HD3 PRO 46 OK 100 100 - 100 Peak 1327 from c13no.peaks (3.79, 3.20, 50.69 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.99: * HD2 PRO 46 + HD3 PRO 46 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 46 - HD3 PRO 246 far 0 99 0 - 5.6-05.3 HB3 SER 63 - HD3 PRO 246 far 0 100 0 - 7.4-02.2 HA SER 63 - HD3 PRO 246 far 0 85 0 - 8.3-01.8 HA3 GLY 99 - HD3 PRO 246 far 0 60 0 - 9.1-53.5 Violated in 0 structures by 0.00 A. Peak 1330 from c13no.peaks (4.39, 1.99, 27.58 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA PRO 46 - HG3 PRO 46 Peak 1331 from c13no.peaks (3.20, 1.99, 27.58 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD3 PRO 46 - HG3 PRO 46 Peak 1332 from c13no.peaks (1.99, 1.99, 27.58 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG3 PRO 46 - HG3 PRO 46 Peak 1333 from c13no.peaks (1.99, 3.20, 50.69 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.73: * HG3 PRO 46 + HD3 PRO 46 OK 73 73 100 100 2.3-3.0 2.3=100 HB ILE 61 - HD3 PRO 246 far 0 99 0 - 5.1-05.0 HB ILE 61 - HD3 PRO 46 far 0 99 0 - 5.5-12.4 HB3 PRO 37 - HD3 PRO 246 far 0 100 0 - 6.8-04.7 HG3 PRO 46 - HD3 PRO 246 far 0 73 0 - 6.8-04.7 HB3 GLU 40 - HD3 PRO 246 far 0 99 0 - 9.3-09.8 HB3 GLU 40 - HD3 PRO 46 far 0 99 0 - 9.5-17.0 HB3 PRO 37 - HD3 PRO 46 far 0 100 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 1335 from c13no.peaks (3.58, 3.58, 45.75 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: * HA2 GLY 99 + HA2 GLY 99 OK 70 70 - 100 HA2 GLY 48 + HA2 GLY 48 OK 46 46 - 100 Peak 1336 from c13no.peaks (3.96, 3.65, 45.75 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: * HA2 GLY 49 + HA3 GLY 49 OK 99 99 100 100 1.8-1.8 1.8=100 HA ILE 61 - HA3 GLY 49 far 0 99 0 - 4.9-8.8 HA ILE 61 - HA3 GLY 249 far 0 99 0 - 5.8-04.8 HA2 GLY 49 - HA3 GLY 249 far 0 99 0 - 6.7-04.8 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (1.44, 0.63, 23.11 ppm; 3.08 A): 1 out of 14 assignments used, quality = 0.97: * HB2 LEU 79 + QD1 LEU 79 OK 97 99 100 98 2.0-3.0 3.1=94, 3.0/939=45, 4.0/586=25, 4.2/2203=14...(6) QB ALA 55 - QD1 LEU 79 far 14 95 15 - 1.7-12.0 HG2 ARG 78 - QD1 LEU 79 poor 11 98 30 39 2.8-8.1 5.2/586=17, 6.7/939=10, 7.4=7, 2200/7.2=5...(6) HG2 ARG 78 - QD1 LEU 279 far 2 98 3 - 4.3-71.1 QB ALA 92 - QD1 LEU 79 far 2 86 3 - 4.0-19.2 HG2 LYS 80 - QD1 LEU 79 far 0 67 0 - 4.7-8.4 HG2 LYS 80 - QD1 LEU 279 far 0 67 0 - 5.0-65.1 HG2 LYS 77 - QD1 LEU 79 far 0 88 0 - 5.5-8.6 HB3 ARG 52 - QD1 LEU 79 far 0 100 0 - 7.4-18.3 QB ALA 39 - QD1 LEU 79 far 0 86 0 - 7.6-28.2 QB ALA 92 - QD1 LEU 279 far 0 86 0 - 8.0-26.8 HB2 LEU 79 - QD1 LEU 279 far 0 99 0 - 8.2-70.8 QB ALA 55 - QD1 LEU 279 far 0 95 0 - 9.2-41.6 HG2 LYS 77 - QD1 LEU 279 far 0 88 0 - 9.7-67.8 Violated in 1 structures by 0.01 A. Peak 1338 from c13no.peaks (1.60, 0.63, 23.11 ppm; 3.74 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 82 - QD1 LEU 79 poor 12 98 23 53 4.1-7.8 1678/939=37, 3.9/2201=9, 4.6/2201=7, 8.3/2203=6 HG2 LYS 67 - QD1 LEU 79 far 6 57 10 - 3.4-16.1 HD2 LYS 76 - QD1 LEU 79 far 5 70 8 - 4.8-7.8 HG2 LYS 67 - QD1 LEU 279 far 1 57 3 - 4.8-64.4 HB2 LEU 82 - QD1 LEU 279 far 0 98 0 - 6.6-71.5 HD2 LYS 76 - QD1 LEU 279 far 0 70 0 - 6.7-69.0 HG LEU 50 - QD1 LEU 79 far 0 80 0 - 7.6-21.8 HB3 LEU 79 - QD1 LEU 279 far 0 100 0 - 7.7-69.7 HB2 PRO 46 - QD1 LEU 279 far 0 73 0 - 8.4-58.5 HB2 ARG 52 - QD1 LEU 79 far 0 100 0 - 8.5-17.1 Violated in 0 structures by 0.00 A. Peak 1339 from c13no.peaks (0.95, 0.95, 25.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: * QD1 LEU 50 + QD1 LEU 50 OK 73 73 - 100 Peak 1340 from c13no.peaks (1.23, 0.95, 25.68 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.88: * HB2 LEU 50 + QD1 LEU 50 OK 88 88 100 100 1.9-3.2 3.1=100 HB3 LEU 45 - QD1 LEU 50 far 11 65 18 - 4.4-12.1 HB2 LEU 50 - QD1 LEU 250 far 7 88 8 - 2.6-68.7 HB3 LEU 45 - QD1 LEU 250 far 5 65 8 - 4.4-71.5 QG2 THR 68 - QD1 LEU 50 far 0 86 0 - 6.2-13.6 QG2 THR 68 - QD1 LEU 250 far 0 86 0 - 8.1-36.9 Violated in 0 structures by 0.00 A. Peak 1341 from c13no.peaks (1.29, 0.95, 25.68 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.68: HB3 LEU 50 + QD1 LEU 50 OK 68 68 100 100 1.9-3.1 3.1=100 HG LEU 45 - QD1 LEU 50 far 6 75 8 - 3.1-13.4 HG LEU 45 - QD1 LEU 250 far 4 75 5 - 4.9-70.5 HB3 LEU 50 - QD1 LEU 250 far 3 68 5 - 3.6-69.4 Violated in 0 structures by 0.00 A. Peak 1342 from c13no.peaks (1.59, 0.95, 25.68 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.84: * HG LEU 50 + QD1 LEU 50 OK 84 84 100 100 2.1-2.1 2.1=100 HG LEU 50 - QD1 LEU 250 far 2 84 3 - 3.0-70.7 HB2 ARG 52 - QD1 LEU 50 far 2 75 3 - 4.6-9.1 HB2 ARG 52 - QD1 LEU 250 far 0 75 0 - 6.5-66.4 Violated in 0 structures by 0.00 A. Peak 1343 from c13no.peaks (4.14, 0.95, 25.68 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.82: * HA LEU 50 + QD1 LEU 50 OK 82 82 100 100 1.9-4.0 1266=100, 2385/2.1=89, 3.0/599=49, ~592=34...(9) HA LEU 50 - QD1 LEU 250 far 4 82 5 - 1.8-69.3 HA GLU 93 - QD1 LEU 50 far 1 57 3 - 5.1-36.1 HB THR 68 - QD1 LEU 50 far 0 82 0 - 7.5-14.6 HB THR 64 - QD1 LEU 50 far 0 82 0 - 7.8-12.2 HA GLU 91 - QD1 LEU 50 far 0 88 0 - 8.5-36.9 HA GLU 91 - QD1 LEU 250 far 0 88 0 - 9.4-39.4 HA LEU 54 - QD1 LEU 50 far 0 83 0 - 9.7-13.4 Violated in 5 structures by 0.02 A. Peak 1346 from c13no.peaks (4.14, 1.86, 41.90 ppm; 3.61 A): 2 out of 16 assignments used, quality = 0.99: * HA LEU 54 + HB3 LEU 54 OK 95 95 100 100 2.5-3.0 3.0=100 HA ALA 55 + HB3 LEU 54 OK 80 97 85 97 3.9-5.2 3.0/1638=45, 2.1/1721=42, 1347/1.8=32, 5.7/393=22...(14) HB THR 68 - HB3 LEU 66 far 0 85 0 - 6.1-7.5 HB THR 64 - HB3 LEU 66 far 0 85 0 - 6.1-7.9 HB THR 64 - HB3 LEU 266 far 0 85 0 - 6.9-05.5 HA GLU 93 - HB3 LEU 254 far 0 71 0 - 7.3-83.2 HA ARG 78 - HB3 LEU 54 far 0 80 0 - 7.8-23.0 HA LEU 50 - HB3 LEU 66 far 0 87 0 - 7.8-11.6 HB THR 68 - HB3 LEU 266 far 0 85 0 - 8.4-05.9 HA GLU 91 - HB3 LEU 54 far 0 99 0 - 8.8-38.0 HA LEU 54 - HB3 LEU 66 far 0 86 0 - 8.8-11.6 HA LYS 80 - HB3 LEU 54 far 0 88 0 - 8.8-24.0 HA LEU 50 - HB3 LEU 266 far 0 87 0 - 9.5-98.1 HA ALA 55 - HB3 LEU 66 far 0 89 0 - 9.8-13.1 HB THR 64 - HB3 LEU 254 far 0 94 0 - 9.8-95.3 HB THR 68 - HB3 LEU 54 far 0 94 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 1347 from c13no.peaks (4.14, 1.67, 41.96 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.96: HA LEU 54 + HB2 LEU 54 OK 89 89 100 100 2.2-3.0 3.0=100 HA ALA 55 + HB2 LEU 54 OK 64 92 73 96 3.8-5.6 1346/1.8=31, ~1569=29, ~1638=27, ~1721=27...(16) HA GLU 93 - HB2 LEU 254 far 0 65 0 - 7.4-83.8 HA ARG 78 - HB2 LEU 54 far 0 74 0 - 8.5-23.4 HA GLU 91 - HB2 LEU 54 far 0 95 0 - 8.5-36.3 HB THR 68 - HB2 LEU 54 far 0 88 0 - 8.8-16.4 HA LYS 80 - HB2 LEU 54 far 0 82 0 - 9.4-24.9 Violated in 0 structures by 0.00 A. Peak 1348 from c13no.peaks (4.15, 4.15, 57.98 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLN 81 + HA GLN 81 OK 99 99 - 100 HA GLU 91 + HA GLU 91 OK 94 94 - 100 HA LEU 54 + HA LEU 54 OK 70 70 - 100 HA GLU 93 + HA GLU 93 OK 52 52 - 100 Peak 1349 from c13no.peaks (1.86, 4.15, 57.98 ppm; 3.14 A): 1 out of 24 assignments used, quality = 0.84: * HB3 LEU 54 + HA LEU 54 OK 84 84 100 100 2.5-3.0 3.0=100 HB3 ARG 94 - HA GLU 93 poor 13 66 20 - 3.8-6.2 HB3 ARG 94 - HA GLU 91 far 12 98 13 - 3.3-11.4 HB2 ARG 78 - HA GLU 93 far 0 39 0 - 4.9-32.2 HB3 ARG 94 - HA GLN 281 far 0 99 0 - 6.2-91.8 HB2 ARG 78 - HA GLN 81 far 0 69 0 - 6.5-8.6 HB2 ARG 78 - HA LEU 54 far 0 55 0 - 7.2-22.1 HB3 HIS 75 - HA LEU 54 far 0 60 0 - 7.3-16.5 HB3 LEU 54 - HA GLU 293 far 0 63 0 - 7.3-83.2 HB VAL 102 - HA GLN 81 far 0 71 0 - 7.4-48.3 HB3 ARG 94 - HA GLN 81 far 0 99 0 - 8.0-31.0 HB VAL 102 - HA GLU 93 far 0 41 0 - 8.0-30.7 HG3 ARG 71 - HA GLU 93 far 0 46 0 - 8.0-40.2 HB3 ARG 94 - HA LEU 254 far 0 87 0 - 8.1-79.5 HB VAL 102 - HA GLU 91 far 0 69 0 - 8.3-31.9 HB3 LYS 67 - HA GLU 93 far 0 32 0 - 8.4-39.3 HG3 ARG 71 - HA GLU 91 far 0 76 0 - 8.5-35.6 HB2 ARG 78 - HA GLN 281 far 0 69 0 - 8.6-03.8 HB3 ARG 71 - HA GLU 93 far 0 66 0 - 8.8-37.6 HB3 LEU 54 - HA GLU 91 far 0 96 0 - 8.8-38.0 HB3 LEU 66 - HA LEU 54 far 0 87 0 - 8.8-11.6 HB VAL 102 - HA LEU 54 far 0 57 0 - 9.3-55.3 HB3 LYS 67 - HA GLU 91 far 0 56 0 - 9.4-37.3 HB2 ARG 78 - HA GLU 91 far 0 67 0 - 9.6-28.1 Violated in 0 structures by 0.00 A. Peak 1352 from c13no.peaks (1.66, 0.98, 25.23 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 54 + QD1 LEU 54 OK 99 99 100 100 2.0-3.1 3.1=100 HG3 LYS 76 - QD1 LEU 54 far 0 88 0 - 7.4-15.5 HD3 LYS 76 - QD1 LEU 54 far 0 67 0 - 7.8-16.6 HG3 LYS 73 - QD1 LEU 54 far 0 99 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 1353 from c13no.peaks (1.86, 0.98, 25.23 ppm; 3.59 A): 1 out of 8 assignments used, quality = 0.98: * HB3 LEU 54 + QD1 LEU 54 OK 98 98 100 100 1.9-3.1 3.1=100 HB2 ARG 78 - QD1 LEU 54 far 7 67 10 - 3.3-19.4 HB3 ARG 94 - QD1 LEU 54 far 0 100 0 - 5.6-32.4 HB3 HIS 75 - QD1 LEU 54 far 0 72 0 - 5.7-15.5 HB3 ARG 94 - QD1 LEU 254 far 0 100 0 - 5.7-50.4 HB3 LEU 66 - QD1 LEU 54 far 0 100 0 - 6.6-11.9 HB VAL 102 - QD1 LEU 54 far 0 70 0 - 9.2-44.7 HB3 LYS 67 - QD1 LEU 54 far 0 56 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 1354 from c13no.peaks (0.98, 4.15, 57.98 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.86: * QD1 LEU 54 + HA LEU 54 OK 86 86 100 99 1.9-3.8 3.9=83, 2.1/2517=61, 2.1/755=53, ~907=34...(9) HB2 ARG 58 - HA LEU 54 far 2 62 3 - 4.4-8.9 QD1 LEU 54 - HA GLU 91 far 0 98 0 - 5.4-31.1 QD1 LEU 54 - HA GLU 293 far 0 65 0 - 6.3-52.4 QD1 LEU 54 - HA GLU 93 far 0 65 0 - 7.5-33.2 QD1 LEU 54 - HA GLN 81 far 0 99 0 - 8.4-22.7 QD1 LEU 54 - HA GLU 291 far 0 98 0 - 9.2-51.0 HB2 ARG 58 - HA GLU 91 far 0 74 0 - 9.5-36.1 Violated in 14 structures by 0.11 A. Peak 1355 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 2 out of 26 assignments used, quality = 0.89: * QD2 LEU 54 + HA LEU 54 OK 85 86 100 99 1.9-3.6 2517=74, 907/3.0=52, 2.1/1354=50, 2.1/755=38...(9) QD2 LEU 82 + HA GLN 81 OK 30 80 50 75 3.9-5.6 2528=31, 535/3.6=29, 1361/5.4=19, ~516=18...(8) QD2 LEU 54 - HA GLU 91 far 0 98 0 - 4.7-31.6 QD2 LEU 82 - HA GLN 281 far 0 80 0 - 4.9-72.3 QD2 LEU 82 - HA GLU 91 far 0 78 0 - 5.0-23.1 QG2 VAL 102 - HA LEU 54 far 0 87 0 - 5.8-47.5 QG1 VAL 102 - HA GLU 93 far 0 64 0 - 5.8-26.1 QG2 VAL 102 - HA GLU 91 far 0 98 0 - 6.0-28.5 QD2 LEU 82 - HA GLU 93 far 0 47 0 - 6.0-23.9 QG1 VAL 102 - HA GLN 81 far 0 98 0 - 6.4-40.4 QG2 VAL 102 - HA GLU 93 far 0 66 0 - 6.5-27.2 QD2 LEU 82 - HA GLU 293 far 0 47 0 - 6.6-56.3 QG2 VAL 102 - HA GLN 81 far 0 99 0 - 6.7-39.7 QG1 VAL 102 - HA LEU 54 far 0 85 0 - 7.1-46.1 QG2 VAL 102 - HA GLU 293 far 0 66 0 - 7.1-46.9 QD2 LEU 82 - HA GLU 291 far 0 78 0 - 7.2-58.3 QD2 LEU 54 - HA GLU 293 far 0 65 0 - 7.3-50.8 QG1 VAL 102 - HA GLU 91 far 0 97 0 - 7.4-27.7 QD2 LEU 82 - HA LEU 54 far 0 65 0 - 7.8-21.0 QD2 LEU 54 - HA GLN 81 far 0 99 0 - 8.1-22.9 QD2 LEU 54 - HA GLU 93 far 0 65 0 - 8.4-34.0 HB2 LEU 45 - HA LEU 54 far 0 86 0 - 8.5-23.5 QG2 VAL 102 - HA GLN 281 far 0 99 0 - 8.7-36.1 QG1 VAL 102 - HA GLN 281 far 0 98 0 - 8.8-35.2 QG1 VAL 102 - HA GLU 293 far 0 64 0 - 9.2-47.8 QG2 VAL 102 - HA GLU 291 far 0 98 0 - 9.8-47.6 Violated in 4 structures by 0.03 A. Peak 1356 from c13no.peaks (1.75, 0.98, 25.23 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 54 + QD1 LEU 54 OK 99 99 100 100 2.1-2.1 2.1=100 HG LEU 82 - QD1 LEU 54 far 5 99 5 - 5.0-23.7 HD3 LYS 77 - QD1 LEU 54 far 0 59 0 - 10.0-20.6 Violated in 0 structures by 0.00 A. Peak 1357 from c13no.peaks (1.74, 1.74, 27.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HG LEU 54 OK 100 100 - 100 Peak 1359 from c13no.peaks (0.87, 1.74, 27.87 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: * QD2 LEU 54 + HG LEU 54 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 102 - HG LEU 54 far 0 100 0 - 5.7-46.9 QD2 LEU 82 - HG LEU 54 far 0 74 0 - 6.2-22.0 QG1 VAL 102 - HG LEU 54 far 0 97 0 - 7.6-46.2 HB2 LEU 45 - HG LEU 54 far 0 100 0 - 8.1-25.3 Violated in 0 structures by 0.00 A. Peak 1360 from c13no.peaks (4.32, 4.32, 56.11 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1361 from c13no.peaks (0.87, 4.32, 56.11 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.25: * QD2 LEU 82 + HA LEU 82 OK 25 26 100 98 2.1-3.7 2.1/1682=64, 4.1=53, 1683/3.0=49, 535/3.0=32...(10) QD2 LEU 82 - HA LEU 282 far 0 26 0 - 6.2-74.2 QD2 LEU 54 - HA LEU 82 far 0 42 0 - 7.4-24.3 QG1 VAL 102 - HA LEU 82 far 0 41 0 - 9.4-43.5 QG2 VAL 102 - HA LEU 82 far 0 46 0 - 9.5-41.1 Violated in 8 structures by 0.10 A. Peak 1362 from c13no.peaks (1.78, 1.62, 42.90 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.48: * HB3 LEU 82 + HB2 LEU 82 OK 33 33 100 100 1.8-1.8 1.8=100 HG LEU 82 + HB2 LEU 82 OK 21 21 100 100 2.3-3.0 3.0=100 HB3 LEU 82 - HB2 LEU 282 far 0 33 0 - 8.0-08.1 HG LEU 82 - HB2 LEU 282 far 0 21 0 - 8.6-08.7 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (1.62, 1.62, 42.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.22: * HB2 LEU 82 + HB2 LEU 82 OK 22 22 - 100 Peak 1366 from c13no.peaks (4.33, 0.96, 25.03 ppm; 4.79 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 96 + QD1 LEU 54 far 2 49 5 - 2.0-35.2 HA ALA 39 + QD1 LEU 54 far 0 45 0 - 6.4-28.1 HA ALA 96 + QD1 LEU 254 far 0 49 0 - 6.9-44.7 HA ASN 65 + QD1 LEU 254 far 0 45 0 - 7.2-63.7 HA ASN 65 + QD1 LEU 54 far 0 45 0 - 9.4-15.6 Violated in 19 structures by 7.74 A. Peak 1368 from c13no.peaks (1.78, 0.91, 25.68 ppm; 3.75 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 82 + QD1 LEU 50 far 0 77 0 - 9.7-23.3 Violated in 20 structures by 14.53 A. Peak 1374 from c13no.peaks (1.70, 1.69, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.30: * HG3 ARG 94 + HG3 ARG 94 OK 30 30 - 100 Peak 1378 from c13no.peaks (4.99, 4.99, 58.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA CYS 53 + HA CYS 53 OK 86 86 - 100 Peak 1379 from c13no.peaks (5.04, 1.13, 26.33 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.94: * HA ARG 52 + HG3 ARG 52 OK 94 94 100 100 2.9-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 1380 from c13no.peaks (1.13, 1.13, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HG3 ARG 52 + HG3 ARG 52 OK 89 89 - 100 Peak 1381 from c13no.peaks (1.27, 1.13, 26.33 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.94: * HG2 ARG 52 + HG3 ARG 52 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HG3 ARG 252 far 0 65 0 - 5.9-96.0 HB3 LEU 45 - HG3 ARG 52 far 0 65 0 - 6.5-19.8 Violated in 0 structures by 0.00 A. Peak 1382 from c13no.peaks (1.27, 1.27, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HG2 ARG 52 + HG2 ARG 52 OK 98 98 - 100 Peak 1383 from c13no.peaks (5.04, 1.27, 26.33 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: * HA ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.6-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1384 from c13no.peaks (4.88, 4.88, 54.53 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: * HA HIS 51 + HA HIS 51 OK 68 68 - 100 Peak 1386 from c13no.peaks (4.88, 2.69, 29.89 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.77: * HA HIS 51 + HB3 HIS 51 OK 77 77 100 100 2.3-3.0 3.0=100 HA ASP 42 - HB3 HIS 51 far 0 83 0 - 7.6-21.5 HA ASP 36 - HB3 HIS 51 far 0 81 0 - 7.7-30.8 HA HIS 51 - HB3 HIS 251 far 0 77 0 - 9.7-04.4 HA ASP 42 - HB3 HIS 251 far 0 83 0 - 9.8-99.7 Violated in 0 structures by 0.00 A. Peak 1388 from c13no.peaks (2.69, 2.69, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: * HB3 HIS 51 + HB3 HIS 51 OK 82 82 - 100 Peak 1389 from c13no.peaks (2.66, 2.66, 30.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.43: * HB2 CYS 56 + HB2 CYS 56 OK 43 43 - 100 Peak 1390 from c13no.peaks (3.25, 3.25, 30.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 CYS 56 + HB3 CYS 56 OK 81 81 - 100 Peak 1391 from c13no.peaks (4.54, 4.53, 54.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HA ARG 58 + HA ARG 58 OK 78 78 - 100 Peak 1392 from c13no.peaks (0.95, 4.53, 54.17 ppm; 5.50 A): 1 out of 9 assignments used, quality = 0.88: * HB2 ARG 58 + HA ARG 58 OK 88 88 100 100 2.3-2.9 3.0=100 QD1 LEU 50 - HA ARG 58 far 3 62 5 - 6.7-11.3 QD1 LEU 54 - HA ARG 58 far 3 60 5 - 5.4-10.2 QD1 ILE 61 - HA ARG 258 lone 2 73 28 10 4.2-66.1 114/8.6=4, 816/3.6=3, 1876/8.9=2 HG LEU 66 - HA ARG 58 far 2 65 3 - 6.8-9.3 QG2 VAL 84 - HA ARG 258 far 0 90 0 - 7.4-58.0 QD1 LEU 50 - HA ARG 258 far 0 62 0 - 7.6-67.3 QD1 ILE 61 - HA ARG 58 far 0 73 0 - 9.3-12.1 QG2 VAL 84 - HA ARG 58 far 0 90 0 - 9.4-26.1 Violated in 0 structures by 0.00 A. Peak 1393 from c13no.peaks (4.54, 0.97, 36.36 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.61: * HA ARG 58 + HB2 ARG 58 OK 61 61 100 100 2.3-2.9 3.0=100 HA MET 98 - HB2 ARG 58 far 2 74 3 - 5.5-53.5 HA LEU 45 - HB2 ARG 258 far 0 76 0 - 5.9-98.8 HA LEU 45 - HB2 ARG 58 far 0 76 0 - 8.2-18.5 Violated in 0 structures by 0.00 A. Peak 1394 from c13no.peaks (4.54, 1.34, 36.36 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.55: * HA ARG 58 + HB3 ARG 58 OK 55 55 100 100 2.8-3.0 3.0=100 HA MET 98 - HB3 ARG 58 far 2 71 3 - 4.1-53.2 HA LEU 45 - HB3 ARG 258 far 0 72 0 - 7.1-98.9 HA LEU 45 - HB3 ARG 58 far 0 72 0 - 7.9-19.8 Violated in 0 structures by 0.00 A. Peak 1395 from c13no.peaks (4.55, 2.95, 43.75 ppm; 4.61 A): 1 out of 13 assignments used, quality = 0.65: * HA ARG 58 + HD2 ARG 58 OK 65 66 100 98 1.9-3.8 5.3=65, 811/2151=46, 3.0/2382=42, ~657=36...(9) HA LEU 45 - HD2 ARG 258 far 10 99 10 - 3.7-01.7 HA ARG 58 - HD2 ARG 52 far 8 46 18 - 2.9-9.0 HA LEU 45 - HD2 ARG 58 far 5 99 5 - 5.6-17.9 HA MET 98 - HD2 ARG 94 far 4 86 5 - 4.8-17.4 HA MET 98 - HD2 ARG 58 far 2 99 3 - 5.9-55.8 HA LEU 45 - HD2 ARG 52 far 2 78 3 - 5.0-19.0 HA LEU 45 - HD2 ARG 252 far 2 78 3 - 5.6-98.3 HA MET 98 - HD2 ARG 52 far 2 78 3 - 4.9-52.3 HA TYR 101 - HD2 ARG 94 far 0 83 0 - 7.4-27.7 HA TYR 101 - HD2 ARG 294 far 0 83 0 - 7.8-84.2 HA TYR 101 - HD2 ARG 52 far 0 75 0 - 7.8-57.3 HA ARG 58 - HD2 ARG 94 far 0 53 0 - 9.5-46.1 Violated in 0 structures by 0.00 A. Peak 1396 from c13no.peaks (2.58, 4.72, 57.63 ppm; 3.43 A): 2 out of 7 assignments used, quality = 0.98: * HB3 TYR 59 + HA TYR 59 OK 96 96 100 100 2.4-3.0 2.9=100 HB2 PHE 60 + HA TYR 59 OK 57 92 78 80 4.1-5.2 2.5/104=24, 1.8/1697=23, 1700=22, 304/3.6=21...(12) HB3 ASP 44 - HA TYR 59 far 0 77 0 - 5.3-20.2 HB2 HIS 69 - HA TYR 59 far 0 86 0 - 7.1-10.4 HB3 TYR 59 - HA TYR 259 far 0 96 0 - 8.1-04.5 HB3 ASP 44 - HA TYR 259 far 0 77 0 - 8.5-98.8 HB2 PHE 60 - HA TYR 259 far 0 92 0 - 9.8-06.1 Violated in 0 structures by 0.00 A. Peak 1397 from c13no.peaks (3.09, 3.09, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 60 + HB3 PHE 60 OK 100 100 - 100 Peak 1398 from c13no.peaks (2.56, 3.09, 43.16 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 60 + HB3 PHE 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 69 - HB3 PHE 60 far 5 99 5 - 4.8-7.9 HB3 TYR 59 - HB3 PHE 60 far 0 100 0 - 6.1-7.3 HB2 HIS 69 - HB3 PHE 260 far 0 99 0 - 6.2-00.4 HB2 PHE 60 - HB3 PHE 260 far 0 100 0 - 6.4-04.7 HB3 TYR 59 - HB3 PHE 260 far 0 100 0 - 7.5-05.0 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.56, 2.56, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 60 + HB2 PHE 60 OK 100 100 - 100 Peak 1401 from c13no.peaks (3.92, 3.92, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB2 SER 63 + HB2 SER 63 OK 65 65 - 100 Peak 1404 from c13no.peaks (3.87, 3.87, 57.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HA LEU 79 + HA LEU 79 OK 81 81 - 100 Peak 1407 from c13no.peaks (4.34, 4.34, 56.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HA ASN 65 + HA ASN 65 OK 89 89 - 100 Peak 1414 from c13no.peaks (3.78, 1.90, 32.16 ppm; 3.17 A): 2 out of 20 assignments used, quality = 0.98: * HA LYS 67 + HB3 LYS 67 OK 96 96 100 100 2.3-3.0 3.0=100 HA THR 68 + HB3 LYS 67 OK 43 65 90 73 4.0-5.5 3.0/848=22, 5.9=16, 19/5.7=15, ~857=14...(11) HA LYS 67 - HB3 LYS 76 far 2 62 3 - 4.6-13.1 HA THR 68 - HB3 LYS 76 far 1 37 3 - 3.5-14.3 HA THR 68 - HB3 LYS 276 far 1 37 3 - 3.7-99.9 HA SER 63 - HB3 LYS 67 far 0 71 0 - 4.7-7.3 HA PHE 70 - HB3 LYS 76 far 0 50 0 - 4.8-11.2 HB3 SER 63 - HB3 LYS 67 far 0 100 0 - 5.7-8.8 HA LYS 67 - HB3 LYS 276 far 0 62 0 - 6.0-96.1 HA PHE 70 - HB3 LYS 67 far 0 83 0 - 6.7-8.2 HB3 SER 63 - HB3 LYS 76 far 0 68 0 - 7.3-21.0 HA SER 63 - HB3 LYS 76 far 0 41 0 - 7.4-18.9 HA THR 68 - HB3 LYS 77 far 0 55 0 - 8.2-17.2 HA PHE 70 - HB3 LYS 77 far 0 71 0 - 8.3-13.6 HA THR 68 - HB2 LYS 80 far 0 42 0 - 8.4-20.0 HA THR 68 - HB3 LYS 277 far 0 55 0 - 8.8-00.0 HA PHE 70 - HB3 LYS 276 far 0 50 0 - 9.3-99.7 HA LYS 67 - HB2 LYS 80 far 0 69 0 - 9.6-17.7 HA LYS 67 - HB3 LYS 77 far 0 86 0 - 9.9-15.4 HA SER 63 - HB3 LYS 276 far 0 41 0 - 10.0-92.1 Violated in 0 structures by 0.00 A. Peak 1416 from c13no.peaks (3.83, 3.85, 66.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * HA THR 64 + HA THR 64 OK 75 75 - 100 Peak 1417 from c13no.peaks (1.20, 1.19, 21.85 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1418 from c13no.peaks (2.56, 2.56, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB2 HIS 69 + HB2 HIS 69 OK 89 89 - 100 Peak 1419 from c13no.peaks (2.56, 2.96, 27.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.90: * HB2 HIS 69 + HB3 HIS 69 OK 90 90 100 100 1.8-1.8 1.8=100 HB2 PHE 60 - HB3 HIS 69 far 0 89 0 - 5.5-8.5 HB2 HIS 69 - HB3 HIS 269 far 0 90 0 - 7.4-05.0 HB2 PHE 60 - HB3 HIS 269 far 0 89 0 - 8.6-00.6 HB3 TYR 59 - HB3 HIS 69 far 0 86 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 1420 from c13no.peaks (2.96, 2.96, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB3 HIS 69 + HB3 HIS 69 OK 89 89 - 100 Peak 1422 from c13no.peaks (3.24, 3.24, 44.13 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1423 from c13no.peaks (2.09, 3.24, 44.13 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 1424 from c13no.peaks (1.86, 3.24, 44.13 ppm; 3.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1425 from c13no.peaks (4.42, 3.24, 44.13 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 1426 from c13no.peaks (4.42, 4.42, 56.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA ARG 71 + HA ARG 71 OK 99 99 - 100 Peak 1427 from c13no.peaks (3.22, 1.70, 27.93 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.56: * HD3 ARG 71 + HG2 ARG 71 OK 56 56 100 100 2.4-3.0 2.8=100 HD3 ARG 71 - HG2 ARG 271 far 4 56 8 - 4.7-16.4 HD3 ARG 94 - HG2 ARG 71 far 0 49 0 - 6.3-39.6 HD3 ARG 78 - HG2 ARG 71 far 0 58 0 - 7.0-16.9 HB3 CYS 56 - HG2 ARG 71 far 0 44 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 1428 from c13no.peaks (1.85, 1.85, 27.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HG3 ARG 71 + HG3 ARG 71 OK 77 77 - 100 Peak 1429 from c13no.peaks (4.45, 4.45, 59.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HA SER 72 + HA SER 72 OK 89 89 - 100 Peak 1431 from c13no.peaks (4.23, 4.45, 59.02 ppm; 3.72 A): 2 out of 10 assignments used, quality = 0.99: HB2 SER 72 + HA SER 72 OK 90 90 100 100 2.3-3.0 3.0=100 * HB3 SER 72 + HA SER 72 OK 88 88 100 100 2.6-3.0 3.0=100 HA HIS 69 - HA SER 72 far 0 71 0 - 5.3-9.8 HA ARG 94 - HA SER 72 far 0 85 0 - 5.4-35.0 HB2 SER 72 - HA SER 272 far 0 90 0 - 6.8-12.5 HA HIS 69 - HA SER 272 far 0 71 0 - 7.2-07.1 HA ALA 92 - HA SER 72 far 0 56 0 - 7.6-32.2 HB3 SER 72 - HA SER 272 far 0 88 0 - 8.1-11.9 HA ALA 95 - HA SER 272 far 0 90 0 - 8.2-80.0 HA CYS 56 - HA SER 72 far 0 53 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 1433 from c13no.peaks (4.45, 4.22, 66.13 ppm; 3.41 A): 2 out of 13 assignments used, quality = 0.95: * HA SER 72 + HB3 SER 72 OK 78 78 100 100 2.6-3.0 3.0=100 HA SER 72 + HB2 SER 72 OK 77 77 100 100 2.3-3.0 3.0=100 HA ARG 71 - HB2 SER 72 poor 19 43 45 - 4.5-6.0 HA ARG 71 - HB3 SER 72 poor 15 43 35 - 4.1-5.9 HA ARG 71 - HB3 SER 272 far 1 43 3 - 3.8-10.6 HA ARG 71 - HB2 SER 272 far 1 43 3 - 2.5-11.3 HB3 SER 100 - HB3 SER 272 far 0 60 0 - 5.1-75.9 HB3 SER 100 - HB2 SER 272 far 0 59 0 - 5.1-75.1 HA SER 72 - HB2 SER 272 far 0 77 0 - 6.8-12.5 HA SER 72 - HB3 SER 272 far 0 78 0 - 8.1-11.9 HB3 SER 100 - HB3 SER 72 far 0 60 0 - 8.7-48.5 HB3 SER 100 - HB2 SER 72 far 0 59 0 - 9.9-48.3 HA SER 88 - HB2 SER 72 far 0 53 0 - 10.0-31.0 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.91, 1.91, 32.48 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 73 + HB3 LYS 73 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 89 89 - 100 HB3 LYS 80 + HB3 LYS 80 OK 84 84 - 100 HB2 LYS 80 + HB2 LYS 80 OK 84 84 - 100 Peak 1436 from c13no.peaks (1.77, 1.91, 32.48 ppm; 2.43 A): 1 out of 17 assignments used, quality = 0.37: * HD3 LYS 73 + HB3 LYS 73 OK 37 100 88 43 2.0-4.1 3.8=27, 2699/3.0=16, ~2282=3, 3.0/645=3 HB3 LEU 82 - HB2 LYS 280 far 2 72 3 - 3.0-03.8 HB3 LEU 82 - HB3 LYS 280 far 2 72 3 - 3.6-04.6 HG LEU 82 - HB2 LYS 280 far 1 59 3 - 3.4-03.6 HG LEU 82 - HB3 LYS 280 far 0 59 0 - 4.7-04.4 HD3 LYS 73 - HB3 LYS 76 far 0 95 0 - 5.1-9.5 HG LEU 82 - HB3 LYS 80 far 0 59 0 - 5.2-7.2 HG LEU 82 - HB2 LYS 80 far 0 59 0 - 5.5-8.1 HG LEU 82 - HB3 LYS 276 far 0 70 0 - 6.5-04.4 HB3 LEU 82 - HB3 LYS 80 far 0 72 0 - 6.8-8.7 HB3 LEU 82 - HB2 LYS 80 far 0 72 0 - 7.0-9.2 HD3 LYS 73 - HB2 LYS 80 far 0 84 0 - 7.3-13.6 HD3 LYS 73 - HB3 LYS 80 far 0 84 0 - 7.7-15.1 HG LEU 82 - HB3 LYS 76 far 0 70 0 - 7.9-11.2 HB3 LEU 82 - HB3 LYS 276 far 0 83 0 - 7.9-04.0 HB3 LEU 82 - HB3 LYS 76 far 0 83 0 - 8.9-12.9 HD3 LYS 73 - HB3 LYS 280 far 0 84 0 - 9.7-03.9 Violated in 11 structures by 0.62 A. Peak 1437 from c13no.peaks (1.77, 1.77, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 73 + HD3 LYS 73 OK 100 100 - 100 Peak 1439 from c13no.peaks (4.03, 1.67, 25.34 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 73 + HG3 LYS 73 OK 100 100 100 100 2.6-3.6 4.2=100 HA3 GLY 97 - HG3 LYS 273 far 0 80 0 - 6.2-77.7 HA LYS 77 - HG3 LYS 73 far 0 100 0 - 7.0-10.0 HA LYS 73 - HG3 LYS 273 far 0 100 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1440 from c13no.peaks (1.91, 4.03, 59.78 ppm; 2.93 A): 2 out of 17 assignments used, quality = 0.98: * HB3 LYS 73 + HA LYS 73 OK 97 99 100 98 2.5-3.0 3.0=93, 1436/2699=29, 2308/3.6=28, 2.9/2282=18...(10) HB3 LYS 76 + HA LYS 73 OK 30 94 55 58 3.7-5.5 3.7/2184=24, 639=15, 3.0/2282=12, 3.8/2682=11...(7) HB3 HIS 75 - HA LYS 73 far 4 75 5 - 4.1-7.1 HB3 LYS 77 - HA LYS 73 far 2 99 3 - 4.4-7.4 HB3 LYS 67 - HA LYS 73 far 2 87 3 - 4.4-14.0 HB3 HIS 75 - HA LYS 273 far 2 75 3 - 3.3-06.6 HB2 LYS 80 - HA LYS 73 far 0 98 0 - 5.5-11.2 HB2 ARG 78 - HA LYS 273 far 0 80 0 - 6.2-05.9 HB3 LYS 80 - HA LYS 73 far 0 98 0 - 6.7-12.0 HB3 LYS 67 - HA LYS 273 far 0 87 0 - 7.6-01.7 HB2 ARG 78 - HA LYS 73 far 0 80 0 - 8.4-10.2 HB VAL 102 - HA LYS 73 far 0 77 0 - 8.6-48.3 HB VAL 102 - HA LYS 273 far 0 77 0 - 8.8-68.2 HB3 LYS 76 - HA LYS 273 far 0 94 0 - 9.2-06.6 HB3 GLU 85 - HA LYS 73 far 0 97 0 - 9.4-21.2 HG3 PRO 37 - HA LYS 73 far 0 98 0 - 9.5-41.8 HB3 LYS 77 - HA LYS 273 far 0 99 0 - 9.8-06.6 Violated in 14 structures by 0.03 A. Peak 1441 from c13no.peaks (1.67, 1.67, 25.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 73 + HG3 LYS 73 OK 100 100 - 100 Peak 1442 from c13no.peaks (4.40, 4.40, 57.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ASP 74 - HA ASP 74 Peak 1443 from c13no.peaks (2.97, 2.97, 42.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE3 LYS 67 + HE3 LYS 67 OK 88 88 - 100 HE3 LYS 80 + HE3 LYS 80 OK 58 58 - 100 Peak 1444 from c13no.peaks (1.68, 1.68, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HG3 LYS 76 + HG3 LYS 76 OK 96 96 - 100 Peak 1445 from c13no.peaks (1.50, 1.50, 25.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG2 LYS 76 + HG2 LYS 76 OK 99 99 - 100 Peak 1446 from c13no.peaks (2.98, 1.63, 29.89 ppm; 3.85 A): 1 out of 9 assignments used, quality = 0.70: HE3 LYS 76 + HD2 LYS 76 OK 70 70 100 100 2.2-2.8 3.0=100 HB2 HIS 75 - HD2 LYS 76 far 9 72 13 - 3.3-8.0 HE3 LYS 80 - HD2 LYS 76 far 9 87 10 - 2.9-12.9 HE3 LYS 67 - HD2 LYS 76 far 6 85 8 - 2.6-19.2 HD2 ARG 94 - HD2 LYS 76 far 2 70 3 - 3.1-29.6 HB2 HIS 75 - HD2 LYS 276 far 0 72 0 - 5.7-02.7 HG SER 63 - HD2 LYS 76 far 0 72 0 - 6.4-21.4 HE3 LYS 67 - HD2 LYS 276 far 0 85 0 - 8.1-97.5 HB3 HIS 69 - HD2 LYS 76 far 0 44 0 - 8.9-14.7 Reference assignment not found: HE3 LYS 76 - HD3 LYS 76 Violated in 0 structures by 0.00 A. Peak 1447 from c13no.peaks (3.71, 1.63, 29.89 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.72: HA LYS 76 + HD2 LYS 76 OK 72 72 100 100 3.7-4.7 5.0=94, 170/3.0=86, 169/3.0=52, ~612=44...(18) HA LYS 76 - HD2 LYS 276 far 0 72 0 - 7.8-02.9 Reference assignment not found: HA LYS 76 - HD3 LYS 76 Violated in 0 structures by 0.00 A. Peak 1448 from c13no.peaks (1.63, 1.63, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: HD2 LYS 76 + HD2 LYS 76 OK 85 85 - 100 Reference assignment not found: HD3 LYS 76 - HD3 LYS 76 Peak 1449 from c13no.peaks (1.89, 1.88, 32.38 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB3 LYS 76 + HB3 LYS 76 OK 82 82 - 100 * HB3 LYS 67 + HB3 LYS 67 OK 73 73 - 100 HB3 LYS 73 + HB3 LYS 73 OK 34 34 - 100 Peak 1450 from c13no.peaks (1.89, 3.71, 60.31 ppm; 3.36 A): 2 out of 26 assignments used, quality = 0.78: * HB3 LYS 76 + HA LYS 76 OK 69 69 100 100 2.3-3.0 3.0=100 HB2 ARG 78 + HA LYS 76 OK 30 78 63 61 4.2-6.2 1519/589=31, 2193/6.6=13, 7.0/1656=11, 7.0/2578=11...(6) HB3 HIS 75 - HA LYS 76 far 12 79 15 - 4.3-5.6 HB2 LYS 80 - HA LYS 76 poor 9 41 23 - 4.8-7.8 HB3 LYS 67 - HA LYS 76 far 6 75 8 - 3.6-15.3 HB3 LYS 67 - HA LYS 276 far 2 75 3 - 3.8-97.5 HB3 ARG 71 - HA LYS 76 far 1 55 3 - 4.0-12.4 HB3 LYS 80 - HA LYS 76 far 0 41 0 - 5.3-8.7 HB2 ARG 78 - HA LYS 276 far 0 78 0 - 5.4-05.5 HB3 LYS 77 - HA LYS 76 far 0 55 0 - 5.4-6.6 HB3 LEU 54 - HA LYS 76 far 0 43 0 - 6.1-18.5 HB3 GLU 85 - HA LYS 76 far 0 64 0 - 6.9-17.3 HB3 HIS 75 - HA LYS 276 far 0 79 0 - 7.4-03.6 HB3 LYS 73 - HA LYS 76 far 0 49 0 - 7.4-8.5 HB3 LEU 66 - HA LYS 76 far 0 59 0 - 7.6-15.7 HB3 GLU 85 - HA LYS 276 far 0 64 0 - 7.7-94.7 HG3 PRO 37 - HA LYS 76 far 0 41 0 - 7.8-40.6 HB3 LYS 76 - HA LYS 276 far 0 69 0 - 8.4-01.8 HB VAL 102 - HA LYS 276 far 0 78 0 - 8.5-62.9 HB2 LYS 80 - HA LYS 276 far 0 41 0 - 8.6-99.7 HB3 ARG 94 - HA LYS 76 far 0 61 0 - 8.7-30.0 HB3 LYS 77 - HA LYS 276 far 0 55 0 - 8.8-01.1 HB3 ARG 71 - HA LYS 276 far 0 55 0 - 9.4-03.5 HB VAL 102 - HA LYS 76 far 0 78 0 - 9.6-50.1 HB3 LYS 80 - HA LYS 276 far 0 41 0 - 9.7-99.2 HB3 LEU 66 - HA LYS 276 far 0 59 0 - 9.8-94.8 Violated in 0 structures by 0.00 A. Peak 1451 from c13no.peaks (1.63, 1.63, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HD2 LYS 76 + HD2 LYS 76 OK 87 87 - 100 Reference assignment not found: HD2 LYS 76 - HD3 LYS 76 Peak 1452 from c13no.peaks (1.91, 1.91, 32.51 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 73 + HB3 LYS 73 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 87 87 - 100 HB3 LYS 80 + HB3 LYS 80 OK 78 78 - 100 HB2 LYS 80 + HB2 LYS 80 OK 78 78 - 100 Peak 1453 from c13no.peaks (4.03, 1.75, 29.62 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.67: HA LYS 73 + HD3 LYS 73 OK 67 72 100 93 2.2-4.3 3.0/1436=66, 5.0=59, 2282/3.0=34, ~408=21 HA LYS 77 - HD3 LYS 73 far 2 72 3 - 5.6-10.0 HA3 GLY 97 - HD3 LYS 273 far 0 52 0 - 7.7-78.2 HA3 GLY 97 - HD3 LYS 73 far 0 52 0 - 9.3-41.8 Violated in 8 structures by 0.02 A. Peak 1454 from c13no.peaks (1.76, 1.75, 29.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: HD3 LYS 73 + HD3 LYS 73 OK 55 55 - 100 Peak 1455 from c13no.peaks (4.13, 4.13, 57.73 ppm; diagonal): 3 out of 3 assignments used, quality = 0.91: * HA GLU 91 + HA GLU 91 OK 65 65 - 100 HA ARG 78 + HA ARG 78 OK 53 53 - 100 HA GLN 81 + HA GLN 81 OK 45 45 - 100 Peak 1456 from c13no.peaks (2.03, 2.02, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 85 + HB2 GLU 85 OK 100 100 - 100 Peak 1457 from c13no.peaks (4.13, 2.02, 29.57 ppm; 3.34 A): 0 out of 10 assignments used, quality = 0.00: HA GLU 91 + HB2 GLU 85 far 12 99 13 - 2.0-16.4 HA GLU 91 + HB2 GLU 285 far 2 99 3 - 3.6-93.4 HA LYS 80 + HB2 GLU 85 far 2 99 3 - 4.7-11.6 HA GLN 81 + HB2 GLU 85 far 2 95 3 - 3.5-14.4 HA GLN 81 + HB2 GLU 285 far 0 95 0 - 5.6-03.8 HB THR 64 + HB2 GLU 85 far 0 100 0 - 6.3-33.8 HA ARG 78 + HB2 GLU 285 far 0 97 0 - 6.9-02.1 HA ARG 78 + HB2 GLU 85 far 0 97 0 - 7.3-17.2 HA LYS 80 + HB2 GLU 285 far 0 99 0 - 7.7-00.0 HA HIS 75 + HB2 GLU 285 far 0 73 0 - 8.3-97.7 Violated in 19 structures by 3.17 A. Peak 1458 from c13no.peaks (1.42, 4.13, 57.73 ppm; 3.45 A): 1 out of 20 assignments used, quality = 0.50: HG2 ARG 78 + HA ARG 78 OK 50 51 100 99 2.7-4.2 3.8=77, 3.0/2522=48, 3.0/2521=46, 1.8/2523=37...(14) HG2 LYS 77 - HA ARG 78 far 8 56 15 - 3.7-6.6 QB ALA 55 - HA ARG 78 far 1 54 3 - 4.8-15.8 HB2 LEU 79 - HA ARG 78 far 0 33 0 - 5.8-6.6 HB2 LEU 79 - HA ARG 278 far 0 33 0 - 6.0-03.2 HG2 LYS 77 - HA GLN 81 far 0 52 0 - 6.2-11.4 HG2 LYS 77 - HA GLU 91 far 0 68 0 - 6.4-30.9 HB2 LEU 79 - HA GLN 281 far 0 30 0 - 6.6-01.0 HG2 LYS 77 - HA ARG 278 far 0 56 0 - 6.7-06.0 HB2 LEU 79 - HA GLN 81 far 0 30 0 - 7.4-8.3 QB ALA 57 - HA GLU 91 far 0 43 0 - 7.7-33.6 QB ALA 39 - HA GLU 91 far 0 68 0 - 7.7-47.8 HG2 ARG 78 - HA GLN 81 far 0 47 0 - 7.9-10.1 HG2 LYS 77 - HA GLN 281 far 0 52 0 - 8.0-05.8 QB ALA 55 - HA GLU 91 far 0 66 0 - 8.2-29.7 HG2 ARG 78 - HA ARG 278 far 0 51 0 - 8.5-06.1 QB ALA 55 - HA GLN 81 far 0 50 0 - 9.1-19.9 QB ALA 57 - HA ARG 78 far 0 34 0 - 9.2-20.2 HB2 LEU 79 - HA GLU 91 far 0 41 0 - 9.5-26.4 HG2 ARG 78 - HA GLU 91 far 0 62 0 - 9.5-29.9 Violated in 17 structures by 0.29 A. Peak 1459 from c13no.peaks (4.13, 3.46, 43.16 ppm; 3.80 A): 1 out of 13 assignments used, quality = 0.68: * HA ARG 78 + HD2 ARG 78 OK 68 68 100 100 2.0-4.0 2521=95, 2522/1.8=74, 1458/3.0=64, 3.0/2199=37...(10) HA HIS 75 - HD2 ARG 78 poor 20 47 53 81 3.6-6.6 2570/3.0=35, 1460/1.8=22, ~530=22, 1739/3.0=20...(9) HA ALA 55 - HD2 ARG 78 far 4 73 5 - 5.3-19.9 HA LYS 80 - HD2 ARG 278 far 2 72 3 - 4.9-06.4 HB THR 68 - HD2 ARG 78 far 0 73 0 - 6.1-19.3 HA GLN 81 - HD2 ARG 78 far 0 66 0 - 6.4-10.0 HA LYS 80 - HD2 ARG 78 far 0 72 0 - 6.6-10.1 HA LEU 54 - HD2 ARG 78 far 0 74 0 - 7.3-21.5 HA GLU 91 - HD2 ARG 78 far 0 71 0 - 7.3-31.2 HA HIS 75 - HD2 ARG 278 far 0 47 0 - 8.1-06.9 HA GLN 81 - HD2 ARG 278 far 0 66 0 - 9.4-06.6 HA ARG 78 - HD2 ARG 278 far 0 68 0 - 9.5-08.8 HB THR 64 - HD2 ARG 78 far 0 73 0 - 9.7-23.1 Violated in 5 structures by 0.02 A. Peak 1460 from c13no.peaks (4.13, 3.20, 43.16 ppm; 3.92 A): 2 out of 13 assignments used, quality = 0.78: * HA ARG 78 + HD3 ARG 78 OK 68 68 100 100 2.1-4.4 2522=87, 2521/1.8=76, 1458/3.0=67, 2523/3.0=33...(10) HA HIS 75 + HD3 ARG 78 OK 30 47 80 81 2.8-6.8 2570/3.0=37, ~530=23, 1739/3.0=21, 2426/3.7=18...(9) HA LYS 80 - HD3 ARG 278 far 2 72 3 - 4.4-05.4 HA ALA 55 - HD3 ARG 78 far 0 73 0 - 5.6-19.8 HA LYS 80 - HD3 ARG 78 far 0 72 0 - 6.7-10.2 HA GLN 81 - HD3 ARG 78 far 0 66 0 - 6.8-10.1 HB THR 68 - HD3 ARG 78 far 0 73 0 - 7.4-18.2 HA GLU 91 - HD3 ARG 78 far 0 71 0 - 7.8-29.9 HA HIS 75 - HD3 ARG 278 far 0 47 0 - 8.1-05.7 HA LEU 54 - HD3 ARG 78 far 0 74 0 - 8.2-21.4 HA ARG 78 - HD3 ARG 278 far 0 68 0 - 8.6-07.8 HB THR 64 - HD3 ARG 278 far 0 73 0 - 9.0-94.1 HA GLN 81 - HD3 ARG 278 far 0 66 0 - 9.1-05.6 Violated in 2 structures by 0.03 A. Peak 1461 from c13no.peaks (3.20, 3.20, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HD3 ARG 78 + HD3 ARG 78 OK 74 74 - 100 Peak 1462 from c13no.peaks (2.02, 3.46, 43.16 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.72: * HG3 ARG 78 + HD2 ARG 78 OK 72 72 100 100 2.2-3.0 3.0=100 HB3 GLU 91 - HD2 ARG 78 far 2 71 3 - 4.3-30.1 HB2 GLU 85 - HD2 ARG 278 far 0 74 0 - 7.2-02.5 HB3 GLU 90 - HD2 ARG 78 far 0 73 0 - 8.5-29.6 HB3 GLU 90 - HD2 ARG 278 far 0 73 0 - 8.5-95.5 HG3 ARG 78 - HD2 ARG 278 far 0 72 0 - 9.8-09.7 Violated in 0 structures by 0.00 A. Peak 1463 from c13no.peaks (3.20, 2.02, 29.57 ppm; 5.23 A): 0 out of 5 assignments used, quality = 0.00: HD3 ARG 94 + HB2 GLU 285 far 0 99 0 - 7.3-89.5 HD3 ARG 94 + HB2 GLU 85 far 0 99 0 - 8.1-23.1 HD3 ARG 58 + HB2 GLU 285 far 0 73 0 - 8.5-89.7 HD3 ARG 78 + HB2 GLU 285 far 0 100 0 - 8.6-01.4 HD3 ARG 58 + HB2 GLU 85 far 0 73 0 - 8.9-34.1 Violated in 20 structures by 7.81 A. Peak 1465 from c13no.peaks (3.46, 1.44, 27.02 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: * HD2 ARG 78 + HG2 ARG 78 OK 98 98 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1466 from c13no.peaks (1.44, 1.44, 27.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HG2 ARG 78 + HG2 ARG 78 OK 97 97 - 100 Peak 1467 from c13no.peaks (4.13, 4.13, 58.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * HA LYS 80 + HA LYS 80 OK 84 84 - 100 Peak 1468 from c13no.peaks (2.99, 2.98, 42.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 HE3 LYS 67 + HE3 LYS 67 OK 86 86 - 100 HE3 LYS 76 + HE3 LYS 76 OK 58 58 - 100 Peak 1472 from c13no.peaks (4.15, 2.25, 29.01 ppm; 3.53 A): 1 out of 11 assignments used, quality = 0.77: * HA GLN 81 + HB3 GLN 81 OK 77 77 100 100 2.4-3.0 3.0=100 HA ARG 78 - HB3 GLN 81 poor 17 44 90 42 2.8-5.5 2589=21, 2427/3.9=11, 586/3.0=7, 2214/3.0=6...(6) HA GLU 93 - HB3 GLN 81 far 2 63 3 - 4.2-28.8 HA LYS 80 - HB3 GLN 81 far 0 52 0 - 5.5-6.4 HA GLU 91 - HB3 GLN 81 far 0 73 0 - 6.6-27.6 HA GLU 93 - HB3 GLN 281 far 0 63 0 - 7.1-90.0 HA LYS 80 - HB3 GLN 281 far 0 52 0 - 7.6-06.5 HA ALA 55 - HB3 GLN 81 far 0 66 0 - 8.0-24.1 HA ARG 78 - HB3 GLN 281 far 0 44 0 - 9.1-09.1 HA GLN 81 - HB3 GLN 281 far 0 77 0 - 9.3-06.9 HB THR 68 - HB3 GLN 81 far 0 60 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (4.40, 4.40, 59.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA SER 83 + HA SER 83 OK 99 99 - 100 Peak 1474 from c13no.peaks (2.02, 2.02, 27.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 HG3 ARG 78 + HG3 ARG 78 OK 99 99 - 100 Peak 1475 from c13no.peaks (4.45, 4.45, 58.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 99 99 - 100 HA SER 88 + HA SER 88 OK 48 48 - 100 Peak 1476 from c13no.peaks (3.07, 3.07, 40.32 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: * HB3 PHE 41 + HB3 PHE 41 OK 63 63 - 100 Peak 1477 from c13no.peaks (4.63, 4.63, 53.76 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1479 from c13no.peaks (3.29, 2.69, 29.89 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.84: * HB2 HIS 51 + HB3 HIS 51 OK 84 84 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 251 far 0 84 0 - 9.2-03.5 Violated in 0 structures by 0.00 A. Peak 1480 from c13no.peaks (3.29, 3.29, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * HB2 HIS 51 + HB2 HIS 51 OK 84 84 - 100 Peak 1481 from c13no.peaks (2.68, 3.29, 29.89 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.61: * HB3 HIS 51 + HB2 HIS 51 OK 61 61 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 HIS 251 far 0 61 0 - 9.2-03.5 HG3 MET 98 - HB2 HIS 51 far 0 57 0 - 9.2-48.9 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.88, 3.29, 29.89 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.78: * HA HIS 51 + HB2 HIS 51 OK 78 78 100 100 2.3-3.0 3.0=100 HA ASP 42 - HB2 HIS 51 far 0 85 0 - 6.3-19.8 HA ASP 36 - HB2 HIS 51 far 0 83 0 - 7.0-29.1 HA ASP 42 - HB2 HIS 251 far 0 85 0 - 9.7-98.0 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (6.96, 3.29, 29.89 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.78: * HD2 HIS 51 + HB2 HIS 51 OK 78 78 100 100 2.7-4.0 4.0=100 HD22 ASN 38 - HB2 HIS 51 far 0 84 0 - 8.5-26.2 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (8.79, 3.29, 29.89 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.86: * H HIS 51 + HB2 HIS 51 OK 86 86 100 100 2.6-4.0 4.0=100 H ILE 61 - HB2 HIS 51 far 15 86 18 - 5.1-8.3 H ASN 65 - HB2 HIS 51 far 3 65 5 - 5.3-8.3 H ILE 61 - HB2 HIS 251 far 2 86 3 - 3.3-00.3 H ASN 65 - HB2 HIS 251 far 0 65 0 - 8.5-04.0 H HIS 51 - HB2 HIS 251 far 0 86 0 - 9.7-02.4 Violated in 0 structures by 0.00 A. Peak 1485 from c13no.peaks (6.96, 2.69, 29.89 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.77: * HD2 HIS 51 + HB3 HIS 51 OK 77 77 100 100 2.7-4.0 4.0=100 HD2 HIS 51 - HB3 HIS 251 far 0 77 0 - 8.6-03.4 HD22 ASN 38 - HB3 HIS 51 far 0 82 0 - 9.4-27.8 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (8.79, 2.69, 29.89 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.84: * H HIS 51 + HB3 HIS 51 OK 84 84 100 100 2.1-3.9 4.0=100 H ASN 65 - HB3 HIS 51 poor 19 63 30 - 4.8-9.8 H ILE 61 - HB3 HIS 51 poor 11 84 45 28 3.6-8.6 4.7/108=9, 4.6/1699=8, 4.6/880=7, 1666/6.7=4 H ILE 61 - HB3 HIS 251 far 2 84 3 - 2.1-01.8 H HIS 51 - HB3 HIS 251 far 0 84 0 - 8.0-04.0 H ASN 65 - HB3 HIS 251 far 0 63 0 - 8.0-04.6 Violated in 0 structures by 0.00 A. Peak 1487 from c13no.peaks (4.72, 3.28, 29.24 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1488 from c13no.peaks (4.72, 3.16, 29.24 ppm; 3.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1489 from c13no.peaks (3.17, 3.16, 29.24 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1490 from c13no.peaks (3.17, 3.28, 29.24 ppm; 2.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 1491 from c13no.peaks (3.28, 3.28, 29.24 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1492 from c13no.peaks (3.28, 3.16, 29.24 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 1493 from c13no.peaks (7.26, 3.28, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1494 from c13no.peaks (8.25, 3.28, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1495 from c13no.peaks (8.43, 3.28, 29.24 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1496 from c13no.peaks (7.27, 3.16, 29.24 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1497 from c13no.peaks (8.25, 3.16, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1498 from c13no.peaks (8.43, 3.16, 29.24 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 1499 from c13no.peaks (8.53, 2.10, 28.99 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (8.53, 2.06, 28.99 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (4.23, 2.06, 28.99 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1502 from c13no.peaks (2.10, 2.10, 28.99 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1503 from c13no.peaks (2.06, 2.06, 28.99 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1504 from c13no.peaks (1.87, 3.81, 57.10 ppm; 4.46 A): 3 out of 13 assignments used, quality = 0.90: HB3 ARG 71 + HA PHE 70 OK 66 75 95 93 4.3-6.0 6.1=38, 4.7/627=34, 6.6/1512=29, 247/3.0=22...(13) HG3 ARG 71 + HA PHE 70 OK 46 49 100 95 3.8-5.8 1603/3.6=52, 5.2/627=30, 2610=28, 3.0/2620=23...(13) * HB3 HIS 75 + HA PHE 70 OK 43 56 83 93 2.7-7.1 4.0/2456=55, 1.8/1505=43, ~1506=33, 2620=32...(6) HB3 LEU 66 - HA PHE 70 far 2 76 3 - 5.1-9.2 HB2 ARG 78 - HA PHE 70 far 1 52 3 - 5.1-14.3 HB3 LYS 67 - HA PHE 70 far 0 45 0 - 6.7-8.2 HB3 HIS 75 - HA PHE 270 far 0 56 0 - 6.9-04.3 HB3 LEU 54 - HA PHE 70 far 0 70 0 - 7.5-14.0 HB VAL 102 - HA PHE 70 far 0 54 0 - 7.5-52.5 HB3 ARG 71 - HA PHE 270 far 0 75 0 - 8.1-09.8 HG3 ARG 71 - HA PHE 270 far 0 49 0 - 8.3-09.1 HB3 ARG 94 - HA PHE 270 far 0 76 0 - 9.3-79.7 HB3 ARG 94 - HA PHE 70 far 0 76 0 - 9.5-35.9 Violated in 1 structures by 0.01 A. Peak 1505 from c13no.peaks (2.98, 3.81, 57.10 ppm; 4.29 A): 2 out of 7 assignments used, quality = 0.79: HB2 HIS 75 + HA PHE 70 OK 56 73 80 96 1.8-6.6 202/2456=53, 1506/3.0=45, 2619=38, 629/627=31...(10) HB3 HIS 69 + HA PHE 70 OK 52 54 100 95 3.9-5.7 4.0/1514=48, ~246=44, 4.0/2454=43, 6.1=35...(8) HB2 HIS 75 - HA PHE 270 far 0 73 0 - 6.9-04.1 HE3 LYS 76 - HA PHE 70 far 0 72 0 - 8.1-12.0 HE3 LYS 67 - HA PHE 70 far 0 76 0 - 8.3-11.3 HG SER 63 - HA PHE 70 far 0 73 0 - 9.4-13.8 HD2 ARG 94 - HA PHE 70 far 0 72 0 - 9.9-37.3 Violated in 5 structures by 0.04 A. Peak 1506 from c13no.peaks (2.97, 3.11, 37.33 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.85: HB2 HIS 75 + HB3 PHE 70 OK 75 98 90 85 2.3-6.0 202/201=54, 2619/3.0=30, 1.8/2453=22, 1495/643=13...(8) HB3 HIS 69 + HB3 PHE 70 OK 38 89 50 86 5.0-6.6 4.5/237=41, 4.0/491=38, 1505/3.0=23, 1495/643=19...(9) HB2 HIS 75 - HB3 PHE 270 far 2 98 3 - 4.4-03.2 HE3 LYS 67 - HB3 PHE 70 far 0 94 0 - 5.6-8.9 HE3 LYS 76 - HB3 PHE 70 far 0 98 0 - 6.2-12.4 HG SER 63 - HB3 PHE 70 far 0 98 0 - 6.7-12.0 HE3 LYS 80 - HB3 PHE 70 far 0 84 0 - 9.7-18.4 Violated in 15 structures by 0.30 A. Peak 1507 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 3 out of 11 assignments used, quality = 0.97: HB3 HIS 75 + HB3 PHE 70 OK 78 92 90 94 2.9-6.5 4.0/201=65, 1.8/1506=60, ~2619=31, 2620/3.0=24 HB3 LYS 67 + HB3 PHE 70 OK 67 83 93 88 3.9-6.0 3.0/2189=51, ~1979=40, 492/491=24, ~170=24...(8) HB3 ARG 71 + HB3 PHE 70 OK 64 91 78 91 4.1-6.2 3.8/643=60, 1504/3.0=26, 6.9/1511=26, 7.1=25...(11) HB3 LEU 66 - HB3 PHE 70 far 16 93 18 - 4.4-8.1 HB3 LYS 76 - HB3 PHE 70 poor 16 72 23 - 3.8-11.6 HB3 HIS 75 - HB3 PHE 270 far 2 92 3 - 4.5-03.4 HB2 ARG 78 - HB3 PHE 70 far 0 89 0 - 6.3-12.7 HB3 LYS 76 - HB3 PHE 270 far 0 72 0 - 6.6-98.8 HB3 ARG 71 - HB3 PHE 270 far 0 91 0 - 7.8-10.3 HB3 LEU 54 - HB3 PHE 70 far 0 81 0 - 8.7-12.4 HB2 ARG 78 - HB3 PHE 270 far 0 89 0 - 8.8-00.3 Violated in 2 structures by 0.03 A. Peak 1508 from c13no.peaks (6.55, 3.11, 37.33 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.72: * QD PHE 70 + HB3 PHE 70 OK 72 72 100 100 2.3-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (7.20, 3.11, 37.33 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 71 + HB3 PHE 70 OK 97 97 100 100 1.9-4.1 643=100, 1567/237=65, 645/491=35, 1066/7.6=18...(14) H ARG 71 - HB3 PHE 270 far 0 97 0 - 9.4-08.4 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (7.59, 3.11, 37.33 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: H HIS 69 + HB3 PHE 70 OK 97 97 100 100 4.3-5.2 491=94, 487/237=65, 1514/3.0=63, 645/643=53...(13) * QE PHE 70 + HB3 PHE 70 OK 69 69 100 100 4.4-4.5 4.4=100 H HIS 69 - HB3 PHE 270 far 0 97 0 - 9.5-05.6 H LYS 80 - HB3 PHE 70 far 0 94 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1511 from c13no.peaks (7.92, 3.11, 37.33 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.96: * H PHE 70 + HB3 PHE 70 OK 96 96 100 100 2.3-2.9 237=90, 243/2.4=55, 1567/643=43, 487/491=38...(14) H THR 64 - HB3 PHE 70 far 0 92 0 - 9.2-11.9 H THR 64 - HB3 PHE 270 far 0 92 0 - 9.7-02.3 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (6.55, 3.81, 57.10 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.49: * QD PHE 70 + HA PHE 70 OK 49 51 100 98 1.9-3.2 3.7=78, 243/3.0=42, ~237=24, 173/2454=23...(14) Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (7.20, 3.81, 57.10 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.75: * H ARG 71 + HA PHE 70 OK 75 75 100 100 2.7-3.6 3.6=100 H ARG 71 - HA PHE 270 far 0 75 0 - 9.8-07.6 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (7.60, 3.81, 57.10 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.67: H HIS 69 + HA PHE 70 OK 67 67 100 99 5.0-5.2 487/3.0=61, 645/3.6=57, 491/3.0=51, 1943/6.1=33...(10) H HIS 69 - HA PHE 270 far 0 67 0 - 9.5-03.8 H LYS 80 - HA PHE 70 far 0 76 0 - 9.6-14.7 Reference assignment not found: QE PHE 70 - HA PHE 70 Violated in 20 structures by 0.64 A. Peak 1515 from c13no.peaks (7.92, 3.81, 57.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.66: * H PHE 70 + HA PHE 70 OK 66 66 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (6.43, 3.81, 57.10 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 1518 from c13no.peaks (6.68, 3.81, 57.10 ppm; 4.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 1519 from c13no.peaks (1.52, 1.34, 36.36 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.75: * HG2 ARG 58 + HB3 ARG 58 OK 75 75 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (1.52, 0.97, 36.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.79: * HG2 ARG 58 + HB2 ARG 58 OK 79 79 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (2.64, 1.34, 36.36 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.75: * HB2 CYS 56 + HB3 ARG 58 OK 75 75 100 100 2.3-5.2 1522/1.8=75, 1.8/2022=71, ~2023=70, 2479/3.0=66...(11) HG3 MET 98 - HB3 ARG 58 far 0 67 0 - 7.0-55.0 Violated in 1 structures by 0.01 A. Peak 1522 from c13no.peaks (2.64, 0.97, 36.36 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.79: * HB2 CYS 56 + HB2 ARG 58 OK 79 79 100 100 2.5-4.3 1521/1.8=86, 2479/3.0=72, 1.8/2023=62, ~2021=62...(10) HG3 MET 98 - HB2 ARG 58 far 0 72 0 - 8.6-55.3 Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (6.75, 1.34, 36.36 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.48: * QE PHE 60 + HB3 ARG 58 OK 48 48 100 100 2.3-4.4 2475/1.8=80, 2.2/1529=67, 663/4.0=57, ~1530=51...(13) QE PHE 60 - HB3 ARG 258 far 0 48 0 - 9.9-83.3 Violated in 1 structures by 0.04 A. Peak 1524 from c13no.peaks (7.27, 1.34, 36.36 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.66: * H ARG 58 + HB3 ARG 58 OK 66 66 100 100 2.3-3.3 4.0=100 HZ PHE 41 - HB3 ARG 58 far 0 51 0 - 6.7-21.4 QE PHE 41 - HB3 ARG 58 far 0 46 0 - 6.9-18.2 H LEU 50 - HB3 ARG 58 far 0 62 0 - 7.8-12.3 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (8.34, 1.34, 36.36 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.75: * H TYR 59 + HB3 ARG 58 OK 75 75 100 100 2.3-4.0 4.4=95, 811/3.0=83, 816/1.8=79, 817/3.0=59...(13) HE1 HIS 69 - HB3 ARG 58 poor 17 66 25 - 3.2-10.6 H SER 63 - HB3 ARG 258 far 0 74 0 - 8.3-04.3 H SER 63 - HB3 ARG 58 far 0 74 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (6.76, 0.97, 36.36 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 87 + HB2 ARG 258 far 0 47 0 - 7.0-64.6 Violated in 20 structures by 83.69 A. Peak 1527 from c13no.peaks (7.28, 0.97, 36.36 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.59: * H ARG 58 + HB2 ARG 58 OK 59 59 100 100 2.3-3.6 4.0=100 HZ PHE 41 - HB2 ARG 58 far 2 68 3 - 5.1-19.9 QE PHE 41 - HB2 ARG 58 far 2 63 3 - 5.7-16.9 H LEU 50 - HB2 ARG 58 far 0 75 0 - 6.9-12.8 H LEU 50 - HB2 ARG 258 far 0 75 0 - 9.7-01.1 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (8.34, 0.97, 36.36 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.80: * H TYR 59 + HB2 ARG 58 OK 80 80 100 100 2.0-4.2 4.4=100 HE1 HIS 69 - HB2 ARG 58 poor 18 71 40 64 3.0-11.3 2010/2023=35, 48/1530=33, 2362/3.0=9, 1920/3.0=5 H SER 63 - HB2 ARG 258 far 0 78 0 - 7.3-04.3 Violated in 0 structures by 0.00 A. Peak 1529 from c13no.peaks (5.90, 1.34, 36.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.69: HZ PHE 60 + HB3 ARG 58 OK 69 69 100 100 1.9-4.9 2.2/1523=85, 1530/1.8=80, ~277=79, ~2475=66...(9) Violated in 1 structures by 0.07 A. Peak 1530 from c13no.peaks (5.90, 0.97, 36.36 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.71: HZ PHE 60 + HB2 ARG 58 OK 71 73 98 100 2.9-6.0 2.2/277=98, 1529/1.8=84, ~1523=68, ~156=46...(9) Violated in 4 structures by 0.19 A. Peak 1531 from c13no.peaks (4.17, 2.39, 36.60 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1532 from c13no.peaks (4.28, 2.18, 36.36 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.91: * HA GLU 40 + HG3 GLU 40 OK 88 88 100 100 2.0-3.6 3.9=100 HA ALA 39 + HG3 GLU 40 OK 31 64 78 63 3.4-6.7 3.6/1842=47, 6.9=18, 6.9/1860=13 HA GLU 40 - HG3 GLU 240 far 4 88 5 - 4.9-11.9 HA VAL 102 - HG3 GLU 40 far 2 96 3 - 5.0-74.2 HA ALA 39 - HG3 GLU 240 far 2 64 3 - 4.4-13.4 HA LEU 82 - HG3 GLU 240 far 0 93 0 - 6.6-91.1 HA PRO 43 - HG3 GLU 40 far 0 93 0 - 6.7-12.4 HA VAL 102 - HG3 GLU 240 far 0 96 0 - 7.7-44.6 HA ALA 96 - HG3 GLU 40 far 0 56 0 - 9.6-58.9 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (2.18, 2.18, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 40 + HG3 GLU 40 OK 98 98 - 100 Peak 1534 from c13no.peaks (4.59, 2.05, 30.29 ppm; 4.07 A): 0 out of 12 assignments used, quality = 0.00: HA TYR 87 + HB3 GLU 91 far 11 85 13 - 3.7-12.5 HA TYR 87 + HB3 GLU 90 far 9 62 15 - 3.0-10.2 HA TYR 87 + HB3 GLU 93 far 5 96 5 - 4.8-14.9 HA GLU 85 + HB3 GLU 91 far 2 85 3 - 4.8-17.1 HA GLU 85 + HB3 GLU 290 far 2 61 3 - 5.2-97.3 HA TYR 87 + HB3 GLU 291 far 0 85 0 - 5.8-99.6 HA TYR 87 + HB3 GLU 290 far 0 62 0 - 5.8-03.2 HA GLU 85 + HB3 GLU 293 far 0 95 0 - 5.8-94.0 HA GLU 85 + HB3 GLU 93 far 0 95 0 - 6.2-18.6 HA GLU 85 + HB3 GLU 90 far 0 61 0 - 6.2-15.9 HA GLU 85 + HB3 GLU 291 far 0 85 0 - 7.4-93.7 HA TYR 87 + HB3 GLU 293 far 0 96 0 - 7.9-96.7 Violated in 17 structures by 1.73 A. Peak 1535 from c13no.peaks (4.60, 2.32, 36.38 ppm; 3.94 A): 1 out of 9 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 99 100 100 2.1-3.8 3.9=100 HA TYR 87 - HG3 GLU 85 far 16 93 18 - 4.4-9.7 HA TYR 87 - HG2 GLU 93 far 5 65 8 - 4.3-15.1 HA TYR 87 - HG3 GLU 285 far 0 93 0 - 6.0-96.8 HA ASP 44 - HG2 GLU 293 far 0 42 0 - 6.4-70.2 HA GLU 85 - HG2 GLU 93 far 0 73 0 - 6.5-19.1 HA GLU 85 - HG3 GLU 285 far 0 99 0 - 8.0-02.5 HA GLU 85 - HG2 GLU 293 far 0 73 0 - 8.1-95.7 HA TYR 87 - HG2 GLU 293 far 0 65 0 - 8.4-98.2 Violated in 1 structures by 0.00 A. Peak 1536 from c13no.peaks (4.17, 2.30, 36.38 ppm; 3.32 A): 1 out of 11 assignments used, quality = 0.89: * HA GLU 93 + HG2 GLU 93 OK 89 90 100 99 2.1-3.5 234=97, 3.0/570=43, 3.0/1841=24, ~295=16...(9) HA GLN 81 - HG3 GLU 85 far 7 71 10 - 2.4-14.3 HA GLU 91 - HG3 GLU 85 far 6 59 10 - 2.0-18.2 HA GLU 91 - HG2 GLU 93 far 3 58 5 - 4.3-9.5 HA GLU 93 - HG3 GLU 85 far 2 92 3 - 4.5-19.6 HA GLN 81 - HG2 GLU 93 far 2 69 3 - 3.7-25.9 HA GLN 81 - HG3 GLU 285 far 0 71 0 - 5.5-02.4 HA GLU 91 - HG3 GLU 285 far 0 59 0 - 5.9-91.6 HA GLU 93 - HG3 GLU 285 far 0 92 0 - 6.1-95.2 HA GLN 81 - HG2 GLU 293 far 0 69 0 - 7.4-92.7 HA3 GLY 47 - HG2 GLU 93 far 0 49 0 - 10.0-47.4 Violated in 5 structures by 0.02 A. Peak 1537 from c13no.peaks (3.82, 2.30, 36.38 ppm; 4.72 A): 0 out of 9 assignments used, quality = 0.00: HB2 SER 100 + HG2 GLU 93 far 2 49 5 - 4.3-26.2 HA THR 68 + HG2 GLU 93 far 2 80 3 - 4.8-42.4 HD2 PRO 43 + HG2 GLU 293 far 2 65 3 - 6.0-67.6 HA3 GLY 99 + HG2 GLU 93 far 0 88 0 - 6.5-22.5 HA SER 63 + HG3 GLU 285 far 0 78 0 - 6.9-82.7 HB2 SER 100 + HG3 GLU 85 far 0 50 0 - 8.5-36.0 HB2 SER 100 + HG2 GLU 293 far 0 49 0 - 8.8-86.4 HA SER 63 + HG3 GLU 85 far 0 78 0 - 9.4-31.4 HA3 GLY 48 + HG2 GLU 93 far 0 88 0 - 9.9-48.3 Violated in 19 structures by 9.15 A. Peak 1538 from c13no.peaks (4.17, 2.05, 30.29 ppm; 3.00 A): 2 out of 13 assignments used, quality = 0.98: HA GLU 93 + HB3 GLU 93 OK 96 96 100 100 2.3-3.0 3.0=100 * HA GLU 91 + HB3 GLU 91 OK 52 52 100 100 2.5-3.0 3.0=100 HA GLU 93 - HB3 GLU 91 far 2 86 3 - 3.8-8.3 HA GLU 93 - HB3 GLU 90 far 2 63 3 - 4.3-11.7 HA GLU 91 - HB3 GLU 93 far 0 62 0 - 4.7-9.1 HA GLN 81 - HB3 GLU 91 far 0 63 0 - 4.9-25.7 HA GLU 91 - HB3 GLU 90 far 0 36 0 - 5.0-5.9 HA GLN 81 - HB3 GLU 293 far 0 74 0 - 5.3-91.0 HA GLN 81 - HB3 GLU 93 far 0 74 0 - 5.9-28.6 HA GLN 81 - HB3 GLU 90 far 0 44 0 - 7.6-25.4 HA GLN 81 - HB3 GLU 290 far 0 44 0 - 8.0-96.9 HA GLN 81 - HB3 GLU 291 far 0 63 0 - 9.0-93.2 HA GLU 91 - HB3 GLU 290 far 0 36 0 - 10.0-98.6 Violated in 0 structures by 0.00 A. Peak 1540 from c13no.peaks (3.22, 4.31, 56.76 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 46 + HA GLU 240 far 0 58 0 - 7.0-07.5 HD3 PRO 46 + HA GLU 40 far 0 58 0 - 9.8-16.5 Violated in 20 structures by 9.44 A. Peak 1542 from c13no.peaks (2.89, 4.34, 56.76 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.90: * HB3 ASN 65 + HA ASN 65 OK 82 82 100 100 2.2-3.0 3.0=100 HA LEU 66 + HA ASN 65 OK 46 52 100 90 4.7-4.9 5.4=37, ~419=25, ~717=24, ~718=22...(11) HA LEU 66 - HA ASN 265 far 0 52 0 - 5.6-05.8 HB3 ASN 65 - HA ASN 265 far 0 82 0 - 5.9-07.4 HB2 ASN 38 - HA ASN 65 far 0 85 0 - 7.0-26.0 HB3 TYR 101 - HA ASN 265 far 0 84 0 - 9.3-60.6 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (4.59, 2.03, 29.89 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.57: HA GLU 85 + HB2 GLU 85 OK 57 57 100 100 2.3-3.0 3.0=100 HA TYR 87 - HB2 GLU 85 far 7 55 13 - 4.6-7.7 HA TYR 87 - HB2 GLU 285 far 0 55 0 - 7.3-98.5 HA GLU 85 - HB2 GLU 285 far 0 57 0 - 7.5-04.1 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (4.59, 1.90, 29.89 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.58: HA GLU 85 + HB3 GLU 85 OK 58 58 100 100 2.3-3.0 3.0=100 HA TYR 87 - HB3 GLU 85 poor 13 56 23 - 4.3-8.1 HA GLU 85 - HB3 GLU 285 far 0 58 0 - 6.0-02.4 HA TYR 87 - HB3 GLU 285 far 0 56 0 - 6.0-97.6 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.20, 2.21, 31.83 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD3 PRO 46 - HB3 PRO 46 Peak 1546 from c13no.peaks (3.79, 2.21, 31.83 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD2 PRO 46 - HB3 PRO 46 Peak 1547 from c13no.peaks (3.95, 2.22, 31.83 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 1548 from c13no.peaks (4.40, 2.22, 31.83 ppm; 3.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 1553 from c13no.peaks (2.92, 2.22, 31.83 ppm; 5.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 1557 from c13no.peaks (8.15, 2.22, 31.83 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H TYR 87 - HB3 PRO 86 Peak 1560 from c13no.peaks (8.95, 1.42, 19.55 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.59: * H CYS 56 + QB ALA 55 OK 59 59 100 100 2.4-3.1 3.6=100 H CYS 56 - QB ALA 39 far 0 99 0 - 8.9-25.0 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (7.89, 1.44, 19.55 ppm; 3.33 A): 1 out of 8 assignments used, quality = 0.62: * H ALA 39 + QB ALA 39 OK 62 62 100 100 2.1-2.9 2.9=100 H ALA 39 - QB ALA 239 far 3 62 5 - 2.5-78.6 H GLY 49 - QB ALA 239 far 2 74 3 - 3.4-76.3 H PHE 70 - QB ALA 55 far 1 41 3 - 4.7-8.8 H GLY 49 - QB ALA 39 far 0 74 0 - 5.2-18.8 H THR 64 - QB ALA 39 far 0 80 0 - 6.3-23.6 H LEU 82 - QB ALA 55 far 0 58 0 - 6.8-18.3 H THR 64 - QB ALA 239 far 0 80 0 - 9.6-69.8 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (8.22, 1.44, 19.55 ppm; 3.46 A): 1 out of 17 assignments used, quality = 0.83: * H GLU 40 + QB ALA 39 OK 83 83 100 100 1.7-3.6 273=94, 2315/2.1=77, 3.0/280=48, 276/2.9=48...(12) H TYR 101 - QB ALA 39 far 5 94 5 - 3.5-54.9 H GLU 40 - QB ALA 239 far 4 83 5 - 1.8-78.3 H TYR 101 - QB ALA 55 far 3 61 5 - 3.9-42.1 H TYR 101 - QB ALA 239 far 0 94 0 - 6.4-21.1 H GLU 91 - QB ALA 39 far 0 52 0 - 6.9-47.8 H GLU 93 - QB ALA 255 far 0 58 0 - 7.3-53.6 H GLU 91 - QB ALA 255 far 0 30 0 - 7.9-53.9 H ALA 92 - QB ALA 39 far 0 57 0 - 8.3-47.6 H GLU 93 - QB ALA 55 far 0 58 0 - 8.3-30.3 H TYR 101 - QB ALA 255 far 0 61 0 - 9.2-32.4 H GLU 85 - QB ALA 55 far 0 59 0 - 9.4-23.1 H GLU 85 - QB ALA 255 far 0 59 0 - 9.4-62.9 H ALA 92 - QB ALA 55 far 0 33 0 - 9.5-30.0 H GLU 93 - QB ALA 39 far 0 91 0 - 9.6-46.6 H ALA 92 - QB ALA 255 far 0 33 0 - 9.6-53.3 H GLU 91 - QB ALA 55 far 0 30 0 - 9.8-29.8 Violated in 4 structures by 0.02 A. Peak 1564 from c13no.peaks (8.38, 1.49, 19.55 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 1565 from c13no.peaks (8.80, 1.49, 19.55 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1567 from c13no.peaks (2.20, 1.03, 18.25 ppm; 4.33 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 40 + QG2 ILE 61 far 2 86 3 - 5.8-17.4 HB3 PRO 86 + QG2 ILE 261 far 0 78 0 - 8.4-47.5 HB VAL 84 + QG2 ILE 261 far 0 62 0 - 9.2-50.1 Reference assignment not found: HB3 PRO 46 - QG2 ILE 61 Violated in 20 structures by 7.74 A. Peak 1568 from c13no.peaks (2.89, 1.03, 18.25 ppm; 4.05 A): 1 out of 7 assignments used, quality = 0.93: * HB3 ASN 65 + QG2 ILE 61 OK 93 98 95 100 1.8-5.7 3.5/1573=52, 2533/3.2=48, 1523/4.4=47, 1587/3.2=45...(21) HA LEU 66 - QG2 ILE 261 poor 19 67 28 - 4.1-65.6 HA LEU 66 - QG2 ILE 61 poor 13 67 20 - 4.0-8.4 HB3 ASN 65 - QG2 ILE 261 poor 10 98 35 30 2.4-68.7 1523/1574=10, 2533/193=9, 2259/453=8, 3.5/1575=4 HB2 ASN 38 - QG2 ILE 61 far 7 100 8 - 3.2-18.6 HB3 TYR 101 - QG2 ILE 61 far 0 99 0 - 8.5-51.8 HB3 TYR 101 - QG2 ILE 261 far 0 99 0 - 9.9-27.9 Violated in 8 structures by 0.40 A. Peak 1573 from c13no.peaks (7.15, 1.03, 18.25 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.98: * HD22 ASN 65 + QG2 ILE 61 OK 98 98 100 100 1.8-4.7 2158/196=65, 1.7/1575=63, 3.5/1568=51, 1061/3.2=49...(16) HD22 ASN 65 - QG2 ILE 261 poor 20 98 20 - 2.2-70.1 QD PHE 41 - QG2 ILE 61 far 7 99 8 - 4.6-12.8 QD PHE 41 - QG2 ILE 261 far 2 99 3 - 5.5-51.6 Violated in 2 structures by 0.04 A. Peak 1574 from c13no.peaks (7.40, 1.03, 18.25 ppm; 3.95 A): 2 out of 2 assignments used, quality = 0.95: * H ASP 62 + QG2 ILE 61 OK 94 94 100 100 1.8-4.0 4.4=74, 1591/3.2=51, 885/2.1=43, 1594/3.2=42...(19) H ASP 62 + QG2 ILE 261 OK 26 94 40 70 2.9-68.9 3.6/9=15, 878=11, 4.6/453=11, 1578/2.1=10...(16) Violated in 3 structures by 0.01 A. Peak 1575 from c13no.peaks (8.70, 1.03, 18.25 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.96: * HD21 ASN 65 + QG2 ILE 61 OK 96 96 100 100 2.0-4.6 1.7/1573=85, 2164/196=71, 3.5/1568=58, 1592/3.2=58...(16) HD21 ASN 65 - QG2 ILE 261 poor 9 96 33 29 1.9-71.4 2164/329=13, 1592/193=10, 3.5/1568=6, 1050=3 H CYS 53 - QG2 ILE 261 far 5 97 5 - 5.6-63.5 H ARG 52 - QG2 ILE 261 far 4 78 5 - 3.9-64.0 H ARG 52 - QG2 ILE 61 far 2 78 3 - 6.0-10.3 H CYS 53 - QG2 ILE 61 far 0 97 0 - 7.5-9.5 Violated in 3 structures by 0.01 A. Peak 1576 from c13no.peaks (8.79, 1.03, 18.25 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.99: * H ILE 61 + QG2 ILE 61 OK 98 100 100 99 1.7-2.2 453=65, 454/2.1=44, 4.6/196=33, 456/3.2=33...(15) H ILE 61 + QG2 ILE 261 OK 30 100 40 74 1.6-68.6 453=21, 454/2.1=13, 3.0/9=12, 457/3.2=9...(17) H ASN 65 + QG2 ILE 61 OK 29 84 43 82 3.4-6.5 417/1573=29, 3.9/1568=29, 422/4.4=24, 1012/1575=23...(12) H ASN 65 - QG2 ILE 261 far 4 84 5 - 3.3-69.7 H HIS 51 - QG2 ILE 261 far 2 100 3 - 4.1-67.3 H HIS 51 - QG2 ILE 61 far 2 100 3 - 4.3-8.5 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (7.40, 1.99, 39.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.72: * H ASP 62 + HB ILE 61 OK 72 72 100 100 2.7-4.4 4.4=100 H ASP 62 - HB ILE 261 poor 17 72 33 75 4.3-01.0 1574/2.1=20, 3.6/8=17, 885=14, 4.6/1579=14...(12) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.80, 1.99, 39.15 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.85: H ILE 61 + HB ILE 61 OK 80 81 100 100 2.8-3.8 4.0=87, 453/2.1=56, 456/3.0=45, 460/3.0=39...(14) H ILE 61 + HB ILE 261 OK 25 81 38 84 1.9-02.0 454=22, 453/2.1=18, 4.6/325=18, 3.0/8=13...(17) H HIS 51 - HB ILE 261 far 2 77 3 - 2.9-00.4 H HIS 51 - HB ILE 61 far 2 77 3 - 5.2-10.0 H ASN 65 - HB ILE 61 far 0 50 0 - 5.5-8.0 H ASN 65 - HB ILE 261 far 0 50 0 - 6.1-01.9 Violated in 1 structures by 0.00 A. Peak 1580 from c13no.peaks (1.66, 1.99, 39.17 ppm; 4.81 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 54 + HB ILE 261 far 2 78 3 - 4.4-91.1 HG2 LYS 67 + HB ILE 261 far 0 45 0 - 7.5-00.0 HB2 LEU 54 + HB ILE 61 far 0 78 0 - 9.0-19.7 HG2 LYS 67 + HB ILE 61 far 0 45 0 - 9.8-13.0 Violated in 19 structures by 5.94 A. Peak 1581 from c13no.peaks (2.92, 1.49, 27.61 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.98: * HB3 ASP 62 + HG12 ILE 61 OK 98 98 100 100 1.9-4.8 2159/2.1=76, 3.8/1591=59, 466/4.5=47, 2.9/1583=47...(13) HD2 ARG 58 - HG12 ILE 261 far 11 70 15 - 4.2-03.3 HB3 ASP 62 - HG12 ILE 261 far 0 98 0 - 6.1-04.5 HB2 CYS 53 - HG12 ILE 261 far 0 100 0 - 7.5-96.7 HD2 ARG 58 - HG12 ILE 61 far 0 70 0 - 8.9-13.1 HB2 CYS 53 - HG12 ILE 61 far 0 100 0 - 9.2-14.5 Violated in 9 structures by 0.09 A. Peak 1582 from c13no.peaks (3.95, 1.49, 27.61 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.85: * HA ILE 61 + HG12 ILE 61 OK 85 85 100 100 2.6-3.6 4.1=100 HA ILE 61 - HG12 ILE 261 far 8 85 10 - 2.5-05.1 HA2 GLY 49 - HG12 ILE 261 far 0 87 0 - 6.6-05.9 HA2 GLY 49 - HG12 ILE 61 far 0 87 0 - 7.1-11.8 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (4.09, 1.49, 27.61 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.98: HA ASP 62 + HG12 ILE 61 OK 97 100 98 100 3.3-4.7 2.9/1591=73, 2.9/1581=68, 2160/2.1=54, ~2159=45...(14) HA2 GLY 47 + HG12 ILE 61 OK 35 98 45 79 4.1-15.6 2555/4.1=63, 2160/2.1=27, 2633/3.2=22 HA2 GLY 47 - HG12 ILE 261 far 7 98 8 - 5.3-03.7 HA ASP 62 - HG12 ILE 261 far 0 100 0 - 6.2-02.8 Violated in 3 structures by 0.09 A. Peak 1584 from c13no.peaks (4.32, 1.49, 27.61 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.21: HA ASN 65 + HG12 ILE 61 OK 21 60 35 98 4.6-9.0 3.0/2533=67, 4.4/1592=51, 4.4/1585=48, ~1587=46...(9) HA ALA 39 - HG12 ILE 61 far 7 92 8 - 4.9-21.4 HA GLU 40 - HG12 ILE 61 far 2 68 3 - 5.9-20.2 HA ALA 96 - HG12 ILE 61 far 0 95 0 - 6.3-53.1 HA ASN 65 - HG12 ILE 261 far 0 60 0 - 7.2-02.9 HA ALA 39 - HG12 ILE 261 far 0 92 0 - 8.4-11.1 HA ALA 96 - HG12 ILE 261 far 0 95 0 - 9.1-62.4 Violated in 19 structures by 2.70 A. Peak 1585 from c13no.peaks (7.16, 1.49, 27.61 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.86: * HD22 ASN 65 + HG12 ILE 61 OK 86 88 98 100 1.9-5.3 1.7/1592=85, 1060/2.1=81, 1057/1.8=73, 1573/3.2=73...(17) QD PHE 41 - HG12 ILE 61 far 15 100 15 - 4.2-14.5 HD22 ASN 65 - HG12 ILE 261 far 9 88 10 - 3.1-03.6 QD PHE 41 - HG12 ILE 261 far 0 100 0 - 7.2-81.5 Violated in 3 structures by 0.13 A. Peak 1586 from c13no.peaks (8.80, 1.49, 27.61 ppm; 3.93 A): 3 out of 6 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-4.4 460=65, 456/1.8=61, 454/3.0=49, 453/3.2=47...(15) H ASN 65 + HG12 ILE 61 OK 31 70 48 93 2.8-7.0 2.9/1584=45, 3.9/2533=39, 422/1591=32, 417/1585=29...(9) H ILE 61 + HG12 ILE 261 OK 23 100 30 75 2.9-04.1 460=18, 453/3.2=15, 456/1.8=15, 1579/2.9=15...(14) H HIS 51 - HG12 ILE 261 far 2 98 3 - 4.6-02.6 H HIS 51 - HG12 ILE 61 far 0 98 0 - 5.8-9.4 H ASN 65 - HG12 ILE 261 far 0 70 0 - 6.3-03.1 Violated in 9 structures by 0.12 A. Peak 1587 from c13no.peaks (2.89, 1.33, 27.56 ppm; 4.84 A): 1 out of 9 assignments used, quality = 0.83: * HB3 ASN 65 + HG13 ILE 61 OK 83 98 85 100 2.9-7.3 2533/1.8=85, 1568/3.2=69, 3.5/1593=61, 1523/883=55...(20) HB3 ASN 65 - HG13 ILE 261 far 15 98 15 - 3.9-03.5 HB2 ASN 38 - HG13 ILE 61 far 10 99 10 - 4.3-21.8 HA LEU 66 - HG13 ILE 261 far 2 67 3 - 4.5-99.8 HA LEU 66 - HG13 ILE 61 far 0 67 0 - 6.8-10.5 HB3 TYR 101 - HG2 ARG 94 far 0 98 0 - 7.5-26.6 HB2 ASN 38 - HG2 ARG 294 far 0 99 0 - 7.7-66.6 HB2 ASN 38 - HG2 ARG 94 far 0 99 0 - 8.0-60.9 HB3 ASN 65 - HG2 ARG 94 far 0 97 0 - 8.6-45.1 Violated in 9 structures by 0.58 A. Peak 1589 from c13no.peaks (7.17, 1.33, 27.56 ppm; 5.29 A): 1 out of 7 assignments used, quality = 0.67: * HD22 ASN 65 + HG13 ILE 61 OK 67 67 100 100 2.0-5.4 1.7/1593=91, 1585/1.8=85, ~1051=75, ~2164=73...(14) QD PHE 41 - HG13 ILE 61 far 7 94 8 - 4.6-14.8 HD22 ASN 65 - HG13 ILE 261 far 7 67 10 - 3.0-05.2 QD PHE 41 - HG13 ILE 261 far 0 94 0 - 8.2-80.8 H ARG 71 - HG2 ARG 94 far 0 61 0 - 8.9-37.8 HD22 ASN 65 - HG2 ARG 294 far 0 66 0 - 9.5-71.9 H ARG 71 - HG13 ILE 261 far 0 61 0 - 9.9-99.7 Violated in 2 structures by 0.08 A. Peak 1590 from c13no.peaks (8.81, 1.33, 27.56 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.91: * H ILE 61 + HG13 ILE 61 OK 88 89 100 99 1.7-4.7 4.5=66, 1586/1.8=42, 1579/3.0=40, 453/3.2=37...(14) H ILE 61 + HG13 ILE 261 OK 24 89 38 72 1.9-04.2 456=15, 1579/2.9=13, 453/3.2=12, 460/1.8=11...(15) H HIS 51 - HG13 ILE 261 far 2 77 3 - 4.9-02.6 H HIS 51 - HG13 ILE 61 far 0 77 0 - 5.9-10.3 Violated in 3 structures by 0.03 A. Peak 1591 from c13no.peaks (7.40, 1.49, 27.61 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.94: * H ASP 62 + HG12 ILE 61 OK 94 94 100 100 1.7-4.0 884=63, 1594/1.8=61, 2163/2.1=51, 1574/3.2=50...(22) H ASP 62 - HG12 ILE 261 far 5 94 5 - 4.8-03.1 Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (8.71, 1.49, 27.61 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.86: * HD21 ASN 65 + HG12 ILE 61 OK 86 90 95 100 2.0-4.7 2164/2.1=82, 1593/1.8=75, 1.7/1585=74, ~2158=62...(16) HD21 ASN 65 - HG12 ILE 261 far 9 90 10 - 3.6-05.3 H ARG 52 - HG12 ILE 261 far 0 65 0 - 6.7-98.6 H ARG 52 - HG12 ILE 61 far 0 65 0 - 6.7-12.1 H CYS 53 - HG12 ILE 261 far 0 100 0 - 7.7-98.0 H CYS 53 - HG12 ILE 61 far 0 100 0 - 8.7-13.0 Violated in 2 structures by 0.25 A. Peak 1593 from c13no.peaks (8.71, 1.33, 27.56 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.75: * HD21 ASN 65 + HG13 ILE 61 OK 75 79 95 100 1.9-4.9 2164/2.1=82, 1592/1.8=82, 1.7/1589=68, ~2158=65...(14) HD21 ASN 65 - HG13 ILE 261 far 8 79 10 - 4.1-06.4 H CYS 53 - HG13 ILE 261 far 5 100 5 - 6.1-98.0 HD21 ASN 65 - HG2 ARG 294 far 0 79 0 - 8.5-71.0 H CYS 53 - HG13 ILE 61 far 0 100 0 - 9.9-13.0 Violated in 3 structures by 0.25 A. Peak 1594 from c13no.peaks (7.40, 1.33, 27.56 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: * H ASP 62 + HG13 ILE 61 OK 93 93 100 100 2.4-4.8 1591/1.8=92, 883=74, 2163/2.1=66, 1574/3.2=62...(21) H ASP 62 - HG13 ILE 261 far 9 93 10 - 4.2-03.8 Violated in 1 structures by 0.00 A. Peak 1595 from c13no.peaks (7.98, 1.40, 27.77 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 1596 from c13no.peaks (7.98, 1.17, 27.78 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 1597 from c13no.peaks (4.42, 2.10, 31.07 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.73: * HA ARG 71 + HB2 ARG 71 OK 73 73 100 100 2.3-3.0 3.0=100 HA ARG 71 - HB2 ARG 271 far 5 73 8 - 4.8-14.7 HA ASP 74 - HB2 ARG 71 far 1 47 3 - 5.0-11.1 HB3 SER 100 - HB2 ARG 71 far 0 65 0 - 6.0-50.3 HB3 SER 100 - HB2 ARG 271 far 0 65 0 - 8.4-74.2 HA ASP 74 - HB2 ARG 271 far 0 47 0 - 9.4-06.8 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (7.20, 2.10, 31.07 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.73: * H ARG 71 + HB2 ARG 71 OK 73 73 100 100 2.4-4.1 3.8=100 H ARG 71 - HB2 ARG 271 far 2 73 3 - 5.4-13.2 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (2.10, 2.10, 31.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * HB2 ARG 71 + HB2 ARG 71 OK 66 66 - 100 Peak 1600 from c13no.peaks (1.85, 2.10, 31.07 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.90: * HG3 ARG 71 + HB2 ARG 71 OK 73 73 100 99 2.4-3.0 3.0=95, 2.8/452=36, 1603/3.8=24, ~1601=19...(9) HB3 ARG 71 + HB2 ARG 71 OK 65 65 100 100 1.8-1.8 1.8=100 HG3 ARG 71 - HB2 ARG 271 far 4 73 5 - 3.5-14.7 HB3 ARG 71 - HB2 ARG 271 far 0 65 0 - 4.6-15.4 HB3 ARG 94 - HB2 ARG 71 far 0 60 0 - 5.0-36.4 HB3 LEU 66 - HB2 ARG 71 far 0 62 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1601 from c13no.peaks (4.42, 1.70, 27.93 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.70: * HA ARG 71 + HG2 ARG 71 OK 70 71 100 100 2.5-3.8 3.9=96, 3.0/642=57, ~1603=36, ~452=27...(11) HA ARG 71 - HG2 ARG 271 far 2 71 3 - 4.9-14.0 HA ASP 74 - HG2 ARG 71 far 1 46 3 - 5.2-12.8 HB3 SER 100 - HG2 ARG 71 far 0 62 0 - 6.2-51.0 HB3 SER 100 - HG2 ARG 271 far 0 62 0 - 7.3-73.6 Violated in 0 structures by 0.00 A. Peak 1602 from c13no.peaks (7.20, 1.70, 27.93 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.71: * H ARG 71 + HG2 ARG 71 OK 71 71 100 100 2.0-4.1 642=96, 1603/1.8=78, 3.0/1601=66, 647/2.8=59...(12) H ARG 71 - HG2 ARG 271 far 0 71 0 - 6.2-13.9 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (7.20, 1.85, 27.79 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 71 + HG3 ARG 71 OK 97 97 100 100 1.9-3.2 642/1.8=83, 4.9=59, 647/2.8=58, ~1601=42...(14) H ARG 71 - HG3 ARG 271 far 2 97 3 - 5.2-12.3 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (1.70, 1.70, 27.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HG2 ARG 71 + HG2 ARG 71 OK 65 65 - 100 Peak 1605 from c13no.peaks (1.70, 2.10, 31.07 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.67: * HG2 ARG 71 + HB2 ARG 71 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 ARG 71 - HB2 ARG 271 far 0 67 0 - 5.2-16.2 HD3 LYS 76 - HB2 ARG 71 far 0 66 0 - 5.3-11.9 HG3 LYS 76 - HB2 ARG 71 far 0 51 0 - 5.5-11.6 HG3 ARG 94 - HB2 ARG 71 far 0 65 0 - 5.5-38.0 HD3 LYS 67 - HB2 ARG 71 far 0 73 0 - 6.2-11.3 HD3 LYS 77 - HB2 ARG 71 far 0 63 0 - 7.2-15.7 HG3 LYS 76 - HB2 ARG 271 far 0 51 0 - 8.9-05.7 Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (1.68, 3.24, 44.13 ppm; 3.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 1607 from c13no.peaks (7.22, 3.24, 44.13 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 1608 from c13no.peaks (9.30, 1.75, 27.95 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.91: * H LEU 54 + HG LEU 54 OK 91 92 100 99 1.7-4.4 393/2.9=62, 5.2=50, 3.0/755=48, ~1354=40...(10) H GLY 47 - HG LEU 254 far 0 91 0 - 7.1-92.0 Violated in 6 structures by 0.02 A. Peak 1610 from c13no.peaks (0.95, 3.07, 40.32 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.45: * QD1 LEU 50 + HB3 PHE 41 OK 45 63 73 99 1.8-17.6 2.1/1611=71, 125/2.4=66, 279/1616=38, ~2507=37...(7) QD1 LEU 50 - HB3 PHE 241 poor 17 63 28 - 1.8-72.1 QD1 ILE 61 - HB3 PHE 41 far 2 71 3 - 1.9-13.9 QD1 ILE 61 - HB3 PHE 241 far 0 71 0 - 7.2-71.8 HB2 ARG 58 - HB3 PHE 41 far 0 71 0 - 9.9-19.0 HG LEU 66 - HB3 PHE 241 far 0 65 0 - 10.0-97.3 Violated in 10 structures by 2.59 A. Peak 1611 from c13no.peaks (0.80, 3.07, 40.32 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.59: * QD2 LEU 50 + HB3 PHE 41 OK 59 77 78 100 1.9-20.0 2.1/1610=76, 2384=73, 2507/2.4=56, ~125=46...(7) QD2 LEU 50 - HB3 PHE 241 poor 17 77 23 - 1.9-70.7 Violated in 5 structures by 2.55 A. Peak 1612 from c13no.peaks (4.27, 3.07, 40.32 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.45: HA GLU 40 + HB3 PHE 41 OK 45 46 100 98 3.9-5.2 931/930=73, 3.0/1618=60, 5.6=42, 119/2.4=25...(9) HA PRO 43 - HB3 PHE 41 far 2 78 3 - 5.3-7.0 HA VAL 102 - HB3 PHE 241 far 2 62 3 - 5.5-41.9 HA GLU 40 - HB3 PHE 241 far 1 46 3 - 3.7-07.0 HA PRO 43 - HB3 PHE 241 far 0 78 0 - 8.6-02.5 Violated in 18 structures by 0.49 A. Peak 1613 from c13no.peaks (4.62, 3.07, 40.32 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 44 + HB3 PHE 241 far 0 69 0 - 6.6-02.3 HA ASP 44 + HB3 PHE 41 far 0 69 0 - 8.5-11.1 Violated in 20 structures by 5.08 A. Peak 1614 from c13no.peaks (7.04, 3.07, 40.32 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 59 + HB3 PHE 241 far 2 76 3 - 5.3-81.5 QD TYR 59 + HB3 PHE 41 far 0 76 0 - 6.0-16.9 Violated in 20 structures by 4.04 A. Peak 1615 from c13no.peaks (7.16, 3.07, 40.32 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.78: * QD PHE 41 + HB3 PHE 41 OK 78 78 100 100 2.3-2.8 2.4=100 QD PHE 41 - HB3 PHE 241 far 0 78 0 - 5.6-83.0 HD22 ASN 65 - HB3 PHE 41 far 0 65 0 - 8.6-18.9 Violated in 0 structures by 0.00 A. Peak 1616 from c13no.peaks (7.28, 3.07, 40.32 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.62: * QE PHE 41 + HB3 PHE 41 OK 62 68 100 91 4.4-4.5 128=71, 279/1610=26, 6.5/930=19, 6.7/500=17...(7) H LEU 50 - HB3 PHE 41 far 13 77 18 - 3.8-19.5 H LEU 50 - HB3 PHE 241 far 6 77 8 - 2.9-04.8 HZ PHE 41 - HB3 PHE 41 far 0 72 0 - 5.8-5.8 QE PHE 41 - HB3 PHE 241 far 0 68 0 - 7.4-80.8 HZ PHE 41 - HB3 PHE 241 far 0 72 0 - 9.1-01.7 Violated in 20 structures by 0.59 A. Peak 1617 from c13no.peaks (8.10, 3.07, 40.32 ppm; 3.04 A): 2 out of 7 assignments used, quality = 0.90: * H PHE 41 + HB3 PHE 41 OK 77 78 100 98 2.8-3.5 930=89, 935/2.4=32, 931/1612=31, 4.6/500=20...(10) H ASP 42 + HB3 PHE 41 OK 56 62 100 90 2.8-4.3 496/3.0=42, 500=41, 505/2.4=28, 4.6/930=23...(10) H PHE 41 - HB3 PHE 241 far 2 78 3 - 4.4-08.6 H GLY 48 - HB3 PHE 241 far 0 62 0 - 5.0-05.6 H ASP 42 - HB3 PHE 241 far 0 62 0 - 5.2-07.6 H GLY 48 - HB3 PHE 41 far 0 62 0 - 6.0-16.9 H MET 98 - HB3 PHE 41 far 0 50 0 - 6.8-55.7 Violated in 13 structures by 0.04 A. Peak 1618 from c13no.peaks (8.21, 3.07, 40.32 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.69: H GLU 40 + HB3 PHE 41 OK 69 73 98 97 3.3-5.2 3.0/1612=64, 4.6/930=50, 1533/6.2=30, 277/6.2=30...(10) H TYR 101 - HB3 PHE 241 far 2 78 3 - 5.5-46.0 H GLU 40 - HB3 PHE 241 far 2 73 3 - 4.6-09.7 H TYR 101 - HB3 PHE 41 far 0 78 0 - 7.8-65.3 Violated in 12 structures by 0.22 A. Peak 1638 from c13no.peaks (8.38, 1.86, 41.90 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.99: * H ALA 55 + HB3 LEU 54 OK 99 99 100 100 2.6-3.6 4.3=98, 799/2.9=61, 803/3.1=56, 798/4.0=54...(14) HE1 HIS 69 - HB3 LEU 54 far 3 63 5 - 3.7-16.0 HE1 HIS 69 - HB3 LEU 66 far 0 55 0 - 6.7-10.9 H ALA 55 - HB3 LEU 66 far 0 92 0 - 7.3-10.5 HE1 HIS 69 - HB3 LEU 266 far 0 55 0 - 7.8-05.9 Violated in 0 structures by 0.00 A. Peak 1639 from c13no.peaks (9.29, 1.86, 41.90 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.92: * H LEU 54 + HB3 LEU 54 OK 92 92 100 100 2.0-3.6 4.0=100 H GLY 47 - HB3 LEU 254 far 2 91 3 - 4.9-91.5 H LEU 54 - HB3 LEU 66 far 0 83 0 - 6.4-9.5 H GLY 47 - HB3 LEU 266 far 0 82 0 - 9.9-97.6 Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (9.30, 1.67, 41.96 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.95: * H LEU 54 + HB2 LEU 54 OK 95 95 100 100 2.3-3.6 4.0=100 H GLY 47 - HB2 LEU 254 far 2 94 3 - 4.8-91.8 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (8.01, 1.86, 41.87 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.61: * H LYS 67 + HB3 LEU 66 OK 61 61 100 100 2.0-3.0 4.2=100 H ALA 96 - HB3 LEU 54 far 2 96 3 - 5.0-38.8 H ARG 94 - HB3 LEU 254 far 2 74 3 - 5.7-82.2 H ALA 96 - HB3 LEU 254 far 0 96 0 - 6.9-75.3 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (7.26, 1.86, 41.87 ppm; 4.10 A): 1 out of 7 assignments used, quality = 0.84: * H LEU 66 + HB3 LEU 66 OK 84 84 100 100 2.2-3.4 4.1=100 H ARG 58 - HB3 LEU 54 far 2 98 3 - 5.0-7.9 H LEU 50 - HB3 LEU 66 far 0 56 0 - 7.4-12.0 H ARG 58 - HB3 LEU 66 far 0 98 0 - 7.8-9.7 H LEU 66 - HB3 LEU 54 far 0 85 0 - 8.7-13.8 H LEU 66 - HB3 LEU 266 far 0 84 0 - 8.9-03.3 H LEU 50 - HB3 LEU 54 far 0 57 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (3.81, 1.86, 41.87 ppm; 4.08 A): 3 out of 16 assignments used, quality = 1.00: * HA SER 63 + HB3 LEU 66 OK 98 98 100 100 2.0-3.8 1965=100, 1966/1.8=71, 1967/3.0=59, 1975/712=49...(12) HA LYS 67 + HB3 LEU 66 OK 85 86 100 99 3.7-4.5 ~567=40, 3.0/562=35, 6.0=31, ~1540=27...(19) HB3 SER 63 + HB3 LEU 66 OK 50 67 78 96 4.1-6.1 3.0/1965=66, ~1966=37, ~1967=27, ~2383=23...(12) HA PHE 70 - HB3 LEU 66 far 2 96 3 - 5.1-9.2 HA3 GLY 48 - HB3 LEU 66 far 0 76 0 - 6.6-16.5 HA THR 68 - HB3 LEU 66 far 0 98 0 - 7.1-7.5 HA PHE 70 - HB3 LEU 54 far 0 97 0 - 7.5-14.0 HA3 GLY 99 - HB3 LEU 54 far 0 96 0 - 7.9-49.9 HD2 PRO 46 - HB3 LEU 54 far 0 57 0 - 8.1-23.6 HA3 GLY 48 - HB3 LEU 254 far 0 77 0 - 9.0-89.5 HA LYS 67 - HB3 LEU 54 far 0 87 0 - 9.1-12.4 HB3 SER 63 - HB3 LEU 266 far 0 67 0 - 9.3-01.4 HA SER 63 - HB3 LEU 54 far 0 98 0 - 9.4-13.9 HA SER 63 - HB3 LEU 266 far 0 98 0 - 9.4-01.9 HD2 PRO 46 - HB3 LEU 266 far 0 56 0 - 9.6-00.1 HD2 PRO 46 - HB3 LEU 254 far 0 57 0 - 9.9-95.3 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (3.79, 2.85, 58.03 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.99: HA LYS 67 + HA LEU 66 OK 96 97 100 100 4.7-4.9 5.4=66, ~564=41, ~714=41, ~567=38...(17) HA SER 63 + HA LEU 66 OK 86 86 100 100 4.6-5.5 1965/3.0=71, 1966/3.0=63, 1975/3.0=63, 1967/3.7=57...(12) HA PHE 70 - HA LEU 66 far 7 92 8 - 5.9-8.3 HA THR 68 - HA LEU 66 far 6 82 8 - 5.9-6.7 HB3 SER 63 - HA LEU 66 far 0 94 0 - 6.2-8.1 HA THR 68 - HA LEU 266 far 0 82 0 - 8.4-06.4 HD2 PRO 46 - HA LEU 266 far 0 90 0 - 9.8-99.0 HD2 PRO 46 - HA LEU 66 far 0 90 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 1646 from c13no.peaks (3.81, 1.02, 41.87 ppm; 4.48 A): 3 out of 10 assignments used, quality = 1.00: * HA SER 63 + HB2 LEU 66 OK 97 97 100 100 1.7-3.9 1966=100, 1965/1.8=93, 1967/3.0=69, 2383/3.1=55...(12) HA LYS 67 + HB2 LEU 66 OK 85 85 100 100 4.5-5.6 3.0/567=69, 6.0=41, ~1540=34, ~1903=34...(19) HB3 SER 63 + HB2 LEU 66 OK 41 66 63 99 3.3-6.8 3.0/1966=66, ~1965=51, ~1967=34, ~2383=29...(15) HA PHE 70 - HB2 LEU 66 far 2 96 3 - 5.4-10.1 HA3 GLY 48 - HB2 LEU 66 far 2 75 3 - 5.5-15.4 HA THR 68 - HB2 LEU 66 far 0 98 0 - 7.1-8.3 HD2 PRO 46 - HB2 LEU 266 far 0 56 0 - 8.2-00.0 HB3 SER 63 - HB2 LEU 266 far 0 66 0 - 8.6-02.7 HD2 PRO 46 - HB2 LEU 66 far 0 56 0 - 9.0-15.1 HA SER 63 - HB2 LEU 266 far 0 97 0 - 9.1-03.3 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (3.81, 0.94, 26.69 ppm; 3.99 A): 2 out of 8 assignments used, quality = 1.00: * HA SER 63 + HG LEU 66 OK 100 100 100 100 3.3-4.8 1967=85, 1965/3.0=63, 1966/3.0=54, 2383/2.1=51...(12) HA LYS 67 + HG LEU 66 OK 35 90 40 99 4.1-6.5 3.0/1903=54, ~570=32, ~1525=29, ~567=26...(19) HB3 SER 63 - HG LEU 66 far 4 70 5 - 5.0-7.5 HA3 GLY 48 - HG LEU 66 far 0 80 0 - 6.1-15.2 HA PHE 70 - HG LEU 66 far 0 99 0 - 7.3-9.5 HA THR 68 - HG LEU 66 far 0 100 0 - 8.1-9.3 HD2 PRO 46 - HG LEU 266 far 0 59 0 - 8.2-98.4 HD2 PRO 46 - HG LEU 66 far 0 59 0 - 8.9-15.8 Violated in 15 structures by 0.28 A. Peak 1648 from c13no.peaks (3.81, 0.28, 24.36 ppm; 4.72 A): 4 out of 10 assignments used, quality = 1.00: * HA SER 63 + QD1 LEU 66 OK 100 100 100 100 4.2-5.4 2383=92, 1967/2.1=86, 1965/3.1=80, 1966/3.1=71...(13) HA PHE 70 + QD1 LEU 66 OK 92 99 95 98 4.1-6.2 3.7/256=60, 1514/1910=59, 2454/182=47, 5.6/141=44...(8) HA LYS 67 + QD1 LEU 66 OK 90 90 100 100 2.9-5.6 3.0/1525=59, 5.4/1163=51, ~1540=47, ~1903=47...(22) HA THR 68 + QD1 LEU 66 OK 34 100 35 97 5.9-6.9 3.6/1910=70, 5.8/1525=34, 7.5/1163=25, 857/7.5=24...(12) HB3 SER 63 - QD1 LEU 66 far 9 71 13 - 4.8-7.6 HA3 GLY 48 - QD1 LEU 66 far 0 81 0 - 6.7-14.2 HD2 PRO 46 - QD1 LEU 66 far 0 60 0 - 7.7-14.0 HD2 PRO 46 - QD1 LEU 266 far 0 60 0 - 7.7-64.1 HA THR 68 - QD1 LEU 266 far 0 100 0 - 8.0-71.1 HA3 GLY 99 - QD1 LEU 66 far 0 99 0 - 9.5-39.4 Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (7.26, 0.28, 24.36 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.98: * H LEU 66 + QD1 LEU 66 OK 89 89 100 100 3.3-4.2 722=85, 3.0/1163=77, 719/2.1=76, 712/3.1=70...(16) H ARG 58 + QD1 LEU 66 OK 85 100 98 87 4.2-5.7 661/2239=43, 663/1907=43, 757/764=40, 659/2235=26 H LEU 50 - QD1 LEU 66 far 0 60 0 - 7.5-9.8 H LEU 66 - QD1 LEU 266 far 0 89 0 - 7.8-69.5 Violated in 0 structures by 0.00 A. Peak 1650 from c13no.peaks (7.26, 1.02, 41.87 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.84: * H LEU 66 + HB2 LEU 66 OK 84 84 100 100 2.0-2.9 4.1=100 H ARG 58 - HB2 LEU 66 far 0 98 0 - 6.9-9.8 H LEU 50 - HB2 LEU 66 far 0 56 0 - 7.0-11.4 H LEU 66 - HB2 LEU 266 far 0 84 0 - 9.3-03.3 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (8.01, 1.02, 41.87 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.61: * H LYS 67 + HB2 LEU 66 OK 61 61 100 100 2.5-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.26, 2.85, 58.03 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.82: * H LEU 66 + HA LEU 66 OK 82 82 100 100 2.8-2.9 3.0=100 H ARG 58 - HA LEU 66 far 0 97 0 - 6.6-9.0 H LEU 66 - HA LEU 266 far 0 82 0 - 7.7-03.2 H LEU 50 - HA LEU 66 far 0 54 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 1653 from c13no.peaks (7.60, 2.85, 58.03 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.85: * H HIS 69 + HA LEU 66 OK 85 86 100 100 2.7-3.9 490=74, 1910/1163=67, 2.9/2178=64, 4.0/2176=59...(12) H HIS 69 - HA LEU 266 far 0 86 0 - 7.2-04.1 Violated in 0 structures by 0.00 A. Peak 1654 from c13no.peaks (7.99, 2.85, 58.03 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.95: * H LYS 67 + HA LEU 66 OK 95 95 100 100 3.4-3.6 3.6=100 H LYS 67 - HA LEU 266 far 0 95 0 - 9.5-04.7 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (1.87, 1.02, 41.87 ppm; 3.79 A): 1 out of 9 assignments used, quality = 0.94: * HB3 LEU 66 + HB2 LEU 66 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 LYS 67 - HB2 LEU 66 far 6 78 8 - 5.0-7.3 HB3 LYS 76 - HB2 LEU 66 far 0 66 0 - 6.1-17.4 HB2 GLU 40 - HB2 LEU 66 far 0 73 0 - 7.1-23.4 HB3 ARG 71 - HB2 LEU 66 far 0 92 0 - 7.8-12.4 HB3 HIS 75 - HB2 LEU 66 far 0 88 0 - 8.6-13.9 HB3 GLU 85 - HB2 LEU 266 far 0 58 0 - 9.7-83.6 HB3 LEU 54 - HB2 LEU 66 far 0 84 0 - 9.8-11.8 HB2 GLU 40 - HB2 LEU 266 far 0 73 0 - 9.9-01.3 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (3.71, 1.60, 41.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.85: * HA LYS 76 + HB3 LEU 79 OK 85 88 100 96 1.9-5.1 2578/1.8=69, 2188/3.1=64, 589/4.0=51, 6.6/773=9...(6) HA LYS 76 - HB3 LEU 279 far 0 88 0 - 7.0-03.7 Violated in 7 structures by 0.12 A. Peak 1657 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.75: HA LYS 76 + HB2 LEU 79 OK 75 76 100 99 3.3-5.8 1656/1.8=86, 2188/3.1=73, 589/4.0=60, ~2203=10 HA LYS 76 - HB2 LEU 279 far 0 76 0 - 6.7-04.6 Violated in 8 structures by 0.11 A. Peak 1658 from c13no.peaks (7.61, 1.60, 41.44 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.97: * H LYS 80 + HB3 LEU 79 OK 97 97 100 100 2.8-4.0 4.2=100 H LYS 76 - HB3 LEU 79 poor 15 60 25 - 4.5-7.9 H LYS 80 - HB3 LEU 279 far 0 97 0 - 5.9-02.6 H LYS 76 - HB3 LEU 279 far 0 60 0 - 8.2-04.0 H HIS 69 - HB3 LEU 279 far 0 70 0 - 8.6-94.7 H HIS 69 - HB3 LEU 79 far 0 70 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.85, 1.60, 41.44 ppm; 3.96 A): 3 out of 8 assignments used, quality = 0.95: * H LEU 79 + HB3 LEU 79 OK 88 88 100 100 2.1-3.5 4.0=97, 1919/3.0=60, 586/3.1=49, 587/3.1=47...(15) H SER 83 + HB3 LEU 79 OK 41 100 53 78 4.0-6.6 671=28, 2169/3.0=23, 1661/1.8=20, 1288/4.2=14...(9) H LEU 82 + HB3 LEU 79 OK 32 68 60 78 4.4-6.0 1497/3.0=36, 534=21, 7.0/544=15, 1661/1.8=14...(8) H SER 83 - HB3 LEU 279 far 2 100 3 - 5.4-03.1 H LEU 79 - HB3 LEU 279 far 2 88 3 - 5.2-04.8 H LEU 82 - HB3 LEU 279 far 0 68 0 - 7.3-04.2 H SER 72 - HB3 LEU 79 far 0 70 0 - 7.8-12.7 H ALA 39 - HB3 LEU 79 far 0 98 0 - 8.5-39.5 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.61, 1.45, 41.44 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.96: * H LYS 80 + HB2 LEU 79 OK 96 96 100 100 2.9-4.3 4.2=100 H LYS 76 - HB2 LEU 79 far 0 58 0 - 6.1-8.4 H LYS 80 - HB2 LEU 279 far 0 96 0 - 6.3-02.1 H HIS 69 - HB2 LEU 279 far 0 68 0 - 7.2-95.9 H LYS 76 - HB2 LEU 279 far 0 58 0 - 7.9-04.2 Violated in 4 structures by 0.01 A. Peak 1661 from c13no.peaks (7.85, 1.45, 41.44 ppm; 3.92 A): 3 out of 9 assignments used, quality = 0.94: * H LEU 79 + HB2 LEU 79 OK 86 86 100 100 2.6-3.6 4.0=94, 579/1.8=75, 1919/3.0=59, 586/3.1=48...(15) H SER 83 + HB2 LEU 79 OK 40 99 65 62 3.9-7.0 671/1.8=24, 2169/3.0=22, 1288/4.2=14, 670/5.8=12...(6) H LEU 82 + HB2 LEU 79 OK 30 66 78 58 4.5-5.8 1497/3.0=35, 534/1.8=16, 2201/3.1=12, 538/5.8=8 H LEU 79 - HB2 LEU 279 far 0 86 0 - 5.9-04.3 H SER 83 - HB2 LEU 279 far 0 99 0 - 6.3-02.6 H LEU 82 - HB2 LEU 279 far 0 66 0 - 7.8-03.7 H SER 72 - HB2 LEU 79 far 0 68 0 - 8.7-14.2 H ALA 39 - HB2 LEU 79 far 0 96 0 - 9.2-39.1 H SER 72 - HB2 LEU 279 far 0 68 0 - 9.5-02.6 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (7.30, 1.22, 42.51 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.98: * H LEU 50 + HB2 LEU 50 OK 98 98 100 100 2.6-4.1 3.7=100 QE PHE 41 - HB2 LEU 50 far 5 100 5 - 3.5-19.3 H LEU 50 - HB2 LEU 250 far 5 98 5 - 4.6-04.0 HZ PHE 41 - HB2 LEU 50 far 2 99 3 - 4.2-22.0 QE PHE 41 - HB2 LEU 250 far 0 100 0 - 5.5-76.9 HZ PHE 41 - HB2 LEU 250 far 0 99 0 - 7.8-97.3 Violated in 5 structures by 0.01 A. Peak 1664 from c13no.peaks (8.80, 1.22, 42.51 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.98: * H HIS 51 + HB2 LEU 50 OK 98 98 100 100 1.9-3.9 4.4=100 H ILE 61 - HB2 LEU 50 far 15 99 15 - 5.2-12.0 H ILE 61 - HB2 LEU 250 far 2 99 3 - 5.0-04.6 H HIS 51 - HB2 LEU 250 far 2 98 3 - 3.7-05.0 H ASN 65 - HB2 LEU 50 far 0 69 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 1665 from c13no.peaks (7.30, 1.31, 42.51 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.98: * H LEU 50 + HB3 LEU 50 OK 98 98 100 100 2.3-3.8 3.7=100 QE PHE 41 - HB3 LEU 50 far 7 100 8 - 3.3-18.5 HZ PHE 41 - HB3 LEU 50 far 5 100 5 - 4.8-21.1 H LEU 50 - HB3 LEU 250 far 2 98 3 - 5.3-04.8 QE PHE 41 - HB3 LEU 250 far 0 100 0 - 6.0-77.7 HZ PHE 41 - HB3 LEU 250 far 0 100 0 - 8.2-98.2 Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (8.80, 1.31, 42.51 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.98: H HIS 51 + HB3 LEU 50 OK 98 98 100 100 1.8-4.4 4.4=100 H ILE 61 - HB3 LEU 50 poor 13 100 38 36 4.1-10.6 3.0/1150=12, ~10=9, 462/3.1=6, 4.6/883=5...(7) H ILE 61 - HB3 LEU 250 far 2 100 3 - 5.6-05.4 H HIS 51 - HB3 LEU 250 far 2 98 3 - 3.8-03.9 H ASN 65 - HB3 LEU 50 far 0 70 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.52, 0.88, 42.81 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.94: * H LEU 45 + HB2 LEU 45 OK 94 94 100 100 2.1-3.6 3.9=100 H LEU 45 - HB2 LEU 245 far 0 94 0 - 6.5-04.3 Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.52, 1.24, 42.81 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.90: * H LEU 45 + HB3 LEU 45 OK 90 90 100 100 2.2-3.6 3.9=92, 785/3.0=49, 783/3.1=46, 1579/3.1=42...(13) H LEU 45 - HB3 LEU 245 far 0 90 0 - 6.7-03.8 H LEU 45 - HB2 LEU 50 far 0 53 0 - 7.8-16.8 H LEU 45 - HB2 LEU 250 far 0 53 0 - 8.4-01.6 Violated in 0 structures by 0.00 A. Peak 1669 from c13no.peaks (7.93, 1.24, 42.81 ppm; 4.87 A): 2 out of 7 assignments used, quality = 0.66: * H GLY 49 + HB3 LEU 45 OK 57 71 80 100 1.9-11.6 1670/1.8=68, 3.0/2096=62, 3.0/2097=62, 865=46...(11) H GLY 49 + HB2 LEU 50 OK 21 39 58 95 5.0-6.9 598/3.7=67, 872/2.9=44, 7.0=34, 7.6/431=25...(7) H GLY 49 - HB3 LEU 245 poor 14 71 20 - 2.8-05.6 H GLY 49 - HB2 LEU 250 far 2 39 5 - 4.4-02.9 H THR 64 - HB2 LEU 50 far 0 34 0 - 7.3-12.0 H PHE 70 - HB2 LEU 50 far 0 42 0 - 8.5-15.9 H THR 64 - HB3 LEU 245 far 0 64 0 - 9.6-02.6 Violated in 4 structures by 0.24 A. Peak 1670 from c13no.peaks (7.93, 0.88, 42.81 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.54: * H GLY 49 + HB2 LEU 45 OK 54 67 80 100 1.9-11.9 1669/1.8=66, ~2096=61, ~2097=61, 867=54...(13) H GLY 49 - HB2 LEU 245 poor 13 67 20 - 2.7-06.2 H THR 64 - HB2 LEU 245 far 0 59 0 - 9.0-01.3 H ALA 57 - HB2 LEU 45 far 0 59 0 - 9.8-22.3 Violated in 4 structures by 0.97 A. Peak 1671 from c13no.peaks (8.26, 1.68, 42.51 ppm; 3.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 1672 from c13no.peaks (8.26, 1.60, 42.51 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 1673 from c13no.peaks (8.02, 1.60, 42.51 ppm; 3.72 A): 0 out of 3 assignments used, quality = 0.00: H ARG 94 + HB2 LEU 82 far 0 79 0 - 6.1-28.5 H ALA 96 + HB2 LEU 282 far 0 95 0 - 7.3-78.6 H ARG 94 + HB2 LEU 282 far 0 79 0 - 7.9-84.1 Violated in 20 structures by 13.57 A. Peak 1674 from c13no.peaks (8.02, 1.68, 42.51 ppm; 3.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 1675 from c13no.peaks (8.46, 1.60, 42.51 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: H GLU 90 + HB2 LEU 282 far 0 93 0 - 7.8-91.0 H GLU 90 + HB2 LEU 82 far 0 93 0 - 8.3-22.4 Violated in 20 structures by 10.37 A. Peak 1676 from c13no.peaks (4.32, 1.62, 42.90 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 96 + HB2 LEU 282 far 0 33 0 - 7.3-77.7 HA ALA 39 + HB2 LEU 282 far 0 30 0 - 9.9-92.3 Violated in 20 structures by 86.71 A. Peak 1677 from c13no.peaks (4.32, 1.78, 42.90 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 96 + HB3 LEU 282 far 0 48 0 - 6.6-77.6 HA ASN 65 + HB3 LEU 282 far 0 28 0 - 8.3-91.6 Violated in 20 structures by 82.81 A. Peak 1678 from c13no.peaks (3.87, 1.62, 42.90 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.37: * HA LEU 79 + HB2 LEU 82 OK 37 37 100 100 3.7-6.0 1679/1.8=79, 2175/1683=75, 2174/3.0=71, 2519/3.9=56...(8) HB3 SER 88 - HB2 LEU 282 far 1 30 3 - 6.0-94.1 HA THR 64 - HB2 LEU 282 far 0 35 0 - 6.8-93.8 HB3 SER 88 - HB2 LEU 82 far 0 30 0 - 7.5-20.0 HA LEU 79 - HB2 LEU 282 far 0 37 0 - 8.7-08.1 HA THR 64 - HB2 LEU 82 far 0 35 0 - 9.3-25.7 Violated in 18 structures by 0.69 A. Peak 1679 from c13no.peaks (3.87, 1.78, 42.90 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.51: * HA LEU 79 + HB3 LEU 82 OK 51 53 98 99 2.3-6.0 1678/1.8=77, 2175/3.1=72, 2174/3.0=70, 2519/1685=56...(6) HB3 SER 88 - HB3 LEU 282 far 1 44 3 - 4.4-93.3 HB3 SER 88 - HB3 LEU 82 far 0 44 0 - 6.8-20.4 HA THR 64 - HB3 LEU 282 far 0 50 0 - 7.7-93.1 HA THR 64 - HB3 LEU 82 far 0 50 0 - 8.2-25.6 HA LEU 79 - HB3 LEU 282 far 0 53 0 - 8.3-07.3 Violated in 7 structures by 0.29 A. Peak 1680 from c13no.peaks (3.86, 0.91, 25.68 ppm; 4.37 A): 0 out of 10 assignments used, quality = 0.00: HD2 PRO 43 + QD1 LEU 50 far 12 68 18 - 3.1-16.1 HD3 PRO 37 + QD1 LEU 50 far 2 85 3 - 2.2-21.2 HD2 PRO 37 + QD1 LEU 50 far 2 85 3 - 3.4-21.9 HD2 PRO 43 + QD1 LEU 250 far 0 68 0 - 6.0-70.1 HD2 PRO 37 + QD1 LEU 250 far 0 85 0 - 7.1-72.5 HD3 PRO 37 + QD1 LEU 250 far 0 85 0 - 7.3-71.0 HB2 SER 100 + QD1 LEU 50 far 0 78 0 - 7.8-50.0 HB3 SER 88 + QD1 LEU 50 far 0 66 0 - 8.9-35.6 HA THR 64 + QD1 LEU 50 far 0 82 0 - 9.2-12.5 HB2 SER 100 + QD1 LEU 250 far 0 78 0 - 9.6-26.2 Violated in 18 structures by 1.93 A. Peak 1681 from c13no.peaks (1.61, 4.32, 56.11 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.41: * HB2 LEU 82 + HA LEU 82 OK 41 41 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HA LEU 82 far 0 46 0 - 6.3-8.6 HB3 LEU 79 - HA LEU 282 far 0 46 0 - 7.4-04.8 HB2 LEU 82 - HA LEU 282 far 0 41 0 - 8.3-06.9 HD2 LYS 76 - HA LEU 282 far 0 31 0 - 8.5-05.8 HB2 PRO 46 - HA LEU 282 far 0 33 0 - 9.5-87.3 HD2 LYS 76 - HA LEU 82 far 0 31 0 - 9.6-15.0 HG2 LYS 67 - HA LEU 282 far 0 25 0 - 9.8-94.4 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.74, 4.32, 56.11 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.43: HG LEU 82 + HA LEU 82 OK 43 43 100 99 2.9-3.7 3.7=74, 2.1/1361=65, 532/3.0=49, 667/3.6=35...(12) HG3 ARG 94 - HA LEU 282 far 1 24 3 - 4.1-86.8 HG3 ARG 94 - HA LEU 82 far 1 24 3 - 4.5-31.2 HD3 LYS 77 - HA LEU 282 far 0 25 0 - 5.5-10.4 HG LEU 82 - HA LEU 282 far 0 43 0 - 9.4-07.4 HD3 LYS 77 - HA LEU 82 far 0 25 0 - 9.5-14.0 HG LEU 54 - HA LEU 82 far 0 46 0 - 9.9-28.1 Reference assignment not found: HB3 LEU 82 - HA LEU 82 Violated in 19 structures by 0.29 A. Peak 1683 from c13no.peaks (0.89, 1.62, 42.90 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.31: * QD2 LEU 82 + HB2 LEU 82 OK 31 33 100 94 2.1-3.2 3.1=78, 2527/3.0=39, 535/1684=24, 2175/1678=19...(7) QD2 LEU 54 - HB2 LEU 82 far 0 37 0 - 6.8-24.5 QD2 LEU 82 - HB2 LEU 282 far 0 33 0 - 7.0-73.9 Violated in 3 structures by 0.05 A. Peak 1684 from c13no.peaks (7.88, 1.62, 42.90 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.38: * H LEU 82 + HB2 LEU 82 OK 38 38 100 100 2.8-3.6 3.9=94, 1685/1.8=72, 532/3.0=67, 535/1683=60...(13) H LEU 82 - HB2 LEU 282 far 0 38 0 - 6.7-06.4 H THR 64 - HB2 LEU 82 far 0 22 0 - 8.5-26.2 H THR 64 - HB2 LEU 282 far 0 22 0 - 9.2-91.9 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (7.89, 1.78, 42.90 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.50: * H LEU 82 + HB3 LEU 82 OK 50 50 100 100 2.4-3.6 3.9=92, 1684/1.8=71, 532/3.0=63, 2525/3.1=55...(12) H THR 64 - HB3 LEU 82 far 0 45 0 - 7.4-25.9 H LEU 82 - HB3 LEU 282 far 0 50 0 - 8.2-05.6 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (7.90, 0.91, 25.68 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.73: H GLY 49 + QD1 LEU 50 OK 73 80 98 95 2.0-5.1 872/2.1=65, 863/4.5=49, 873/301=38, 6.9=24...(9) H GLY 49 - QD1 LEU 250 far 4 80 5 - 1.8-71.8 H THR 64 - QD1 LEU 50 far 0 82 0 - 6.9-10.4 H PHE 70 - QD1 LEU 50 far 0 77 0 - 8.9-14.6 Violated in 6 structures by 0.07 A. Peak 1687 from c13no.peaks (3.79, 0.88, 42.81 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.98: * HD2 PRO 46 + HB2 LEU 45 OK 98 98 100 100 1.5-3.4 2056=81, 2064/1.8=76, 2055/3.1=71, 1.8/2061=69...(11) HD2 PRO 46 - HB2 LEU 245 far 0 98 0 - 6.8-04.7 HA3 GLY 99 - HB2 LEU 245 far 0 59 0 - 9.2-52.3 HA SER 63 - HB2 LEU 45 far 0 84 0 - 9.6-17.7 HB3 SER 63 - HB2 LEU 45 far 0 99 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (3.79, 1.25, 42.81 ppm; 4.59 A): 1 out of 16 assignments used, quality = 0.98: * HD2 PRO 46 + HB3 LEU 45 OK 98 98 100 100 1.3-3.6 2056/1.8=90, 4.8=89, 2055/3.1=77, ~2061=66...(12) HB3 SER 63 - HB2 LEU 50 far 3 45 8 - 5.5-9.7 HA SER 63 - HB2 LEU 50 far 2 33 5 - 5.7-9.1 HA3 GLY 99 - HB2 LEU 250 far 1 21 3 - 5.1-54.4 HD2 PRO 46 - HB3 LEU 245 far 0 98 0 - 6.2-04.2 HA3 GLY 99 - HB2 LEU 50 far 0 21 0 - 6.7-53.2 HD2 PRO 46 - HB2 LEU 250 far 0 43 0 - 6.7-04.9 HD2 PRO 46 - HB2 LEU 50 far 0 43 0 - 7.9-15.2 HA THR 68 - HB2 LEU 50 far 0 31 0 - 8.5-17.3 HA SER 63 - HB2 LEU 250 far 0 33 0 - 8.7-00.9 HA3 GLY 99 - HB3 LEU 45 far 0 60 0 - 9.0-56.8 HA THR 68 - HB3 LEU 245 far 0 80 0 - 9.1-96.2 HB3 SER 63 - HB2 LEU 250 far 0 45 0 - 9.2-00.8 HA3 GLY 99 - HB3 LEU 245 far 0 60 0 - 9.6-52.8 HA SER 63 - HB3 LEU 45 far 0 84 0 - 10.0-16.7 HA SER 63 - HB3 LEU 245 far 0 84 0 - 10.0-00.2 Violated in 1 structures by 0.01 A. Peak 1689 from c13no.peaks (3.20, 1.25, 42.81 ppm; 5.50 A): 1 out of 8 assignments used, quality = 1.00: * HD3 PRO 46 + HB3 LEU 45 OK 100 100 100 100 2.2-4.6 4.8=100 HD3 ARG 58 - HB3 LEU 45 far 6 86 8 - 5.6-15.0 HD3 ARG 58 - HB3 LEU 245 far 6 86 8 - 5.7-00.6 HD3 PRO 46 - HB3 LEU 245 far 2 100 3 - 4.7-05.2 HD3 PRO 46 - HB2 LEU 250 far 1 45 3 - 6.7-05.4 HD3 PRO 46 - HB2 LEU 50 far 0 45 0 - 7.7-15.2 HD3 ARG 58 - HB2 LEU 250 far 0 34 0 - 8.8-05.3 HD3 ARG 58 - HB2 LEU 50 far 0 34 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (2.60, 1.25, 42.81 ppm; 4.93 A): 2 out of 12 assignments used, quality = 0.80: * HB2 ASP 42 + HB3 LEU 45 OK 63 94 68 100 1.9-9.6 1701/3.0=65, 1704=63, ~1705=62, 1996/3.1=59...(9) HB3 TYR 59 + HB3 LEU 45 OK 46 60 78 100 2.0-14.1 ~94=58, 2.5/92=51, ~822=50, ~1779=50...(15) HB3 TYR 59 - HB3 LEU 245 poor 13 60 23 - 2.9-02.6 HB2 ASP 42 - HB3 LEU 245 far 5 94 5 - 4.1-05.8 HB3 ASP 36 - HB2 LEU 50 far 1 45 3 - 5.4-29.0 HB3 TYR 59 - HB2 LEU 50 far 1 21 3 - 5.7-11.2 HB3 TYR 59 - HB2 LEU 250 far 1 21 3 - 6.0-07.1 HB2 ASP 42 - HB2 LEU 50 far 0 39 0 - 6.5-19.5 HB2 ASP 42 - HB2 LEU 250 far 0 39 0 - 7.4-02.6 HB3 ASP 36 - HB3 LEU 45 far 0 99 0 - 8.9-17.0 HB3 ASP 36 - HB2 LEU 250 far 0 45 0 - 9.1-04.8 HB3 ASP 36 - HB3 LEU 245 far 0 99 0 - 9.9-08.4 Violated in 4 structures by 0.14 A. Peak 1691 from c13no.peaks (3.20, 0.88, 42.81 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 46 + HB2 LEU 45 OK 100 100 100 100 1.2-4.6 4.8=100 HD3 ARG 58 - HB2 LEU 45 far 11 86 13 - 5.9-15.5 HD3 PRO 46 - HB2 LEU 245 far 2 100 3 - 5.2-05.7 HD3 ARG 58 - HB2 LEU 245 far 0 86 0 - 6.7-01.1 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (2.60, 0.88, 42.81 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.84: * HB2 ASP 42 + HB2 LEU 45 OK 70 94 75 100 2.2-11.1 1704/1.8=81, ~1703=73, 1701/3.0=71, 1.8/1705=63...(8) HB3 TYR 59 + HB2 LEU 45 OK 46 59 78 100 2.7-14.4 2.5/94=83, ~822=57, ~1779=56, ~93=50...(16) HB3 TYR 59 - HB2 LEU 245 poor 12 59 20 - 3.0-03.1 HB2 ASP 42 - HB2 LEU 245 far 5 94 5 - 2.8-06.3 HB3 ASP 36 - HB2 LEU 245 far 0 99 0 - 9.8-08.8 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (3.96, 0.88, 42.81 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.85: * HA2 GLY 49 + HB2 LEU 45 OK 80 100 80 100 2.1-12.9 2096/1.8=93, 2095/3.1=83, 3.0/867=82, ~2097=77...(12) HA ILE 61 + HB2 LEU 45 OK 26 100 45 57 5.8-11.2 2413/8.8=17, 2555/8.8=17, 707/7.9=16, 8.7/1692=9...(6) HA ILE 61 - HB2 LEU 245 far 5 100 5 - 6.4-04.5 HA2 GLY 49 - HB2 LEU 245 lone 5 100 23 20 2.2-04.4 85/94=5, 2095/3.1=4, 2096/1.8=4, ~2097=4 Violated in 4 structures by 0.66 A. Peak 1694 from c13no.peaks (3.96, 1.25, 42.81 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.87: * HA2 GLY 49 + HB3 LEU 45 OK 80 100 80 100 1.9-12.5 2096=93, 1.8/2097=85, 2095/3.1=73, 3.0/865=70...(12) HA2 GLY 49 + HB2 LEU 50 OK 37 46 85 95 4.8-6.5 5.6=66, ~1686=40, ~872=40, 6.7/431=34...(6) HA ILE 61 - HB3 LEU 45 poor 13 100 25 52 4.9-11.0 1693/1.8=15, 2413/8.8=13, 2555/8.8=13, 707/7.9=12...(6) HA ILE 61 - HB2 LEU 50 poor 10 45 45 51 2.5-11.3 10/3.1=14, 1150/1.8=14, 2155/431=8, 600/3.7=8...(9) HA2 GLY 49 - HB3 LEU 245 lone 4 100 23 17 2.7-03.9 2096=4, 1.8/2097=4, 2095/3.1=4, 85/92=3 HA ILE 61 - HB2 LEU 250 far 3 45 8 - 2.8-02.6 HA ILE 61 - HB3 LEU 245 far 2 100 3 - 6.2-04.7 HA2 GLY 49 - HB2 LEU 250 far 2 46 5 - 6.1-04.0 Violated in 4 structures by 0.18 A. Peak 1697 from c13no.peaks (4.71, 3.09, 43.16 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 60 + HB3 PHE 60 OK 99 99 100 100 2.2-2.7 3.0=100 HA TYR 59 + HB3 PHE 60 OK 85 100 95 90 4.5-5.6 5.7=38, 1700/1.8=35, 104/2.5=34, 6.9/458=17...(10) HA PHE 60 - HB3 PHE 260 far 7 99 8 - 4.8-04.4 HA ASN 38 - HB3 PHE 60 far 0 85 0 - 7.3-22.9 HA TYR 59 - HB3 PHE 260 far 0 100 0 - 8.8-05.1 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (3.09, 2.56, 43.16 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 60 + HB2 PHE 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 60 - HB2 PHE 260 far 0 100 0 - 6.4-04.7 HB3 PHE 70 - HB2 PHE 60 far 0 87 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (2.72, 3.09, 43.16 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.89: HB2 ASN 65 + HB3 PHE 60 OK 86 88 100 97 2.1-5.0 108/2.5=62, ~2558=58, 880/879=38, ~107=35...(8) HB3 HIS 51 + HB3 PHE 60 OK 23 88 53 50 3.4-7.5 2707/1878=23, 108/2.5=20, 880/879=10, 4.0/2272=6 HB2 ASN 65 - HB3 PHE 260 poor 18 88 20 - 4.0-04.4 HB3 HIS 51 - HB3 PHE 260 far 2 88 3 - 5.1-03.9 Violated in 0 structures by 0.00 A. Peak 1700 from c13no.peaks (4.71, 2.56, 43.16 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 60 + HB2 PHE 60 OK 99 99 100 100 2.5-3.0 3.0=100 HA TYR 59 + HB2 PHE 60 OK 95 100 100 95 4.1-5.2 5.7=44, 1697/1.8=38, 104/2.5=37, 3.6/304=33...(12) HA PHE 60 - HB2 PHE 260 far 0 99 0 - 6.3-03.6 HA ASN 38 - HB2 PHE 60 far 0 85 0 - 8.5-24.1 HA TYR 59 - HB2 PHE 260 far 0 100 0 - 9.8-06.1 Violated in 0 structures by 0.00 A. Peak 1701 from c13no.peaks (1.28, 2.61, 42.19 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.34: * HG LEU 45 + HB2 ASP 42 OK 34 48 70 100 1.9-10.5 3.0/1704=60, ~2597=59, ~1995=58, 2.1/1996=55...(10) HG2 ARG 52 - HB2 ASP 42 far 7 75 10 - 4.8-23.9 HG LEU 45 - HB2 ASP 242 far 1 48 3 - 5.3-04.6 HG2 ARG 52 - HB2 ASP 242 far 0 75 0 - 6.2-97.0 Violated in 13 structures by 1.73 A. Peak 1703 from c13no.peaks (1.22, 2.39, 42.19 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.29: * HB3 LEU 45 + HB3 ASP 42 OK 29 48 60 100 2.9-8.8 1704/1.8=75, 1.8/1705=73, 3.1/2597=71, 3.9/791=52...(9) HB3 LEU 45 - HB3 ASP 242 far 2 48 5 - 2.8-05.3 QG2 THR 68 - HB3 ASP 242 far 2 90 3 - 3.4-64.2 HB2 LEU 50 - HB3 ASP 42 far 2 89 3 - 6.0-20.6 HB2 LEU 50 - HB3 ASP 242 far 0 89 0 - 6.4-04.0 QG2 THR 68 - HB3 ASP 42 far 0 90 0 - 9.9-19.8 Violated in 17 structures by 1.67 A. Peak 1704 from c13no.peaks (1.22, 2.61, 42.19 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.39: * HB3 LEU 45 + HB2 ASP 42 OK 39 58 68 100 1.9-9.6 1703/1.8=82, 3.0/1701=69, ~1705=58, ~2597=51...(9) HB3 LEU 45 - HB2 ASP 242 far 3 58 5 - 4.1-05.8 QG2 THR 68 - HB2 ASP 242 far 2 90 3 - 2.6-63.2 HB2 LEU 50 - HB2 ASP 42 far 0 90 0 - 6.5-19.5 HB2 LEU 50 - HB2 ASP 242 far 0 90 0 - 7.4-02.6 Violated in 12 structures by 1.59 A. Peak 1705 from c13no.peaks (0.85, 2.39, 42.19 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.48: * HB2 LEU 45 + HB3 ASP 42 OK 48 65 75 100 1.9-10.4 1.8/1703=85, 3.1/2597=76, ~1704=62, 3.9/791=57...(10) HB2 LEU 45 - HB3 ASP 242 far 3 65 5 - 3.6-05.8 QG2 VAL 102 - HB3 ASP 242 far 2 60 3 - 5.3-19.6 QG2 VAL 102 - HB3 ASP 42 far 0 60 0 - 8.2-58.8 Violated in 14 structures by 1.54 A. Peak 1707 from c13no.peaks (3.87, 2.61, 42.19 ppm; 5.05 A): 1 out of 10 assignments used, quality = 0.65: * HD2 PRO 43 + HB2 ASP 42 OK 65 65 100 100 3.4-4.7 4.8=100 HD2 PRO 37 - HB2 ASP 42 far 7 89 8 - 4.6-11.6 HD3 PRO 37 - HB2 ASP 42 poor 5 89 25 22 4.5-12.5 ~2047=16, 1708/1.8=6 HB2 SER 100 - HB2 ASP 242 far 2 78 3 - 6.1-50.1 HB2 SER 100 - HB2 ASP 42 far 0 78 0 - 7.0-68.3 HD3 PRO 37 - HB2 ASP 242 far 0 89 0 - 8.1-06.6 HA THR 64 - HB2 ASP 242 far 0 84 0 - 8.8-99.1 HD2 PRO 43 - HB2 ASP 242 far 0 65 0 - 9.0-05.3 HA THR 64 - HB2 ASP 42 far 0 84 0 - 9.8-21.9 HD2 PRO 37 - HB2 ASP 242 far 0 89 0 - 9.9-08.3 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (3.87, 2.39, 42.19 ppm; 5.11 A): 1 out of 8 assignments used, quality = 0.65: * HD2 PRO 43 + HB3 ASP 42 OK 65 65 100 100 4.0-4.8 4.8=100 HD2 PRO 37 - HB3 ASP 42 far 9 89 10 - 4.8-12.2 HD3 PRO 37 - HB3 ASP 42 poor 5 89 25 22 4.5-13.9 ~2047=17, 1707/1.8=6 HB2 SER 100 - HB3 ASP 242 far 2 78 3 - 5.7-50.8 HB2 SER 100 - HB3 ASP 42 far 0 78 0 - 6.9-67.2 HD3 PRO 37 - HB3 ASP 242 far 0 89 0 - 8.5-05.8 HD2 PRO 43 - HB3 ASP 242 far 0 65 0 - 8.7-04.6 HA THR 64 - HB3 ASP 242 far 0 84 0 - 9.9-98.9 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (4.88, 2.39, 42.19 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.90: * HA ASP 42 + HB3 ASP 42 OK 90 90 100 100 2.2-3.0 3.0=100 HA HIS 51 - HB3 ASP 42 far 4 88 5 - 4.8-20.8 HA ASP 36 - HB3 ASP 42 far 0 90 0 - 5.3-12.3 HA HIS 51 - HB3 ASP 242 far 0 88 0 - 5.3-00.6 HA ASP 42 - HB3 ASP 242 far 0 90 0 - 8.6-06.0 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (4.88, 2.61, 42.19 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.90: * HA ASP 42 + HB2 ASP 42 OK 90 90 100 100 2.3-3.0 3.0=100 HA ASP 36 - HB2 ASP 42 far 0 90 0 - 5.4-11.8 HA HIS 51 - HB2 ASP 42 far 0 89 0 - 5.8-21.4 HA HIS 51 - HB2 ASP 242 far 0 89 0 - 6.3-99.1 HA ASP 42 - HB2 ASP 242 far 0 90 0 - 8.6-06.7 Violated in 0 structures by 0.00 A. Peak 1711 from c13no.peaks (4.43, 2.39, 42.19 ppm; 5.44 A): 1 out of 6 assignments used, quality = 0.71: HA PHE 41 + HB3 ASP 42 OK 71 71 100 100 3.9-5.4 1712/1.8=89, 3.6/1837=87, 6.0=74, 3.0/1836=63 HA PRO 37 - HB3 ASP 42 far 13 89 15 - 3.7-15.5 HB3 SER 100 - HB3 ASP 242 far 4 90 5 - 5.6-51.7 HB3 SER 100 - HB3 ASP 42 far 2 90 3 - 5.3-66.2 HA PHE 41 - HB3 ASP 242 far 0 71 0 - 8.2-06.8 HA PRO 37 - HB3 ASP 242 far 0 89 0 - 9.1-05.5 Violated in 0 structures by 0.00 A. Peak 1712 from c13no.peaks (4.43, 2.61, 42.19 ppm; 5.05 A): 1 out of 6 assignments used, quality = 0.71: HA PHE 41 + HB2 ASP 42 OK 71 71 100 99 3.8-5.8 3.6/1713=80, 1711/1.8=71, 6.0=59, ~1836=49...(6) HA PRO 37 - HB2 ASP 42 far 11 89 13 - 3.5-14.2 HB3 SER 100 - HB2 ASP 242 far 4 90 5 - 5.5-51.4 HB3 SER 100 - HB2 ASP 42 far 2 90 3 - 5.6-67.1 HA PRO 37 - HB2 ASP 242 far 0 89 0 - 8.1-06.2 HA PHE 41 - HB2 ASP 242 far 0 71 0 - 9.1-05.9 Violated in 11 structures by 0.21 A. Peak 1713 from c13no.peaks (8.13, 2.61, 42.19 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.76: * H ASP 42 + HB2 ASP 42 OK 76 76 100 99 2.6-3.9 4.0=89, 1837/1.8=75, 3.6/1712=34, 4.8/2434=33...(9) H GLY 48 - HB2 ASP 42 far 10 76 13 - 2.8-12.5 H GLY 48 - HB2 ASP 242 far 4 76 5 - 4.6-05.8 H THR 68 - HB2 ASP 242 far 0 86 0 - 7.0-95.9 H SER 100 - HB2 ASP 42 far 0 86 0 - 7.1-66.7 H ALA 95 - HB2 ASP 242 far 0 88 0 - 8.5-65.7 H SER 100 - HB2 ASP 242 far 0 86 0 - 8.6-51.6 H ASP 42 - HB2 ASP 242 far 0 76 0 - 9.6-06.9 H MET 98 - HB2 ASP 242 far 0 85 0 - 9.7-55.4 Violated in 1 structures by 0.01 A. Peak 1716 from c13no.peaks (8.38, 1.67, 41.87 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 55 + HB2 LEU 54 OK 100 100 100 100 2.4-4.2 4.3=100 HE1 HIS 69 - HB2 LEU 54 far 2 65 3 - 2.2-14.8 Violated in 2 structures by 0.00 A. Peak 1719 from c13no.peaks (4.97, 1.86, 41.87 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.95: HA CYS 53 + HB3 LEU 54 OK 92 94 100 98 4.1-5.7 1720/1.8=69, 3.6/393=67, 802/4.3=54, 5.8=51...(6) HA CYS 53 + HB3 LEU 66 OK 37 88 43 98 4.9-7.4 1899/3.1=67, ~761=36, ~2239=36, ~764=36...(9) Violated in 8 structures by 0.10 A. Peak 1720 from c13no.peaks (4.97, 1.67, 41.87 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.92: HA CYS 53 + HB2 LEU 54 OK 92 94 100 98 4.4-5.7 5.8=65, 1719/1.8=63, 802/4.3=62, 6.3/907=47...(6) Violated in 9 structures by 0.19 A. Peak 1721 from c13no.peaks (1.42, 1.86, 41.90 ppm; 4.27 A): 2 out of 12 assignments used, quality = 0.98: QB ALA 55 + HB3 LEU 54 OK 97 98 100 99 4.0-4.8 2.9/1638=62, 5.5=47, 2.1/1346=39, 5.9/393=32...(16) QB ALA 57 + HB3 LEU 54 OK 24 71 38 91 5.2-6.3 ~2653=41, 2654/3.0=39, ~476=29, 1722/1.8=28...(9) HG2 ARG 78 - HB3 LEU 54 far 9 95 10 - 4.2-19.7 HB2 LEU 79 - HB3 LEU 54 far 2 68 3 - 4.4-22.5 QB ALA 55 - HB3 LEU 66 far 0 90 0 - 6.4-9.8 HB3 ARG 52 - HB3 LEU 54 far 0 90 0 - 6.4-9.2 HB3 ARG 52 - HB3 LEU 66 far 0 80 0 - 7.0-9.6 HB2 LEU 79 - HB3 LEU 66 far 0 60 0 - 8.1-18.7 QB ALA 39 - HB3 LEU 66 far 0 92 0 - 8.4-23.1 QB ALA 57 - HB3 LEU 66 far 0 62 0 - 9.7-11.4 QB ALA 39 - HB3 LEU 54 far 0 99 0 - 9.8-28.3 HG2 ARG 78 - HB3 LEU 66 far 0 86 0 - 9.8-17.3 Violated in 9 structures by 0.12 A. Peak 1722 from c13no.peaks (1.40, 1.67, 41.90 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.85: QB ALA 55 + HB2 LEU 54 OK 64 68 95 99 3.7-5.6 1721/1.8=43, ~1569=43, 5.5=42, ~1638=40...(17) QB ALA 57 + HB2 LEU 54 OK 57 98 68 86 4.6-6.5 2654/3.0=44, ~2653=38, ~476=27, ~2418=17...(8) HG2 ARG 78 - HB2 LEU 54 far 3 57 5 - 5.1-20.2 Violated in 12 structures by 0.27 A. Peak 1723 from c13no.peaks (2.49, 2.50, 42.19 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1724 from c13no.peaks (2.77, 2.50, 42.19 ppm; 3.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 1725 from c13no.peaks (2.77, 2.78, 42.19 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1726 from c13no.peaks (2.49, 2.78, 42.19 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 1729 from c13no.peaks (2.03, 1.44, 27.02 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.98: * HG3 ARG 78 + HG2 ARG 78 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 GLU 91 - HG2 ARG 78 far 0 98 0 - 6.5-32.3 HB2 GLU 85 - HG2 ARG 278 far 0 98 0 - 7.7-99.7 HB3 GLU 90 - HG2 ARG 78 far 0 98 0 - 9.1-28.7 HG3 ARG 78 - HG2 ARG 278 far 0 98 0 - 9.3-07.0 Violated in 0 structures by 0.00 A. Peak 1730 from c13no.peaks (1.88, 3.46, 43.16 ppm; 4.27 A): 1 out of 13 assignments used, quality = 0.65: * HB2 ARG 78 + HD2 ARG 78 OK 65 65 100 100 2.0-4.2 3.7=100 HB3 LEU 54 - HD2 ARG 78 far 4 54 8 - 4.8-21.6 HB VAL 102 - HD2 ARG 78 far 2 66 3 - 3.7-49.5 HB3 LYS 76 - HD2 ARG 278 far 1 50 3 - 4.4-04.6 HB3 HIS 75 - HD2 ARG 78 far 0 67 0 - 6.0-8.8 HB3 ARG 71 - HD2 ARG 78 far 0 64 0 - 6.4-16.0 HB VAL 102 - HD2 ARG 278 far 0 66 0 - 6.5-64.4 HB3 LYS 76 - HD2 ARG 78 far 0 50 0 - 6.8-9.8 HB3 HIS 75 - HD2 ARG 278 far 0 67 0 - 6.9-05.0 HB3 LYS 67 - HD2 ARG 78 far 0 59 0 - 7.2-18.0 HB3 GLU 85 - HD2 ARG 278 far 0 45 0 - 7.5-00.7 HB2 ARG 78 - HD2 ARG 278 far 0 65 0 - 8.6-09.1 HB3 ARG 94 - HD2 ARG 78 far 0 67 0 - 9.4-36.2 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.88, 1.44, 27.02 ppm; 4.08 A): 1 out of 15 assignments used, quality = 0.91: * HB2 ARG 78 + HG2 ARG 78 OK 91 91 100 100 2.2-2.9 3.0=100 HB3 HIS 75 - HG2 ARG 78 far 16 94 18 - 3.9-6.7 HB3 LEU 54 - HG2 ARG 78 far 6 79 8 - 4.2-19.7 HB3 LYS 76 - HG2 ARG 278 far 4 75 5 - 4.3-03.9 HB VAL 102 - HG2 ARG 278 far 2 93 3 - 5.5-63.3 HB3 LYS 67 - HG2 ARG 78 far 2 85 3 - 4.8-15.7 HB VAL 102 - HG2 ARG 78 far 0 93 0 - 5.8-49.0 HB3 ARG 71 - HG2 ARG 78 far 0 90 0 - 6.4-14.4 HB3 LYS 76 - HG2 ARG 78 far 0 75 0 - 6.8-8.8 HB3 HIS 75 - HG2 ARG 278 far 0 94 0 - 7.7-04.5 HB2 ARG 78 - HG2 ARG 278 far 0 91 0 - 7.7-08.5 HB3 LYS 67 - HG2 ARG 278 far 0 85 0 - 8.1-96.8 HB3 GLU 85 - HG2 ARG 278 far 0 68 0 - 8.6-98.0 HB3 LEU 66 - HG2 ARG 78 far 0 93 0 - 9.8-17.3 HB3 ARG 94 - HG2 ARG 78 far 0 94 0 - 9.9-35.5 Violated in 0 structures by 0.00 A. Peak 1732 from c13no.peaks (1.42, 3.46, 43.16 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.69: * HG2 ARG 78 + HD2 ARG 78 OK 69 69 100 100 2.2-3.0 3.0=100 HG2 LYS 77 - HD2 ARG 78 poor 15 74 20 - 2.5-8.8 QB ALA 55 - HD2 ARG 78 far 9 72 13 - 4.1-15.2 HB2 LEU 79 - HD2 ARG 78 far 6 48 13 - 3.9-9.4 HB2 LEU 79 - HD2 ARG 278 far 1 48 3 - 5.3-06.3 HG2 LYS 77 - HD2 ARG 278 far 0 74 0 - 7.5-06.2 QB ALA 57 - HD2 ARG 78 far 0 43 0 - 8.6-20.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (0.89, 3.46, 43.16 ppm; 4.57 A): 0 out of 7 assignments used, quality = 0.00: * QD2 LEU 82 + HD2 ARG 78 poor 19 68 28 - 1.9-10.3 QD2 LEU 54 + HD2 ARG 78 far 11 70 15 - 2.7-19.3 QG2 VAL 102 + HD2 ARG 78 far 3 64 5 - 4.2-42.6 QG2 VAL 102 + HD2 ARG 278 far 3 64 5 - 4.2-35.3 QG1 VAL 102 + HD2 ARG 78 far 2 72 3 - 2.6-41.4 QG1 VAL 102 + HD2 ARG 278 far 2 72 3 - 5.6-35.5 QD2 LEU 82 + HD2 ARG 278 far 0 68 0 - 7.6-76.2 Violated in 17 structures by 1.87 A. Peak 1734 from c13no.peaks (0.89, 2.03, 27.02 ppm; 4.45 A): 0 out of 14 assignments used, quality = 0.00: QD2 LEU 54 - HG3 ARG 78 far 15 98 15 - 4.1-17.5 ! QD2 LEU 82 - HG3 ARG 78 poor 8 97 23 39 4.0-10.1 2175/6.7=27, 2528/3.8=11, 2530/8.0=5 QG2 VAL 102 - HG3 ARG 278 far 5 93 5 - 3.8-35.5 QG2 VAL 102 - HG3 ARG 78 far 5 93 5 - 4.0-40.5 QG1 VAL 102 - HG3 ARG 78 far 2 99 3 - 3.3-40.2 QG1 VAL 102 - HG3 ARG 278 far 2 99 3 - 5.6-35.8 HB2 LEU 45 - HG2 PRO 37 far 0 89 0 - 6.7-17.6 QG1 VAL 102 - HG2 PRO 37 far 0 99 0 - 7.0-58.5 QD2 LEU 82 - HG3 ARG 278 far 0 97 0 - 7.0-74.3 QG2 VAL 102 - HG2 PRO 37 far 0 92 0 - 7.6-59.4 QD2 LEU 54 - HG2 PRO 37 far 0 98 0 - 7.6-27.6 HB2 LEU 45 - HG2 PRO 237 far 0 89 0 - 7.7-07.4 QG1 VAL 102 - HG2 PRO 237 far 0 99 0 - 9.2-16.8 QD2 LEU 82 - HG2 PRO 37 far 0 96 0 - 9.5-35.1 Violated in 16 structures by 1.76 A. Peak 1735 from c13no.peaks (0.89, 3.20, 43.16 ppm; 4.40 A): 0 out of 7 assignments used, quality = 0.00: * QD2 LEU 82 + HD3 ARG 78 poor 19 68 28 - 2.7-11.5 QD2 LEU 54 + HD3 ARG 78 far 11 70 15 - 3.2-19.4 QG2 VAL 102 + HD3 ARG 278 far 3 64 5 - 2.7-34.3 QG2 VAL 102 + HD3 ARG 78 far 3 64 5 - 5.1-41.3 QG1 VAL 102 + HD3 ARG 78 far 2 72 3 - 3.7-40.1 QG1 VAL 102 + HD3 ARG 278 far 2 72 3 - 4.3-34.0 QD2 LEU 82 + HD3 ARG 278 far 0 68 0 - 8.3-75.2 Violated in 19 structures by 2.35 A. Peak 1736 from c13no.peaks (1.42, 3.20, 43.16 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.69: * HG2 ARG 78 + HD3 ARG 78 OK 69 69 100 100 2.2-3.0 3.0=100 QB ALA 55 - HD3 ARG 78 far 7 72 10 - 4.6-15.3 HG2 LYS 77 - HD3 ARG 78 far 6 74 8 - 2.3-8.8 HB2 LEU 79 - HD3 ARG 78 far 2 49 5 - 3.4-9.5 HB2 LEU 79 - HD3 ARG 278 far 0 49 0 - 5.3-05.1 HG2 LYS 77 - HD3 ARG 278 far 0 74 0 - 6.1-05.3 QB ALA 57 - HD3 ARG 78 far 0 43 0 - 9.5-19.5 HG2 ARG 78 - HD3 ARG 278 far 0 69 0 - 9.6-07.9 Violated in 0 structures by 0.00 A. Peak 1737 from c13no.peaks (2.03, 3.20, 43.16 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.73: * HG3 ARG 78 + HD3 ARG 78 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 GLU 91 - HD3 ARG 78 far 2 72 3 - 4.9-30.7 HB3 GLU 90 - HD3 ARG 78 far 0 73 0 - 7.9-28.5 HB2 GLU 85 - HD3 ARG 278 far 0 73 0 - 8.6-01.4 HG3 ARG 78 - HD3 ARG 278 far 0 73 0 - 8.7-08.8 HB3 GLU 90 - HD3 ARG 278 far 0 73 0 - 9.8-94.5 Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (4.13, 2.03, 27.02 ppm; 4.31 A): 2 out of 15 assignments used, quality = 0.99: * HA ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.7-3.8 3.8=100 HA HIS 75 + HG3 ARG 78 OK 70 73 100 97 2.1-4.4 2570=58, ~530=40, 1739/1.8=32, 768/767=27...(11) HA ALA 55 - HG3 ARG 78 far 5 100 5 - 3.9-17.5 HA GLU 91 - HG2 PRO 37 far 2 98 3 - 5.0-58.5 HB THR 68 - HG3 ARG 78 far 0 100 0 - 6.4-17.3 HA LYS 80 - HG3 ARG 278 far 0 99 0 - 6.6-05.2 HA LYS 80 - HG3 ARG 78 far 0 99 0 - 6.7-8.8 HA LEU 50 - HG2 PRO 37 far 0 82 0 - 6.8-27.9 HA LYS 80 - HG2 PRO 37 far 0 99 0 - 7.6-45.2 HA GLN 81 - HG3 ARG 78 far 0 95 0 - 8.1-9.6 HB THR 64 - HG2 PRO 37 far 0 100 0 - 8.1-28.5 HA LEU 50 - HG2 PRO 237 far 0 82 0 - 8.2-04.0 HA LEU 54 - HG3 ARG 78 far 0 100 0 - 8.2-19.2 HA HIS 75 - HG3 ARG 278 far 0 73 0 - 9.8-04.8 HA ARG 78 - HG3 ARG 278 far 0 97 0 - 9.9-07.6 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (4.13, 1.44, 27.02 ppm; 4.27 A): 2 out of 13 assignments used, quality = 0.98: * HA ARG 78 + HG2 ARG 78 OK 95 95 100 100 2.7-4.2 3.8=100 HA HIS 75 + HG2 ARG 78 OK 65 70 100 93 2.5-4.7 2570/1.8=54, 2.9/530=51, 2426/3.0=25, 1460/3.0=21...(9) HA ALA 55 - HG2 ARG 78 far 5 98 5 - 2.7-17.9 HB THR 68 - HG2 ARG 78 far 2 98 3 - 5.4-18.0 HA LYS 80 - HG2 ARG 278 far 0 97 0 - 6.1-03.7 HA LEU 54 - HG2 ARG 78 far 0 99 0 - 7.0-19.8 HA GLN 81 - HG2 ARG 78 far 0 93 0 - 7.9-10.1 HA HIS 75 - HG2 ARG 278 far 0 70 0 - 8.1-06.4 HA LYS 80 - HG2 ARG 78 far 0 97 0 - 8.3-9.6 HB THR 64 - HG2 ARG 278 far 0 98 0 - 8.5-95.1 HA ARG 78 - HG2 ARG 278 far 0 95 0 - 8.5-06.1 HB THR 64 - HG2 ARG 78 far 0 98 0 - 8.7-22.5 HA GLU 91 - HG2 ARG 78 far 0 97 0 - 9.5-29.9 Violated in 0 structures by 0.00 A. Peak 1740 from c13no.peaks (3.17, 1.44, 27.02 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.60: * HD3 ARG 78 + HG2 ARG 78 OK 60 60 100 100 2.2-3.0 3.0=100 HD3 ARG 78 - HG2 ARG 278 far 0 60 0 - 9.6-07.9 HD3 ARG 58 - HG2 ARG 78 far 0 98 0 - 9.6-24.1 Violated in 0 structures by 0.00 A. Peak 1741 from c13no.peaks (7.08, 3.09, 43.16 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 60 + HB3 PHE 60 OK 100 100 100 100 2.3-2.5 2.5=100 QD PHE 60 - HB3 PHE 260 far 15 100 15 - 4.7-82.0 Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (7.20, 3.09, 43.16 ppm; 4.75 A): 0 out of 1 assignment used, quality = 0.00: H ARG 71 + HB3 PHE 60 far 0 100 0 - 9.4-12.1 Violated in 20 structures by 6.29 A. Peak 1753 from c13no.peaks (1.42, 2.82, 41.54 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.51: * QB ALA 39 + HB2 ASP 36 OK 51 80 68 94 2.3-8.0 1754/1.8=67, 122/112=45, 2327=29, 2401/4.8=18...(8) QB ALA 39 - HB2 ASP 236 far 2 80 3 - 2.3-76.7 HB2 LEU 79 - HB2 ASP 36 far 0 52 0 - 7.5-41.3 HB3 ARG 52 - HB2 ASP 36 far 0 70 0 - 9.7-29.4 Violated in 12 structures by 0.90 A. Peak 1754 from c13no.peaks (1.42, 2.60, 41.54 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.56: * QB ALA 39 + HB3 ASP 36 OK 56 82 70 98 1.9-7.1 1753/1.8=85, 122/113=56, 2401/4.8=21, 1530/7.6=19...(8) QB ALA 39 - HB3 ASP 236 far 2 82 3 - 2.8-77.7 HB2 LEU 79 - HB3 ASP 36 far 0 53 0 - 7.8-40.6 HB3 ARG 52 - HB3 ASP 36 far 0 71 0 - 9.4-29.1 HB3 ARG 52 - HB3 ASP 236 far 0 71 0 - 9.5-01.3 Violated in 9 structures by 0.83 A. Peak 1755 from c13no.peaks (3.86, 2.82, 41.54 ppm; 4.47 A): 2 out of 9 assignments used, quality = 0.95: HD2 PRO 37 + HB2 ASP 36 OK 79 80 100 98 2.3-4.9 4.8=80, 4.8/2501=51, 1756/1.8=39, ~1756=29...(8) * HD3 PRO 37 + HB2 ASP 36 OK 78 80 100 98 1.9-5.0 4.8=80, 4.8/2501=51, 1756/1.8=39, ~1756=29...(8) HD2 PRO 43 - HB2 ASP 36 far 8 63 13 - 4.1-12.4 HB2 SER 100 - HB2 ASP 236 far 2 74 3 - 4.6-43.0 HB2 SER 100 - HB2 ASP 36 far 0 74 0 - 6.2-62.9 HD2 PRO 43 - HB2 ASP 236 far 0 63 0 - 7.0-11.5 HD3 PRO 37 - HB2 ASP 236 far 0 80 0 - 8.5-12.5 HD2 PRO 37 - HB2 ASP 236 far 0 80 0 - 8.6-14.2 HA LEU 79 - HB2 ASP 36 far 0 76 0 - 9.8-42.8 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.86, 2.60, 41.54 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.96: HD2 PRO 37 + HB3 ASP 36 OK 80 82 100 98 2.0-4.8 4.8=79, 4.8/113=54, 1755/1.8=39, ~1755=28...(7) * HD3 PRO 37 + HB3 ASP 36 OK 80 82 100 98 1.9-5.0 4.8=79, 4.8/113=54, 1755/1.8=39, ~1755=28...(7) HD2 PRO 43 - HB3 ASP 36 far 11 65 18 - 4.0-11.9 HB2 SER 100 - HB3 ASP 36 far 2 75 3 - 5.0-63.2 HB2 SER 100 - HB3 ASP 236 far 0 75 0 - 6.1-44.5 HD2 PRO 43 - HB3 ASP 236 far 0 65 0 - 7.8-11.1 HD2 PRO 37 - HB3 ASP 236 far 0 82 0 - 8.2-13.9 HD3 PRO 37 - HB3 ASP 236 far 0 82 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (2.60, 2.60, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 36 + HB3 ASP 36 OK 81 81 - 100 Peak 1758 from c13no.peaks (2.82, 2.82, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HB2 ASP 36 + HB2 ASP 36 OK 78 78 - 100 Peak 1759 from c13no.peaks (2.82, 2.60, 41.54 ppm; 2.64 A): 1 out of 2 assignments used, quality = 0.79: * HB2 ASP 36 + HB3 ASP 36 OK 79 79 100 100 1.8-1.8 1.8=100 HB2 ASP 36 - HB3 ASP 236 far 0 79 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (2.60, 2.82, 41.54 ppm; 2.49 A): 1 out of 4 assignments used, quality = 0.79: * HB3 ASP 36 + HB2 ASP 36 OK 79 79 100 100 1.8-1.8 1.8=100 HB2 ASP 42 - HB2 ASP 36 far 0 79 0 - 6.1-12.7 HB2 ASP 42 - HB2 ASP 236 far 0 79 0 - 8.9-08.4 HB3 ASP 36 - HB2 ASP 236 far 0 79 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1761 from c13no.peaks (4.39, 2.82, 41.54 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 46 + HB2 ASP 236 far 0 80 0 - 8.7-09.2 HA SER 83 + HB2 ASP 36 far 0 76 0 - 8.7-45.6 Violated in 20 structures by 20.68 A. Peak 1762 from c13no.peaks (4.39, 2.60, 41.54 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 46 + HB3 ASP 236 far 0 81 0 - 7.2-10.0 HA SER 83 + HB3 ASP 36 far 0 77 0 - 9.9-45.0 Violated in 20 structures by 20.43 A. Peak 1763 from c13no.peaks (4.60, 2.69, 41.54 ppm; 3.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1764 from c13no.peaks (4.71, 2.69, 41.54 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 1766 from c13no.peaks (1.99, 2.94, 41.22 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.38: * HG3 PRO 46 + HB2 TYR 59 OK 38 54 70 99 1.9-12.3 1769/1.8=61, 98/2.5=59, 2.3/1771=55, ~1770=42...(12) HB ILE 61 - HB2 TYR 259 poor 13 82 28 57 2.8-02.5 325/4.3=26, 1769/1.8=19, 2627/3.0=9, 2627/5.9=7...(8) HG3 PRO 46 - HB2 TYR 259 poor 12 54 23 - 2.5-04.3 HB3 GLU 40 - HB2 TYR 59 far 10 80 13 - 4.9-19.1 HB3 PRO 37 - HB2 TYR 59 far 2 83 3 - 5.5-22.8 HB ILE 61 - HB2 TYR 59 far 0 82 0 - 5.9-9.4 Violated in 9 structures by 1.54 A. Peak 1767 from c13no.peaks (1.60, 2.94, 41.22 ppm; 4.83 A): 2 out of 6 assignments used, quality = 0.83: HB2 ARG 52 + HB2 TYR 59 OK 78 82 95 99 3.4-6.3 90/2.5=81, ~91=66, 1768/1.8=54, 1872/4.4=31...(10) * HB2 PRO 46 + HB2 TYR 59 OK 25 52 48 100 3.8-13.1 1.8/1771=71, 2.3/1766=61, ~1770=56, ~98=48...(11) HB2 PRO 46 - HB2 TYR 259 poor 12 52 23 - 3.4-02.0 HG LEU 50 - HB2 TYR 59 far 6 63 10 - 1.8-10.7 HG LEU 50 - HB2 TYR 259 far 2 63 3 - 6.3-04.7 HB2 ARG 52 - HB2 TYR 259 far 0 82 0 - 9.5-02.4 Violated in 4 structures by 0.07 A. Peak 1768 from c13no.peaks (1.60, 2.58, 41.22 ppm; 4.74 A): 2 out of 12 assignments used, quality = 0.82: HB2 ARG 52 + HB3 TYR 59 OK 71 95 75 99 3.9-6.8 90/2.5=80, ~91=64, 1767/1.8=59, 1872/4.4=30...(9) * HB2 PRO 46 + HB3 TYR 59 OK 37 64 58 100 4.2-13.9 1.8/1770=70, 2.3/1769=61, ~1771=53, ~98=46...(14) HB2 PRO 46 - HB3 TYR 259 poor 15 64 23 - 2.3-01.9 HB2 ARG 52 - HB3 ASP 44 far 6 78 8 - 4.6-22.1 HG LEU 50 - HB3 TYR 59 far 4 76 5 - 3.1-11.6 HB2 PRO 46 - HB3 ASP 44 far 0 49 0 - 6.5-10.7 HG LEU 50 - HB3 TYR 259 far 0 76 0 - 6.6-04.7 HB2 PRO 46 - HB3 ASP 244 far 0 49 0 - 6.6-04.5 HG LEU 50 - HB3 ASP 44 far 0 59 0 - 8.0-16.9 HB2 ARG 52 - HB3 TYR 259 far 0 95 0 - 8.5-02.9 HB2 ARG 52 - HB3 ASP 244 far 0 78 0 - 9.1-97.2 HG LEU 50 - HB3 ASP 244 far 0 59 0 - 9.5-02.6 Violated in 6 structures by 0.17 A. Peak 1769 from c13no.peaks (1.99, 2.58, 41.22 ppm; 4.33 A): 1 out of 12 assignments used, quality = 0.46: * HG3 PRO 46 + HB3 TYR 59 OK 46 66 70 99 1.9-12.6 98/2.5=57, 1766/1.8=56, 2.3/1770=53, ~1771=40...(15) HG3 PRO 46 - HB3 TYR 259 poor 15 66 23 - 2.1-04.2 HB ILE 61 - HB3 TYR 259 poor 15 95 28 56 3.5-02.4 325/4.3=25, 1766/1.8=19, 2627/3.0=8, 2627/5.9=7...(8) HB3 GLU 40 - HB3 TYR 59 far 2 94 3 - 4.0-18.7 HG3 PRO 46 - HB3 ASP 44 far 1 50 3 - 5.6-10.2 HG3 PRO 46 - HB3 ASP 244 far 0 50 0 - 6.0-02.4 HB3 PRO 37 - HB3 ASP 44 far 0 79 0 - 6.6-18.8 HB3 PRO 37 - HB3 TYR 59 far 0 96 0 - 7.2-23.1 HB ILE 61 - HB3 TYR 59 far 0 95 0 - 7.4-9.6 HB3 PRO 37 - HB3 ASP 244 far 0 79 0 - 7.6-07.6 HB3 GLU 40 - HB3 ASP 244 far 0 76 0 - 8.2-05.8 HB ILE 61 - HB3 ASP 244 far 0 77 0 - 9.9-04.4 Violated in 6 structures by 1.66 A. Peak 1770 from c13no.peaks (2.21, 2.58, 41.22 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.45: * HB3 PRO 46 + HB3 TYR 59 OK 45 69 65 100 4.4-13.0 1771/1.8=80, 2.3/1769=68, ~98=54, ~1766=49...(14) HB3 PRO 46 - HB3 TYR 259 poor 16 69 23 - 3.9-02.1 HB3 PRO 46 - HB3 ASP 244 far 3 53 5 - 6.2-03.5 HB3 PRO 46 - HB3 ASP 44 far 1 53 3 - 5.6-10.4 Violated in 9 structures by 1.68 A. Peak 1771 from c13no.peaks (2.21, 2.94, 41.22 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.31: * HB3 PRO 46 + HB2 TYR 59 OK 31 57 55 100 4.3-11.5 1770/1.8=82, 2.3/1766=66, ~98=55, ~1769=52...(11) HB3 PRO 46 - HB2 TYR 259 far 10 57 18 - 4.6-02.2 Violated in 14 structures by 1.80 A. Peak 1772 from c13no.peaks (2.92, 2.94, 41.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 TYR 59 - HB2 TYR 59 Peak 1773 from c13no.peaks (2.92, 2.58, 41.22 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.55: HD2 ARG 58 + HB3 TYR 59 OK 55 69 95 84 3.0-4.8 88/2.5=60, 246/2.9=21, 814/812=18, ~1775=10...(10) HB3 ASP 62 - HB3 TYR 259 far 5 95 5 - 3.7-05.7 HD2 ARG 58 - HB3 ASP 244 far 0 53 0 - 6.4-00.1 HB2 CYS 53 - HB3 TYR 59 far 0 96 0 - 6.7-9.8 HD2 ARG 58 - HB3 ASP 44 far 0 53 0 - 6.9-21.7 HB3 ASP 62 - HB3 TYR 59 far 0 95 0 - 8.1-12.2 HB2 CYS 53 - HB3 ASP 44 far 0 79 0 - 8.9-24.1 HB3 ASP 62 - HB3 ASP 244 far 0 77 0 - 9.4-02.2 Reference assignment not found: HB2 TYR 59 - HB3 TYR 59 Violated in 19 structures by 0.46 A. Peak 1774 from c13no.peaks (2.56, 2.94, 41.22 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.83: * HB3 TYR 59 + HB2 TYR 59 OK 83 83 100 100 1.8-1.8 1.8=100 HB3 ASP 44 - HB2 TYR 59 far 2 77 3 - 3.2-18.0 HB2 PHE 60 - HB2 TYR 59 far 0 83 0 - 4.9-6.6 HB3 ASP 44 - HB2 TYR 259 far 0 77 0 - 6.7-01.5 HB3 TYR 59 - HB2 TYR 259 far 0 83 0 - 7.5-06.5 HB2 HIS 69 - HB2 TYR 59 far 0 81 0 - 8.4-12.1 HB2 PHE 60 - HB2 TYR 259 far 0 83 0 - 8.6-03.5 HG2 GLU 91 - HB2 TYR 59 far 0 79 0 - 9.8-43.9 Violated in 0 structures by 0.00 A. Peak 1775 from c13no.peaks (3.20, 2.94, 41.22 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.76: * HD3 PRO 46 + HB2 TYR 59 OK 58 84 70 100 2.5-14.6 2065/1779=66, 3.0/1771=64, 2.3/1766=63, ~98=51...(11) HD3 ARG 58 + HB2 TYR 59 OK 41 67 63 100 4.4-6.8 ~1773=87, ~88=78, 6.2/2291=42, ~246=31...(9) HD3 PRO 46 - HB2 TYR 259 poor 19 84 23 - 3.7-03.8 Violated in 8 structures by 0.32 A. Peak 1776 from c13no.peaks (3.20, 2.58, 41.22 ppm; 5.16 A): 3 out of 7 assignments used, quality = 0.97: HD3 ARG 58 + HB3 TYR 59 OK 78 80 98 100 3.9-5.6 1.8/1773=100, ~88=81, 6.2/2293=48, 1775/1.8=35...(8) * HD3 PRO 46 + HB3 TYR 59 OK 72 96 75 100 2.6-14.3 3.0/1770=68, 2.3/1769=68, 2546/1773=66, ~98=55...(16) HD3 PRO 46 + HB3 ASP 44 OK 54 79 70 98 3.8-7.8 4.8/784=56, 2065/6.5=45, 2547=44, 2061/6.8=38...(8) HD3 PRO 46 - HB3 ASP 244 far 4 79 5 - 4.4-03.9 HD3 PRO 46 - HB3 TYR 259 lone 0 96 23 1 2.5-03.7 HD3 ARG 58 - HB3 ASP 244 far 0 62 0 - 6.9-99.4 HD3 ARG 58 - HB3 ASP 44 far 0 62 0 - 8.4-21.1 Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (4.73, 2.94, 41.22 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.91: * HA TYR 59 + HB2 TYR 59 OK 77 77 100 100 2.2-2.7 2.9=100 HA PHE 60 + HB2 TYR 59 OK 61 78 88 90 4.0-5.8 1778/1.8=36, 6.0=32, 6.2/2291=26, ~304=21...(12) HA PHE 60 - HB2 TYR 259 far 0 78 0 - 7.0-06.0 HA TYR 59 - HB2 TYR 259 far 0 77 0 - 8.8-03.9 HA ASN 38 - HB2 TYR 59 far 0 83 0 - 9.4-22.4 HA ASN 38 - HB2 TYR 259 far 0 83 0 - 9.6-07.1 Violated in 0 structures by 0.00 A. Peak 1778 from c13no.peaks (4.73, 2.58, 41.22 ppm; 4.13 A): 2 out of 11 assignments used, quality = 0.97: * HA TYR 59 + HB3 TYR 59 OK 85 85 100 100 2.4-3.0 2.9=100 HA PHE 60 + HB3 TYR 59 OK 78 87 98 92 4.3-5.1 1777/1.8=34, 3.0/304=34, 6.0=33, 6.2/2293=28...(12) HA TYR 59 - HB3 ASP 44 far 2 67 3 - 5.3-20.2 HA ASN 38 - HB3 ASP 44 far 0 79 0 - 6.2-17.7 HA PHE 60 - HB3 TYR 259 far 0 87 0 - 6.5-06.6 HA ASN 38 - HB3 ASP 244 far 0 79 0 - 7.6-07.1 HA TYR 59 - HB3 TYR 259 far 0 85 0 - 8.1-04.5 HA TYR 59 - HB3 ASP 244 far 0 67 0 - 8.5-98.8 HA PHE 60 - HB3 ASP 44 far 0 69 0 - 8.9-17.4 HA ASN 38 - HB3 TYR 59 far 0 96 0 - 9.5-22.8 HA ASN 38 - HB3 TYR 259 far 0 96 0 - 9.9-07.0 Violated in 0 structures by 0.00 A. Peak 1779 from c13no.peaks (4.56, 2.94, 41.22 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.54: * HA LEU 45 + HB2 TYR 59 OK 54 79 70 97 3.1-14.2 1780/1.8=43, ~94=42, 2065/1775=34, 6.0/1771=33...(10) HA LEU 45 - HB2 TYR 259 poor 16 79 20 - 4.2-03.1 HA MET 98 - HB2 TYR 59 far 0 81 0 - 9.8-53.8 Violated in 13 structures by 2.13 A. Peak 1780 from c13no.peaks (4.56, 2.58, 41.22 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.89: HA LEU 45 + HB3 ASP 44 OK 69 75 100 93 3.7-5.6 3.0/784=62, ~2153=43, 6.5=31, 2665/7.1=23...(6) HA LEU 45 + HB3 TYR 59 OK 65 93 73 97 4.0-15.4 1779/1.8=67, ~94=35, 6.0/1770=27, 2065/2547=26...(11) HA LEU 45 - HB3 TYR 259 far 16 93 18 - 3.3-03.0 HA LEU 45 - HB3 ASP 244 far 4 75 5 - 5.3-05.4 HA MET 98 - HB3 ASP 244 far 2 76 3 - 2.3-55.9 HA MET 98 - HB3 TYR 59 far 0 94 0 - 8.8-55.0 Violated in 1 structures by 0.01 A. Peak 1781 from c13no.peaks (4.72, 2.89, 39.28 ppm; 3.50 A): 2 out of 11 assignments used, quality = 0.92: * HA ASN 38 + HB2 ASN 38 OK 87 87 100 100 2.3-3.0 3.0=100 HA PHE 60 + HB3 ASN 65 OK 40 73 65 84 3.6-6.6 3.7/2558=43, 887/1523=25, 3.6/2259=22, ~1699=21...(7) HA PHE 60 - HB3 ASN 265 far 5 73 8 - 4.7-03.1 HA PHE 60 - HB2 ASN 38 far 0 93 0 - 6.6-23.6 HA TYR 59 - HB3 ASN 65 far 0 72 0 - 6.7-10.4 HA ASN 38 - HB2 ASN 238 far 0 87 0 - 7.5-12.9 HA ASN 38 - HB3 TYR 301 far 0 86 0 - 7.5-45.2 HA TYR 59 - HB3 ASN 265 far 0 72 0 - 7.6-05.6 HA ASN 38 - HB3 ASN 65 far 0 66 0 - 7.9-23.9 HA ASN 38 - HB3 TYR 101 far 0 86 0 - 8.0-67.3 HA TYR 59 - HB2 ASN 38 far 0 93 0 - 9.3-26.0 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (4.72, 2.77, 39.28 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.86: * HA ASN 38 + HB3 ASN 38 OK 86 86 100 100 2.2-3.0 3.0=100 HA PHE 60 - HB3 ASN 38 far 0 92 0 - 7.0-22.9 HA ASN 38 - HB3 ASN 238 far 0 86 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (7.81, 2.89, 39.28 ppm; 3.66 A): 2 out of 12 assignments used, quality = 0.98: * HD21 ASN 38 + HB2 ASN 38 OK 92 92 100 100 2.1-3.5 3.5=100 H VAL 102 + HB3 TYR 101 OK 81 84 100 96 2.1-4.7 1/3.0=63, 4.4=57, 1516/1.8=51, 4.6/80=36...(6) HD21 ASN 38 - HB2 ASN 238 far 5 92 5 - 4.1-11.8 HD21 ASN 38 - HB3 ASN 65 far 0 67 0 - 5.9-23.9 H VAL 102 - HB3 TYR 301 far 0 84 0 - 7.3-86.9 H VAL 102 - HB2 ASN 38 far 0 84 0 - 7.5-68.6 H SER 72 - HB2 ASN 38 far 0 74 0 - 9.0-35.3 H LEU 79 - HB3 TYR 301 far 0 56 0 - 9.1-65.2 H LEU 79 - HB2 ASN 38 far 0 55 0 - 9.2-40.9 H LEU 79 - HB3 ASN 265 far 0 37 0 - 9.3-90.7 H SER 72 - HB3 TYR 101 far 0 74 0 - 9.7-48.2 H SER 72 - HB3 ASN 65 far 0 51 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (7.81, 2.77, 39.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.92: * HD21 ASN 38 + HB3 ASN 38 OK 92 92 100 100 2.1-3.6 3.5=100 HD21 ASN 38 - HB3 ASN 238 far 2 92 3 - 4.6-12.3 H VAL 102 - HB3 ASN 38 far 0 84 0 - 9.0-69.6 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (6.96, 2.89, 39.28 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.92: * HD22 ASN 38 + HB2 ASN 38 OK 92 92 100 100 3.4-4.1 3.5=100 HD22 ASN 38 - HB2 ASN 238 far 2 92 3 - 4.1-12.4 HD2 HIS 51 - HB3 ASN 65 far 0 64 0 - 5.8-12.2 HD22 ASN 38 - HB3 ASN 65 far 0 72 0 - 6.2-24.6 HD2 HIS 51 - HB3 ASN 265 far 0 64 0 - 7.0-03.0 HD22 ASN 38 - HB3 TYR 301 far 0 91 0 - 9.8-46.1 HD2 HIS 51 - HB2 ASN 38 far 0 83 0 - 9.8-25.9 Violated in 3 structures by 0.00 A. Peak 1786 from c13no.peaks (6.96, 2.77, 39.28 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.91: * HD22 ASN 38 + HB3 ASN 38 OK 91 91 100 100 2.2-4.1 3.5=100 HD22 ASN 38 - HB3 ASN 238 far 2 91 3 - 3.8-12.9 HD2 HIS 51 - HB3 ASN 38 far 0 82 0 - 9.4-26.5 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (8.50, 2.89, 39.28 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.92: * H ASN 38 + HB2 ASN 38 OK 92 92 100 100 2.1-3.8 343=92, 338/1.8=82, 336/4.4=41, 5.0/1815=21...(10) H PHE 60 - HB3 ASN 65 far 0 63 0 - 5.6-8.4 H ASN 38 - HB2 ASN 238 far 0 92 0 - 6.2-12.2 H PHE 60 - HB3 ASN 265 far 0 63 0 - 6.4-04.2 H PHE 60 - HB2 ASN 38 far 0 83 0 - 6.9-25.5 H ASN 38 - HB3 ASN 65 far 0 72 0 - 7.1-24.1 H ASN 38 - HB3 TYR 101 far 0 91 0 - 7.4-66.1 H ASP 74 - HB2 ASN 38 far 0 93 0 - 8.5-40.4 H ASN 38 - HB3 TYR 301 far 0 91 0 - 8.6-43.1 Violated in 3 structures by 0.00 A. Peak 1788 from c13no.peaks (8.50, 2.77, 39.28 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.92: * H ASN 38 + HB3 ASN 38 OK 92 92 100 100 2.2-3.8 338=98, 1787/1.8=79, 336/4.4=45, 1530/5.8=23...(9) H ASN 38 - HB3 ASN 238 far 0 92 0 - 6.6-12.7 H PHE 60 - HB3 ASN 38 far 0 82 0 - 7.9-24.9 Violated in 1 structures by 0.01 A. Peak 1789 from c13no.peaks (8.22, 2.89, 39.28 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.92: * H TYR 101 + HB3 TYR 101 OK 92 92 100 100 2.3-3.3 3.8=100 H GLU 40 - HB2 ASN 38 poor 18 74 25 - 2.1-7.4 H TYR 101 - HB2 ASN 38 far 2 91 3 - 4.0-64.9 H GLU 40 - HB2 ASN 238 far 2 74 3 - 5.1-12.4 H GLU 40 - HB3 TYR 101 far 0 74 0 - 5.7-67.9 H TYR 101 - HB3 TYR 301 far 0 92 0 - 6.2-86.2 H GLU 93 - HB3 TYR 101 far 0 92 0 - 7.7-27.2 H GLU 93 - HB2 ASN 238 far 0 92 0 - 7.8-69.4 H GLU 40 - HB3 ASN 65 far 0 51 0 - 8.1-21.7 H GLU 93 - HB2 ASN 38 far 0 92 0 - 8.4-57.8 H GLU 40 - HB3 TYR 301 far 0 74 0 - 9.2-44.6 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (7.40, 2.89, 39.28 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.66: * H ASP 62 + HB3 ASN 65 OK 66 66 100 100 2.4-4.8 1792/1.8=83, 1523=83, 422/3.9=57, 1591/2533=51...(11) H ASP 62 - HB2 ASN 38 far 8 84 10 - 3.9-23.2 H ASP 62 - HB3 ASN 265 far 2 66 3 - 5.7-04.1 Violated in 1 structures by 0.02 A. Peak 1792 from c13no.peaks (7.40, 2.74, 39.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.59: * H ASP 62 + HB2 ASN 65 OK 59 63 95 98 2.4-6.1 1523/1.8=78, 422/416=55, 880=49, 4.6/464=37...(7) H ASP 62 - HB2 ASN 265 far 0 63 0 - 6.3-04.3 Violated in 5 structures by 0.20 A. Peak 1799 from c13no.peaks (8.68, 2.89, 39.28 ppm; 4.63 A): 1 out of 9 assignments used, quality = 0.71: * HD21 ASN 65 + HB3 ASN 65 OK 71 71 100 100 2.1-4.0 3.5=100 HD21 ASN 65 - HB3 ASN 265 far 7 71 10 - 4.8-05.8 HD21 ASN 65 - HB2 ASN 38 far 4 89 5 - 2.5-24.1 H ARG 52 - HB3 ASN 65 far 2 74 3 - 5.0-11.8 H CYS 53 - HB3 ASN 65 far 0 38 0 - 6.7-10.9 H CYS 53 - HB3 ASN 265 far 0 38 0 - 8.0-01.7 H ARG 52 - HB3 ASN 265 far 0 74 0 - 8.2-02.4 H CYS 53 - HB3 TYR 101 far 0 49 0 - 9.5-53.3 H ARG 52 - HB2 ASN 38 far 0 92 0 - 9.6-30.1 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (8.68, 2.76, 39.28 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.47: * HD21 ASN 65 + HB2 ASN 65 OK 47 47 100 100 2.1-4.0 3.5=100 HD21 ASN 65 - HB2 ASN 265 far 2 47 5 - 5.5-05.9 HD21 ASN 65 - HB3 ASN 38 far 2 69 3 - 3.3-24.2 H ARG 52 - HB2 ASN 65 far 1 50 3 - 3.8-11.9 H CYS 53 - HB2 ASN 65 far 0 24 0 - 6.3-11.3 H ARG 52 - HB2 ASN 265 far 0 50 0 - 8.0-01.8 H CYS 53 - HB2 ASN 265 far 0 24 0 - 8.2-01.1 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (7.26, 2.75, 39.28 ppm; 4.48 A): 1 out of 10 assignments used, quality = 0.51: * H LEU 66 + HB2 ASN 65 OK 51 51 100 100 2.5-4.2 4.4=100 H LEU 66 - HB2 ASN 265 far 1 51 3 - 5.9-06.1 H LEU 50 - HB2 ASN 65 far 0 32 0 - 6.2-13.7 H LEU 50 - HB2 ASN 265 far 0 32 0 - 6.5-02.3 H LEU 66 - HB3 ASN 38 far 0 42 0 - 7.5-27.1 H ARG 58 - HB2 ASN 65 far 0 65 0 - 8.1-12.0 H LEU 50 - HB3 ASN 38 far 0 26 0 - 8.2-25.3 H LEU 50 - HB3 ASN 238 far 0 26 0 - 8.4-09.4 H ARG 58 - HB2 ASN 265 far 0 65 0 - 9.0-01.6 H ARG 58 - HB3 ASN 38 far 0 53 0 - 9.7-27.4 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (7.24, 2.92, 39.28 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: H LEU 66 + HB2 ASN 38 far 0 51 0 - 7.5-26.2 H ARG 58 + HB3 TYR 101 far 0 47 0 - 9.0-53.1 Violated in 20 structures by 13.83 A. Peak 1803 from c13no.peaks (6.83, 3.07, 38.95 ppm; 4.27 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 89 + HB3 TYR 87 far 4 59 8 - 4.5-13.1 HE ARG 94 + HB3 TYR 87 far 1 39 3 - 5.7-21.5 HE22 GLN 81 + HB3 TYR 87 far 0 39 0 - 5.9-21.4 HE22 GLN 89 + HB3 TYR 287 far 0 59 0 - 8.0-01.7 HE22 GLN 81 + HB3 TYR 287 far 0 39 0 - 8.2-01.5 HE ARG 94 + HB3 TYR 287 far 0 39 0 - 9.4-93.6 Violated in 20 structures by 4.64 A. Peak 1804 from c13no.peaks (6.97, 3.07, 38.95 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: HD2 HIS 51 + HB3 TYR 287 far 1 38 3 - 2.8-78.7 HD2 HIS 51 + HB3 TYR 87 far 0 38 0 - 8.1-38.4 Violated in 19 structures by 18.92 A. Peak 1805 from c13no.peaks (7.12, 3.07, 38.95 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.61: * QD TYR 87 + HB3 TYR 87 OK 61 61 100 100 2.3-2.6 2.5=100 HD2 HIS 75 - HB3 TYR 87 far 0 60 0 - 7.1-24.8 QD TYR 87 - HB3 TYR 287 far 0 61 0 - 7.5-83.2 HD2 HIS 75 - HB3 TYR 287 far 0 60 0 - 9.6-90.6 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (7.24, 3.07, 38.95 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: H LEU 66 + HB3 TYR 287 far 0 63 0 - 7.5-80.4 H LEU 66 + HB3 TYR 87 far 0 63 0 - 8.5-34.9 Violated in 20 structures by 18.71 A. Peak 1810 from c13no.peaks (8.17, 3.07, 38.95 ppm; 3.30 A): 1 out of 7 assignments used, quality = 0.59: * H SER 88 + HB3 TYR 87 OK 59 63 100 93 2.3-3.6 956=60, 951/3.0=51, 75/2.5=32, 4.6/250=28...(7) H ALA 92 - HB3 TYR 87 far 4 52 8 - 2.7-13.7 H GLU 91 - HB3 TYR 87 far 1 54 3 - 2.2-10.1 H GLU 91 - HB3 TYR 287 far 1 54 3 - 4.6-99.1 H SER 88 - HB3 TYR 287 far 0 63 0 - 5.4-02.5 H ALA 92 - HB3 TYR 287 far 0 52 0 - 5.7-97.4 H GLY 97 - HB3 TYR 87 far 0 59 0 - 6.1-21.3 Violated in 16 structures by 0.14 A. Peak 1812 from c13no.peaks (8.47, 3.07, 38.95 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: H GLU 90 + HB3 TYR 87 poor 14 63 23 - 2.9-9.7 H GLU 90 + HB3 TYR 287 far 3 63 5 - 4.3-00.9 H GLY 99 + HB3 TYR 87 far 0 43 0 - 9.1-28.4 Violated in 20 structures by 2.98 A. Peak 1813 from c13no.peaks (2.05, 3.06, 38.92 ppm; 4.23 A): 0 out of 10 assignments used, quality = 0.00: HB2 GLU 85 + HB3 TYR 87 poor 16 45 35 - 3.0-9.8 * HB3 GLU 91 + HB3 TYR 87 far 7 58 13 - 4.4-12.2 HB3 GLU 93 + HB3 TYR 87 far 3 68 5 - 4.7-14.5 HB3 GLU 90 + HB3 TYR 87 far 3 41 8 - 2.5-11.5 HB3 GLU 91 + HB3 TYR 287 far 1 58 3 - 4.4-98.5 HB3 GLU 90 + HB3 TYR 287 far 1 41 3 - 4.5-02.2 HB2 GLU 85 + HB3 TYR 287 far 0 45 0 - 6.0-00.7 HG3 ARG 78 + HB3 TYR 87 far 0 55 0 - 9.4-24.2 HG3 ARG 78 + HB3 TYR 287 far 0 55 0 - 9.4-97.5 HB3 GLU 93 + HB3 TYR 287 far 0 68 0 - 9.8-95.6 Violated in 14 structures by 0.96 A. Peak 1814 from c13no.peaks (1.46, 3.06, 38.92 ppm; 4.80 A): 1 out of 17 assignments used, quality = 0.29: * QB ALA 92 + HB3 TYR 87 OK 29 74 43 93 3.2-12.8 271/2.5=79, 238/4.5=59, 2339/8.8=9, ~75=6 QB ALA 92 - HB3 TYR 287 far 7 74 10 - 4.0-62.0 HG2 LYS 80 - HB3 TYR 87 far 5 68 8 - 4.6-19.7 HB2 LEU 79 - HB3 TYR 287 far 3 70 5 - 5.0-92.6 QB ALA 96 - HB3 TYR 87 far 3 61 5 - 4.3-17.3 HG3 LYS 67 - HB3 TYR 87 far 3 61 5 - 5.9-32.7 HB2 LEU 79 - HB3 TYR 87 far 2 70 3 - 6.3-20.6 HG3 LYS 80 - HB3 TYR 87 far 2 61 3 - 6.0-18.0 HD2 LYS 80 - HB3 TYR 287 far 1 53 3 - 5.2-95.5 HD2 LYS 80 - HB3 TYR 87 far 1 53 3 - 5.8-19.1 HG3 LYS 80 - HB3 TYR 287 far 0 61 0 - 6.9-97.4 HG3 LYS 67 - HB3 TYR 287 far 0 61 0 - 7.3-84.1 HG2 LYS 80 - HB3 TYR 287 far 0 68 0 - 7.6-98.5 HG2 ARG 78 - HB3 TYR 87 far 0 49 0 - 7.9-24.2 QB ALA 55 - HB3 TYR 287 far 0 41 0 - 8.7-58.1 HB3 ARG 52 - HB3 TYR 287 far 0 56 0 - 8.7-83.4 QB ALA 55 - HB3 TYR 87 far 0 41 0 - 9.4-26.8 Violated in 11 structures by 2.21 A. Peak 1815 from c13no.peaks (2.02, 2.89, 39.28 ppm; 4.76 A): 1 out of 21 assignments used, quality = 0.80: HG2 PRO 37 + HB2 ASN 38 OK 80 93 98 88 3.1-5.7 5.0/1787=54, 2050/6.1=36, 7.1=30, 7.4/2496=16...(7) HG3 PRO 43 - HB2 ASN 38 poor 17 93 30 60 3.6-14.5 763/6.2=40, 760/6.6=33 HG3 PRO 43 - HB2 ASN 238 far 7 93 8 - 5.1-05.8 HB3 PRO 43 - HB2 ASN 38 far 7 93 8 - 5.1-16.3 HB3 PRO 43 - HB2 ASN 238 far 5 93 5 - 3.3-04.2 HG2 PRO 37 - HB3 TYR 101 far 2 92 3 - 6.2-66.1 HB3 GLU 91 - HB3 TYR 101 far 2 90 3 - 5.1-30.1 HG3 PRO 46 - HB2 ASN 238 far 2 89 3 - 6.1-08.7 HG2 PRO 37 - HB2 ASN 238 far 0 93 0 - 6.4-10.7 HG3 PRO 46 - HB3 ASN 65 far 0 69 0 - 6.5-15.4 HG3 PRO 46 - HB3 ASN 265 far 0 69 0 - 7.3-03.8 HG3 PRO 46 - HB2 ASN 38 far 0 89 0 - 7.5-21.9 HB3 GLU 90 - HB3 TYR 101 far 0 92 0 - 7.7-32.8 HG2 PRO 37 - HB3 ASN 65 far 0 73 0 - 7.9-25.7 HG3 ARG 78 - HB3 TYR 301 far 0 91 0 - 8.0-67.3 HG2 PRO 37 - HB3 TYR 301 far 0 92 0 - 8.5-42.1 HG3 ARG 78 - HB3 TYR 101 far 0 91 0 - 9.0-43.1 HB3 GLU 91 - HB2 ASN 38 far 0 91 0 - 9.4-63.0 HB3 PRO 43 - HB3 TYR 301 far 0 92 0 - 9.4-42.1 HB3 PRO 43 - HB3 TYR 101 far 0 92 0 - 9.6-65.0 HB3 GLU 90 - HB3 ASN 265 far 0 73 0 - 9.9-76.8 Violated in 13 structures by 0.28 A. Peak 1817 from c13no.peaks (4.30, 1.82, 38.63 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 1818 from c13no.peaks (7.97, 1.82, 38.63 ppm; 3.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 1822 from c13no.peaks (8.34, 2.71, 41.21 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: H TYR 59 + HB2 ASP 44 far 0 57 0 - 5.5-20.2 H TYR 59 + HB2 ASP 244 far 0 57 0 - 8.5-99.5 Reference assignment not found: H ASP 44 - HB2 ASP 44 Violated in 20 structures by 7.16 A. Peak 1824 from c13no.peaks (8.22, 2.74, 41.30 ppm; 3.47 A): 0 out of 4 assignments used, quality = 0.00: H GLU 93 + HB2 ASP 244 far 0 90 0 - 6.8-70.8 H GLU 40 + HB2 ASP 244 far 0 79 0 - 6.9-06.9 H TYR 101 + HB2 ASP 244 far 0 92 0 - 9.0-48.2 H GLU 40 + HB2 ASP 44 far 0 79 0 - 9.3-13.6 Violated in 20 structures by 7.66 A. Peak 1825 from c13no.peaks (8.22, 2.69, 41.27 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 1826 from c13no.peaks (8.38, 2.65, 30.78 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HE1 HIS 69 - HB2 CYS 56 Peak 1827 from c13no.peaks (8.50, 2.74, 41.30 ppm; 4.03 A): 0 out of 3 assignments used, quality = 0.00: H ASN 38 + HB2 ASP 244 far 0 92 0 - 6.9-09.6 H ASN 38 + HB2 ASP 44 far 0 92 0 - 7.3-17.1 H PHE 60 + HB2 ASP 44 far 0 85 0 - 7.7-18.0 Violated in 20 structures by 5.21 A. Peak 1828 from c13no.peaks (8.51, 2.68, 41.27 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 1829 from c13no.peaks (7.53, 2.92, 40.57 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.80: * H HIS 75 + HB3 ASP 74 OK 80 80 100 100 2.7-4.2 4.4=98, 309/314=66, 517/6.9=23, 519/6.9=21...(7) H ARG 78 - HB3 ASP 74 poor 19 85 23 - 5.2-6.8 HE21 GLN 81 - HB3 ASP 274 far 0 82 0 - 9.4-05.4 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (7.53, 2.74, 40.57 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.74: * H HIS 75 + HB2 ASP 74 OK 74 74 100 100 2.2-3.8 4.4=100 H ARG 78 - HB2 ASP 74 poor 13 79 55 31 4.5-7.3 768/6.0=17, 614/7.5=9, 4.2/1834=8 HE21 GLN 81 - HB2 ASP 274 far 0 76 0 - 8.3-05.0 H HIS 75 - HB2 ASP 274 far 0 74 0 - 9.5-08.0 HE21 GLN 81 - HB2 ASP 74 far 0 76 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (8.50, 2.74, 40.57 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.79: * H ASP 74 + HB2 ASP 74 OK 79 79 100 100 2.1-3.2 323=100, 314/1.8=79, 309/4.4=38, 2308/1834=19...(8) H ASP 74 - HB2 ASP 274 far 0 79 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (8.51, 2.92, 40.57 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.84: * H ASP 74 + HB3 ASP 74 OK 84 84 100 100 2.1-3.2 4.0=100 H ASP 74 - HB3 ASP 274 far 0 84 0 - 9.5-09.4 Violated in 0 structures by 0.00 A. Peak 1833 from c13no.peaks (1.91, 2.91, 40.66 ppm; 4.45 A): 3 out of 13 assignments used, quality = 0.87: HB3 LYS 73 + HB3 ASP 74 OK 77 89 93 93 3.7-5.8 2308/314=67, 1834/1.8=40, 1440/6.1=28, 7.0=25...(7) HB3 HIS 75 + HB3 ASP 74 OK 31 71 53 83 4.4-6.8 4.0/1829=50, 6.9=27, 6.9/314=26, 1834/1.8=24...(6) * HB3 LYS 77 + HB3 ASP 74 OK 20 90 80 28 4.2-6.6 302/314=14, 1834/1.8=12, 519/4.4=3, 607/7.5=2 HB VAL 102 - HB3 ASP 274 far 4 73 5 - 3.6-66.7 HB2 ARG 78 - HB3 ASP 74 far 2 74 3 - 5.8-9.1 HB VAL 102 - HB3 ASP 74 far 0 73 0 - 6.3-49.2 HB3 LYS 76 - HB3 ASP 74 far 0 86 0 - 7.0-9.0 HB3 LYS 73 - HB3 ASP 274 far 0 89 0 - 7.1-08.8 HB3 LYS 67 - HB3 ASP 74 far 0 81 0 - 8.4-15.3 HB3 HIS 75 - HB3 ASP 274 far 0 71 0 - 8.5-06.4 HB3 LYS 76 - HB3 ASP 274 far 0 86 0 - 8.8-05.8 HB2 LYS 80 - HB3 ASP 74 far 0 87 0 - 8.9-11.5 HB3 LYS 80 - HB3 ASP 74 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (1.91, 2.74, 40.61 ppm; 4.55 A): 3 out of 15 assignments used, quality = 0.88: HB3 LYS 73 + HB2 ASP 74 OK 73 78 100 94 4.3-5.9 2308/323=70, 1833/1.8=49, 1440/6.1=30, 7.0=27...(6) HB3 HIS 75 + HB2 ASP 74 OK 44 60 95 77 4.4-6.2 519/4.4=34, 6.9=29, 6.9/323=28, 1833/1.8=19...(6) * HB3 LYS 77 + HB2 ASP 74 OK 21 78 78 35 3.9-6.5 302/323=14, 1833/1.8=13, 4.2/1830=8, 519/4.4=3 HB2 ARG 78 - HB2 ASP 74 far 8 63 13 - 4.9-10.0 HB VAL 102 - HB2 ASP 274 far 2 62 3 - 2.4-68.5 HB VAL 102 - HB2 ASP 74 far 2 62 3 - 5.1-49.0 HB3 LYS 73 - HB2 ASP 274 far 0 78 0 - 6.2-10.6 HB3 LYS 76 - HB2 ASP 74 far 0 75 0 - 6.9-9.0 HB3 LYS 67 - HB2 ASP 74 far 0 69 0 - 7.1-14.8 HB3 LYS 76 - HB2 ASP 274 far 0 75 0 - 7.9-06.5 HB3 HIS 75 - HB2 ASP 274 far 0 60 0 - 8.1-06.6 HB2 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.2-11.6 HB3 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.6-11.5 HB3 LYS 67 - HB2 ASP 274 far 0 69 0 - 9.6-01.9 HB3 LYS 77 - HB2 ASP 274 far 0 78 0 - 9.7-06.6 Violated in 2 structures by 0.01 A. Peak 1836 from c13no.peaks (2.37, 3.07, 40.32 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.56: HB3 ASP 42 + HB3 PHE 41 OK 56 65 88 98 5.5-6.8 499/500=69, 1711/3.0=50, ~1712=50, 6.6=46...(7) HB2 PRO 43 - HB3 PHE 41 poor 16 50 33 - 4.0-8.5 HB2 PRO 43 - HB3 PHE 241 far 1 50 3 - 6.5-01.7 HB3 ASP 42 - HB3 PHE 241 far 0 65 0 - 6.7-07.1 Violated in 20 structures by 1.00 A. Peak 1837 from c13no.peaks (8.13, 2.39, 42.14 ppm; 3.78 A): 1 out of 9 assignments used, quality = 0.84: * H ASP 42 + HB3 ASP 42 OK 84 85 100 99 2.1-3.8 4.0=86, 1713/1.8=73, 3.6/1711=29, 504/1995=27...(8) H GLY 48 - HB3 ASP 42 far 15 85 18 - 3.7-12.7 H GLY 48 - HB3 ASP 242 far 4 85 5 - 3.7-05.0 H SER 100 - HB3 ASP 42 far 0 91 0 - 6.1-65.7 H THR 68 - HB3 ASP 242 far 0 93 0 - 7.9-96.6 H ASP 42 - HB3 ASP 242 far 0 85 0 - 9.1-07.7 H SER 100 - HB3 ASP 242 far 0 91 0 - 9.1-52.4 H MET 98 - HB3 ASP 42 far 0 92 0 - 9.6-58.7 H ALA 95 - HB3 ASP 242 far 0 93 0 - 9.6-66.8 Violated in 1 structures by 0.00 A. Peak 1838 from c13no.peaks (8.23, 2.38, 36.49 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1839 from c13no.peaks (8.56, 2.27, 36.40 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 1841 from c13no.peaks (8.21, 2.30, 36.41 ppm; 3.35 A): 2 out of 13 assignments used, quality = 0.94: * H GLU 93 + HG2 GLU 93 OK 77 88 95 92 1.9-4.9 3.0/1536=53, 295/3.0=50, 5.0=31, 300/5.2=23...(8) H GLU 85 + HG3 GLU 85 OK 75 86 100 88 1.9-4.1 2192/3.0=48, 903=46, 900/3.0=40, 899/7.0=9...(7) H GLU 91 - HG2 GLU 93 poor 18 60 30 - 2.9-10.2 H ALA 92 - HG2 GLU 93 poor 13 64 33 61 2.8-7.5 4.6/941=26, 6.3/234=15, 2.9/573=15, 49/6.4=11...(7) H GLU 91 - HG3 GLU 85 far 4 56 8 - 3.4-15.9 H ALA 92 - HG3 GLU 85 far 3 61 5 - 2.4-17.2 H GLU 93 - HG3 GLU 85 far 2 85 3 - 2.6-17.9 H GLU 93 - HG3 GLU 285 far 2 85 3 - 4.8-93.0 H ALA 92 - HG3 GLU 285 far 0 61 0 - 5.0-91.8 H GLU 91 - HG3 GLU 285 far 0 56 0 - 5.0-93.1 H TYR 101 - HG2 GLU 93 far 0 94 0 - 6.8-28.0 H GLU 85 - HG2 GLU 93 far 0 89 0 - 7.5-20.3 H GLU 85 - HG2 GLU 293 far 0 89 0 - 7.8-94.5 Violated in 2 structures by 0.01 A. Peak 1842 from c13no.peaks (8.21, 2.18, 36.40 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.93: * H GLU 40 + HG3 GLU 40 OK 93 94 100 99 2.2-4.3 1533/3.0=73, 277/3.0=68, 4.8=65, 271/3.9=38...(9) H TYR 101 - HG3 GLU 40 far 2 99 3 - 3.8-70.0 H GLU 40 - HG3 GLU 240 far 2 94 3 - 4.0-12.4 H TYR 101 - HG3 GLU 240 far 0 99 0 - 9.2-48.4 Violated in 5 structures by 0.03 A. Peak 1843 from c13no.peaks (8.63, 2.45, 34.10 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 1844 from c13no.peaks (8.53, 2.40, 34.00 ppm; 4.18 A): 2 out of 9 assignments used, quality = 1.00: H GLN 89 + HG2 GLN 89 OK 93 95 100 98 2.0-5.2 61/3.0=70, 5.0=59, 65/1.8=37, 2.9/263=36...(11) * H GLN 89 + HG3 GLN 89 OK 93 95 100 98 2.2-5.1 61/3.0=70, 5.0=59, 65/1.8=37, 2.9/263=36...(11) H GLN 89 - HG2 GLN 289 far 2 95 3 - 3.4-04.0 H GLN 89 - HG2 GLN 81 far 2 95 3 - 5.5-23.1 H GLN 89 - HG3 GLN 289 far 2 95 3 - 4.1-03.5 H GLN 89 - HG2 GLN 281 far 0 95 0 - 6.3-96.9 H ASN 38 - HG2 GLN 89 far 0 80 0 - 6.3-58.2 H ASN 38 - HG3 GLN 89 far 0 80 0 - 7.5-58.8 H ASP 74 - HG2 GLN 81 far 0 71 0 - 9.6-14.3 Violated in 4 structures by 0.01 A. Peak 1845 from c13no.peaks (8.45, 2.44, 33.76 ppm; 3.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 1846 from c13no.peaks (8.40, 2.11, 33.48 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 1847 from c13no.peaks (8.24, 2.15, 33.04 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.44: * H GLU 85 + HB VAL 84 OK 44 44 100 100 1.8-4.2 907=97, 906/2.1=78, 899/3.0=76, 559/3.9=51...(7) H TYR 101 - HB3 MET 98 far 1 56 3 - 5.4-10.5 H TYR 101 - HB3 MET 298 far 0 56 0 - 5.8-87.4 H GLU 85 - HB VAL 284 far 0 44 0 - 6.9-99.9 H GLU 93 - HB VAL 284 far 0 46 0 - 7.7-90.9 H GLU 93 - HB VAL 84 far 0 46 0 - 8.1-21.0 H GLU 93 - HB3 MET 98 far 0 77 0 - 8.3-17.8 Violated in 10 structures by 0.01 A. Peak 1848 from c13no.peaks (8.15, 2.19, 33.10 ppm; 4.33 A): 2 out of 17 assignments used, quality = 0.61: * H MET 98 + HB3 MET 98 OK 50 50 100 100 2.4-4.0 3.9=100 H SER 100 + HB3 MET 98 OK 23 76 53 57 3.8-7.4 377/4.7=46, 7.5=19 H GLY 97 - HB3 MET 98 poor 7 64 48 22 3.9-7.3 7.2=22 H TYR 87 - HB VAL 84 far 6 74 8 - 4.8-10.4 H SER 100 - HB3 MET 298 far 2 76 3 - 5.8-89.9 H ALA 95 - HB VAL 284 far 0 73 0 - 6.2-89.4 H GLY 97 - HB3 MET 298 far 0 64 0 - 6.6-93.0 H THR 68 - HB VAL 284 far 0 50 0 - 6.9-88.5 H ALA 95 - HB3 MET 98 far 0 75 0 - 7.0-13.1 H SER 88 - HB VAL 84 far 0 44 0 - 7.4-13.0 H GLY 97 - HB VAL 84 far 0 63 0 - 7.6-28.1 H MET 98 - HB3 MET 298 far 0 50 0 - 8.4-95.1 H GLY 48 - HB3 MET 298 far 0 38 0 - 8.8-53.6 H TYR 87 - HB VAL 284 far 0 74 0 - 9.1-96.5 H ASP 42 - HB3 MET 98 far 0 38 0 - 9.3-58.0 H MET 98 - HB VAL 84 far 0 48 0 - 9.5-31.3 H THR 68 - HB3 MET 98 far 0 52 0 - 9.6-46.7 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (8.63, 2.34, 32.14 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 1853 from c13no.peaks (8.16, 2.22, 32.02 ppm; 4.34 A): 1 out of 10 assignments used, quality = 0.82: * H TYR 87 + HB3 PRO 86 OK 82 82 100 100 3.1-4.3 3.9=100 H GLY 97 - HB3 PRO 86 far 2 90 3 - 5.1-24.0 H TYR 87 - HB3 PRO 286 far 2 82 3 - 4.2-02.9 H SER 88 - HB3 PRO 286 far 2 77 3 - 4.5-01.2 H SER 88 - HB3 PRO 86 far 2 77 3 - 5.5-7.5 H ALA 95 - HB3 PRO 86 far 0 79 0 - 5.9-19.0 H SER 100 - HB3 PRO 46 far 0 64 0 - 7.7-60.5 H ALA 95 - HB3 PRO 286 far 0 79 0 - 7.7-92.8 H SER 100 - HB3 PRO 86 far 0 82 0 - 7.9-33.1 H GLY 97 - HB3 PRO 286 far 0 90 0 - 9.9-86.2 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.53, 2.09, 30.28 ppm; 4.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 1856 from c13no.peaks (8.23, 2.09, 30.03 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 1857 from c13no.peaks (8.06, 2.09, 29.95 ppm; 4.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 1858 from c13no.peaks (8.53, 2.12, 29.20 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.42: * H GLN 89 + HB3 GLN 89 OK 42 42 100 99 2.4-3.6 4.0=93, 4.6/1859=38, 1844/3.0=26, 1844/3.0=26...(9) H GLN 89 - HB3 GLN 289 far 0 42 0 - 5.8-04.8 H ASN 38 - HB3 GLN 89 far 0 29 0 - 8.0-56.4 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (8.47, 2.12, 29.27 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.49: H GLU 90 + HB3 GLN 89 OK 49 54 100 90 1.8-4.7 4.7=51, 4.6/1858=34, 2340/3.0=32, 1536/3.0=23...(7) H GLU 90 - HB3 GLN 289 far 0 54 0 - 8.3-03.8 Violated in 10 structures by 0.23 A. Peak 1860 from c13no.peaks (8.11, 2.17, 36.36 ppm; 4.77 A): 1 out of 8 assignments used, quality = 0.87: H PHE 41 + HG3 GLU 40 OK 87 87 100 100 2.6-5.0 931/3.9=74, 5.3=72, 937/3.0=70, 934/3.0=66...(9) H ASP 42 - HG3 GLU 40 poor 17 91 25 74 3.9-8.8 496/6.9=33, 500/7.8=23, 505/7.9=22, 7.8/1529=21 H PHE 41 - HG3 GLU 240 far 2 87 3 - 5.9-09.7 H GLY 48 - HG3 GLU 40 far 0 91 0 - 6.3-21.5 H GLY 48 - HG3 GLU 240 far 0 91 0 - 6.8-06.4 H ASP 42 - HG3 GLU 240 far 0 91 0 - 7.5-08.7 H MET 98 - HG3 GLU 40 far 0 85 0 - 8.2-60.2 H ALA 95 - HG3 GLU 40 far 0 51 0 - 9.4-55.2 Violated in 11 structures by 0.06 A. Peak 1862 from c13no.peaks (4.67, 2.39, 34.75 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 1863 from c13no.peaks (4.67, 2.05, 34.75 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 1864 from c13no.peaks (1.83, 2.05, 34.75 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 1865 from c13no.peaks (2.36, 2.05, 34.75 ppm; 3.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 1866 from c13no.peaks (5.04, 1.60, 34.45 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 52 + HB2 ARG 52 OK 94 94 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (5.05, 1.44, 34.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.76, 1.44, 34.45 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + HB3 ARG 52 far 0 60 0 - 9.3-27.8 Violated in 20 structures by 13.35 A. Peak 1869 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + HB2 ARG 52 far 0 57 0 - 8.1-27.3 Violated in 20 structures by 12.36 A. Peak 1870 from c13no.peaks (6.71, 1.44, 34.45 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.87: * QE TYR 59 + HB3 ARG 52 OK 74 82 90 100 1.9-7.5 2.2/91=88, 224=71, 1879/3.6=66, 2125/3.6=65...(12) QE PHE 60 + HB3 ARG 52 OK 49 80 65 94 2.2-6.7 ~300=43, 758/755=33, 1872/1.8=31, 152/7.2=25...(9) QE TYR 59 - HB3 ARG 252 far 0 82 0 - 7.8-81.2 Violated in 4 structures by 0.03 A. Peak 1871 from c13no.peaks (7.05, 1.44, 34.45 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.92: * QD TYR 59 + HB3 ARG 52 OK 82 84 98 100 2.5-5.9 90/1.8=88, 91=88, 2.2/224=77, 748/739=63...(12) QD PHE 60 + HB3 ARG 52 OK 53 57 98 96 2.0-6.3 300/3.0=51, 6.8/91=38, 2.2/1870=34, 1873/1.8=34...(10) QD TYR 59 - HB3 ARG 252 far 0 84 0 - 9.1-80.6 Violated in 1 structures by 0.01 A. Peak 1872 from c13no.peaks (6.71, 1.60, 34.45 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.87: * QE TYR 59 + HB2 ARG 52 OK 73 82 90 100 2.2-6.8 2.2/90=81, 224/1.8=79, 1879/3.6=68, 2125/3.6=67...(13) QE PHE 60 + HB2 ARG 52 OK 49 80 65 96 3.6-7.7 ~300=45, 758/756=33, 1870/1.8=32, 2.2/1873=28...(11) QE TYR 59 - HB2 ARG 252 far 0 82 0 - 6.9-82.0 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (7.05, 1.60, 34.45 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.91: * QD TYR 59 + HB2 ARG 52 OK 81 83 98 100 1.9-5.0 91/1.8=85, 90=79, ~224=62, 748/4.0=53...(11) QD PHE 60 + HB2 ARG 52 OK 50 56 95 94 2.2-6.3 300/3.0=45, 2.2/1872=30, 6.8/90=27, 1871/1.8=27...(11) QD TYR 59 - HB2 ARG 252 far 0 83 0 - 8.1-81.4 Violated in 0 structures by 0.00 A. Peak 1876 from c13no.peaks (0.93, 2.56, 43.16 ppm; 5.17 A): 4 out of 10 assignments used, quality = 1.00: * HG LEU 66 + HB2 PHE 60 OK 100 100 100 100 2.0-4.5 1895=99, 2640/2.5=80, 2.1/2281=77, ~113=73...(16) QD1 ILE 61 + HB2 PHE 60 OK 80 100 80 100 3.5-7.0 4.6/461=62, 5.5/881=50, 325/6.2=45, 6.9=42...(16) QD1 ILE 61 + HB2 PHE 260 OK 33 100 43 77 3.2-66.2 ~2629=15, 157/4.4=14, ~111=14, 114/2.5=14...(14) QD1 LEU 50 + HB2 PHE 60 OK 31 100 45 69 4.0-8.6 5.2/439=48, 301/8.9=18, 10/6.2=9, 4.5/2275=9...(8) HB2 ARG 58 - HB2 PHE 60 poor 19 63 30 - 4.9-8.8 QD1 LEU 50 - HB2 PHE 260 far 0 100 0 - 6.9-67.3 QG2 VAL 84 - HB2 PHE 260 far 0 85 0 - 8.4-53.5 HG LEU 66 - HB2 PHE 260 far 0 100 0 - 8.4-01.7 QD2 LEU 82 - HB2 PHE 260 far 0 67 0 - 8.7-59.4 HB2 ARG 58 - HB2 PHE 260 far 0 63 0 - 9.4-04.6 Violated in 0 structures by 0.00 A. Peak 1877 from c13no.peaks (0.24, 2.56, 43.16 ppm; 4.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 1878 from c13no.peaks (0.28, 3.09, 43.16 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 PHE 60 OK 100 100 100 100 3.2-4.7 113/2.5=98, 2281/1.8=78, 158/4.4=68, ~1895=65...(15) QD1 LEU 66 - HB3 PHE 260 far 0 100 0 - 7.0-67.2 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (6.72, 3.02, 44.03 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.45: * QE TYR 59 + HD3 ARG 52 OK 45 62 78 94 2.3-7.5 2125/1.8=72, 224/3.6=40, 221=35, 223/3.6=25...(6) QE PHE 60 - HD3 ARG 52 far 2 79 3 - 4.3-9.5 QE TYR 59 - HD3 ARG 252 far 0 62 0 - 8.7-81.5 Violated in 10 structures by 0.90 A. Peak 1880 from c13no.peaks (1.88, 3.85, 66.78 ppm; 3.56 A): 1 out of 18 assignments used, quality = 0.35: * HB3 LYS 67 + HA THR 64 OK 35 78 80 55 2.6-5.7 2.9/1881=45, 4.9/2631=12, 1512/3.6=8 HB VAL 102 - HA THR 264 far 2 87 3 - 4.8-58.3 HB3 LEU 66 - HA THR 64 far 0 92 0 - 5.1-6.8 HB3 LYS 76 - HA THR 64 far 0 67 0 - 5.1-18.7 HB3 LYS 76 - HA THR 264 far 0 67 0 - 6.7-96.6 HB3 HIS 75 - HA THR 64 far 0 89 0 - 7.1-15.3 HB3 ARG 94 - HA THR 264 far 0 93 0 - 7.2-74.7 HB3 GLU 85 - HA THR 64 far 0 59 0 - 7.5-32.5 HB2 ARG 78 - HA THR 64 far 0 86 0 - 7.8-18.7 HB2 ARG 78 - HA THR 264 far 0 86 0 - 8.1-95.0 HB3 LYS 67 - HA THR 264 far 0 78 0 - 8.1-07.9 HB2 GLU 40 - HA THR 64 far 0 74 0 - 8.3-27.9 HB3 GLU 85 - HA THR 264 far 0 59 0 - 8.8-82.4 HB3 ARG 71 - HA THR 64 far 0 90 0 - 9.0-12.6 HB3 ARG 71 - HA THR 264 far 0 90 0 - 9.2-08.3 HB3 ARG 94 - HA THR 64 far 0 93 0 - 9.5-45.5 HB3 LEU 66 - HA THR 264 far 0 92 0 - 9.8-06.3 HB3 HIS 75 - HA THR 264 far 0 89 0 - 10.0-01.4 Violated in 17 structures by 1.03 A. Peak 1881 from c13no.peaks (1.66, 3.85, 66.78 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.51: HG2 LYS 67 + HA THR 64 OK 51 59 100 86 2.5-4.4 2.9/1880=74, 3.7/2631=23, 725/6.9=18, 826/5.4=7...(7) HG2 LYS 67 - HA THR 264 far 0 59 0 - 6.8-09.1 HG3 LYS 76 - HA THR 64 far 0 74 0 - 7.1-19.1 HG3 LYS 73 - HA THR 64 far 0 94 0 - 8.1-17.5 HG3 LYS 76 - HA THR 264 far 0 74 0 - 8.2-97.4 Violated in 3 structures by 0.05 A. Peak 1882 from c13no.peaks (2.93, 3.85, 66.78 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.62: HB3 ASP 62 + HA THR 64 OK 62 97 70 92 4.7-7.0 2040/3.0=71, 236/3.0=44, 679/6.5=33, 412/3.6=20 HB3 ASP 62 - HA THR 264 far 0 97 0 - 7.0-07.6 HD2 ARG 58 - HA THR 264 far 0 75 0 - 7.1-07.0 HB3 HIS 69 - HA THR 64 far 0 58 0 - 7.9-9.2 HB3 HIS 69 - HA THR 264 far 0 58 0 - 9.2-05.1 HB2 CYS 53 - HA THR 64 far 0 97 0 - 9.3-13.0 HB2 TYR 59 - HA THR 264 far 0 58 0 - 9.6-03.0 Violated in 20 structures by 1.15 A. Peak 1885 from c13no.peaks (1.70, 3.80, 66.53 ppm; 4.49 A): 1 out of 9 assignments used, quality = 0.83: * HG2 ARG 71 + HA THR 68 OK 83 91 93 99 2.0-5.8 2.8/1888=73, 1.8/1886=72, 3.0/1887=57, 642/2478=50...(7) HD3 LYS 67 - HA THR 68 poor 20 96 23 92 3.2-7.0 714/4.8=49, ~857=33, 1980/5.8=31, ~995=28...(8) HG2 ARG 71 - HA THR 268 far 7 91 8 - 4.8-12.7 HD3 LYS 76 - HA THR 68 far 2 90 3 - 5.7-14.4 HG3 LYS 76 - HA THR 68 far 2 73 3 - 3.6-14.2 HG3 LYS 76 - HA THR 268 far 2 73 3 - 4.4-00.7 HG3 ARG 94 - HA THR 68 far 0 88 0 - 6.4-40.1 HD3 LYS 76 - HA THR 268 far 0 90 0 - 7.0-02.9 HD3 LYS 67 - HA THR 268 far 0 96 0 - 9.7-09.5 Violated in 14 structures by 0.21 A. Peak 1886 from c13no.peaks (1.85, 3.80, 66.53 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.84: * HG3 ARG 71 + HA THR 68 OK 79 96 88 93 2.0-5.5 2.8/1888=54, 1.8/1885=45, 3.0/1887=39, 1603/2478=35...(9) HB3 ARG 71 + HA THR 68 OK 23 88 28 93 2.5-6.3 1.8/1887=46, 3.7/1888=44, 3.8/2478=37, 3.0/1885=37...(10) HB3 ARG 71 - HA THR 268 far 4 88 5 - 3.9-11.5 HG3 ARG 71 - HA THR 268 far 0 96 0 - 5.9-11.2 HB3 LEU 66 - HA THR 68 far 0 85 0 - 7.1-7.5 HB3 ARG 94 - HA THR 68 far 0 83 0 - 8.1-40.7 Violated in 3 structures by 0.03 A. Peak 1887 from c13no.peaks (2.08, 3.80, 66.53 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.79: * HB2 ARG 71 + HA THR 68 OK 79 94 85 99 3.7-6.6 3.7/1888=69, 3.0/1886=65, 3.8/2478=62, 3.0/1885=59...(9) HB2 ARG 71 - HA THR 268 far 5 94 5 - 4.9-11.9 HB3 GLN 89 - HA THR 68 far 2 82 3 - 6.1-36.0 HB3 GLU 93 - HA THR 68 far 2 75 3 - 4.7-41.4 Violated in 15 structures by 0.85 A. Peak 1888 from c13no.peaks (3.22, 3.80, 66.53 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.54: * HD3 ARG 71 + HA THR 68 OK 54 82 73 92 2.0-6.4 2.8/1886=53, 2.8/1885=44, 3.7/1887=41, 647/2478=37...(6) HD3 ARG 71 - HA THR 268 far 8 82 10 - 3.2-12.5 HD3 ARG 94 - HA THR 68 far 0 73 0 - 6.6-41.9 HD3 ARG 78 - HA THR 68 far 0 83 0 - 7.0-16.5 HB3 CYS 56 - HA THR 68 far 0 66 0 - 7.0-13.1 Violated in 15 structures by 0.90 A. Peak 1889 from c13no.peaks (3.67, 3.80, 66.53 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 43 + HA THR 268 far 0 92 0 - 9.4-91.2 HA3 GLY 49 + HA THR 268 far 0 85 0 - 9.6-96.7 Violated in 20 structures by 91.95 A. Peak 1890 from c13no.peaks (4.12, 3.80, 66.53 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.88: * HB THR 68 + HA THR 68 OK 88 88 100 100 2.8-3.0 3.0=100 HA HIS 75 - HA THR 68 far 5 95 5 - 4.8-12.0 HB THR 68 - HA THR 268 far 2 88 3 - 4.9-10.6 HA HIS 75 - HA THR 268 far 0 95 0 - 6.4-02.6 HA ARG 78 - HA THR 68 far 0 96 0 - 6.9-17.5 HB THR 64 - HA THR 68 far 0 88 0 - 7.5-9.3 HA ALA 55 - HA THR 68 far 0 82 0 - 8.5-16.3 HA GLU 91 - HA THR 68 far 0 71 0 - 9.5-37.4 HA LYS 80 - HA THR 68 far 0 93 0 - 9.7-20.6 HB THR 64 - HA THR 268 far 0 88 0 - 9.9-08.3 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (4.24, 3.80, 66.53 ppm; 3.99 A): 1 out of 10 assignments used, quality = 0.90: HA HIS 69 + HA THR 68 OK 90 91 100 99 4.6-4.8 5.4=41, 3.0/1892=37, 5.7/19=32, ~1228=29...(15) HA HIS 69 - HA THR 268 far 14 91 15 - 4.0-09.7 HB2 SER 72 - HA THR 68 far 5 96 5 - 4.4-9.7 HB3 SER 72 - HA THR 68 far 4 88 5 - 4.9-9.7 HB2 SER 72 - HA THR 268 far 2 96 3 - 3.8-08.3 HB3 SER 72 - HA THR 268 far 2 88 3 - 2.6-07.7 HA ARG 94 - HA THR 68 far 0 83 0 - 6.5-42.7 HA GLN 89 - HA THR 68 far 0 97 0 - 6.9-35.4 HA ALA 95 - HA THR 68 far 0 96 0 - 7.4-40.7 HA VAL 84 - HA THR 268 far 0 96 0 - 9.2-89.6 Violated in 20 structures by 0.73 A. Peak 1892 from c13no.peaks (2.94, 3.80, 66.53 ppm; 5.39 A): 1 out of 10 assignments used, quality = 0.90: HB3 HIS 69 + HA THR 68 OK 90 90 100 100 5.6-5.8 3.0/1891=90, 482/3.6=89, 856/3.0=80, 2414/3.0=72...(14) HB2 HIS 75 - HA THR 68 far 8 63 13 - 4.3-9.2 HB3 HIS 69 - HA THR 268 far 2 90 3 - 6.8-08.2 HD2 ARG 94 - HA THR 68 far 2 66 3 - 6.2-41.1 HB2 HIS 75 - HA THR 268 far 2 63 3 - 4.3-04.4 HE3 LYS 76 - HA THR 68 far 0 66 0 - 7.5-14.7 HE3 LYS 76 - HA THR 268 far 0 66 0 - 7.6-01.1 HG SER 63 - HA THR 68 far 0 63 0 - 7.7-10.1 HB2 CYS 53 - HA THR 68 far 0 87 0 - 7.9-12.1 HB3 ASP 62 - HA THR 68 far 0 92 0 - 9.3-13.5 Violated in 20 structures by 0.32 A. Peak 1893 from c13no.peaks (7.93, 3.85, 66.78 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.62: * H THR 64 + HA THR 64 OK 62 62 100 100 2.7-2.8 3.0=100 H PHE 70 - HA THR 64 far 0 74 0 - 7.6-9.0 H THR 64 - HA THR 264 far 0 62 0 - 8.8-08.7 H GLN 81 - HA THR 64 far 0 84 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 1894 from c13no.peaks (8.14, 3.80, 66.53 ppm; 3.68 A): 1 out of 9 assignments used, quality = 0.88: * H THR 68 + HA THR 68 OK 88 88 100 100 2.8-2.9 3.0=100 H ALA 95 - HA THR 68 far 0 97 0 - 6.3-40.4 H MET 98 - HA THR 68 far 0 87 0 - 7.7-44.8 H THR 68 - HA THR 268 far 0 88 0 - 7.9-09.7 H SER 100 - HA THR 268 far 0 97 0 - 8.3-69.5 H GLY 97 - HA THR 68 far 0 66 0 - 8.6-44.1 H SER 100 - HA THR 68 far 0 97 0 - 9.0-48.0 H ASP 42 - HA THR 268 far 0 75 0 - 9.3-94.7 H TYR 87 - HA THR 68 far 0 97 0 - 9.8-31.0 Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (2.57, 0.94, 26.65 ppm; 4.52 A): 1 out of 7 assignments used, quality = 0.98: HB2 PHE 60 + HG LEU 66 OK 98 98 100 100 2.0-4.5 2281/2.1=59, ~113=58, 2.5/2640=58, ~1908=55...(16) HB2 HIS 69 - HG LEU 66 far 17 95 18 - 4.5-7.1 HB3 TYR 59 - HG LEU 66 far 0 100 0 - 6.5-10.0 HB2 PHE 60 - HG LEU 266 far 0 98 0 - 8.4-01.7 HB3 ASP 44 - HG LEU 66 far 0 90 0 - 9.3-22.2 HB2 HIS 69 - HG LEU 266 far 0 95 0 - 9.3-05.7 HB3 TYR 59 - HG LEU 266 far 0 100 0 - 9.9-00.5 Violated in 1 structures by 0.00 A. Peak 1896 from c13no.peaks (2.68, 0.94, 26.65 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.77: * HB3 HIS 51 + HG LEU 66 OK 77 80 98 99 2.6-4.7 1.8/2482=57, 3.0/1897=56, 2031=54, 744/737=41...(9) HB3 HIS 51 - HG LEU 266 far 0 80 0 - 9.7-01.8 Violated in 13 structures by 0.35 A. Peak 1897 from c13no.peaks (4.88, 0.94, 26.65 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.48: * HA HIS 51 + HG LEU 66 OK 48 95 53 97 4.0-6.2 3.0/1896=58, 3.6/737=50, 3.0/2482=47, ~2707=23...(11) HA ASP 42 - HG LEU 66 far 0 99 0 - 9.6-20.8 Violated in 20 structures by 1.25 A. Peak 1898 from c13no.peaks (2.56, 0.28, 24.36 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PHE 60 + QD1 LEU 66 OK 100 100 100 100 2.1-4.9 2.5/113=81, 1895/2.1=59, 1.8/1878=50, 2281=48...(13) HB2 HIS 69 + QD1 LEU 66 OK 96 100 100 96 2.4-4.7 4.0/1910=49, 4.0/182=49, ~2481=41, 1946/1907=31...(11) HB3 TYR 59 - QD1 LEU 66 far 0 100 0 - 6.1-8.2 HB2 HIS 69 - QD1 LEU 266 far 0 100 0 - 6.8-71.0 HB3 ASP 44 - QD1 LEU 66 far 0 98 0 - 8.2-19.2 HB2 PHE 60 - QD1 LEU 266 far 0 100 0 - 8.3-68.1 HB3 TYR 59 - QD1 LEU 266 far 0 100 0 - 8.4-66.8 HB3 ASP 44 - QD1 LEU 266 far 0 98 0 - 10.0-62.1 Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (4.97, 0.28, 24.36 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.88: * HA CYS 53 + QD1 LEU 66 OK 88 89 100 100 1.8-3.8 3.0/2239=68, 3.0/764=67, 3.0/2235=63, 133/141=54...(10) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (7.24, 0.94, 26.65 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-4.6 719=98, 712/3.0=71, 722/2.1=65, 721/2.1=63...(18) H ARG 58 - HG LEU 66 far 0 90 0 - 5.7-7.5 H LEU 66 - HG LEU 266 far 0 100 0 - 8.8-03.4 Violated in 18 structures by 0.32 A. Peak 1901 from c13no.peaks (7.49, 0.94, 26.65 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.67: * HZ PHE 70 + HG LEU 66 OK 67 69 98 99 2.8-4.5 2.2/139=72, 2621/2.1=67, 292=58, ~141=45...(7) H LEU 45 - HG LEU 66 far 0 89 0 - 9.6-19.3 Violated in 14 structures by 0.31 A. Peak 1902 from c13no.peaks (7.56, 0.94, 26.65 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 70 + HG LEU 66 OK 100 100 100 100 2.6-4.6 139=100, 141/2.1=72, 2.2/1901=67, 140/2.1=63...(15) H HIS 69 - HG LEU 66 far 0 80 0 - 5.4-6.7 Violated in 12 structures by 0.15 A. Peak 1903 from c13no.peaks (7.98, 0.94, 26.65 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 67 + HG LEU 66 OK 98 98 100 100 3.8-4.9 1540=98, 570/2.1=68, 567/3.0=64, 564/719=58...(20) H ALA 57 - HG LEU 66 far 0 90 0 - 7.4-9.3 Violated in 20 structures by 0.38 A. Peak 1904 from c13no.peaks (8.67, 0.94, 26.65 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.95: * H ARG 52 + HG LEU 66 OK 95 97 98 100 3.1-4.8 737=99, 3.6/1897=53, 744/1896=45, 4.3/2482=37...(12) HD21 ASN 65 - HG LEU 266 far 2 80 3 - 4.1-00.1 HD21 ASN 65 - HG LEU 66 far 2 80 3 - 4.2-9.9 Violated in 17 structures by 0.31 A. Peak 1905 from c13no.peaks (6.22, 0.28, 24.36 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.87: * HD2 HIS 69 + QD1 LEU 66 OK 87 87 100 100 1.9-4.6 182=87, 164/256=53, 295/141=53, 2245/2239=49...(11) HD2 HIS 69 - QD1 LEU 266 far 0 87 0 - 10.0-69.0 Violated in 1 structures by 0.03 A. Peak 1906 from c13no.peaks (6.55, 0.28, 24.36 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.63: * QD PHE 70 + QD1 LEU 66 OK 63 63 100 100 1.9-3.9 2.2/141=93, 3.8/160=70, ~139=64, ~1902=63...(15) QD PHE 70 - QD1 LEU 266 far 0 63 0 - 9.6-48.5 Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (6.75, 0.28, 24.36 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.90: * QE PHE 60 + QD1 LEU 66 OK 90 90 100 100 2.1-3.5 2.2/113=84, 158=78, 157/2.1=47, 758/764=44...(15) QE PHE 60 - QD1 LEU 266 far 0 90 0 - 7.6-50.7 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (7.08, 0.28, 24.36 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: * QD PHE 60 + QD1 LEU 66 OK 99 99 100 100 1.9-3.3 113=99, 2.2/158=63, 2640/2.1=45, 110/3.1=41...(17) HD2 HIS 75 - QD1 LEU 66 far 0 60 0 - 5.7-9.0 QD PHE 60 - QD1 LEU 266 far 0 99 0 - 6.5-49.8 HD2 HIS 75 - QD1 LEU 266 far 0 60 0 - 7.0-64.4 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (7.60, 0.28, 24.36 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.89: * H HIS 69 + QD1 LEU 66 OK 89 93 100 96 3.3-4.3 1653/1163=46, 494=46, 5.6/182=28, 4.0/1898=22...(16) H HIS 69 - QD1 LEU 266 far 0 93 0 - 7.6-69.5 H LYS 80 - QD1 LEU 66 far 0 100 0 - 9.6-14.5 Violated in 7 structures by 0.09 A. Peak 1911 from c13no.peaks (7.98, 0.28, 24.36 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.99: * H LYS 67 + QD1 LEU 66 OK 98 98 100 100 3.1-4.9 5.0=95, 1903/2.1=89, 570/2.1=86, 3.6/1163=83...(24) H ALA 57 + QD1 LEU 66 OK 34 92 65 58 4.9-6.9 477/2235=35, 1327/1649=34 H LYS 67 - QD1 LEU 266 far 0 98 0 - 9.2-70.3 Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (8.71, 0.28, 24.36 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * H CYS 53 + QD1 LEU 66 OK 99 99 100 100 1.8-3.8 764=98, 761/2.1=74, 3.0/1899=64, 763/113=60...(11) H ARG 52 + QD1 LEU 66 OK 63 71 98 91 3.1-5.4 4.6/764=47, 4.3/2707=38, 6.5/1899=28, 737/2.1=27...(7) HD21 ASN 65 - QD1 LEU 266 far 9 93 10 - 4.7-66.3 HD21 ASN 65 - QD1 LEU 66 far 7 93 8 - 4.9-8.4 Violated in 0 structures by 0.00 A. Peak 1914 from c13no.peaks (8.71, 1.27, 26.33 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.99: * H CYS 53 + HG2 ARG 52 OK 97 97 100 100 2.2-4.5 760=93, 762/1.8=80, 755/2.9=74, 756/2.9=71...(8) H ARG 52 + HG2 ARG 52 OK 66 67 100 98 1.9-4.4 4.7=91, 4.6/760=46, 1917/1.8=31, 2116/2.9=30...(6) Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (7.11, 1.14, 26.33 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 87 + HG3 ARG 252 far 2 99 3 - 5.0-64.3 QD TYR 87 + HG3 ARG 52 far 2 99 3 - 6.3-32.6 HD2 HIS 75 + HG3 ARG 52 far 0 99 0 - 9.3-17.0 Violated in 20 structures by 7.81 A. Peak 1917 from c13no.peaks (8.71, 1.13, 26.33 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.97: * H CYS 53 + HG3 ARG 52 OK 92 92 100 100 2.6-4.7 762=96, 760/1.8=85, 755/2.9=76, 756/2.9=72...(8) H ARG 52 + HG3 ARG 52 OK 62 62 100 99 2.2-4.3 4.7=94, 4.6/762=47, 1914/1.8=33, 2116/2.9=30...(6) HD21 ASN 65 - HG3 ARG 52 far 0 85 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (7.85, 1.36, 26.70 ppm; 3.90 A): 1 out of 11 assignments used, quality = 0.88: * H LEU 79 + HG LEU 79 OK 88 88 100 100 1.8-3.4 585=63, 586/2.1=59, 579/3.0=57, 587/2.1=55...(13) H SER 83 - HG LEU 79 far 17 100 18 - 4.7-7.6 H LEU 82 - HG LEU 79 far 10 67 15 - 5.0-6.8 H SER 72 - HG LEU 79 far 0 70 0 - 6.7-12.7 H SER 83 - HG3 ARG 258 far 0 100 0 - 7.4-92.1 H LEU 79 - HG LEU 279 far 0 88 0 - 7.4-04.6 H SER 83 - HG LEU 279 far 0 100 0 - 8.1-03.0 H ALA 39 - HG3 ARG 58 far 0 98 0 - 8.4-22.6 H LEU 82 - HG LEU 279 far 0 67 0 - 9.2-04.0 H LEU 82 - HG3 ARG 258 far 0 68 0 - 9.3-91.9 H ALA 39 - HG LEU 79 far 0 98 0 - 9.6-38.6 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (8.34, 1.36, 26.70 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.99: * H TYR 59 + HG3 ARG 58 OK 99 99 100 100 1.9-4.2 4.9=76, 817/1.8=73, 811/3.8=70, 1525/3.0=65...(12) HE1 HIS 69 - HG3 ARG 58 poor 7 99 25 26 2.8-12.4 1528/3.0=10, 2010/2022=10, 2362/1.8=9 HE1 HIS 69 - HG LEU 79 far 2 98 3 - 5.0-17.7 H SER 63 - HG3 ARG 258 far 0 97 0 - 6.0-06.6 H SER 63 - HG LEU 79 far 0 97 0 - 6.5-23.1 HE1 HIS 69 - HG LEU 279 far 0 98 0 - 9.6-98.0 Violated in 1 structures by 0.01 A. Peak 1922 from c13no.peaks (7.65, 1.68, 26.01 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.92: * H LYS 76 + HG3 LYS 76 OK 92 92 100 100 1.7-3.8 612/1.8=87, 4.8=78, 2680/3.0=64, ~170=51...(22) HE21 GLN 89 - HG3 LYS 276 far 0 66 0 - 6.1-93.0 H LYS 76 - HG3 LYS 276 far 0 92 0 - 7.4-03.9 HE21 GLN 89 - HG3 LYS 76 far 0 66 0 - 7.5-29.1 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (8.30, 1.68, 26.01 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.95: * H LYS 77 + HG3 LYS 76 OK 95 95 100 100 2.6-4.2 5.3=80, 2261/3.9=65, 1302/1922=65, 1926/1.8=57...(20) HE1 HIS 75 - HG3 LYS 76 poor 18 90 20 - 2.7-8.8 HE1 HIS 75 - HG3 LYS 276 far 2 90 3 - 3.0-99.7 H LYS 77 - HG3 LYS 276 far 0 95 0 - 8.9-05.2 H SER 63 - HG3 LYS 76 far 0 54 0 - 9.9-22.5 Violated in 0 structures by 0.00 A. Peak 1925 from c13no.peaks (7.65, 1.50, 26.00 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.93: * H LYS 76 + HG2 LYS 76 OK 93 93 100 100 1.8-3.6 612=91, 1922/1.8=73, 3.0/170=72, 2680/3.0=60...(19) HE21 GLN 89 - HG2 LYS 76 far 0 67 0 - 6.1-28.9 HE21 GLN 89 - HG2 LYS 276 far 0 67 0 - 6.4-92.2 H LYS 76 - HG2 LYS 276 far 0 93 0 - 6.6-05.5 Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (8.30, 1.50, 26.00 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.96: * H LYS 77 + HG2 LYS 76 OK 95 96 100 100 1.9-5.1 5.3=100 HE1 HIS 75 + HG2 LYS 76 OK 24 91 33 82 2.5-8.4 4.2/217=64, 7.5/1925=32, 1962/170=26 HE1 HIS 75 - HG2 LYS 276 far 2 91 3 - 3.7-00.9 H LYS 77 - HG2 LYS 276 far 0 96 0 - 7.7-05.2 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.99, 1.63, 26.05 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 67 + HG2 LYS 67 OK 99 99 100 100 1.9-3.0 565=95, 568/1.8=78, 3.0/1235=68, 1980/2.9=51...(18) H LYS 67 - HG2 LYS 267 far 0 99 0 - 9.4-05.4 H ALA 96 - HG2 LYS 267 far 0 65 0 - 9.4-69.5 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (7.99, 1.47, 26.06 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 67 + HG3 LYS 67 OK 98 98 100 100 1.7-3.7 565/1.8=93, 568=90, 3.0/162=83, 1980/2.9=59...(19) H LYS 67 - HG3 LYS 267 far 0 98 0 - 9.0-05.6 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (8.30, 1.57, 25.34 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.5-4.0 830=93, 1932/1.8=77, 3.0/2692=72, 824/3.0=40...(15) HE1 HIS 75 - HG3 LYS 77 far 0 97 0 - 7.4-11.6 HE1 HIS 75 - HG3 LYS 277 far 0 97 0 - 9.1-98.7 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (4.28, 1.43, 25.29 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 102 + HG2 LYS 277 far 2 97 3 - 4.8-69.0 HA LEU 82 + HG2 LYS 277 far 0 94 0 - 7.0-09.1 HA VAL 102 + HG2 LYS 77 far 0 97 0 - 8.2-44.3 Violated in 20 structures by 25.12 A. Peak 1932 from c13no.peaks (8.30, 1.42, 25.29 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: H LYS 77 + HG2 LYS 77 OK 99 99 100 100 2.1-4.3 830/1.8=81, 4.9=70, 2261/2262=53, ~2692=48...(17) HE1 HIS 75 - HG2 LYS 77 far 0 95 0 - 8.0-12.0 HE1 HIS 75 - HG2 LYS 277 far 0 95 0 - 9.2-98.5 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (7.89, 1.75, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: H LEU 82 + HG LEU 82 OK 97 97 100 100 1.8-2.3 532=93, 2525/2.1=70, 3.0/1682=69, 1685/3.0=61...(14) H THR 64 - HG LEU 82 far 0 93 0 - 7.2-24.3 H LEU 82 - HG LEU 282 far 0 97 0 - 8.8-06.9 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.30, 1.58, 26.98 ppm; 3.95 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H LEU 50 - HG LEU 50 Peak 1935 from c13no.peaks (8.05, 1.63, 27.62 ppm; 4.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 1936 from c13no.peaks (8.05, 1.72, 27.62 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.80: * H ARG 94 + HG3 ARG 94 OK 80 82 100 97 1.9-4.2 176=73, 170/2.9=67, 59/5.1=45, 300/8.0=15...(8) H ARG 94 - HG2 ARG 71 far 1 48 3 - 3.4-37.8 H ARG 94 - HG LEU 254 far 0 30 0 - 7.2-80.2 HE1 HIS 51 - HG2 ARG 71 far 0 60 0 - 8.1-18.2 HE1 HIS 51 - HG3 ARG 294 far 0 96 0 - 8.9-68.7 H ARG 94 - HG LEU 54 far 0 30 0 - 9.6-36.5 HE1 HIS 51 - HG LEU 54 far 0 38 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (8.46, 1.65, 27.30 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 1938 from c13no.peaks (8.26, 1.65, 27.30 ppm; 3.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 1939 from c13no.peaks (8.29, 1.67, 27.30 ppm; 3.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 1940 from c13no.peaks (8.46, 1.67, 27.30 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1941 from c13no.peaks (6.23, 2.95, 27.30 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.51: * HD2 HIS 69 + HB3 HIS 69 OK 51 51 100 100 2.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (6.76, 2.95, 27.30 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.51: * QE PHE 60 + HB3 HIS 69 OK 51 56 98 92 2.3-4.7 1946/1.8=73, ~188=31, 157/2481=26, 2.2/187=24...(6) QE PHE 60 - HB3 HIS 269 far 0 56 0 - 8.1-79.7 Violated in 3 structures by 0.25 A. Peak 1943 from c13no.peaks (7.60, 2.95, 27.30 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.74: * H HIS 69 + HB3 HIS 69 OK 74 74 100 100 2.2-2.8 4.0=93, 1948/1.8=73, 1653/2176=40, 2170/2414=34...(15) H HIS 69 - HB3 HIS 269 far 0 74 0 - 7.3-05.7 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (7.89, 2.95, 27.30 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.75: H PHE 70 + HB3 HIS 69 OK 75 75 100 100 2.6-4.1 4.5=100 H THR 64 - HB3 HIS 69 far 0 83 0 - 8.4-9.8 H PHE 70 - HB3 HIS 269 far 0 75 0 - 9.1-05.0 H THR 64 - HB3 HIS 269 far 0 83 0 - 9.8-02.6 Violated in 0 structures by 0.00 A. Peak 1945 from c13no.peaks (6.23, 2.56, 27.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.50: * HD2 HIS 69 + HB2 HIS 69 OK 50 50 100 100 2.8-4.0 4.0=100 HD2 HIS 69 - HB2 HIS 269 far 0 50 0 - 9.9-03.3 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (6.76, 2.56, 27.30 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.52: * QE PHE 60 + HB2 HIS 69 OK 52 55 98 98 2.3-4.3 1942/1.8=88, 2.2/188=43, 1907/1898=35, ~187=26...(6) QE PHE 60 - HB2 HIS 269 far 0 55 0 - 7.2-80.6 Violated in 3 structures by 0.17 A. Peak 1947 from c13no.peaks (7.22, 2.56, 27.30 ppm; 5.38 A): 2 out of 4 assignments used, quality = 0.83: H ARG 71 + HB2 HIS 69 OK 65 68 98 99 4.2-6.6 1567/246=71, 645/4.0=64, 1495/1.8=51, 643/6.8=37...(7) H LEU 66 + HB2 HIS 69 OK 51 57 93 96 4.9-7.0 ~2176=69, ~2178=48, 3.0/2177=45, 148/154=35...(6) H LEU 66 - HB2 HIS 269 far 6 57 10 - 5.8-03.1 H ARG 71 - HB2 HIS 269 far 0 68 0 - 7.9-06.5 Violated in 7 structures by 0.06 A. Peak 1948 from c13no.peaks (7.60, 2.56, 27.30 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.71: * H HIS 69 + HB2 HIS 69 OK 71 72 100 99 2.4-3.0 4.0=99 H HIS 69 - HB2 HIS 269 far 0 72 0 - 5.7-06.3 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (7.89, 2.56, 27.30 ppm; 5.25 A): 1 out of 5 assignments used, quality = 0.74: * H PHE 70 + HB2 HIS 69 OK 74 74 100 100 2.3-4.3 4.5=100 H PHE 70 - HB2 HIS 269 far 0 74 0 - 7.7-05.5 H THR 64 - HB2 HIS 269 far 0 81 0 - 8.2-03.3 H THR 64 - HB2 HIS 69 far 0 81 0 - 8.6-10.7 H LEU 82 - HB2 HIS 269 far 0 80 0 - 9.1-93.7 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (2.97, 1.13, 26.33 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.95: * HD2 ARG 52 + HG3 ARG 52 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 HIS 69 - HG3 ARG 52 far 2 85 3 - 4.1-11.4 HD2 ARG 58 - HG3 ARG 52 far 0 72 0 - 5.5-9.9 HB2 TYR 59 - HG3 ARG 52 far 0 85 0 - 5.5-8.9 HE3 LYS 67 - HG3 ARG 52 far 0 90 0 - 9.0-16.2 HG SER 63 - HG3 ARG 52 far 0 95 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1956 from c13no.peaks (2.97, 1.27, 26.33 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.98: * HD2 ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.2-3.0 3.0=100 HB2 TYR 59 - HG2 ARG 52 far 7 90 8 - 4.5-8.8 HB3 HIS 69 - HG2 ARG 52 far 2 90 3 - 4.3-11.7 HD2 ARG 58 - HG2 ARG 52 far 2 77 3 - 5.0-10.0 HE3 LYS 67 - HG2 ARG 52 far 0 95 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (1.42, 1.13, 26.33 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.85: * HB3 ARG 52 + HG3 ARG 52 OK 85 85 100 100 2.2-3.0 2.9=100 QB ALA 57 - HG3 ARG 52 lone 1 62 33 5 4.3-8.2 398/8.1=4 QB ALA 55 - HG3 ARG 52 far 0 93 0 - 7.0-8.7 QB ALA 39 - HG3 ARG 52 far 0 95 0 - 7.2-24.8 HG2 ARG 78 - HG3 ARG 52 far 0 90 0 - 9.3-20.7 HB2 LEU 79 - HG3 ARG 52 far 0 65 0 - 9.4-22.6 QB ALA 39 - HG3 ARG 252 far 0 95 0 - 9.5-68.6 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (1.60, 1.13, 26.33 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.94: * HB2 ARG 52 + HG3 ARG 52 OK 94 94 100 100 2.4-3.0 2.9=100 HG LEU 50 - HG3 ARG 52 far 0 74 0 - 6.3-11.4 HB2 PRO 46 - HG3 ARG 252 far 0 62 0 - 8.0-95.4 HB2 PRO 46 - HG3 ARG 52 far 0 62 0 - 9.7-17.2 HD2 LYS 76 - HG3 ARG 52 far 0 60 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (1.42, 1.27, 26.33 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.90: * HB3 ARG 52 + HG2 ARG 52 OK 90 90 100 100 2.2-3.0 2.9=100 QB ALA 57 - HG2 ARG 52 lone 1 67 33 5 3.6-7.4 6.9/92=4 QB ALA 55 - HG2 ARG 52 far 0 97 0 - 6.7-9.0 QB ALA 39 - HG2 ARG 52 far 0 98 0 - 7.4-24.1 QB ALA 39 - HG2 ARG 252 far 0 98 0 - 8.4-68.5 HB2 LEU 79 - HG2 ARG 52 far 0 70 0 - 9.4-22.7 HG2 ARG 78 - HG2 ARG 52 far 0 95 0 - 9.4-21.1 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (1.60, 1.27, 26.33 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.98: * HB2 ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.2-3.0 2.9=100 HB2 PRO 46 - HG2 ARG 252 far 0 67 0 - 7.0-95.2 HG LEU 50 - HG2 ARG 52 far 0 79 0 - 7.3-11.8 HD2 LYS 76 - HG2 ARG 52 far 0 65 0 - 8.7-21.8 HB2 LEU 82 - HG2 ARG 52 far 0 97 0 - 9.1-27.0 HB2 PRO 46 - HG2 ARG 52 far 0 67 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.65, 3.71, 60.22 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.59: * H LYS 76 + HA LYS 76 OK 59 59 100 100 2.8-2.9 3.0=100 HE21 GLN 89 - HA LYS 276 far 1 39 3 - 4.2-90.9 HE21 GLN 89 - HA LYS 76 far 1 39 3 - 5.3-27.8 H LYS 76 - HA LYS 276 far 0 59 0 - 8.9-03.9 Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (8.30, 3.71, 60.22 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.77: * H LYS 77 + HA LYS 76 OK 62 62 100 100 3.4-3.5 3.6=100 HE1 HIS 75 + HA LYS 76 OK 39 57 85 81 3.5-7.6 45/2188=49, 4.2/1964=47, 5.3/2645=19, 1926/170=10 HE1 HIS 75 - HA LYS 276 far 1 57 3 - 5.0-00.7 H SER 63 - HA LYS 76 far 0 30 0 - 7.5-19.9 H LYS 77 - HA LYS 276 far 0 62 0 - 9.3-02.0 Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.85, 3.71, 60.22 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.49: * H LEU 79 + HA LYS 76 OK 49 49 100 99 3.0-3.8 589=86, 4.0/1656=53, 4.0/2578=49, 4.7/2188=48...(9) H SER 72 - HA LYS 76 far 1 37 3 - 4.3-8.8 H SER 83 - HA LYS 276 far 0 62 0 - 7.2-02.4 H LEU 79 - HA LYS 276 far 0 49 0 - 7.5-04.0 H SER 83 - HA LYS 76 far 0 62 0 - 7.5-9.6 H LEU 82 - HA LYS 76 far 0 35 0 - 7.6-9.1 H SER 72 - HA LYS 276 far 0 37 0 - 8.0-03.9 H LEU 82 - HA LYS 276 far 0 35 0 - 8.7-03.4 H ALA 39 - HA LYS 76 far 0 59 0 - 9.1-37.6 Violated in 0 structures by 0.00 A. Peak 1964 from c13no.peaks (7.12, 3.71, 60.22 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.58: * HD2 HIS 75 + HA LYS 76 OK 58 59 100 100 2.7-5.3 265/2188=66, 217/170=66, 615/3.0=59, 260/4.1=52...(9) QD TYR 87 - HA LYS 76 far 3 59 5 - 5.1-19.4 QD TYR 87 - HA LYS 276 far 1 59 3 - 5.7-72.1 HD2 HIS 75 - HA LYS 276 far 0 59 0 - 7.6-02.2 Violated in 2 structures by 0.01 A. Peak 1965 from c13no.peaks (1.86, 3.81, 60.97 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.95: * HB3 LEU 66 + HA SER 63 OK 95 97 100 99 2.0-3.8 1.8/1966=59, 3.0/1967=50, 712/1975=40, 3.1/2383=38...(13) HB3 LYS 67 - HA SER 63 far 4 52 8 - 4.7-7.3 HG3 ARG 71 - HA SER 63 far 0 76 0 - 9.1-13.9 HB3 HIS 75 - HA SER 63 far 0 67 0 - 9.2-15.5 HB3 LEU 54 - HA SER 63 far 0 94 0 - 9.4-13.9 HB3 LEU 66 - HA SER 263 far 0 97 0 - 9.4-01.9 HB VAL 102 - HA SER 263 far 0 65 0 - 9.5-53.8 HB3 ARG 94 - HA SER 263 far 0 96 0 - 9.8-71.4 Violated in 1 structures by 0.01 A. Peak 1966 from c13no.peaks (1.02, 3.81, 60.97 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.96: * HB2 LEU 66 + HA SER 63 OK 96 96 100 100 1.7-3.9 1.8/1965=89, 3.0/1967=65, 3.1/2383=51, 4.1/1975=48...(15) QG2 ILE 61 - HA SER 263 far 2 90 3 - 4.4-67.3 QG2 ILE 61 - HA SER 63 far 2 90 3 - 5.6-8.0 QB ALA 95 - HA SER 63 far 0 54 0 - 8.7-34.5 QB ALA 95 - HA SER 263 far 0 54 0 - 8.9-41.5 HB2 LEU 66 - HA SER 263 far 0 96 0 - 9.1-03.3 Violated in 1 structures by 0.02 A. Peak 1967 from c13no.peaks (0.92, 3.81, 60.97 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.92: * HG LEU 66 + HA SER 63 OK 92 92 100 100 3.3-4.8 1647=71, 3.0/1965=68, 3.0/1966=58, 2.1/2383=55...(11) QD1 ILE 61 - HA SER 263 far 2 87 3 - 1.7-67.4 QD1 ILE 61 - HA SER 63 far 2 87 3 - 5.6-8.2 QG2 VAL 84 - HA SER 263 far 1 54 3 - 5.4-55.1 QD1 LEU 50 - HA SER 63 far 0 93 0 - 6.2-8.8 QG2 VAL 84 - HA SER 63 far 0 54 0 - 7.5-25.0 QD2 LEU 82 - HA SER 63 far 0 81 0 - 7.6-19.4 QD1 LEU 50 - HA SER 263 far 0 93 0 - 9.3-64.7 Violated in 13 structures by 0.35 A. Peak 1968 from c13no.peaks (7.90, 3.92, 62.99 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.62: * H THR 64 + HB2 SER 63 OK 62 62 100 100 2.3-4.2 4.4=100 H THR 64 - HB2 SER 263 far 2 62 3 - 4.1-05.9 H LEU 82 - HB2 SER 63 far 0 52 0 - 8.0-26.5 H PHE 70 - HB2 SER 63 far 0 57 0 - 8.4-11.6 H GLY 49 - HB2 SER 63 far 0 59 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (8.05, 3.92, 62.99 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.55: * HE1 HIS 51 + HB2 SER 63 OK 55 58 95 99 2.1-5.1 55=90, 1973/1.8=81, 685/4.1=38, 56/3.0=33 HE1 HIS 51 - HB2 SER 263 far 1 58 3 - 5.6-02.7 H ALA 96 - HB2 SER 263 far 0 30 0 - 7.1-67.5 Violated in 4 structures by 0.75 A. Peak 1970 from c13no.peaks (8.34, 3.92, 62.99 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.62: * H SER 63 + HB2 SER 63 OK 62 62 100 100 2.1-3.6 4.1=100 H SER 63 - HB2 SER 263 far 2 62 3 - 4.8-03.3 H TYR 59 - HB2 SER 263 far 0 64 0 - 8.1-05.3 HE1 HIS 69 - HB2 SER 263 far 0 60 0 - 9.3-04.2 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (3.92, 3.81, 63.02 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.45: * HB2 SER 63 + HB3 SER 63 OK 45 45 100 100 1.8-1.8 1.8=100 HB2 SER 63 - HB3 SER 263 far 0 45 0 - 6.1-03.4 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.90, 3.81, 63.02 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.43: * H THR 64 + HB3 SER 63 OK 43 43 100 100 2.7-4.5 4.4=100 H THR 64 - HB3 SER 263 far 1 43 3 - 4.6-06.6 H PHE 70 - HB3 SER 63 far 0 39 0 - 7.3-11.4 H GLY 49 - HB3 SER 63 far 0 41 0 - 8.6-14.9 H LEU 82 - HB3 SER 63 far 0 35 0 - 9.5-27.1 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (8.06, 3.81, 63.02 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.42: * HE1 HIS 51 + HB3 SER 63 OK 42 45 95 99 2.4-3.9 55/1.8=95, 56=47, 685/4.1=47, 56/3.0=33 HE1 HIS 51 - HB3 SER 263 far 1 45 3 - 4.4-04.2 H ARG 94 - HB3 SER 263 far 0 27 0 - 9.7-71.3 Violated in 2 structures by 0.80 A. Peak 1974 from c13no.peaks (8.35, 3.81, 63.02 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.36: * H SER 63 + HB3 SER 63 OK 36 36 100 100 2.1-3.4 4.1=100 H SER 63 - HB3 SER 263 far 1 36 3 - 4.5-04.8 HE1 HIS 69 - HB3 SER 263 far 0 45 0 - 8.8-02.7 H TYR 59 - HB3 SER 263 far 0 40 0 - 8.8-05.6 Violated in 0 structures by 0.00 A. Peak 1975 from c13no.peaks (7.26, 3.81, 61.03 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.87: * H LEU 66 + HA SER 63 OK 87 88 100 100 3.0-3.5 716=66, 712/1965=63, 719/1967=51, 714/1977=50...(14) H LEU 50 - HA SER 63 far 0 59 0 - 6.4-10.6 H LEU 66 - HA SER 263 far 0 88 0 - 7.8-04.3 Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (8.35, 3.81, 61.03 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.89: * H SER 63 + HA SER 63 OK 89 89 100 100 2.3-2.9 3.0=100 H SER 63 - HA SER 263 far 0 89 0 - 5.9-03.0 HE1 HIS 69 - HA SER 263 far 0 100 0 - 7.8-03.2 HE1 HIS 69 - HA SER 63 far 0 100 0 - 8.7-13.4 H TYR 59 - HA SER 263 far 0 95 0 - 9.2-05.2 H ALA 55 - HA SER 63 far 0 64 0 - 9.5-12.8 H TYR 59 - HA SER 63 far 0 95 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1977 from c13no.peaks (7.98, 3.81, 61.03 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 67 + HA SER 63 OK 99 99 100 100 2.8-4.4 4.2/1965=60, 714/1975=59, 1540/1967=55, 4.2/1966=53...(11) H LYS 67 - HA SER 263 far 0 99 0 - 9.8-03.0 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (7.89, 3.81, 61.03 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.89: * H THR 64 + HA SER 63 OK 89 89 100 100 3.0-3.6 3.6=100 H THR 64 - HA SER 263 far 2 89 3 - 5.8-05.7 H ALA 39 - HA SER 63 far 0 67 0 - 6.4-27.9 H PHE 70 - HA SER 63 far 0 79 0 - 6.9-9.3 H GLY 49 - HA SER 63 far 0 84 0 - 8.0-13.8 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (6.55, 3.78, 60.64 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.56: * QD PHE 70 + HA LYS 67 OK 56 59 98 97 1.7-3.1 2.4/2189=56, 4.4/1985=42, 2.2/134=36, 170=34...(14) Violated in 1 structures by 0.08 A. Peak 1980 from c13no.peaks (8.00, 1.70, 29.69 ppm; 5.04 A): 1 out of 7 assignments used, quality = 0.65: * H LYS 67 + HD3 LYS 67 OK 65 65 100 100 2.4-4.9 3.0/714=87, 565/2.9=84, 568/2.9=76, 6.1=56...(17) H LYS 67 - HD3 LYS 76 far 0 90 0 - 6.8-17.3 H ALA 96 - HD3 LYS 276 far 0 67 0 - 7.6-78.5 H ALA 96 - HD3 LYS 77 far 0 52 0 - 8.1-37.4 H LYS 67 - HD3 LYS 267 far 0 65 0 - 8.8-07.6 H LYS 67 - HD3 LYS 276 far 0 90 0 - 9.4-97.8 H ALA 96 - HD3 LYS 277 far 0 52 0 - 9.7-83.3 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.14, 3.78, 60.64 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.85: * H THR 68 + HA LYS 67 OK 85 85 100 100 3.4-3.5 3.6=100 H SER 100 - HA LYS 67 far 0 92 0 - 8.9-46.8 H MET 98 - HA LYS 67 far 0 84 0 - 9.1-42.8 H SER 100 - HA LYS 267 far 0 92 0 - 9.1-65.7 H TYR 87 - HA LYS 67 far 0 92 0 - 9.2-30.3 H TYR 87 - HA LYS 267 far 0 92 0 - 9.5-85.4 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (7.98, 3.78, 60.64 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.92: * H LYS 67 + HA LYS 67 OK 92 92 100 100 2.7-2.8 3.0=100 H ALA 57 - HA LYS 67 far 0 75 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 1985 from c13no.peaks (7.93, 3.78, 60.64 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.53: * H PHE 70 + HA LYS 67 OK 53 61 100 87 3.0-3.6 4.4/1979=44, 4.1/2189=40, 4.6/488=16, 6.4/1987=13...(11) H ALA 57 - HA LYS 67 far 0 54 0 - 10.0-12.2 Violated in 1 structures by 0.01 A. Peak 1987 from c13no.peaks (7.56, 3.78, 60.64 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.97: * QE PHE 70 + HA LYS 67 OK 90 93 98 100 2.0-4.0 2.2/1979=85, 134=51, 4.4/2189=46, ~575=41...(13) H HIS 69 + HA LYS 67 OK 66 66 100 100 3.5-4.2 485/3.6=68, 4.6/1985=52, 490/5.4=42, 488=34...(17) H ARG 78 - HA LYS 67 far 0 54 0 - 8.5-14.4 H ARG 78 - HA LYS 267 far 0 54 0 - 9.7-95.8 H HIS 69 - HA LYS 267 far 0 66 0 - 9.8-06.3 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (0.89, 0.64, 25.68 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.93: * HB2 LEU 45 + QD2 LEU 45 OK 93 93 100 100 1.9-3.2 3.1=100 QG1 VAL 102 - QD2 LEU 245 far 2 100 3 - 3.4-00.6 QD2 LEU 54 - QD2 LEU 45 far 2 99 3 - 3.7-18.3 QG2 VAL 102 - QD2 LEU 245 far 2 95 3 - 4.6-99.7 HB2 LEU 45 - QD2 LEU 245 far 2 93 3 - 4.0-70.8 QD2 LEU 54 - QD2 LEU 245 far 0 99 0 - 5.2-34.4 QG1 VAL 102 - QD2 LEU 45 far 0 100 0 - 9.9-46.6 Violated in 3 structures by 0.00 A. Peak 1995 from c13no.peaks (2.39, 0.64, 25.68 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.85: * HB3 ASP 42 + QD2 LEU 45 OK 85 100 85 100 1.8-7.6 1.8/1996=61, 2597=60, 1703/3.1=52, 1705/3.1=49...(12) HB3 ASP 42 - QD2 LEU 245 far 5 100 5 - 2.4-72.6 HG3 GLN 89 - QD2 LEU 245 far 0 98 0 - 8.3-47.9 HG2 GLN 89 - QD2 LEU 245 far 0 98 0 - 9.0-47.6 Violated in 8 structures by 0.77 A. Peak 1996 from c13no.peaks (2.60, 0.64, 25.68 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.84: * HB2 ASP 42 + QD2 LEU 45 OK 77 93 85 98 1.9-8.5 1.8/1995=64, 1701/2.1=45, 1704/3.1=36, 497/504=34...(9) HB3 TYR 59 + QD2 LEU 45 OK 31 62 53 96 2.4-14.2 4.4/281=37, ~822=35, 2.5/2008=35, ~93=34...(13) HB3 TYR 59 - QD2 LEU 245 far 11 62 18 - 3.4-70.5 HB2 ASP 42 - QD2 LEU 245 far 5 93 5 - 2.9-71.4 HB3 ASP 36 - QD2 LEU 45 far 0 99 0 - 6.1-13.2 HB3 ASP 36 - QD2 LEU 245 far 0 99 0 - 7.7-73.5 Violated in 2 structures by 0.17 A. Peak 1997 from c13no.peaks (3.20, 0.64, 25.68 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 46 + QD2 LEU 45 OK 100 100 100 100 2.6-5.3 2062/2.1=96, 1.8/1999=82, 5.3=82, 2061/3.1=81...(16) HD3 ARG 58 - QD2 LEU 45 far 13 86 15 - 5.7-14.7 HD3 PRO 46 - QD2 LEU 245 far 12 100 13 - 1.9-71.3 HD3 ARG 58 - QD2 LEU 245 far 0 86 0 - 6.6-68.9 Violated in 7 structures by 0.08 A. Peak 1998 from c13no.peaks (3.63, 0.64, 25.68 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.74: * HA3 GLY 49 + QD2 LEU 45 OK 74 93 80 100 1.8-13.1 1.8/2000=78, 2094=70, 220/281=53, 2097/3.1=48...(15) HA3 GLY 49 - QD2 LEU 245 poor 19 93 20 - 2.1-71.2 Violated in 4 structures by 1.55 A. Peak 1999 from c13no.peaks (3.79, 0.64, 25.68 ppm; 4.91 A): 1 out of 10 assignments used, quality = 0.98: * HD2 PRO 46 + QD2 LEU 45 OK 98 98 100 100 1.7-4.4 2055/2.1=96, 2056/3.1=79, 1.8/1997=78, 5.3=78...(11) HD2 PRO 46 - QD2 LEU 245 far 7 98 8 - 3.1-71.5 HA THR 68 - QD2 LEU 245 far 2 80 3 - 5.8-63.5 HA3 GLY 99 - QD2 LEU 45 far 0 60 0 - 6.4-47.6 HA SER 63 - QD2 LEU 45 far 0 84 0 - 6.5-16.3 HA3 GLY 99 - QD2 LEU 245 far 0 60 0 - 6.7-28.8 HB3 SER 63 - QD2 LEU 45 far 0 100 0 - 7.1-16.9 HA SER 63 - QD2 LEU 245 far 0 84 0 - 8.1-66.7 HA LYS 67 - QD2 LEU 245 far 0 99 0 - 8.2-62.9 HB3 SER 63 - QD2 LEU 245 far 0 100 0 - 9.5-67.1 Violated in 1 structures by 0.02 A. Peak 2000 from c13no.peaks (3.95, 0.64, 25.68 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.76: * HA2 GLY 49 + QD2 LEU 45 OK 76 95 80 100 1.9-13.0 2095=75, 1.8/1998=70, 219/281=49, 2096/3.1=42...(15) HA ILE 61 - QD2 LEU 45 far 9 94 10 - 4.1-10.3 HA2 GLY 49 - QD2 LEU 245 lone 4 95 23 17 2.0-71.5 85/2008=4, 2095=4, 219/281=3, 2096/3.1=2...(7) HA ILE 61 - QD2 LEU 245 far 0 94 0 - 5.9-71.4 Violated in 4 structures by 1.52 A. Peak 2001 from c13no.peaks (4.55, 0.64, 25.68 ppm; 4.48 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-4.0 4.0=100 HA ARG 58 - QD2 LEU 45 poor 14 70 20 - 5.4-17.1 HA LEU 45 - QD2 LEU 245 far 5 100 5 - 2.1-70.7 HA ARG 58 - QD2 LEU 245 far 2 70 3 - 5.4-67.9 HA MET 98 - QD2 LEU 245 far 0 100 0 - 6.3-31.6 HA TYR 101 - QD2 LEU 245 far 0 98 0 - 7.6-23.9 HA MET 98 - QD2 LEU 45 far 0 100 0 - 9.5-46.7 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (6.72, 0.64, 25.68 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.58: * QE TYR 59 + QD2 LEU 45 OK 58 78 75 100 1.9-14.7 281=73, 228/2.1=64, 2.2/2008=48, ~93=47...(11) QE TYR 59 - QD2 LEU 245 poor 19 78 25 - 2.0-51.2 QE PHE 60 - QD2 LEU 45 far 12 94 13 - 4.5-13.7 QE PHE 60 - QD2 LEU 245 far 2 94 3 - 5.4-48.5 Violated in 8 structures by 1.95 A. Peak 2006 from c13no.peaks (7.51, 0.64, 25.68 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.7-3.9 4.6=100 H LEU 45 - QD2 LEU 245 far 7 100 8 - 4.2-69.7 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.13, 0.64, 25.68 ppm; 4.77 A): 2 out of 11 assignments used, quality = 0.93: * H ASP 42 + QD2 LEU 45 OK 82 93 90 98 2.9-8.0 504=86, 1837/1995=65, 4.0/1996=48, 1561/2094=16 H GLY 48 + QD2 LEU 45 OK 63 93 75 90 2.5-9.5 6.1/1998=38, 6.1/2000=37, 4.7/868=32, 696/6.4=30...(7) H GLY 48 - QD2 LEU 245 far 12 93 13 - 4.3-70.1 H ASP 42 - QD2 LEU 245 far 5 93 5 - 4.0-72.5 H THR 68 - QD2 LEU 245 far 2 99 3 - 5.3-64.7 H SER 100 - QD2 LEU 245 far 0 96 0 - 6.3-27.7 H SER 100 - QD2 LEU 45 far 0 96 0 - 7.4-49.0 H MET 98 - QD2 LEU 245 far 0 98 0 - 8.2-30.5 H ALA 95 - QD2 LEU 245 far 0 98 0 - 9.4-39.1 H MET 98 - QD2 LEU 45 far 0 98 0 - 9.7-45.3 H THR 68 - QD2 LEU 45 far 0 99 0 - 10.0-18.4 Violated in 2 structures by 0.03 A. Peak 2008 from c13no.peaks (7.04, 0.64, 25.68 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.79: * QD TYR 59 + QD2 LEU 45 OK 79 99 80 100 1.9-13.3 2.2/2003=90, 93/2.1=88, 94/3.1=74, 86/1998=72...(14) QD TYR 59 - QD2 LEU 245 poor 10 99 30 33 2.0-51.3 2671/2.1=8, 2.2/281=6, ~2670=6, 94/3.1=6...(7) Violated in 5 structures by 1.41 A. Peak 2009 from c13no.peaks (7.97, 3.25, 30.89 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.82: * H ALA 57 + HB3 CYS 56 OK 82 82 100 100 2.8-4.3 4.4=100 H LYS 67 - HB3 CYS 56 far 0 64 0 - 8.2-12.5 H GLN 81 - HB3 CYS 56 far 0 60 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (8.34, 3.25, 30.89 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.22: * HE1 HIS 69 + HB3 CYS 56 OK 22 75 88 33 2.3-9.3 323/2016=24, 1528/2023=6, 2362/2021=6 H TYR 59 - HB3 CYS 56 far 8 83 10 - 6.2-8.0 Violated in 8 structures by 0.72 A. Peak 2011 from c13no.peaks (8.94, 3.25, 30.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.83: * H CYS 56 + HB3 CYS 56 OK 83 83 100 100 2.1-2.8 4.0=94, 447/1.8=77, 445/4.4=45, 2250/2016=37...(9) Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (8.94, 2.65, 30.78 ppm; 4.17 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H CYS 56 - HB2 CYS 56 Peak 2013 from c13no.peaks (7.97, 2.65, 30.78 ppm; 5.10 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ALA 57 - HB2 CYS 56 Peak 2014 from c13no.peaks (3.23, 2.66, 30.86 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.41: * HB3 CYS 56 + HB2 CYS 56 OK 41 41 100 100 1.8-1.8 1.8=100 HD3 ARG 78 - HB2 CYS 56 far 0 38 0 - 7.2-20.0 HD3 PRO 46 - HB2 CYS 256 far 0 32 0 - 7.7-97.1 HD3 ARG 71 - HB2 CYS 56 far 0 49 0 - 7.9-16.6 HD3 ARG 94 - HB2 CYS 56 far 0 30 0 - 8.1-45.3 HD3 PRO 46 - HB2 CYS 56 far 0 32 0 - 9.2-21.8 Violated in 0 structures by 0.00 A. Peak 2015 from c13no.peaks (2.65, 3.25, 30.89 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.79: * HB2 CYS 56 + HB3 CYS 56 OK 79 79 100 100 1.8-1.8 1.8=100 HG3 MET 98 - HB3 CYS 256 far 0 81 0 - 6.7-66.0 HG3 MET 98 - HB3 CYS 56 far 0 81 0 - 6.9-51.4 Violated in 0 structures by 0.00 A. Peak 2016 from c13no.peaks (2.94, 3.25, 30.89 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.73: * HB2 CYS 53 + HB3 CYS 56 OK 73 79 100 93 1.9-4.1 2017/1.8=70, 2250/4.0=36, 477/4.4=27, 2243/2342=27...(7) HB3 HIS 69 - HB3 CYS 56 far 8 64 13 - 4.3-7.8 HD2 ARG 58 - HB3 CYS 56 far 0 75 0 - 5.8-7.8 HB3 ASP 62 - HB3 CYS 256 far 0 82 0 - 9.0-97.6 HB2 TYR 59 - HB3 CYS 56 far 0 64 0 - 9.1-10.4 Violated in 4 structures by 0.02 A. Peak 2017 from c13no.peaks (2.93, 2.66, 30.86 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.55: * HB2 CYS 53 + HB2 CYS 56 OK 55 57 98 99 2.4-5.6 2232=79, 2016/1.8=78, 2250/4.0=39, 477/4.4=35...(6) HD2 ARG 58 - HB2 CYS 56 far 2 42 5 - 5.0-6.5 HB3 HIS 69 - HB2 CYS 56 far 2 32 5 - 5.3-8.9 HB3 ASP 62 - HB2 CYS 256 far 0 57 0 - 7.6-99.0 HB2 TYR 59 - HB2 CYS 56 far 0 32 0 - 8.1-10.4 Violated in 15 structures by 0.65 A. Peak 2018 from c13no.peaks (1.50, 2.66, 30.86 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.43: * HG2 ARG 58 + HB2 CYS 56 OK 43 43 100 100 3.1-4.5 2021/1.8=85, 2479=68, 3.0/2020=60, 3.0/1521=51...(9) HG12 ILE 61 - HB2 CYS 256 far 0 45 0 - 7.6-97.9 HD2 LYS 80 - HB2 CYS 56 far 0 29 0 - 10.0-25.2 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (1.34, 2.66, 30.86 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.72: * HB3 ARG 58 + HB2 CYS 56 OK 54 54 100 100 2.3-5.2 1.8/2020=61, 2022/1.8=59, 3.0/2018=56, 1521=54...(10) HG3 ARG 58 + HB2 CYS 56 OK 40 41 100 99 2.3-5.6 1.8/2018=68, ~2021=54, 3.0/2020=51, 3.0/1521=43...(9) HG13 ILE 61 - HB2 CYS 256 far 0 48 0 - 6.5-97.8 HG LEU 45 - HB2 CYS 56 far 0 29 0 - 8.3-21.6 HG LEU 79 - HB2 CYS 56 far 0 46 0 - 8.8-19.0 HG2 ARG 94 - HB2 CYS 56 far 0 56 0 - 8.9-44.6 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (0.94, 2.66, 30.86 ppm; 4.86 A): 1 out of 8 assignments used, quality = 0.39: * HB2 ARG 58 + HB2 CYS 56 OK 39 39 100 100 2.5-4.3 2023/1.8=89, 3.0/2018=71, 1.8/1521=68, 4.0/656=64...(10) QD1 ILE 61 - HB2 CYS 256 far 4 56 8 - 4.7-63.2 QG2 VAL 84 - HB2 CYS 256 far 1 50 3 - 5.5-60.6 QG2 VAL 84 - HB2 CYS 56 far 1 50 3 - 5.7-23.9 HG LEU 66 - HB2 CYS 56 far 0 55 0 - 6.6-10.1 QD2 LEU 82 - HB2 CYS 56 far 0 23 0 - 8.0-20.6 QD1 LEU 50 - HB2 CYS 256 far 0 54 0 - 9.3-64.4 QD1 LEU 50 - HB2 CYS 56 far 0 54 0 - 10.0-14.9 Violated in 1 structures by 0.01 A. Peak 2021 from c13no.peaks (1.50, 3.25, 30.89 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.48: * HG2 ARG 58 + HB3 CYS 56 OK 48 66 73 99 4.0-6.0 2018/1.8=71, 3.0/2023=60, 3.0/2022=49, ~2020=38...(10) HG12 ILE 61 - HB3 CYS 256 far 0 68 0 - 8.3-96.4 HD2 LYS 80 - HB3 CYS 56 far 0 45 0 - 9.6-23.9 Violated in 20 structures by 1.09 A. Peak 2022 from c13no.peaks (1.34, 3.25, 30.89 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.84: * HB3 ARG 58 + HB3 CYS 56 OK 77 80 98 100 3.4-4.7 1.8/2023=67, 3.0/2021=57, 1521/1.8=53, ~2020=43...(10) HG3 ARG 58 + HB3 CYS 56 OK 28 62 45 100 3.5-6.4 1.8/2021=70, 3.0/2023=55, ~2018=47, ~2479=42...(10) HG13 ILE 61 - HB3 CYS 256 far 0 73 0 - 7.3-96.4 HG LEU 79 - HB3 CYS 56 far 0 69 0 - 8.2-17.4 HG LEU 45 - HB3 CYS 56 far 0 45 0 - 8.5-22.8 Violated in 5 structures by 0.02 A. Peak 2023 from c13no.peaks (0.94, 3.25, 30.89 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.59: * HB2 ARG 58 + HB3 CYS 56 OK 59 60 98 100 2.8-5.5 2020/1.8=67, 3.0/2021=66, 1.8/2022=63, ~1521=49...(10) QD1 ILE 61 - HB3 CYS 256 far 4 83 5 - 4.9-62.0 QG2 VAL 84 - HB3 CYS 56 far 2 75 3 - 4.1-22.8 HG LEU 66 - HB3 CYS 56 far 0 80 0 - 6.3-9.4 QG2 VAL 84 - HB3 CYS 256 far 0 75 0 - 6.4-60.6 QD2 LEU 82 - HB3 CYS 56 far 0 36 0 - 8.9-19.4 QD1 LEU 50 - HB3 CYS 56 far 0 80 0 - 9.4-14.5 QD1 ILE 61 - HB3 CYS 56 far 0 83 0 - 9.8-14.7 Violated in 8 structures by 0.39 A. Peak 2024 from c13no.peaks (7.52, 4.11, 59.95 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * H HIS 75 + HA HIS 75 OK 100 100 100 100 2.7-2.9 2.9=100 H ARG 78 + HA HIS 75 OK 82 97 100 84 3.5-4.3 768=43, 767/2570=34, 614/3.6=23, 3.9/2572=20...(10) H HIS 75 - HA HIS 275 far 0 100 0 - 7.1-06.1 HE21 GLN 81 - HA HIS 75 far 0 90 0 - 8.6-13.7 H ARG 78 - HA HIS 275 far 0 97 0 - 9.9-04.4 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (7.65, 4.11, 59.95 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.98: * H LYS 76 + HA HIS 75 OK 98 98 100 100 3.5-3.6 3.6=100 H LYS 76 - HA HIS 275 far 0 98 0 - 6.0-05.1 HE21 GLN 89 - HA HIS 75 far 0 73 0 - 8.1-31.4 HE21 GLN 89 - HA HIS 275 far 0 73 0 - 8.8-92.4 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (7.52, 2.98, 30.85 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.93: * H HIS 75 + HB2 HIS 75 OK 93 93 100 100 2.1-3.2 4.0=100 H ARG 78 - HB2 HIS 75 far 4 87 5 - 5.2-6.3 H HIS 75 - HB2 HIS 275 far 0 93 0 - 7.3-05.1 H ARG 78 - HB2 HIS 275 far 0 87 0 - 9.6-02.2 Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (1.86, 2.97, 30.85 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.52: HB3 HIS 75 + HB2 HIS 75 OK 52 52 100 100 1.8-1.8 1.8=100 HB3 ARG 71 - HB2 HIS 75 poor 10 93 23 47 1.9-8.4 4.7/629=26, 6.1/2619=13, 3.8/1495=10, 7.1/1506=8 HG3 ARG 71 - HB2 HIS 75 far 6 83 8 - 3.6-8.4 HB3 HIS 75 - HB2 HIS 275 far 1 52 3 - 4.9-06.8 HB3 ARG 71 - HB2 HIS 275 far 0 93 0 - 5.5-07.9 HB3 LEU 54 - HB2 HIS 75 far 0 94 0 - 6.1-16.5 HG3 ARG 71 - HB2 HIS 275 far 0 83 0 - 6.9-07.2 HB3 LEU 66 - HB2 HIS 75 far 0 92 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.65, 2.98, 30.85 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.88: * H LYS 76 + HB2 HIS 75 OK 88 89 100 100 2.4-4.0 4.7=75, 2388/1.8=73, 1280/517=63, 615/4.0=39...(11) H LYS 76 - HB2 HIS 275 far 0 89 0 - 7.0-03.5 HE21 GLN 89 - HB2 HIS 75 far 0 63 0 - 8.9-32.8 HE21 GLN 89 - HB2 HIS 275 far 0 63 0 - 8.9-91.1 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (0.93, 3.29, 29.89 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.87: * HG LEU 66 + HB2 HIS 51 OK 83 83 100 100 2.6-3.8 1896/1.8=86, 2482=84, 1897/3.0=68, 3.0/2703=56...(9) QD1 LEU 50 + HB2 HIS 51 OK 22 84 33 80 3.8-7.1 5.2/430=39, 1343/5.9=24, 599/6.9=23, 7.1=22...(6) QD1 ILE 61 - HB2 HIS 251 far 2 78 3 - 4.5-65.8 QD1 ILE 61 - HB2 HIS 51 far 2 78 3 - 5.8-9.6 QD1 LEU 50 - HB2 HIS 251 far 0 84 0 - 6.0-65.2 QD2 LEU 82 - HB2 HIS 51 far 0 66 0 - 6.6-20.4 QG2 VAL 84 - HB2 HIS 251 far 0 50 0 - 8.0-55.0 QG2 VAL 84 - HB2 HIS 51 far 0 50 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (0.93, 2.69, 29.89 ppm; 4.16 A): 2 out of 9 assignments used, quality = 0.85: * HG LEU 66 + HB3 HIS 51 OK 81 81 100 100 2.6-4.7 1896=91, 2482/1.8=67, 1897/3.0=65, 737/4.3=48...(11) QD1 LEU 50 + HB3 HIS 51 OK 21 82 33 79 2.4-6.9 436/4.0=32, 1343/5.9=23, 599/6.9=21, 7.1=20...(7) QD1 ILE 61 - HB3 HIS 51 far 8 77 10 - 4.5-10.9 QD1 LEU 50 - HB3 HIS 251 far 4 82 5 - 4.8-66.5 QD1 ILE 61 - HB3 HIS 251 far 2 77 3 - 4.5-66.3 QD2 LEU 82 - HB3 HIS 51 far 0 64 0 - 7.1-18.9 QG2 VAL 84 - HB3 HIS 51 far 0 49 0 - 7.9-25.3 QG2 VAL 84 - HB3 HIS 251 far 0 49 0 - 7.9-54.7 HG LEU 66 - HB3 HIS 251 far 0 81 0 - 9.7-01.8 Violated in 8 structures by 0.07 A. Peak 2033 from c13no.peaks (8.80, 3.85, 66.78 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.74: * H ASN 65 + HA THR 64 OK 74 74 100 100 3.5-3.6 3.6=100 H ILE 61 - HA THR 64 far 0 96 0 - 7.5-9.8 H ASN 65 - HA THR 264 far 0 74 0 - 7.6-09.0 H ILE 61 - HA THR 264 far 0 96 0 - 8.7-04.7 H HIS 51 - HA THR 64 far 0 96 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (4.76, 4.14, 68.54 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + HB THR 64 far 0 53 0 - 7.2-27.0 Violated in 20 structures by 14.87 A. Peak 2037 from c13no.peaks (8.80, 4.14, 68.54 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.72: * H ASN 65 + HB THR 64 OK 72 72 100 100 2.3-2.8 414=91, 421/2.1=60, 240/238=49, 1012/1045=35...(10) H ASN 65 - HB THR 264 far 2 72 3 - 5.1-10.2 H ILE 61 - HB THR 64 far 0 95 0 - 5.6-8.8 H ILE 61 - HB THR 264 far 0 95 0 - 5.8-06.8 H HIS 51 - HB THR 64 far 0 94 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.93, 4.16, 68.39 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.41: * HB3 ASP 62 + HB THR 64 OK 41 51 100 80 2.6-5.0 1882/3.0=52, 236/238=29, 679/7.4=17, 1055/1054=17 HB3 ASP 62 - HB THR 264 far 0 51 0 - 5.6-09.7 HD2 ARG 58 - HB THR 264 far 0 35 0 - 5.6-06.4 HB2 TYR 59 - HB THR 264 far 0 25 0 - 7.1-05.6 HB3 HIS 69 - HB THR 264 far 0 25 0 - 7.7-04.2 HB2 CYS 53 - HB THR 264 far 0 52 0 - 7.7-00.8 HB3 HIS 69 - HB THR 64 far 0 25 0 - 8.5-10.4 HB2 CYS 53 - HB THR 64 far 0 52 0 - 8.8-13.8 Violated in 6 structures by 0.21 A. Peak 2041 from c13no.peaks (7.32, 4.29, 63.79 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.41: QE PHE 41 + HA PRO 43 OK 26 27 100 97 2.2-4.3 2.2/142=56, 127=45, 2.2/119=35, ~145=27...(11) HZ PHE 41 + HA PRO 43 OK 21 23 100 91 2.3-4.8 2.2/127=46, 142=44, 145/2.3=26, 3.8/119=25...(7) QE PHE 41 - HA PRO 243 far 1 27 5 - 4.3-83.9 HZ PHE 41 - HA PRO 243 far 1 23 5 - 3.6-05.2 Violated in 0 structures by 0.00 A. Peak 2043 from c13no.peaks (7.31, 2.02, 32.46 ppm; 4.93 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 41 + HB3 PRO 43 OK 85 86 100 100 3.0-5.0 127/2.3=82, ~142=58, ~145=46, 2662/1.8=45...(12) HZ PHE 41 + HB3 PRO 43 OK 73 80 93 98 2.7-6.6 142/2.3=74, ~127=61, 145/1.8=57, ~2041=34...(7) QE PHE 41 - HB3 PRO 243 far 4 86 5 - 3.5-83.0 HZ PHE 41 - HB3 PRO 243 far 4 80 5 - 3.6-06.7 H LEU 50 - HB3 PRO 43 far 3 67 5 - 6.2-18.3 H LEU 50 - HB3 PRO 243 far 0 67 0 - 7.6-98.5 Violated in 0 structures by 0.00 A. Peak 2044 from c13no.peaks (7.54, 2.03, 27.02 ppm; 4.52 A): 2 out of 8 assignments used, quality = 0.98: * H ARG 78 + HG3 ARG 78 OK 96 96 100 100 1.9-2.4 767=96, 2193/3.0=75, 1558/582=61, ~1458=56...(18) H HIS 75 + HG3 ARG 78 OK 63 75 90 93 4.3-6.1 2.9/2570=64, 530/1.8=44, 826/836=27, ~1739=19...(8) HE21 GLN 81 - HG3 ARG 78 far 2 99 3 - 5.8-10.9 QE PHE 70 - HG3 ARG 78 far 2 80 3 - 5.1-11.9 H ARG 78 - HG3 ARG 278 far 0 96 0 - 8.6-07.3 H ARG 78 - HG2 PRO 37 far 0 96 0 - 9.0-43.9 H HIS 75 - HG3 ARG 278 far 0 75 0 - 9.1-04.8 QE PHE 70 - HG3 ARG 278 far 0 80 0 - 9.9-75.3 Violated in 0 structures by 0.00 A. Peak 2045 from c13no.peaks (8.34, 2.04, 27.02 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: HE1 HIS 69 + HG3 ARG 78 far 12 95 13 - 3.4-17.3 H SER 63 + HG2 PRO 37 far 2 88 3 - 4.6-28.5 H SER 63 + HG3 ARG 78 far 0 91 0 - 8.0-21.5 Reference assignment not found: H ASP 44 - HG3 PRO 43 Violated in 19 structures by 6.33 A. Peak 2047 from c13no.peaks (4.88, 2.03, 27.02 ppm; 4.20 A): 2 out of 6 assignments used, quality = 0.76: * HA ASP 36 + HG2 PRO 37 OK 66 99 95 70 4.2-6.1 5.7=40, ~121=17, ~1756=17, ~1755=17 HA ASP 42 + HG2 PRO 37 OK 30 100 43 70 3.5-11.0 2437/2052=66, 2436/2051=9, ~1708=2, ~1707=2 HA ASP 36 - HG2 PRO 237 far 0 99 0 - 7.3-15.3 HA HIS 51 - HG2 PRO 37 far 0 98 0 - 7.6-30.2 HA ASP 42 - HG2 PRO 237 far 0 100 0 - 8.1-09.9 HA HIS 51 - HG2 PRO 237 far 0 98 0 - 8.6-00.0 Violated in 7 structures by 0.05 A. Peak 2048 from c13no.peaks (4.88, 1.94, 27.02 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 2050 from c13no.peaks (4.29, 2.04, 27.02 ppm; 4.03 A): 1 out of 14 assignments used, quality = 0.22: HA ALA 39 + HG2 PRO 37 OK 22 82 48 57 3.6-7.1 2.1/1303=26, ~2401=22, 6.1/1815=18, 8.8=10 HA GLU 40 - HG2 PRO 37 far 16 93 18 - 3.4-9.4 HA PRO 43 - HG2 PRO 37 far 12 68 18 - 3.4-15.7 HA VAL 102 - HG3 ARG 278 far 2 96 3 - 4.0-64.8 HA VAL 102 - HG3 ARG 78 far 2 96 3 - 4.0-47.0 HA GLU 40 - HG2 PRO 237 far 2 93 3 - 4.8-06.9 HA ALA 39 - HG2 PRO 237 far 2 82 3 - 3.3-10.0 HA PRO 43 - HG2 PRO 237 far 2 68 3 - 4.5-09.9 HA VAL 102 - HG2 PRO 37 far 0 93 0 - 6.7-68.4 HA ALA 96 - HG3 ARG 78 far 0 81 0 - 7.8-35.1 HA ALA 96 - HG2 PRO 237 far 0 77 0 - 8.0-57.4 HA ALA 96 - HG2 PRO 37 far 0 77 0 - 8.4-63.2 HA LEU 82 - HG3 ARG 78 far 0 97 0 - 8.5-12.0 HA LEU 82 - HG3 ARG 278 far 0 97 0 - 9.8-08.8 Reference assignment not found: HA PRO 43 - HG3 PRO 43 Violated in 18 structures by 1.53 A. Peak 2051 from c13no.peaks (3.86, 2.03, 27.02 ppm; 3.11 A): 3 out of 17 assignments used, quality = 1.00: HD2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 * HD3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 43 + HG2 PRO 37 OK 24 86 30 93 3.4-12.3 1.8/2052=58, 398/2.3=31, ~630=30, ~763=29...(10) HA LEU 79 - HG3 ARG 78 far 17 97 18 - 3.7-6.4 HB2 SER 100 - HG2 PRO 37 far 2 96 3 - 4.1-63.0 HD3 PRO 37 - HG2 PRO 237 far 0 100 0 - 5.2-13.5 HB2 SER 100 - HG3 ARG 78 far 0 96 0 - 5.8-46.1 HD2 PRO 37 - HG2 PRO 237 far 0 100 0 - 6.4-15.3 HA LEU 79 - HG3 ARG 278 far 0 97 0 - 6.9-06.2 HD2 PRO 43 - HG2 PRO 237 far 0 86 0 - 7.1-11.7 HA THR 64 - HG3 ARG 78 far 0 99 0 - 7.4-18.5 HB2 SER 100 - HG3 ARG 278 far 0 96 0 - 7.9-71.0 HA THR 64 - HG3 ARG 278 far 0 99 0 - 9.2-96.5 HB3 SER 88 - HG3 ARG 278 far 0 84 0 - 9.2-96.3 HB2 SER 100 - HG2 PRO 237 far 0 96 0 - 9.4-46.1 HA THR 64 - HG2 PRO 37 far 0 98 0 - 9.5-31.1 HA LEU 79 - HG2 PRO 37 far 0 97 0 - 9.5-43.0 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (3.67, 2.04, 27.02 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.38: HD3 PRO 43 + HG2 PRO 37 OK 38 89 48 91 2.1-13.1 630/2.3=56, ~763=34, 404/3.8=21, ~398=20...(12) HD3 PRO 43 - HG2 PRO 237 far 0 89 0 - 6.4-11.3 HA3 GLY 49 - HG2 PRO 237 far 0 79 0 - 7.3-06.9 HA3 GLY 49 - HG2 PRO 37 far 0 79 0 - 7.4-23.9 Reference assignment not found: HD3 PRO 43 - HG3 PRO 43 Violated in 17 structures by 2.87 A. Peak 2053 from c13no.peaks (3.83, 1.94, 27.02 ppm; 3.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2054 from c13no.peaks (3.66, 1.94, 27.02 ppm; 3.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 2055 from c13no.peaks (0.57, 3.79, 50.69 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.87: * QD1 LEU 45 + HD2 PRO 46 OK 87 87 100 100 1.8-3.7 2062/1.8=69, 2666=68, 3.1/2056=49, 379/3.8=46...(10) QD1 LEU 45 - HD2 PRO 246 far 2 87 3 - 4.1-71.8 Violated in 1 structures by 0.00 A. Peak 2056 from c13no.peaks (0.86, 3.79, 50.69 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.83: * HB2 LEU 45 + HD2 PRO 46 OK 83 83 100 100 1.5-3.4 2061/1.8=75, 1.8/2064=66, 1687=65, 3.1/2055=63...(11) HB2 LEU 45 - HD2 PRO 246 far 0 83 0 - 6.8-04.7 QD2 LEU 54 - HD2 PRO 46 far 0 65 0 - 7.1-20.1 QD2 LEU 54 - HD2 PRO 246 far 0 65 0 - 7.5-62.9 QG1 VAL 102 - HD2 PRO 246 far 0 60 0 - 7.5-20.4 QG2 VAL 102 - HD2 PRO 246 far 0 79 0 - 8.1-20.2 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (4.39, 3.79, 50.69 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.97: * HA PRO 46 + HD2 PRO 46 OK 97 97 100 100 3.6-4.1 3.6=100 HA PRO 46 - HD2 PRO 246 far 5 97 5 - 4.7-01.9 Violated in 15 structures by 0.04 A. Peak 2058 from c13no.peaks (7.51, 3.79, 50.69 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 45 + HD2 PRO 46 OK 99 99 100 100 3.0-4.7 786=99, 783/2055=64, 3.9/2056=62, 779/1688=59...(11) H LEU 45 - HD2 PRO 246 far 2 99 3 - 5.7-03.4 Violated in 15 structures by 0.06 A. Peak 2059 from c13no.peaks (7.51, 3.20, 50.69 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HD3 PRO 46 OK 100 100 100 100 2.0-5.1 4.8=100 H LEU 45 - HD3 PRO 246 far 7 100 8 - 5.4-04.3 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (3.20, 3.79, 50.69 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: * HD3 PRO 46 + HD2 PRO 46 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 58 - HD2 PRO 246 far 4 83 5 - 4.3-01.8 HD3 ARG 58 - HD2 PRO 46 far 0 83 0 - 4.5-15.9 HD3 PRO 46 - HD2 PRO 246 far 0 99 0 - 5.6-05.3 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (0.86, 3.20, 50.69 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.89: * HB2 LEU 45 + HD3 PRO 46 OK 89 89 100 100 1.2-4.6 2056/1.8=76, 3.0/2065=72, 1.8/2063=66, 4.8=61...(13) HB2 LEU 45 - HD3 PRO 246 far 2 89 3 - 5.2-05.7 QD2 LEU 54 - HD3 PRO 46 far 0 71 0 - 7.4-21.0 QG1 VAL 102 - HD3 PRO 246 far 0 65 0 - 8.5-20.1 QD2 LEU 54 - HD3 PRO 246 far 0 71 0 - 8.6-63.7 QG2 VAL 102 - HD3 PRO 246 far 0 85 0 - 9.1-20.0 Violated in 4 structures by 0.10 A. Peak 2062 from c13no.peaks (0.57, 3.20, 50.69 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.93: * QD1 LEU 45 + HD3 PRO 46 OK 93 93 100 100 2.1-4.3 2055/1.8=78, 2667=66, 379/2065=56, 3.1/2061=53...(13) QD1 LEU 45 - HD3 PRO 246 far 5 93 5 - 3.4-71.6 Violated in 8 structures by 0.12 A. Peak 2063 from c13no.peaks (1.22, 3.20, 50.69 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.71: * HB3 LEU 45 + HD3 PRO 46 OK 71 71 100 100 2.2-4.6 1.8/2061=86, 3.0/2065=81, 4.8=79, 2064/1.8=78...(15) HB3 LEU 45 - HD3 PRO 246 far 2 71 3 - 4.7-05.2 HB2 LEU 50 - HD3 PRO 246 far 0 100 0 - 6.7-05.4 HB2 LEU 50 - HD3 PRO 46 far 0 100 0 - 7.7-15.2 QG2 THR 68 - HD3 PRO 246 far 0 100 0 - 8.3-65.6 Violated in 5 structures by 0.04 A. Peak 2064 from c13no.peaks (1.22, 3.79, 50.69 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.65: * HB3 LEU 45 + HD2 PRO 46 OK 65 65 100 100 1.3-3.6 1.8/2056=86, 4.8=78, 2063/1.8=77, 3.1/2055=72...(12) HB3 LEU 45 - HD2 PRO 246 far 0 65 0 - 6.2-04.2 HB2 LEU 50 - HD2 PRO 246 far 0 99 0 - 6.7-04.9 QG2 THR 68 - HD2 PRO 246 far 0 99 0 - 7.8-65.3 HB2 LEU 50 - HD2 PRO 46 far 0 99 0 - 7.9-15.2 Violated in 1 structures by 0.02 A. Peak 2065 from c13no.peaks (4.55, 3.20, 50.69 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 45 + HD3 PRO 46 OK 99 99 100 99 2.1-2.5 3.8=72, 3.0/2061=42, 379/2062=38, 3.0/2063=36...(14) HA LEU 45 - HD3 PRO 246 far 0 99 0 - 6.4-05.5 HA MET 98 - HD3 PRO 246 far 0 100 0 - 9.8-57.6 Violated in 4 structures by 0.07 A. Peak 2068 from c13no.peaks (4.44, 3.73, 51.25 ppm; 2.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 2069 from c13no.peaks (4.44, 3.88, 51.25 ppm; 2.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 2073 from c13no.peaks (8.13, 4.20, 47.05 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.94: * H GLY 48 + HA3 GLY 47 OK 94 94 100 100 2.1-3.6 3.6=100 H GLY 48 - HA3 GLY 247 far 14 94 15 - 2.3-05.9 H SER 100 - HA3 GLY 47 far 2 93 3 - 4.7-59.2 H ASP 42 - HA3 GLY 247 far 0 94 0 - 6.6-04.8 H ASP 42 - HA3 GLY 47 far 0 94 0 - 6.7-12.3 H PHE 41 - HA3 GLY 47 far 0 58 0 - 6.8-16.3 H PHE 41 - HA3 GLY 247 far 0 58 0 - 7.1-06.0 H MET 98 - HA3 GLY 247 far 0 98 0 - 8.8-53.4 H MET 98 - HA3 GLY 47 far 0 98 0 - 10.0-53.8 Violated in 0 structures by 0.00 A. Peak 2074 from c13no.peaks (8.13, 4.09, 47.07 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.91: * H GLY 48 + HA2 GLY 47 OK 91 91 100 100 2.2-3.6 3.6=100 H GLY 48 - HA2 GLY 247 far 14 91 15 - 2.2-04.3 H ASP 42 - HA2 GLY 47 far 5 91 5 - 6.2-13.6 H SER 100 - HA2 GLY 47 far 2 94 3 - 4.6-60.8 H ASP 42 - HA2 GLY 247 far 0 91 0 - 6.9-03.2 H MET 98 - HA2 GLY 247 far 0 97 0 - 8.3-52.1 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (9.31, 4.09, 47.07 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.97: * H GLY 47 + HA2 GLY 47 OK 97 97 100 100 2.3-3.0 3.0=100 H GLY 47 - HA2 GLY 247 far 12 97 13 - 4.0-03.8 H LEU 54 - HA2 GLY 247 far 0 97 0 - 6.0-89.3 Violated in 0 structures by 0.00 A. Peak 2078 from c13no.peaks (4.39, 4.09, 47.07 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.86: * HA PRO 46 + HA2 GLY 47 OK 86 97 100 89 4.3-4.7 5.2=63, 696/3.6=57, 2634/2633=15, 2162/2160=13 HA PRO 46 - HA2 GLY 247 far 5 97 5 - 4.8-03.9 Violated in 14 structures by 0.08 A. Peak 2079 from c13no.peaks (6.70, 3.97, 45.75 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.95: * QE TYR 59 + HA2 GLY 49 OK 95 95 100 100 2.0-4.1 220/1.8=89, 2.2/85=74, 219=72, ~86=66...(9) QE TYR 59 - HA2 GLY 249 far 5 95 5 - 3.4-82.0 QE PHE 60 - HA2 GLY 49 far 3 64 5 - 5.9-11.0 QE PHE 60 - HA2 GLY 249 far 0 64 0 - 8.3-78.3 Violated in 0 structures by 0.00 A. Peak 2080 from c13no.peaks (6.70, 3.65, 45.75 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.96: * QE TYR 59 + HA3 GLY 49 OK 96 96 100 100 1.9-4.8 219/1.8=91, 2.2/86=89, 220=83, 873/3.0=60...(9) QE TYR 59 - HA3 GLY 249 far 5 96 5 - 2.8-81.0 QE PHE 60 - HA3 GLY 49 far 0 65 0 - 6.1-11.0 QE PHE 60 - HA3 GLY 249 far 0 65 0 - 8.3-77.2 Violated in 2 structures by 0.02 A. Peak 2081 from c13no.peaks (7.30, 3.65, 45.75 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.97: * H LEU 50 + HA3 GLY 49 OK 97 97 100 100 2.1-3.6 3.5=100 QE PHE 41 - HA3 GLY 49 poor 13 99 23 58 2.8-15.8 279/6.4=24, 2.2/120=20, 2104/6.4=11, 2659/5.3=10...(6) HZ PHE 41 - HA3 GLY 49 far 5 99 5 - 2.2-18.3 QE PHE 41 - HA3 GLY 249 far 5 99 5 - 4.9-80.1 HZ PHE 41 - HA3 GLY 249 far 0 99 0 - 6.7-01.0 H LEU 50 - HA3 GLY 249 far 0 97 0 - 7.4-04.0 Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (7.04, 3.65, 45.75 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.95: * QD TYR 59 + HA3 GLY 49 OK 95 95 100 100 1.9-4.1 86=94, 85/1.8=83, 2.2/220=70, ~219=58...(8) QD TYR 59 - HA3 GLY 249 far 5 95 5 - 3.3-80.6 Violated in 1 structures by 0.04 A. Peak 2083 from c13no.peaks (7.04, 3.97, 45.75 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.94: * QD TYR 59 + HA2 GLY 49 OK 94 94 100 100 1.9-4.6 86/1.8=96, 85=86, 2.2/2079=81, ~220=68...(9) QD TYR 59 - HA2 GLY 249 far 5 94 5 - 3.1-81.7 Violated in 1 structures by 0.02 A. Peak 2084 from c13no.peaks (7.30, 3.97, 45.75 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.95: * H LEU 50 + HA2 GLY 49 OK 95 95 100 100 2.2-3.5 3.5=100 QE PHE 41 - HA2 GLY 49 far 12 98 13 - 4.2-15.7 QE PHE 41 - HA2 GLY 249 far 7 98 8 - 4.3-79.3 HZ PHE 41 - HA2 GLY 49 far 5 98 5 - 3.9-18.3 HZ PHE 41 - HA2 GLY 249 far 0 98 0 - 6.7-00.0 H LEU 50 - HA2 GLY 249 far 0 95 0 - 6.9-05.2 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (8.14, 3.82, 45.63 ppm; 3.60 A): 2 out of 19 assignments used, quality = 0.83: H SER 100 + HA3 GLY 99 OK 65 65 100 100 2.1-3.5 3.6=100 * H GLY 48 + HA3 GLY 48 OK 52 52 100 100 2.3-3.0 3.0=100 H ASP 42 - HA3 GLY 48 poor 12 52 40 59 2.2-15.1 1560/1.8=40, 501=19, 862/3.5=11, 1561/5.3=6 H MET 98 - HA3 GLY 99 poor 9 57 55 30 4.0-6.1 6.4=18, 265/7.9=9, 2087/1.8=6 H ASP 42 - HA3 GLY 248 far 7 52 13 - 2.2-04.5 H ALA 95 - HA3 GLY 99 far 2 66 3 - 5.0-16.2 H GLY 48 - HA3 GLY 248 far 1 52 3 - 4.8-05.6 H GLY 97 - HA3 GLY 99 far 1 38 3 - 4.9-8.9 H ASP 42 - HA3 GLY 99 far 0 48 0 - 5.3-62.5 H GLY 97 - HA3 GLY 299 far 0 38 0 - 6.5-89.8 H SER 100 - HA3 GLY 299 far 0 65 0 - 6.7-90.4 H ALA 95 - HA3 GLY 299 far 0 66 0 - 8.1-87.3 H SER 100 - HA3 GLY 48 far 0 70 0 - 8.5-59.2 H GLY 97 - HA3 GLY 48 far 0 41 0 - 9.3-54.5 H ASP 42 - HA3 GLY 299 far 0 48 0 - 9.3-52.6 H TYR 87 - HA3 GLY 99 far 0 65 0 - 9.7-29.4 H MET 98 - HA3 GLY 299 far 0 57 0 - 9.8-89.6 H GLY 48 - HA3 GLY 299 far 0 48 0 - 9.9-50.9 H THR 68 - HA3 GLY 99 far 0 58 0 - 10.0-46.3 Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 3 out of 18 assignments used, quality = 0.88: * H SER 100 + HA2 GLY 99 OK 67 67 100 100 2.1-3.6 3.6=100 H GLY 48 + HA2 GLY 48 OK 54 54 100 100 2.3-2.9 3.0=100 H ASP 42 + HA2 GLY 48 OK 24 54 55 81 2.1-15.4 1560=51, 4.6/121=34, 501/1.8=19, 862/3.5=12...(7) H MET 98 - HA2 GLY 99 poor 14 58 73 34 3.8-5.6 6.4=21, 265/7.9=11, 2086/1.8=5 H ASP 42 - HA2 GLY 248 poor 11 54 20 - 2.8-06.1 H GLY 97 - HA2 GLY 299 far 0 39 0 - 5.4-90.4 H GLY 97 - HA2 GLY 99 far 0 39 0 - 5.6-9.2 H GLY 48 - HA2 GLY 248 far 0 54 0 - 5.6-07.3 H SER 100 - HA2 GLY 299 far 0 67 0 - 5.7-91.6 H ALA 95 - HA2 GLY 99 far 0 68 0 - 5.8-16.0 H ALA 95 - HA2 GLY 299 far 0 68 0 - 6.7-87.9 H ASP 42 - HA2 GLY 99 far 0 49 0 - 7.0-62.9 H TYR 87 - HA2 GLY 99 far 0 67 0 - 8.7-29.4 H GLY 48 - HA2 GLY 99 far 0 49 0 - 8.9-58.4 H MET 98 - HA2 GLY 299 far 0 58 0 - 9.2-90.5 H SER 100 - HA2 GLY 48 far 0 72 0 - 9.2-59.5 H THR 68 - HA2 GLY 99 far 0 60 0 - 9.6-47.7 H ASP 42 - HA2 GLY 299 far 0 49 0 - 9.8-52.8 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (8.17, 4.01, 45.74 ppm; 2.97 A): 1 out of 10 assignments used, quality = 0.84: * H GLY 97 + HA3 GLY 97 OK 84 84 100 100 2.3-2.9 2.9=100 H GLY 97 - HA3 GLY 297 far 0 84 0 - 4.5-94.5 H SER 100 - HA3 GLY 97 far 0 48 0 - 4.8-10.0 H ALA 95 - HA3 GLY 97 far 0 44 0 - 5.6-9.7 H SER 100 - HA3 GLY 297 far 0 48 0 - 7.4-86.3 H ALA 92 - HA3 GLY 97 far 0 68 0 - 8.3-15.2 H TYR 87 - HA3 GLY 97 far 0 48 0 - 8.6-22.5 H ALA 95 - HA3 GLY 297 far 0 44 0 - 9.4-93.4 H GLU 91 - HA3 GLY 97 far 0 72 0 - 9.6-17.3 H SER 88 - HA3 GLY 97 far 0 87 0 - 9.7-21.5 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (8.49, 4.01, 45.74 ppm; 3.62 A): 0 out of 3 assignments used, quality = 0.00: H ASN 38 + HA3 GLY 97 far 0 73 0 - 7.4-62.0 H ASN 38 + HA3 GLY 297 far 0 73 0 - 9.0-54.4 H GLU 90 + HA3 GLY 97 far 0 70 0 - 9.9-17.9 Violated in 20 structures by 10.36 A. Peak 2091 from c13no.peaks (7.92, 3.97, 45.75 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.92: * H GLY 49 + HA2 GLY 49 OK 92 92 100 100 2.3-2.9 3.0=100 H GLY 49 - HA2 GLY 249 far 0 92 0 - 6.7-05.3 H THR 64 - HA2 GLY 49 far 0 88 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (7.92, 3.65, 45.75 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.93: * H GLY 49 + HA3 GLY 49 OK 93 93 100 100 2.3-3.0 3.0=100 H GLY 49 - HA3 GLY 249 far 0 93 0 - 7.2-06.3 H THR 64 - HA3 GLY 49 far 0 89 0 - 7.8-14.4 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (7.91, 3.82, 45.63 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.71: * H GLY 49 + HA3 GLY 48 OK 71 71 100 100 2.2-3.6 3.5=100 H GLY 49 - HA3 GLY 248 far 2 71 3 - 4.0-04.2 H THR 64 - HA3 GLY 48 far 0 69 0 - 7.9-17.8 H GLY 49 - HA3 GLY 99 far 0 65 0 - 8.9-55.8 H PHE 70 - HA3 GLY 99 far 0 66 0 - 10.0-47.8 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (0.64, 3.65, 45.75 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.79: * QD2 LEU 45 + HA3 GLY 49 OK 79 99 80 100 1.8-13.1 1998=87, 2000/1.8=86, 3.1/2097=63, 281/220=54...(16) QD2 LEU 45 - HA3 GLY 249 poor 20 99 20 - 2.1-71.2 Violated in 4 structures by 1.48 A. Peak 2095 from c13no.peaks (0.64, 3.97, 45.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.78: * QD2 LEU 45 + HA2 GLY 49 OK 78 98 80 100 1.9-13.0 2000=79, 1998/1.8=72, 3.1/2096=52, 281/2079=42...(15) QD2 LEU 45 - HA2 GLY 249 lone 4 98 23 17 2.0-71.5 2000=4, 2008/85=4, 281/219=3, 3.1/2096=2...(7) Violated in 4 structures by 1.50 A. Peak 2096 from c13no.peaks (1.25, 3.97, 45.75 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.76: * HB3 LEU 45 + HA2 GLY 49 OK 76 95 80 100 1.9-12.5 2097/1.8=74, 865/3.0=63, 3.1/2095=62, ~1998=43...(12) HG2 ARG 52 - HA2 GLY 49 far 7 94 8 - 4.3-10.6 HB3 LEU 45 - HA2 GLY 249 lone 3 95 23 13 2.7-03.9 2097/1.8=3, 3.1/2095=3, 92/85=2, 1.8/1693=2 Violated in 5 structures by 1.40 A. Peak 2097 from c13no.peaks (1.25, 3.65, 45.75 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.77: HB3 LEU 45 + HA3 GLY 49 OK 77 97 80 100 2.1-12.9 2096/1.8=74, 865/3.0=63, 3.1/2094=58, 2361=44...(12) HG2 ARG 52 - HA3 GLY 49 far 7 96 8 - 3.6-10.1 HB3 LEU 45 - HA3 GLY 249 lone 3 97 23 14 2.0-04.9 2096/1.8=3, 92/86=3, 2361=3, ~2000=2...(6) Violated in 8 structures by 1.54 A. Peak 2098 from c13no.peaks (7.30, 4.14, 55.83 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.88: * H LEU 50 + HA LEU 50 OK 88 88 100 100 2.3-2.9 3.0=100 QE PHE 41 - HA LEU 50 far 7 91 8 - 2.6-19.2 HZ PHE 41 - HA LEU 50 far 2 91 3 - 2.1-22.1 H LEU 50 - HA LEU 250 far 2 88 3 - 5.0-04.7 QE PHE 41 - HA LEU 250 far 0 91 0 - 5.7-77.6 HZ PHE 41 - HA LEU 250 far 0 91 0 - 7.0-98.1 QE PHE 41 - HA ALA 255 far 0 99 0 - 9.5-67.1 HZ PHE 41 - HA ALA 255 far 0 99 0 - 9.8-86.3 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (7.30, 1.58, 27.30 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.97: * H LEU 50 + HG LEU 50 OK 96 98 98 100 1.8-4.3 592=92, 599/2.1=57, 594/2.9=54, 596/2.1=54...(10) QE PHE 41 + HG LEU 50 OK 25 100 28 89 3.4-17.3 279/2.1=45, ~125=34, ~2510=32, ~2507=27...(6) HZ PHE 41 - HG LEU 50 far 5 100 5 - 3.8-19.7 QE PHE 41 - HG LEU 250 far 5 100 5 - 4.3-79.0 H LEU 50 - HG LEU 250 far 2 98 3 - 4.6-05.0 HZ PHE 41 - HG LEU 250 far 0 100 0 - 6.3-99.7 Violated in 8 structures by 0.08 A. Peak 2104 from c13no.peaks (7.30, 0.80, 23.15 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.99: H LEU 50 + QD2 LEU 50 OK 98 98 100 100 1.8-4.4 3.0/2385=77, 596=73, 592/2.1=73, 599/2.1=63...(10) QE PHE 41 + QD2 LEU 50 OK 67 100 70 96 2.5-15.9 279/2.1=51, 2.2/2507=46, 128/2384=41, ~125=39...(7) HZ PHE 41 - QD2 LEU 50 far 17 99 18 - 2.8-18.0 H LEU 50 - QD2 LEU 250 far 7 98 8 - 2.8-71.5 QE PHE 41 - QD2 LEU 250 poor 6 100 25 22 2.4-48.7 2.2/2507=6, 279/2.1=6, ~2510=4, ~125=4 HZ PHE 41 - QD2 LEU 250 far 5 99 5 - 4.2-65.9 Violated in 5 structures by 0.04 A. Peak 2106 from c13no.peaks (3.62, 0.95, 25.68 ppm; 4.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 2107 from c13no.peaks (3.03, 0.95, 25.68 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.55: * HB3 PHE 41 + QD1 LEU 50 OK 55 73 75 99 1.8-17.6 2.4/2510=72, 2384/2.1=68, 1610=46, 128/279=42...(7) HB3 PHE 41 - QD1 LEU 250 poor 6 73 28 30 1.8-72.1 2.4/2510=8, ~321=6, ~2507=6, 2384/2.1=5...(6) HB3 TYR 87 - QD1 LEU 250 far 0 83 0 - 7.5-44.5 HB3 TYR 87 - QD1 LEU 50 far 0 83 0 - 9.4-34.6 Violated in 7 structures by 2.48 A. Peak 2110 from c13no.peaks (3.71, 0.74, 25.12 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA LYS 76 - QD2 LEU 79 Peak 2111 from c13no.peaks (4.14, 0.74, 25.12 ppm; 4.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 2112 from c13no.peaks (4.35, 0.74, 25.12 ppm; 5.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 2114 from c13no.peaks (7.61, 0.74, 25.12 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H LYS 80 - QD2 LEU 79 Peak 2115 from c13no.peaks (7.85, 0.74, 25.12 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H LEU 79 - QD2 LEU 79 Peak 2116 from c13no.peaks (8.71, 1.60, 34.45 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.98: * H CYS 53 + HB2 ARG 52 OK 94 94 100 100 2.7-4.3 756=93, 755/1.8=77, 751/3.0=72, 760/2.9=56...(11) H ARG 52 + HB2 ARG 52 OK 64 64 100 100 2.4-3.7 4.0=100 HD21 ASN 65 - HB2 ARG 52 far 0 86 0 - 8.5-13.9 HD21 ASN 65 - HB2 ARG 252 far 0 86 0 - 8.6-02.0 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (1.52, 2.95, 43.78 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.99: * HG2 ARG 58 + HD2 ARG 58 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 58 - HD2 ARG 52 far 2 83 3 - 5.2-11.5 HG2 LYS 76 - HD2 ARG 94 far 2 66 3 - 4.3-32.4 HG2 ARG 58 - HD2 ARG 94 far 0 83 0 - 7.0-47.5 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (3.02, 3.02, 44.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: * HD3 ARG 52 + HD3 ARG 52 OK 72 72 - 100 Peak 2125 from c13no.peaks (6.71, 2.97, 44.03 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.64: * QE TYR 59 + HD2 ARG 52 OK 64 81 83 96 2.0-7.9 1879/1.8=78, 224/3.6=46, 222=33, 223/3.6=29...(6) QE PHE 60 - HD2 ARG 52 far 2 83 3 - 4.9-9.4 QE TYR 59 - HD2 ARG 252 far 0 81 0 - 7.9-81.5 Violated in 8 structures by 0.78 A. Peak 2127 from c13no.peaks (0.89, 3.02, 44.10 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.30: * QD2 LEU 54 + HD3 ARG 52 OK 30 72 55 76 3.0-8.7 2132/1.8=76 HB2 LEU 45 - HD3 ARG 52 far 6 62 10 - 4.5-20.0 QG1 VAL 102 - HD3 ARG 52 far 2 74 3 - 5.5-50.9 QG2 VAL 102 - HD3 ARG 52 far 2 65 3 - 4.2-51.9 HB2 LEU 45 - HD3 ARG 252 far 0 62 0 - 5.9-98.5 QD2 LEU 82 - HD3 ARG 52 far 0 72 0 - 8.1-23.1 Violated in 19 structures by 2.34 A. Peak 2128 from c13no.peaks (1.60, 2.97, 44.03 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: * HB2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 2.0-4.0 3.6=100 HB2 PRO 46 - HD2 ARG 252 far 0 65 0 - 5.9-97.4 HG LEU 50 - HD2 ARG 52 far 0 77 0 - 5.9-11.6 HB2 PRO 46 - HD2 ARG 52 far 0 65 0 - 8.5-15.8 HB2 LEU 82 - HD2 ARG 52 far 0 95 0 - 9.9-27.8 HG LEU 50 - HD2 ARG 252 far 0 77 0 - 9.9-00.1 Violated in 1 structures by 0.00 A. Peak 2129 from c13no.peaks (1.42, 2.97, 44.03 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.84: * HB3 ARG 52 + HD2 ARG 52 OK 84 84 100 100 2.5-3.6 3.6=100 QB ALA 57 - HD2 ARG 52 poor 14 70 20 - 3.0-8.8 QB ALA 39 - HD2 ARG 52 far 0 97 0 - 5.5-23.7 QB ALA 39 - HD2 ARG 252 far 0 97 0 - 7.1-70.2 QB ALA 55 - HD2 ARG 52 far 0 94 0 - 7.8-10.5 Violated in 1 structures by 0.00 A. Peak 2130 from c13no.peaks (1.27, 2.97, 44.03 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.96: * HG2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 LEU 45 - HD2 ARG 252 far 2 67 3 - 4.2-98.0 HB3 LEU 45 - HD2 ARG 52 far 2 67 3 - 5.1-18.3 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (1.13, 2.97, 44.03 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.91: * HG3 ARG 52 + HD2 ARG 52 OK 91 91 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (0.89, 2.97, 44.03 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.38: * QD2 LEU 54 + HD2 ARG 52 OK 38 95 53 75 4.2-9.1 2127/1.8=75 HB2 LEU 45 - HD2 ARG 52 far 9 88 10 - 4.8-19.0 QG1 VAL 102 - HD2 ARG 52 far 2 96 3 - 5.1-51.4 QG2 VAL 102 - HD2 ARG 52 far 2 90 3 - 3.6-50.9 HB2 LEU 45 - HD2 ARG 252 far 2 88 3 - 4.2-98.5 QD2 LEU 82 - HD2 ARG 52 far 0 90 0 - 6.9-22.5 Violated in 20 structures by 2.58 A. Peak 2133 from c13no.peaks (1.42, 3.02, 44.03 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.74: * HB3 ARG 52 + HD3 ARG 52 OK 74 74 100 100 2.2-3.9 3.6=100 QB ALA 57 - HD3 ARG 52 poor 15 60 25 - 2.7-7.9 QB ALA 39 - HD3 ARG 52 far 0 87 0 - 6.1-25.0 QB ALA 55 - HD3 ARG 52 far 0 84 0 - 8.1-10.3 QB ALA 39 - HD3 ARG 252 far 0 87 0 - 8.2-70.2 Violated in 3 structures by 0.01 A. Peak 2134 from c13no.peaks (8.38, 1.74, 27.87 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 55 + HG LEU 54 OK 100 100 100 100 3.1-4.9 799=97, 1569/2.9=74, 803/2.1=73, 3.6/755=55...(14) HE1 HIS 69 - HG LEU 54 far 3 65 5 - 3.1-15.4 Violated in 5 structures by 0.04 A. Peak 2135 from c13no.peaks (8.38, 4.15, 55.83 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.96: * H ALA 55 + HA ALA 55 OK 96 96 100 100 2.8-2.9 3.0=100 HE1 HIS 69 - HA ALA 55 far 4 60 8 - 4.8-14.0 HE1 HIS 69 - HA LEU 50 far 0 57 0 - 8.3-18.2 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (8.79, 4.14, 55.83 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.90: H HIS 51 + HA LEU 50 OK 90 90 100 100 2.1-3.6 3.6=100 H HIS 51 - HA LEU 250 far 0 90 0 - 5.9-04.7 H ILE 61 - HA LEU 250 far 0 85 0 - 6.1-05.4 H ILE 61 - HA LEU 50 far 0 85 0 - 6.4-11.6 H ASN 65 - HA LEU 50 far 0 84 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (8.82, 4.15, 55.83 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: H ILE 61 + HA LEU 250 far 0 57 0 - 6.1-05.4 H ILE 61 + HA LEU 50 far 0 57 0 - 6.4-11.6 Violated in 20 structures by 5.04 A. Peak 2138 from c13no.peaks (8.94, 4.22, 60.71 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.67: * H CYS 56 + HA CYS 56 OK 67 67 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (4.21, 4.22, 60.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: * HA CYS 56 + HA CYS 56 OK 61 61 - 100 Peak 2140 from c13no.peaks (7.96, 4.22, 60.71 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.68: * H ALA 57 + HA CYS 56 OK 68 68 100 100 2.8-3.5 3.6=100 H GLN 81 - HA CYS 56 far 0 51 0 - 8.8-25.0 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (7.27, 3.89, 52.86 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.95: * H ARG 58 + HA ALA 57 OK 95 95 100 100 2.4-3.0 3.6=100 HZ PHE 41 - HA ALA 57 far 0 57 0 - 9.4-25.3 H LEU 50 - HA ALA 57 far 0 72 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (7.97, 3.89, 52.86 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.95: * H ALA 57 + HA ALA 57 OK 95 95 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (8.95, 3.89, 52.86 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.96: H CYS 56 + HA ALA 57 OK 96 96 100 100 3.8-4.7 450=93, 472/2.9=83, 443/2.1=45, 447/6.2=35...(8) Violated in 2 structures by 0.01 A. Peak 2144 from c13no.peaks (6.96, 4.10, 52.55 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.46: * HD2 HIS 51 + HA ASP 62 OK 46 95 50 97 1.9-8.1 285=94, 1334/2.9=53, 8.6/2637=2 HD22 ASN 38 - HA ASP 62 far 2 99 3 - 5.2-24.8 HD2 HIS 51 - HA ASP 262 far 0 95 0 - 8.8-01.1 Violated in 13 structures by 2.44 A. Peak 2145 from c13no.peaks (7.40, 4.10, 52.55 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.94: * H ASP 62 + HA ASP 62 OK 94 94 100 100 2.7-2.9 2.9=100 H ASP 62 - HA ASP 262 far 0 94 0 - 6.7-04.9 Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (8.33, 4.10, 52.55 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * H SER 63 + HA ASP 62 OK 100 100 100 100 2.2-2.9 3.6=100 H SER 63 - HA ASP 262 far 2 100 3 - 5.1-04.3 H TYR 59 - HA ASP 262 far 0 100 0 - 5.6-05.1 H ASP 44 - HA ASP 62 far 0 62 0 - 7.2-17.9 H TYR 59 - HA ASP 62 far 0 100 0 - 8.9-11.9 HE1 HIS 69 - HA ASP 262 far 0 92 0 - 9.1-99.1 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (7.27, 1.40, 16.61 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.87: * H ARG 58 + QB ALA 57 OK 87 87 100 100 3.5-3.7 3.7=100 HZ PHE 41 - QB ALA 57 far 0 51 0 - 7.5-21.4 H LEU 50 - QB ALA 57 far 0 64 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (7.98, 1.40, 16.61 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.73: * H ALA 57 + QB ALA 57 OK 73 73 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (8.34, 2.95, 43.92 ppm; 4.68 A): 1 out of 8 assignments used, quality = 0.77: * H TYR 59 + HD2 ARG 58 OK 77 77 100 100 1.6-2.1 1920/3.0=65, 817/3.0=63, 1525/3.5=62, 816/3.5=61...(11) H TYR 59 - HD2 ARG 52 far 13 89 15 - 4.0-9.2 HE1 HIS 69 - HD2 ARG 58 far 10 80 13 - 5.2-12.9 HE1 HIS 69 - HD2 ARG 52 far 2 92 3 - 3.5-15.5 H SER 63 - HD2 ARG 258 far 2 72 3 - 5.8-07.3 HE1 HIS 69 - HD2 ARG 94 far 0 53 0 - 6.6-43.6 H SER 63 - HD2 ARG 52 far 0 85 0 - 8.7-13.8 H TYR 59 - HD2 ARG 94 far 0 50 0 - 9.4-46.8 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (7.52, 2.54, 41.22 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.73: * H LEU 45 + HB3 ASP 44 OK 73 73 100 100 2.0-4.2 4.6=100 H LEU 45 - HB3 ASP 244 far 2 73 3 - 5.9-05.7 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (7.52, 2.72, 41.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.77: * H LEU 45 + HB2 ASP 44 OK 77 77 100 100 2.0-4.2 4.6=89, 784/1.8=71, 837/4.0=63, 2616/5.7=35...(11) H LEU 45 - HB2 ASP 244 far 2 77 3 - 4.4-05.4 Violated in 2 structures by 0.02 A. Peak 2154 from c13no.peaks (7.40, 3.95, 63.79 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.51: * H ASP 62 + HA ILE 61 OK 51 51 100 100 3.4-3.6 3.6=100 H ASP 62 - HA ILE 261 poor 17 51 33 - 4.7-02.3 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (8.79, 3.95, 63.79 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.54: * H ILE 61 + HA ILE 61 OK 54 54 100 100 2.7-2.9 3.0=100 H ILE 61 - HA ILE 261 poor 19 54 40 86 2.1-03.4 457=21, 453/3.2=18, 454/3.0=17, 4.0/9=16...(17) H HIS 51 - HA ILE 61 poor 14 58 43 55 2.9-8.1 439/6.2=28, 1522/6.4=12, 5.2/10=9, 4.4/1150=8...(8) H HIS 51 - HA ILE 261 far 1 58 3 - 2.6-01.7 H ASN 65 - HA ILE 61 far 0 51 0 - 6.2-7.6 H ASN 65 - HA ILE 261 far 0 51 0 - 7.3-01.8 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (7.85, 3.99, 63.55 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.55: * H SER 83 + HB3 SER 83 OK 55 56 100 99 2.2-3.5 665=97, 4.6/2157=31, 669/7.3=12, 667/8.4=8...(7) H LEU 82 - HB3 SER 83 poor 15 33 68 68 4.5-5.5 4.6/665=36, 2218/3.0=18, 7.6=11, 535/7.3=10...(8) H LEU 79 - HB3 SER 283 far 1 43 3 - 4.7-03.3 H LEU 79 - HB3 SER 83 far 0 43 0 - 6.1-9.9 H SER 83 - HB3 SER 283 far 0 56 0 - 6.4-04.1 H LEU 82 - HB3 SER 283 far 0 33 0 - 6.9-05.1 Violated in 0 structures by 0.00 A. Peak 2157 from c13no.peaks (7.77, 3.99, 63.55 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.40: H VAL 84 + HB3 SER 83 OK 40 43 100 92 1.9-4.4 4.6=75, 4.6/665=48, 555/6.7=20, 901/7.6=15...(6) H VAL 84 - HB3 SER 283 far 1 43 3 - 5.5-03.1 Violated in 7 structures by 0.04 A. Peak 2158 from c13no.peaks (7.14, 0.94, 14.08 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.95: * HD22 ASN 65 + QD1 ILE 61 OK 95 100 95 100 1.7-5.9 1060=92, 1.7/1051=76, 1573/196=65, 1061/2.1=59...(15) QD PHE 41 - QD1 ILE 61 far 14 94 15 - 2.5-11.7 HD22 ASN 65 - QD1 ILE 261 far 7 100 8 - 2.3-70.1 QD PHE 41 - QD1 ILE 261 far 0 94 0 - 6.1-52.2 Violated in 3 structures by 0.12 A. Peak 2159 from c13no.peaks (2.92, 0.94, 14.09 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.96: * HB3 ASP 62 + QD1 ILE 61 OK 96 98 98 100 1.8-4.7 1581/2.1=71, 2.9/2160=45, 466/4.6=44, 3.8/2163=42...(14) HB2 CYS 53 - QD1 ILE 261 far 7 100 8 - 4.3-62.2 HB3 ASP 62 - QD1 ILE 261 far 2 98 3 - 5.6-70.8 HD2 ARG 58 - QD1 ILE 261 lone 1 71 33 3 2.0-67.7 HB2 CYS 53 - QD1 ILE 61 far 0 100 0 - 7.8-13.0 HD2 ARG 58 - QD1 ILE 61 far 0 71 0 - 8.7-11.7 Violated in 8 structures by 0.13 A. Peak 2160 from c13no.peaks (4.10, 0.94, 14.08 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: * HA ASP 62 + QD1 ILE 61 OK 100 100 100 100 3.3-5.1 2.9/2159=61, 1583/2.1=48, 2.9/2163=47, 2633/196=45...(17) HA2 GLY 47 + QD1 ILE 61 OK 49 94 63 83 1.9-13.2 2555/325=57, 2078/2162=38, 2633/196=22, 1583/2.1=17 HA2 GLY 47 - QD1 ILE 261 far 9 94 10 - 3.7-70.3 HA ASP 62 - QD1 ILE 261 far 5 100 5 - 5.2-69.5 HA HIS 75 - QD1 ILE 261 far 0 93 0 - 8.5-59.7 Violated in 8 structures by 0.11 A. Peak 2161 from c13no.peaks (4.26, 0.94, 14.08 ppm; 5.04 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 43 + QD1 ILE 61 far 2 99 3 - 5.9-14.7 HA PRO 43 + QD1 ILE 261 far 0 99 0 - 6.6-68.5 HA ALA 95 + QD1 ILE 61 far 0 57 0 - 7.3-42.8 HA HIS 69 + QD1 ILE 261 far 0 94 0 - 7.8-65.7 HA HIS 69 + QD1 ILE 61 far 0 94 0 - 7.9-13.5 HA VAL 102 + QD1 ILE 61 far 0 70 0 - 9.4-55.0 HA GLN 89 + QD1 ILE 261 far 0 65 0 - 9.7-41.7 Violated in 20 structures by 3.20 A. Peak 2162 from c13no.peaks (4.38, 0.94, 14.08 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.25: HA PRO 46 + QD1 ILE 61 OK 25 98 30 86 3.2-14.1 2634/196=82, 2078/2160=20 HA PRO 46 - QD1 ILE 261 far 5 98 5 - 3.9-72.0 HA GLU 90 - QD1 ILE 261 far 2 100 3 - 5.6-41.8 HA PRO 86 - QD1 ILE 261 far 0 90 0 - 7.5-45.3 HA SER 83 - QD1 ILE 61 far 0 87 0 - 9.0-27.1 Violated in 17 structures by 3.17 A. Peak 2163 from c13no.peaks (7.40, 0.94, 14.08 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.94: * H ASP 62 + QD1 ILE 61 OK 94 94 100 100 1.6-4.3 1591/2.1=88, 4.4/196=81, 1594/2.1=76, 3.6/325=75...(20) H ASP 62 - QD1 ILE 261 poor 14 94 23 64 4.3-69.0 1574/196=19, 4.4/329=15, 1578/3.2=13, 4.6/2165=11...(11) Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.70, 0.94, 14.08 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.92: * HD21 ASN 65 + QD1 ILE 61 OK 92 94 98 100 1.8-5.3 1051=90, 1.7/2158=81, 1592/2.1=65, 1593/2.1=60...(15) HD21 ASN 65 - QD1 ILE 261 far 7 94 8 - 2.6-71.5 H CYS 53 - QD1 ILE 261 far 5 98 5 - 4.9-63.3 H ARG 52 - QD1 ILE 261 far 0 73 0 - 6.2-63.9 H ARG 52 - QD1 ILE 61 far 0 73 0 - 7.2-11.7 H CYS 53 - QD1 ILE 61 far 0 98 0 - 7.9-11.9 Violated in 6 structures by 0.22 A. Peak 2165 from c13no.peaks (8.79, 0.94, 14.08 ppm; 4.02 A): 3 out of 6 assignments used, quality = 0.98: * H ILE 61 + QD1 ILE 61 OK 95 95 100 100 1.7-4.5 4.0/196=65, 4.6=65, 3.0/325=63, 456/2.1=60...(14) H ASN 65 + QD1 ILE 61 OK 40 96 45 92 3.1-6.4 1012/1051=48, 417/2158=46, ~1584=30, 422/2163=29...(8) H ILE 61 + QD1 ILE 261 OK 29 95 38 81 2.1-68.4 453/196=18, 462=16, 456/2.1=15, 460/2.1=15...(19) H HIS 51 - QD1 ILE 61 far 5 99 5 - 5.0-9.3 H HIS 51 - QD1 ILE 261 far 5 99 5 - 5.0-67.2 H ASN 65 - QD1 ILE 261 far 5 96 5 - 4.2-69.7 Violated in 8 structures by 0.07 A. Peak 2166 from c13no.peaks (7.40, 2.92, 42.47 ppm; 4.87 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 62 - HB3 ASP 62 Peak 2167 from c13no.peaks (8.34, 2.92, 42.47 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H SER 63 - HB3 ASP 62 Peak 2168 from c13no.peaks (7.61, 3.87, 57.73 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.78: * H LYS 80 + HA LEU 79 OK 78 78 100 100 3.4-3.5 3.6=100 H LYS 80 - HA LEU 279 far 2 78 3 - 4.9-04.2 H LYS 76 - HA LEU 79 far 0 43 0 - 6.9-8.5 H HIS 69 - HA LEU 279 far 0 52 0 - 8.7-95.9 H HIS 69 - HA LEU 79 far 0 52 0 - 9.5-17.2 H LYS 76 - HA LEU 279 far 0 43 0 - 10.0-05.4 Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (7.85, 3.87, 57.73 ppm; 4.00 A): 3 out of 7 assignments used, quality = 0.96: H SER 83 + HA LEU 79 OK 74 83 93 96 3.6-5.8 667/2174=46, 4.6/1679=36, 4.6/1678=35, 5.1/2175=35...(11) * H LEU 79 + HA LEU 79 OK 68 68 100 100 2.7-2.9 3.0=100 H LEU 82 + HA LEU 79 OK 48 50 100 97 3.0-3.9 1497=48, 4.3/2175=43, 3.9/1679=42, 3.9/1678=41...(11) H SER 83 - HA LEU 279 far 0 83 0 - 6.5-04.7 H LEU 79 - HA LEU 279 far 0 68 0 - 7.2-06.4 H LEU 82 - HA LEU 279 far 0 50 0 - 7.5-05.8 H SER 72 - HA LEU 79 far 0 52 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.60, 4.14, 68.64 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.61: * H HIS 69 + HB THR 68 OK 61 61 100 99 2.8-3.4 486=71, 489/2.1=56, 851/849=46, ~51=41...(13) H HIS 69 - HB THR 268 far 9 61 15 - 3.8-08.2 H HIS 69 - HB THR 64 far 0 84 0 - 7.5-9.3 H LYS 80 - HB THR 268 far 0 72 0 - 9.2-94.4 H HIS 69 - HB THR 264 far 0 84 0 - 9.3-06.0 H LYS 80 - HB THR 64 far 0 95 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 2172 from c13no.peaks (8.13, 4.14, 68.64 ppm; 3.51 A): 1 out of 19 assignments used, quality = 0.69: * H THR 68 + HB THR 68 OK 69 69 100 100 2.2-3.3 849=99, 850/2.1=60, 485/486=43, ~19=30...(12) H THR 68 - HB THR 268 far 0 69 0 - 5.8-10.0 H THR 68 - HB THR 64 far 0 92 0 - 5.8-7.0 H MET 98 - HB THR 68 far 0 68 0 - 6.1-47.4 H ALA 95 - HB THR 64 far 0 92 0 - 6.6-47.0 H TYR 87 - HB THR 264 far 0 91 0 - 7.5-80.2 H ASP 42 - HB THR 268 far 0 61 0 - 7.8-97.7 H THR 68 - HB THR 264 far 0 92 0 - 8.4-07.7 H ALA 95 - HB THR 68 far 0 69 0 - 8.5-41.6 H TYR 87 - HB THR 64 far 0 91 0 - 8.6-36.8 H GLY 48 - HB THR 64 far 0 84 0 - 8.6-19.4 H SER 100 - HB THR 68 far 0 67 0 - 9.0-49.6 H SER 100 - HB THR 264 far 0 91 0 - 9.1-65.4 H SER 100 - HB THR 268 far 0 67 0 - 9.4-67.7 H MET 98 - HB THR 64 far 0 91 0 - 9.4-50.3 H ALA 95 - HB THR 264 far 0 92 0 - 9.5-74.3 H GLY 48 - HB THR 268 far 0 61 0 - 9.9-95.4 H GLY 48 - HB THR 264 far 0 84 0 - 9.9-00.8 H ASP 42 - HB THR 64 far 0 84 0 - 10.0-20.4 Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (1.75, 3.87, 57.67 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.90: HG LEU 82 + HA LEU 79 OK 90 91 100 99 2.0-4.4 2.1/2175=76, 3.0/1679=55, 3.0/1678=54, 532/1497=48...(7) HG LEU 54 - HA LEU 79 far 0 91 0 - 6.8-23.9 HG LEU 82 - HA LEU 279 far 0 91 0 - 8.5-08.0 Reference assignment not found: HB3 LEU 82 - HA LEU 79 Violated in 2 structures by 0.01 A. Peak 2175 from c13no.peaks (0.89, 3.87, 57.68 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.84: * QD2 LEU 82 + HA LEU 79 OK 84 89 98 97 1.8-5.4 2.1/2174=65, 1683/1678=49, 3.1/1679=48, 2525/2519=41...(9) QD2 LEU 54 - HA LEU 79 far 2 85 3 - 3.7-20.5 QD2 LEU 82 - HA LEU 279 far 0 89 0 - 6.5-73.3 QG1 VAL 102 - HA LEU 79 far 0 88 0 - 6.7-43.7 QG2 VAL 102 - HA LEU 279 far 0 76 0 - 7.0-32.2 QG2 VAL 102 - HA LEU 79 far 0 76 0 - 7.9-41.6 QG1 VAL 102 - HA LEU 279 far 0 88 0 - 8.4-32.5 Violated in 3 structures by 0.12 A. Peak 2176 from c13no.peaks (2.96, 2.85, 58.03 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.87: * HB3 HIS 69 + HA LEU 66 OK 87 93 100 94 2.3-3.9 482/490=48, 3.0/2178=48, 2481/3.7=39, 1.8/2177=35...(9) HE3 LYS 67 - HA LEU 66 far 2 86 3 - 4.9-9.5 HG SER 63 - HA LEU 66 far 0 96 0 - 6.7-8.5 HD2 ARG 58 - HA LEU 66 far 0 84 0 - 7.4-10.8 HB3 HIS 69 - HA LEU 266 far 0 93 0 - 7.5-04.0 HB2 HIS 75 - HA LEU 66 far 0 96 0 - 7.6-11.8 HB2 TYR 59 - HA LEU 66 far 0 93 0 - 7.6-10.0 HD2 ARG 52 - HA LEU 66 far 0 96 0 - 7.8-11.3 HE3 LYS 76 - HA LEU 66 far 0 96 0 - 9.5-17.2 Violated in 3 structures by 0.08 A. Peak 2177 from c13no.peaks (2.56, 2.85, 58.03 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.99: * HB2 HIS 69 + HA LEU 66 OK 92 96 98 98 2.3-4.5 1.8/2176=83, 483/490=57, 3.0/2178=55, 1898/1163=28 HB2 PHE 60 + HA LEU 66 OK 86 95 100 90 2.9-5.3 2281/1163=41, 1895/3.7=41, 2275/3.0=38, ~110=32...(7) HB2 HIS 69 - HA LEU 266 far 0 96 0 - 5.8-04.9 HB2 PHE 60 - HA LEU 266 far 0 95 0 - 7.6-01.4 HB3 TYR 59 - HA LEU 66 far 0 91 0 - 8.4-10.3 HB3 ASP 44 - HA LEU 266 far 0 96 0 - 9.6-95.5 Violated in 1 structures by 0.03 A. Peak 2178 from c13no.peaks (4.27, 2.85, 58.03 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.59: HA HIS 69 + HA LEU 66 OK 59 67 90 98 4.8-6.0 2.9/490=74, 3.0/2176=74, 3.0/2177=36, 51/7.2=23...(7) HA HIS 69 - HA LEU 266 far 0 67 0 - 6.3-03.6 Violated in 20 structures by 1.05 A. Peak 2179 from c13no.peaks (3.82, 4.14, 68.64 ppm; 3.35 A): 1 out of 18 assignments used, quality = 0.67: * HA THR 68 + HB THR 68 OK 67 67 100 100 2.8-3.0 3.0=100 HA THR 68 - HB THR 268 far 0 67 0 - 4.9-10.6 HA SER 63 - HB THR 264 far 0 88 0 - 5.1-07.3 HA SER 63 - HB THR 64 far 0 88 0 - 5.5-5.9 HA LYS 67 - HB THR 68 far 0 42 0 - 5.5-6.3 HA LYS 67 - HB THR 264 far 0 61 0 - 6.2-05.0 HA PHE 70 - HB THR 268 far 0 58 0 - 6.2-04.4 HA SER 63 - HB THR 68 far 0 65 0 - 7.0-8.9 HA THR 68 - HB THR 64 far 0 91 0 - 7.5-9.3 HA LYS 67 - HB THR 268 far 0 42 0 - 7.5-07.3 HA LYS 67 - HB THR 64 far 0 61 0 - 7.5-8.8 HA PHE 70 - HB THR 68 far 0 58 0 - 7.5-8.1 HA3 GLY 99 - HB THR 68 far 0 72 0 - 7.9-48.1 HD2 PRO 43 - HB THR 268 far 0 42 0 - 7.9-94.8 HA3 GLY 99 - HB THR 268 far 0 72 0 - 8.3-67.3 HA3 GLY 48 - HB THR 64 far 0 89 0 - 9.2-19.0 HA3 GLY 99 - HB THR 264 far 0 95 0 - 9.5-65.1 HA THR 68 - HB THR 264 far 0 91 0 - 9.9-08.3 Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (4.31, 4.14, 68.64 ppm; 3.63 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 96 + HB THR 64 far 2 94 3 - 3.8-49.5 HA ALA 96 + HB THR 68 far 0 71 0 - 5.7-45.3 HA ALA 96 + HB THR 264 far 0 94 0 - 5.9-69.7 HA GLU 40 + HB THR 64 far 0 77 0 - 6.9-25.5 HA VAL 102 + HB THR 264 far 0 58 0 - 7.2-57.7 HA VAL 102 + HB THR 268 far 0 40 0 - 7.8-59.9 HA VAL 102 + HB THR 68 far 0 40 0 - 8.9-57.5 HA ALA 39 + HB THR 64 far 0 92 0 - 9.3-27.1 HA LEU 82 + HB THR 268 far 0 48 0 - 10.0-92.8 Violated in 20 structures by 9.50 A. Peak 2182 from c13no.peaks (4.76, 4.14, 68.64 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 38 + HB THR 64 far 0 65 0 - 7.2-27.0 HA ASN 38 + HB THR 268 far 0 46 0 - 9.4-99.7 Violated in 20 structures by 13.62 A. Peak 2184 from c13no.peaks (7.64, 4.03, 59.78 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.87: H LYS 76 + HA LYS 73 OK 87 99 100 88 3.3-4.0 1537=49, 827/825=25, 1280/6.9=22, 2680/2682=21...(9) H LYS 76 - HA LYS 273 far 0 99 0 - 7.1-07.3 Violated in 3 structures by 0.02 A. Peak 2187 from c13no.peaks (1.42, 4.03, 59.78 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.56: HG2 LYS 77 + HA LYS 73 OK 56 98 78 74 3.9-7.2 844=43, 1.8/2702=31, 1932/825=17, 7.8/2184=13...(6) HG2 ARG 78 - HA LYS 273 far 5 90 5 - 4.3-05.9 QB ALA 55 - HA LYS 73 far 0 95 0 - 7.4-13.1 HG2 LYS 77 - HA LYS 273 far 0 98 0 - 7.7-06.7 HG2 ARG 78 - HA LYS 73 far 0 90 0 - 7.7-9.8 HB2 LEU 79 - HA LYS 73 far 0 60 0 - 9.1-11.2 Violated in 20 structures by 1.13 A. Peak 2188 from c13no.peaks (0.74, 3.71, 60.22 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.58: * QD2 LEU 79 + HA LYS 76 OK 58 62 100 93 1.9-3.7 3.1/1656=54, 3.1/2578=49, 587/589=43, 265/1964=34...(7) QD2 LEU 66 - HA LYS 76 far 0 49 0 - 6.1-13.4 QD2 LEU 79 - HA LYS 276 far 0 62 0 - 6.3-68.7 QD2 LEU 66 - HA LYS 276 far 0 49 0 - 7.2-60.9 Violated in 1 structures by 0.01 A. Peak 2189 from c13no.peaks (3.09, 3.78, 60.49 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.61: * HB3 PHE 70 + HA LYS 67 OK 61 65 100 94 2.6-4.1 2.4/1979=53, 4.1/1985=36, ~575=28, 566=23...(13) HB3 PHE 60 - HA LYS 67 far 0 94 0 - 7.1-9.2 HE3 LYS 73 - HA LYS 67 far 0 69 0 - 8.2-16.5 HB3 PHE 60 - HA LYS 267 far 0 94 0 - 9.4-00.3 Violated in 4 structures by 0.04 A. Peak 2190 from c13no.peaks (7.54, 4.13, 57.73 ppm; 3.95 A): 2 out of 11 assignments used, quality = 0.74: * H ARG 78 + HA ARG 78 OK 51 51 100 100 2.8-2.9 3.0=100 HE21 GLN 81 + HA GLN 81 OK 47 51 100 91 2.1-4.1 3.4/586=42, 3.4/2214=38, 5.9=30, ~512=22...(7) HE21 GLN 81 - HA ARG 78 poor 12 55 23 - 3.2-8.0 HE21 GLN 81 - HA GLU 91 far 2 67 3 - 5.3-30.5 QE PHE 70 - HA ARG 78 far 0 38 0 - 6.1-14.8 H ARG 78 - HA GLN 81 far 0 47 0 - 6.8-8.5 H HIS 75 - HA ARG 78 far 0 36 0 - 7.3-8.0 H ARG 78 - HA ARG 278 far 0 51 0 - 7.7-06.4 HE21 GLN 81 - HA GLU 291 far 0 67 0 - 8.3-93.5 H ARG 78 - HA GLU 91 far 0 62 0 - 9.7-28.4 HE21 GLN 81 - HA GLN 281 far 0 51 0 - 9.7-09.5 Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.21, 2.02, 29.57 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.87: H GLU 85 + HB2 GLU 85 OK 87 91 100 95 2.1-3.8 4.0=71, 900/1.8=51, 903/3.0=34, 4.1/104=23...(7) H GLU 91 - HB2 GLU 85 far 10 80 13 - 3.7-15.0 H ALA 92 - HB2 GLU 85 far 8 84 10 - 4.1-16.3 H ALA 92 - HB2 GLU 285 far 4 84 5 - 4.2-93.2 H GLU 91 - HB2 GLU 285 far 4 80 5 - 3.6-94.9 H GLU 93 - HB2 GLU 85 far 2 90 3 - 4.7-18.7 H GLU 93 - HB2 GLU 285 far 0 90 0 - 5.1-91.4 Violated in 5 structures by 0.03 A. Peak 2193 from c13no.peaks (7.54, 1.89, 29.57 ppm; 3.87 A): 1 out of 13 assignments used, quality = 0.95: * H ARG 78 + HB2 ARG 78 OK 95 95 100 100 2.3-3.6 3.9=99, 767/3.0=62, 1558/1519=44, 2199/3.7=35...(15) HE21 GLN 81 - HB2 ARG 78 far 2 99 3 - 4.4-10.3 HE21 GLN 81 - HB3 GLU 285 far 2 95 3 - 3.7-03.3 QE PHE 70 - HB2 ARG 78 far 2 79 3 - 4.1-12.8 HE21 GLN 81 - HB3 GLU 85 far 0 95 0 - 5.5-17.6 H HIS 75 - HB2 ARG 78 far 0 74 0 - 5.6-8.2 QE PHE 70 - HB3 GLU 85 far 0 74 0 - 7.6-22.5 H ARG 78 - HB2 ARG 278 far 0 95 0 - 7.7-06.5 H ARG 78 - HB3 GLU 285 far 0 91 0 - 8.0-98.2 H ARG 78 - HB3 GLU 85 far 0 91 0 - 8.5-16.9 QE PHE 70 - HB3 GLU 285 far 0 74 0 - 9.2-67.6 QE PHE 70 - HB2 ARG 278 far 0 79 0 - 9.3-76.9 H HIS 75 - HB2 ARG 278 far 0 74 0 - 9.7-06.7 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (3.46, 1.89, 29.57 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: * HD2 ARG 78 + HB2 ARG 78 OK 99 99 100 100 2.0-4.2 3.7=100 HD2 ARG 78 - HB3 GLU 285 far 0 95 0 - 7.5-00.7 HD2 ARG 78 - HB2 ARG 278 far 0 99 0 - 8.6-09.1 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (3.21, 1.89, 29.57 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.97: * HD3 ARG 78 + HB2 ARG 78 OK 97 97 100 100 2.3-4.2 3.7=100 HD3 ARG 94 - HB3 GLU 285 far 2 87 3 - 6.2-89.5 HD3 ARG 71 - HB2 ARG 78 far 0 67 0 - 7.2-17.1 HD3 ARG 78 - HB2 ARG 278 far 0 97 0 - 8.1-07.9 HD3 ARG 94 - HB3 GLU 85 far 0 87 0 - 8.8-22.1 HD3 ARG 78 - HB3 GLU 285 far 0 93 0 - 9.1-99.7 HD3 ARG 94 - HB2 ARG 78 far 0 92 0 - 9.1-34.6 Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (2.31, 1.89, 29.57 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.95: * HG3 GLU 85 + HB3 GLU 85 OK 95 95 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HB2 ARG 278 far 2 99 3 - 4.7-98.2 HG2 GLU 93 - HB3 GLU 85 far 0 90 0 - 6.4-19.0 HG2 GLU 93 - HB3 GLU 285 far 0 90 0 - 6.9-93.3 HG3 GLU 85 - HB2 ARG 78 far 0 99 0 - 7.8-17.7 HG2 GLU 93 - HB2 ARG 78 far 0 94 0 - 7.8-30.0 HG3 GLU 85 - HB3 GLU 285 far 0 95 0 - 7.9-01.2 HB2 PRO 37 - HB2 ARG 78 far 0 99 0 - 8.2-41.8 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.89, 1.89, 29.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 HB3 GLU 85 + HB3 GLU 85 OK 90 90 - 100 Peak 2199 from c13no.peaks (7.54, 3.46, 43.16 ppm; 5.06 A): 1 out of 6 assignments used, quality = 0.67: * H ARG 78 + HD2 ARG 78 OK 67 67 100 100 1.9-4.8 767/3.0=88, 3.0/2521=87, 2193/3.7=77, ~2522=64...(15) H HIS 75 - HD2 ARG 78 poor 15 48 30 - 4.8-8.5 HE21 GLN 81 - HD2 ARG 78 far 7 72 10 - 4.4-9.9 QE PHE 70 - HD2 ARG 78 far 1 52 3 - 3.2-12.7 H ARG 78 - HD2 ARG 278 far 0 67 0 - 7.5-09.2 H HIS 75 - HD2 ARG 278 far 0 48 0 - 8.6-07.0 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (7.54, 1.44, 27.02 ppm; 4.85 A): 2 out of 7 assignments used, quality = 0.97: * H ARG 78 + HG2 ARG 78 OK 94 94 100 100 2.0-3.7 767/1.8=96, 5.1=85, 2193/3.0=83, 3.0/1458=77...(19) H HIS 75 + HG2 ARG 78 OK 47 72 68 97 4.5-6.6 ~2570=56, 530=52, 2044/1.8=34, 2.9/1739=31...(10) QE PHE 70 - HG2 ARG 78 far 4 77 5 - 3.5-11.9 HE21 GLN 81 - HG2 ARG 78 far 2 98 3 - 5.7-11.5 H ARG 78 - HG2 ARG 278 far 0 94 0 - 7.0-06.5 H HIS 75 - HG2 ARG 278 far 0 72 0 - 8.1-06.4 QE PHE 70 - HG2 ARG 278 far 0 77 0 - 9.7-76.7 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (7.85, 0.63, 23.10 ppm; 4.25 A): 3 out of 9 assignments used, quality = 0.95: * H LEU 79 + QD1 LEU 79 OK 88 88 100 100 1.9-4.3 586=86, 1919/2.1=80, 3.0/939=79, 587/2.1=65...(14) H LEU 82 + QD1 LEU 79 OK 37 67 75 74 3.8-6.2 1497/939=39, 7.0/2203=15, 534/3.1=14, 1661/3.1=12...(9) H SER 83 + QD1 LEU 79 OK 35 100 53 68 3.0-7.5 2169/939=24, 671/3.1=22, 1661/3.1=17, 670/5.9=15...(7) H SER 83 - QD1 LEU 279 far 0 100 0 - 6.4-68.6 H SER 72 - QD1 LEU 79 far 0 70 0 - 6.7-11.3 H LEU 79 - QD1 LEU 279 far 0 88 0 - 7.3-70.0 H SER 72 - QD1 LEU 279 far 0 70 0 - 7.8-70.4 H LEU 82 - QD1 LEU 279 far 0 67 0 - 8.0-69.4 H ALA 39 - QD1 LEU 79 far 0 97 0 - 8.6-31.7 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (8.30, 0.63, 23.10 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.85: * HE1 HIS 75 + QD1 LEU 79 OK 70 97 73 99 2.3-9.9 45/2.1=85, 46=81, 4.2/266=47, 7.5/2203=7 H LYS 77 + QD1 LEU 79 OK 51 100 73 70 4.2-6.6 7.2/586=28, 836/7.4=26, 1557/7.2=19, 4.7/2203=15...(7) HE1 HIS 75 - QD1 LEU 279 far 2 97 3 - 5.0-69.5 H LYS 77 - QD1 LEU 279 far 0 100 0 - 8.9-68.4 Violated in 7 structures by 0.24 A. Peak 2203 from c13no.peaks (7.61, 0.63, 23.10 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.98: * H LYS 80 + QD1 LEU 79 OK 97 97 100 100 3.3-4.6 3.6/939=80, 5.1=79, 550/2.1=78, 544/3.1=71...(20) H LYS 76 + QD1 LEU 79 OK 41 59 73 95 3.9-7.0 ~2188=50, ~1656=37, ~2578=35, ~1657=35...(9) H HIS 69 - QD1 LEU 279 far 2 70 3 - 5.9-64.8 H HIS 69 - QD1 LEU 79 far 2 70 3 - 6.0-12.6 H LYS 80 - QD1 LEU 279 far 0 97 0 - 7.3-68.1 H LYS 76 - QD1 LEU 279 far 0 59 0 - 7.4-70.0 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (7.61, 4.13, 58.69 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.80: * H LYS 80 + HA LYS 80 OK 80 80 100 100 2.7-2.9 3.0=100 H LYS 80 - HA LYS 280 far 0 80 0 - 6.0-04.1 H LYS 76 - HA LYS 80 far 0 45 0 - 7.7-10.0 H LYS 76 - HA LYS 280 far 0 45 0 - 9.1-00.8 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (7.61, 1.91, 32.39 ppm; 3.44 A): 3 out of 22 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 90 93 100 97 2.1-2.9 4.0=63, 543/3.8=34, 510/4.2=33, 540/1.8=32...(16) * H LYS 80 + HB3 LYS 80 OK 90 93 100 97 2.1-3.2 4.0=63, 543/3.8=34, 510/4.2=33, 540/1.8=32...(16) H LYS 76 + HB3 LYS 76 OK 48 50 100 96 2.3-3.6 3.7=78, 612/3.0=28, 827/4.5=20, ~170=19...(15) H HIS 69 - HB3 LYS 67 poor 7 34 20 - 4.7-5.5 H LYS 80 - HB3 LYS 76 far 4 87 5 - 4.4-7.2 H LYS 76 - HB3 LYS 67 far 1 28 3 - 4.5-13.4 H LYS 76 - HB3 LYS 267 far 0 28 0 - 5.3-99.8 H LYS 76 - HB3 LYS 73 far 0 50 0 - 5.4-5.9 H LYS 76 - HB2 LYS 80 far 0 55 0 - 5.7-8.7 H HIS 69 - HB3 LYS 76 far 0 59 0 - 6.0-13.7 H LYS 80 - HB2 LYS 280 far 0 93 0 - 6.3-03.4 H LYS 76 - HB3 LYS 80 far 0 55 0 - 6.5-9.7 H HIS 69 - HB3 LYS 276 far 0 59 0 - 6.5-97.4 H LYS 80 - HB3 LYS 67 far 0 53 0 - 7.1-19.9 H LYS 80 - HB3 LYS 73 far 0 87 0 - 7.7-11.5 H LYS 80 - HB3 LYS 280 far 0 93 0 - 8.0-02.9 H LYS 80 - HB3 LYS 267 far 0 53 0 - 8.1-93.9 H LYS 76 - HB3 LYS 276 far 0 50 0 - 8.8-03.1 H LYS 80 - HB3 LYS 276 far 0 87 0 - 8.9-00.5 H LYS 76 - HB3 LYS 273 far 0 50 0 - 9.4-07.0 H HIS 69 - HB3 LYS 267 far 0 34 0 - 9.7-07.6 H HIS 69 - HB3 LYS 73 far 0 60 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (7.61, 1.49, 25.08 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.85: * H LYS 80 + HG3 LYS 80 OK 66 66 100 100 3.8-4.6 4.6=74, 543/3.0=60, 2338/3.0=47, 510/4.8=41...(17) H LYS 80 + HG2 LYS 80 OK 57 57 100 100 3.9-4.7 4.6=74, 543/3.0=60, 2338/3.0=47, 510/4.8=41...(17) H LYS 76 - HG2 LYS 80 far 0 30 0 - 6.7-11.2 H LYS 76 - HG3 LYS 80 far 0 35 0 - 7.0-11.6 H LYS 80 - HG2 LYS 280 far 0 57 0 - 7.1-01.1 H LYS 80 - HG3 LYS 280 far 0 66 0 - 7.3-01.8 Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (6.87, 2.56, 34.10 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.91: * HE22 GLN 81 + HG3 GLN 81 OK 91 91 100 100 3.4-4.1 3.4=100 HE22 GLN 89 - HG3 GLN 81 far 3 62 5 - 4.6-29.3 HE22 GLN 89 - HG3 GLN 281 far 2 62 3 - 4.6-97.6 HE ARG 94 - HG3 GLN 81 far 0 91 0 - 9.0-34.9 Violated in 0 structures by 0.00 A. Peak 2209 from c13no.peaks (7.56, 2.56, 34.10 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.76: * HE21 GLN 81 + HG3 GLN 81 OK 76 76 100 100 2.1-3.6 3.4=100 H ARG 78 - HG3 GLN 81 far 11 62 18 - 4.8-8.2 H ARG 78 - HG3 GLN 281 far 0 62 0 - 9.3-05.9 QE PHE 70 - HG3 GLN 81 far 0 97 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (7.97, 2.56, 34.10 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.76: * H GLN 81 + HG3 GLN 81 OK 76 76 100 99 2.3-3.9 2213/1.8=73, 512=72, 2.9/586=54, 508/3.0=51...(15) H GLN 81 - HG3 GLN 281 far 0 76 0 - 7.7-08.0 Violated in 2 structures by 0.01 A. Peak 2211 from c13no.peaks (6.87, 2.40, 34.10 ppm; 4.02 A): 3 out of 12 assignments used, quality = 0.99: * HE22 GLN 81 + HG2 GLN 81 OK 91 91 100 100 3.4-4.1 3.4=100 HE22 GLN 89 + HG2 GLN 89 OK 63 63 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 63 63 100 100 3.4-4.1 3.5=100 HE22 GLN 81 - HG3 GLN 89 far 5 93 5 - 4.7-30.3 HE22 GLN 89 - HG2 GLN 81 far 3 62 5 - 3.5-29.4 HE22 GLN 81 - HG2 GLN 89 far 2 93 3 - 4.1-30.8 HE ARG 94 - HG2 GLN 89 far 2 93 3 - 4.7-15.2 HE22 GLN 89 - HG2 GLN 281 far 2 62 3 - 3.7-98.5 HE ARG 94 - HG3 GLN 89 far 0 93 0 - 5.9-16.4 HE22 GLN 81 - HG3 GLN 289 far 0 93 0 - 7.6-97.5 HE ARG 94 - HG2 GLN 81 far 0 91 0 - 8.7-34.4 HE22 GLN 81 - HG2 GLN 289 far 0 93 0 - 8.8-97.3 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (7.56, 2.40, 34.10 ppm; 4.17 A): 1 out of 15 assignments used, quality = 0.77: * HE21 GLN 81 + HG2 GLN 81 OK 77 77 100 100 2.1-3.6 3.4=100 H ARG 78 - HG2 GLN 81 far 5 62 8 - 4.9-8.3 HE21 GLN 81 - HG2 GLN 89 far 4 78 5 - 4.4-29.5 HE21 GLN 81 - HG3 GLN 89 far 4 78 5 - 5.0-29.5 QE PHE 70 - HG2 GLN 89 far 0 98 0 - 7.1-31.8 QE PHE 70 - HG3 GLN 89 far 0 98 0 - 7.1-30.9 H ARG 78 - HG2 GLN 89 far 0 63 0 - 7.2-26.8 H ARG 78 - HG2 GLN 289 far 0 63 0 - 7.4-92.5 HE21 GLN 81 - HG3 GLN 289 far 0 78 0 - 7.5-97.2 H ARG 78 - HG3 GLN 89 far 0 63 0 - 8.2-26.7 HE21 GLN 81 - HG2 GLN 289 far 0 78 0 - 8.3-96.9 H ARG 78 - HG3 GLN 289 far 0 63 0 - 8.5-92.8 QE PHE 70 - HG3 GLN 289 far 0 98 0 - 8.7-64.8 H ARG 78 - HG2 GLN 281 far 0 62 0 - 8.8-04.4 H HIS 69 - HG3 GLN 89 far 0 71 0 - 10.0-36.3 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.97, 2.40, 34.10 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.76: * H GLN 81 + HG2 GLN 81 OK 76 77 100 100 1.9-4.0 2210/1.8=78, 513=67, 508/3.0=53, 2.9/2214=51...(15) H GLN 81 - HG2 GLN 89 far 2 78 3 - 5.2-24.5 H GLN 81 - HG3 GLN 89 far 0 78 0 - 6.2-24.7 H GLN 81 - HG2 GLN 289 far 0 78 0 - 6.7-93.1 H GLN 81 - HG3 GLN 289 far 0 78 0 - 6.8-93.4 H LYS 67 - HG2 GLN 89 far 0 83 0 - 8.8-37.2 H GLN 81 - HG2 GLN 281 far 0 77 0 - 8.9-06.5 H LYS 67 - HG3 GLN 89 far 0 83 0 - 9.4-35.5 Violated in 3 structures by 0.05 A. Peak 2214 from c13no.peaks (4.15, 2.40, 34.10 ppm; 3.69 A): 1 out of 36 assignments used, quality = 0.97: * HA GLN 81 + HG2 GLN 81 OK 97 97 100 100 2.0-3.7 3.9=88, 586/1.8=60, 2.9/2213=50, 2217/3.4=45...(9) HA GLU 91 - HG2 GLN 89 poor 19 96 20 - 3.9-8.4 HA GLU 93 - HG3 GLN 89 poor 17 86 20 - 2.5-11.7 HA ARG 78 - HG2 GLN 81 poor 15 62 73 33 2.5-6.4 2589/3.0=13, 2427/2213=12, 586/1.8=10, 538/5.3=2 HA GLU 93 - HG2 GLN 89 poor 12 86 28 51 2.7-11.9 3.0/298=33, ~2567=14, ~298=13, 5.3/2563=1 HA LYS 80 - HG2 GLN 81 far 5 72 8 - 4.9-7.3 HA GLU 91 - HG3 GLN 89 poor 5 96 23 22 4.0-9.2 6.5/1536=9, 6.8/2567=7, 8.7/263=4, 8.9/65=4 HA GLU 91 - HG2 GLN 289 far 2 96 3 - 2.8-00.5 HA GLU 91 - HG3 GLN 289 far 2 96 3 - 3.3-99.7 HA GLU 93 - HG2 GLN 81 far 2 85 3 - 3.7-29.4 HA ARG 78 - HG2 GLN 89 far 2 63 3 - 4.4-26.7 HA ARG 78 - HG2 GLN 289 far 2 63 3 - 5.0-94.0 HA GLU 91 - HG2 GLN 81 far 0 94 0 - 5.3-28.2 HA ARG 78 - HG3 GLN 89 far 0 63 0 - 5.5-27.0 HA GLN 81 - HG2 GLN 89 far 0 98 0 - 5.5-25.6 HA LYS 80 - HG2 GLN 289 far 0 74 0 - 5.5-92.3 HA ARG 78 - HG3 GLN 289 far 0 63 0 - 5.8-94.4 HB THR 64 - HG3 GLN 89 far 0 83 0 - 6.2-39.0 HA LYS 80 - HG2 GLN 89 far 0 74 0 - 6.2-21.6 HA GLN 81 - HG3 GLN 89 far 0 98 0 - 6.5-25.7 HB THR 64 - HG2 GLN 89 far 0 83 0 - 6.9-39.7 HA GLU 93 - HG2 GLN 281 far 0 85 0 - 7.0-91.9 HA LYS 80 - HG3 GLN 289 far 0 74 0 - 7.2-92.6 HA GLN 81 - HG3 GLN 289 far 0 98 0 - 7.5-95.1 HA LYS 80 - HG3 GLN 89 far 0 74 0 - 7.6-21.7 HB THR 68 - HG3 GLN 89 far 0 83 0 - 7.7-37.6 HB THR 68 - HG2 GLN 89 far 0 83 0 - 7.8-39.0 HA GLN 81 - HG2 GLN 281 far 0 97 0 - 7.8-08.6 HA GLN 81 - HG2 GLN 289 far 0 98 0 - 8.0-94.8 HA LYS 80 - HG2 GLN 281 far 0 72 0 - 8.1-04.8 HA GLU 91 - HG2 GLN 281 far 0 94 0 - 9.0-93.8 HA GLU 93 - HG3 GLN 289 far 0 86 0 - 9.2-04.4 HA ALA 55 - HG3 GLN 289 far 0 90 0 - 9.5-92.1 HA GLU 93 - HG2 GLN 289 far 0 86 0 - 9.8-04.9 HB THR 68 - HG2 GLN 81 far 0 81 0 - 9.9-24.4 HA ALA 55 - HG2 GLN 81 far 0 88 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (2.40, 2.40, 34.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 * HG2 GLN 81 + HG2 GLN 81 OK 98 98 - 100 Peak 2216 from c13no.peaks (7.96, 2.25, 29.01 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.60: * H GLN 81 + HB3 GLN 81 OK 60 60 100 100 2.1-3.4 3.9=100 H GLN 81 - HB3 GLN 281 far 0 60 0 - 9.5-08.0 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (7.55, 4.15, 58.05 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.84: * HE21 GLN 81 + HA GLN 81 OK 84 90 100 93 2.1-4.1 3.4/586=49, 3.4/2214=44, 5.9=32, ~512=24...(7) QE PHE 70 - HA LEU 54 far 12 80 15 - 4.8-7.9 HE21 GLN 81 - HA GLU 91 far 2 84 3 - 5.3-30.5 HE21 GLN 81 - HA GLU 293 far 2 69 3 - 5.3-93.2 HE21 GLN 81 - HA GLU 93 far 0 69 0 - 6.3-31.1 H ARG 78 - HA GLN 81 far 0 79 0 - 6.8-8.5 H ARG 78 - HA GLU 93 far 0 58 0 - 6.9-31.7 QE PHE 70 - HA GLU 293 far 0 74 0 - 7.0-58.9 HE21 GLN 81 - HA GLU 291 far 0 84 0 - 8.3-93.5 H ARG 78 - HA LEU 54 far 0 63 0 - 9.7-20.5 H ARG 78 - HA GLU 91 far 0 72 0 - 9.7-28.4 HE21 GLN 81 - HA GLN 281 far 0 90 0 - 9.7-09.5 Violated in 2 structures by 0.00 A. Peak 2218 from c13no.peaks (7.87, 4.40, 59.33 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.91: * H SER 83 + HA SER 83 OK 74 74 100 100 2.3-2.9 2.9=100 H LEU 82 + HA SER 83 OK 66 98 93 73 4.5-5.3 2219/3.0=23, 6.2=21, 1684/6.5=18, 535/6.6=18...(7) H SER 83 - HA SER 283 far 0 74 0 - 8.4-03.7 H LEU 82 - HA SER 283 far 0 98 0 - 8.5-04.8 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (7.87, 3.98, 63.76 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.80: * H SER 83 + HB3 SER 83 OK 65 71 100 91 2.2-3.5 665=83, 4.6/2223=30, 669/7.3=10, 667/8.4=7...(6) H LEU 82 + HB3 SER 83 OK 43 96 63 72 4.5-5.5 4.6/665=35, 2218/3.0=24, 535/7.3=12, 7.6=10...(8) H ALA 39 - HA ILE 61 far 2 48 5 - 3.4-20.5 H SER 83 - HB3 SER 283 far 0 71 0 - 6.4-04.1 H LEU 82 - HB3 SER 283 far 0 96 0 - 6.9-05.1 H ALA 39 - HA ILE 261 far 0 48 0 - 9.1-08.8 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (7.77, 4.40, 59.33 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.89: H VAL 84 + HA SER 83 OK 89 89 100 100 2.1-3.6 3.6=100 H VAL 84 - HA SER 283 far 0 89 0 - 6.9-01.0 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.85, 4.29, 59.35 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.62: * H VAL 102 + HA VAL 102 OK 62 62 100 100 2.3-2.9 2.9=100 H ALA 39 - HA VAL 102 far 2 91 3 - 5.5-69.2 H LEU 79 - HA VAL 302 far 0 91 0 - 6.5-62.6 H SER 72 - HA VAL 102 far 0 77 0 - 7.1-52.8 H LEU 79 - HA VAL 102 far 0 91 0 - 7.5-48.7 H ALA 39 - HA VAL 302 far 0 91 0 - 8.8-40.9 H SER 72 - HA VAL 302 far 0 77 0 - 8.9-65.6 H LEU 82 - HA VAL 302 far 0 54 0 - 10.0-61.1 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (7.76, 3.98, 63.76 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.88: * H VAL 84 + HB3 SER 83 OK 88 94 100 94 1.9-4.4 560=79, 4.6/665=48, 555/6.7=23, 901/7.6=16...(6) H VAL 84 - HB3 SER 283 far 2 94 3 - 5.5-03.1 Violated in 9 structures by 0.05 A. Peak 2224 from c13no.peaks (8.22, 4.26, 62.10 ppm; 3.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 2225 from c13no.peaks (7.75, 4.26, 62.10 ppm; 3.87 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H VAL 84 - HA VAL 84 Peak 2226 from c13no.peaks (8.42, 4.06, 61.94 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 2227 from c13no.peaks (7.97, 4.06, 61.94 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 2228 from c13no.peaks (7.75, 2.16, 33.08 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.74: * H VAL 84 + HB VAL 84 OK 74 74 100 100 2.4-3.9 3.9=100 H VAL 84 - HB VAL 284 far 2 74 3 - 5.1-02.9 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (2.93, 2.94, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 CYS 53 + HB2 CYS 53 OK 99 99 - 100 Peak 2230 from c13no.peaks (2.76, 2.94, 31.51 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.96: * HB3 CYS 53 + HB2 CYS 53 OK 96 96 100 100 1.8-1.8 1.8=100 HG3 GLU 93 - HB2 CYS 253 far 0 96 0 - 8.6-81.2 HB2 ASP 44 - HB2 CYS 53 far 0 60 0 - 9.2-24.0 HB2 ASP 74 - HB2 CYS 53 far 0 99 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (2.76, 2.77, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HB3 CYS 53 + HB3 CYS 53 OK 98 98 - 100 Peak 2232 from c13no.peaks (2.65, 2.94, 31.51 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.94: * HB2 CYS 56 + HB2 CYS 53 OK 94 94 100 100 2.4-5.6 2017=97, 1.8/2016=87, 4.0/2250=45, 4.4/477=35...(7) HG3 MET 98 - HB2 CYS 253 far 0 98 0 - 7.0-64.8 HG3 MET 98 - HB2 CYS 53 far 0 98 0 - 9.2-50.9 Violated in 13 structures by 0.44 A. Peak 2233 from c13no.peaks (1.83, 2.94, 31.51 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 86 + HB2 CYS 53 far 0 93 0 - 6.7-29.1 HG3 ARG 71 + HB2 CYS 53 far 0 83 0 - 9.4-12.2 Violated in 20 structures by 5.31 A. Peak 2234 from c13no.peaks (0.94, 2.94, 31.51 ppm; 4.88 A): 2 out of 8 assignments used, quality = 0.99: * HG LEU 66 + HB2 CYS 53 OK 98 99 100 100 3.2-5.6 2.1/2235=85, ~2239=67, 2643/3.0=65, 761/753=64...(14) HB2 ARG 58 + HB2 CYS 53 OK 61 65 95 98 3.0-6.5 2023/2016=62, 4.0/2243=57, 2020/2017=54, 277/152=27...(11) QD1 ILE 61 - HB2 CYS 253 far 10 99 10 - 4.3-62.2 QG2 VAL 84 - HB2 CYS 53 far 0 85 0 - 7.0-22.4 QG2 VAL 84 - HB2 CYS 253 far 0 85 0 - 7.7-58.8 QD2 LEU 82 - HB2 CYS 53 far 0 60 0 - 7.8-18.5 QD1 ILE 61 - HB2 CYS 53 far 0 99 0 - 7.8-13.0 QD1 LEU 50 - HB2 CYS 53 far 0 98 0 - 8.2-11.6 Violated in 2 structures by 0.03 A. Peak 2235 from c13no.peaks (0.28, 2.94, 31.51 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 66 + HB2 CYS 53 OK 99 99 100 100 1.7-3.5 2239/1.8=85, 158/152=63, 1899/3.0=63, 764/753=57...(16) Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (2.93, 2.77, 31.51 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HB2 CYS 53 + HB3 CYS 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 69 + HB3 CYS 53 OK 23 76 55 55 2.8-6.6 4.0/180=32, 1942/2246=16, 187/255=8, 4.0/2251=7...(6) HD2 ARG 58 - HB3 CYS 53 far 0 90 0 - 6.5-9.5 HB2 TYR 59 - HB3 CYS 53 far 0 76 0 - 7.2-10.1 HB3 ASP 62 - HB3 CYS 253 far 0 100 0 - 8.6-96.7 HB3 ASP 62 - HB3 CYS 53 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (1.83, 2.77, 31.51 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 86 + HB3 CYS 53 far 0 96 0 - 8.4-27.6 HG3 ARG 71 + HB3 CYS 53 far 0 87 0 - 8.6-11.4 Violated in 20 structures by 4.89 A. Peak 2238 from c13no.peaks (0.94, 2.77, 31.51 ppm; 4.73 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 66 + HB3 CYS 53 OK 100 100 100 100 2.7-4.8 2.1/2239=87, 2643/3.0=62, ~2235=60, 139/136=58...(12) HB2 ARG 58 + HB3 CYS 53 OK 37 68 65 84 3.9-7.4 4.0/661=55, 2234/1.8=29, 2475/2246=24, ~1098=19 QD1 ILE 61 - HB3 CYS 253 far 5 100 5 - 4.4-61.2 QD2 LEU 82 - HB3 CYS 53 far 0 63 0 - 6.7-17.2 QG2 VAL 84 - HB3 CYS 53 far 0 89 0 - 7.7-22.4 QD1 ILE 61 - HB3 CYS 53 far 0 100 0 - 8.1-12.6 QG2 VAL 84 - HB3 CYS 253 far 0 89 0 - 8.5-59.1 QD1 LEU 50 - HB3 CYS 53 far 0 100 0 - 9.1-12.0 QD1 LEU 50 - HB3 CYS 253 far 0 100 0 - 9.9-62.3 Violated in 1 structures by 0.04 A. Peak 2239 from c13no.peaks (0.28, 2.77, 31.51 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + HB3 CYS 53 OK 100 100 100 100 1.7-3.2 2235/1.8=68, 1899/3.0=55, 182/180=50, 764/754=47...(13) Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (4.96, 2.94, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.70: * HA CYS 53 + HB2 CYS 53 OK 70 70 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2241 from c13no.peaks (6.22, 2.94, 31.51 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.72: * HD2 HIS 69 + HB2 CYS 53 OK 72 79 93 98 2.4-6.6 2245/1.8=84, 1905/2235=51, 179=44, 295/2248=33...(7) Violated in 10 structures by 0.35 A. Peak 2242 from c13no.peaks (6.76, 2.94, 31.51 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.62: * QE PHE 60 + HB2 CYS 53 OK 62 62 100 100 1.8-4.1 2246/1.8=79, 758/753=56, ~255=51, 1907/2235=48...(11) Violated in 1 structures by 0.03 A. Peak 2243 from c13no.peaks (7.28, 2.94, 31.51 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.72: * H ARG 58 + HB2 CYS 53 OK 72 72 100 100 2.4-4.5 2247/1.8=72, 757/753=65, 656/2017=51, 470/477=49...(13) H LEU 50 - HB2 CYS 53 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2244 from c13no.peaks (4.97, 2.77, 31.51 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.89: * HA CYS 53 + HB3 CYS 53 OK 89 89 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (6.22, 2.77, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.76: * HD2 HIS 69 + HB3 CYS 53 OK 76 83 93 99 1.9-5.9 180=83, 2241/1.8=72, 1905/2239=50, 295/136=44...(6) Violated in 3 structures by 0.42 A. Peak 2246 from c13no.peaks (6.76, 2.77, 31.51 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.65: * QE PHE 60 + HB3 CYS 53 OK 65 65 100 100 2.0-4.1 2242/1.8=77, 2.2/255=67, 758/754=52, 1907/2239=51...(10) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (7.28, 2.77, 31.51 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.76: * H ARG 58 + HB3 CYS 53 OK 76 76 100 100 2.6-5.6 2243/1.8=87, 661=83, 757/4.0=69, 663/2246=44...(9) Violated in 6 structures by 0.08 A. Peak 2248 from c13no.peaks (7.57, 2.94, 31.51 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.98: * QE PHE 70 + HB2 CYS 53 OK 97 97 100 100 2.8-5.0 136/1.8=97, 133/3.0=82, 141/2235=70, 295/2241=60...(7) H HIS 69 + HB2 CYS 53 OK 25 93 30 91 4.9-9.3 494/2235=59, 495/2241=59, 2251/1.8=28, 7.5/272=14 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.95, 2.94, 31.51 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.96: * H CYS 56 + HB2 CYS 53 OK 96 96 100 99 2.4-4.3 4.0/2016=65, 2253/1.8=64, 4.0/2017=63, 449=55...(8) Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (7.57, 2.77, 31.51 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.99: * QE PHE 70 + HB3 CYS 53 OK 99 99 100 100 1.8-5.3 136=90, 133/3.0=79, 141/2239=71, 295/180=65...(8) H HIS 69 + HB3 CYS 53 OK 48 96 58 88 3.9-7.9 494/2239=59, 495/2245=58, 2248/1.8=16, 4.0/2236=15 Violated in 1 structures by 0.01 A. Peak 2253 from c13no.peaks (8.95, 2.77, 31.51 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.96: * H CYS 56 + HB3 CYS 53 OK 96 99 100 97 2.4-4.7 2250/1.8=93, 797/7.8=32, 7.7/661=31, 443/8.2=14 Violated in 0 structures by 0.00 A. Peak 2254 from c13no.peaks (4.51, 2.39, 31.20 ppm; 3.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 2255 from c13no.peaks (6.79, 2.39, 31.20 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 2256 from c13no.peaks (2.75, 2.75, 39.40 ppm; diagonal): 2 out of 2 assignments used, quality = 0.80: * HB2 ASN 65 + HB2 ASN 65 OK 68 68 - 100 HB3 ASN 38 + HB3 ASN 38 OK 35 35 - 100 Peak 2258 from c13no.peaks (8.80, 2.75, 39.40 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.88: H ILE 61 + HB2 ASN 65 OK 67 85 88 90 2.8-5.8 464=52, 2259/1.8=42, 4.7/2559=35, 4.6/1792=30...(7) * H ASN 65 + HB2 ASN 65 OK 63 63 100 100 2.3-3.6 3.9=100 H ILE 61 - HB2 ASN 265 far 15 85 18 - 4.6-03.5 H HIS 51 - HB2 ASN 65 far 2 85 3 - 5.0-11.7 H ILE 61 - HB3 ASN 38 far 2 62 3 - 5.0-22.6 H ASN 65 - HB3 ASN 38 far 0 44 0 - 5.7-26.2 H ASN 65 - HB2 ASN 265 far 0 63 0 - 6.9-07.8 H HIS 51 - HB2 ASN 265 far 0 85 0 - 8.5-04.1 H HIS 51 - HB3 ASN 38 far 0 62 0 - 8.7-27.0 Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (8.80, 2.89, 39.20 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.71: H ILE 61 + HB3 ASN 65 OK 53 56 98 97 2.2-5.1 464/1.8=56, 4.7/2558=44, 4.6/1523=43, 4.0/1568=41...(9) * H ASN 65 + HB3 ASN 65 OK 39 39 100 100 2.1-3.6 3.9=100 H ILE 61 - HB3 ASN 265 poor 11 56 20 - 4.8-03.3 H ILE 61 - HB2 ASN 38 far 4 79 5 - 4.9-21.9 H ASN 65 - HB2 ASN 38 far 0 57 0 - 5.7-25.2 H HIS 51 - HB3 ASN 65 far 0 55 0 - 6.2-10.8 H ASN 65 - HB3 ASN 265 far 0 39 0 - 6.4-07.6 H HIS 51 - HB2 ASN 38 far 0 78 0 - 7.9-26.6 H HIS 51 - HB3 ASN 265 far 0 55 0 - 7.9-04.2 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (8.30, 2.97, 42.36 ppm; 4.27 A): 1 out of 13 assignments used, quality = 0.98: * H LYS 77 + HE3 LYS 76 OK 98 100 100 99 2.1-4.4 1932/2262=49, 1923/3.9=43, 3.0/203=39, 1926/3.9=31...(12) HE1 HIS 75 - HE3 LYS 67 far 13 89 15 - 4.5-16.5 HE1 HIS 75 - HE3 LYS 76 far 5 96 5 - 5.5-10.8 H LYS 77 - HE3 LYS 80 far 3 70 5 - 4.6-10.1 HE1 HIS 75 - HE3 LYS 267 far 2 89 3 - 3.2-98.8 H LYS 77 - HE3 LYS 67 far 0 94 0 - 5.8-17.4 H SER 63 - HE3 LYS 67 far 0 52 0 - 5.9-9.0 HE1 HIS 75 - HE3 LYS 276 far 0 96 0 - 6.6-98.9 H LYS 77 - HE3 LYS 267 far 0 94 0 - 7.1-96.8 H SER 63 - HE3 LYS 267 far 0 52 0 - 7.9-06.5 H LYS 77 - HE3 LYS 276 far 0 100 0 - 8.8-05.7 HE1 HIS 75 - HE3 LYS 80 far 0 64 0 - 9.0-16.8 H SER 63 - HE3 LYS 76 far 0 60 0 - 9.4-23.1 Violated in 5 structures by 0.02 A. Peak 2262 from c13no.peaks (2.97, 1.42, 25.34 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.60: HE3 LYS 76 + HG2 LYS 77 OK 60 100 100 60 3.0-4.4 2261/1932=38, 203/4.1=23, 2645/6.9=8, 609/7.8=6 HE3 LYS 80 - HG2 LYS 77 far 15 87 18 - 2.9-9.1 HB2 HIS 75 - HG2 LYS 77 far 0 100 0 - 5.8-9.5 HE3 LYS 76 - HG2 LYS 277 far 0 100 0 - 7.9-06.8 HE3 LYS 67 - HG2 LYS 77 far 0 97 0 - 8.2-21.4 HG SER 63 - HG2 LYS 77 far 0 100 0 - 8.4-24.6 HE3 LYS 67 - HG2 LYS 277 far 0 97 0 - 8.6-96.2 HD2 ARG 94 - HG2 LYS 77 far 0 100 0 - 9.1-35.7 Violated in 7 structures by 0.08 A. Peak 2263 from c13no.peaks (8.30, 1.91, 32.36 ppm; 3.15 A): 2 out of 23 assignments used, quality = 0.94: H LYS 77 + HB3 LYS 76 OK 87 97 100 90 2.6-4.2 824=45, 1302/3.7=33, 1923/3.0=25, 2261/4.8=20...(15) * H LYS 77 + HB3 LYS 77 OK 54 59 100 92 2.1-3.6 4.0=47, 830/3.0=35, 1932/3.0=31, 1557/4.2=19...(13) H LYS 77 - HB2 LYS 80 poor 9 97 33 30 4.2-6.7 3.0/2266=10, ~2266=4, 2202/7.3=3, ~2577=3...(9) HE1 HIS 75 - HB3 LYS 67 far 7 69 10 - 2.0-12.4 HE1 HIS 75 - HB3 LYS 76 far 7 93 8 - 3.8-9.3 HE1 HIS 75 - HB3 LYS 267 far 2 69 3 - 4.1-99.5 H LYS 77 - HB3 LYS 80 far 0 97 0 - 4.8-7.5 H LYS 77 - HB3 LYS 73 far 0 87 0 - 4.9-6.1 HE1 HIS 75 - HB3 LYS 276 far 0 93 0 - 5.9-98.3 H LYS 77 - HB3 LYS 67 far 0 75 0 - 6.4-15.3 H SER 63 - HB3 LYS 67 far 0 38 0 - 6.6-9.4 H LYS 77 - HB3 LYS 267 far 0 75 0 - 7.0-98.1 HE1 HIS 75 - HB3 LYS 73 far 0 81 0 - 7.1-12.1 HE1 HIS 75 - HB3 LYS 77 far 0 54 0 - 8.3-11.2 H SER 63 - HB3 LYS 76 far 0 56 0 - 8.4-21.6 HE1 HIS 75 - HB2 LYS 80 far 0 92 0 - 8.9-12.7 HE1 HIS 75 - HB3 LYS 273 far 0 81 0 - 9.1-01.5 H SER 63 - HB3 LYS 267 far 0 38 0 - 9.5-02.7 H LYS 77 - HB3 LYS 276 far 0 97 0 - 9.7-02.9 HE1 HIS 75 - HB2 LYS 280 far 0 92 0 - 9.7-96.1 H LYS 77 - HB2 LYS 280 far 0 97 0 - 9.8-02.3 H ASP 44 - HB3 LYS 267 far 0 75 0 - 10.0-92.8 H SER 63 - HB3 LYS 73 far 0 47 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (4.03, 4.03, 59.35 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 77 + HA LYS 77 OK 99 99 - 100 Peak 2265 from c13no.peaks (8.30, 4.03, 59.35 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 77 + HA LYS 77 OK 99 99 100 100 2.7-2.8 3.0=100 HE1 HIS 75 - HA LYS 77 far 0 95 0 - 8.4-11.0 HE1 HIS 75 - HA LYS 277 far 0 95 0 - 9.3-96.4 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (1.91, 4.03, 59.35 ppm; 3.02 A): 4 out of 19 assignments used, quality = 1.00: * HB3 LYS 77 + HA LYS 77 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LYS 80 + HA LYS 77 OK 40 98 95 43 2.0-4.1 639=16, 4.0/547=14, 1.8/639=8, 3.8/2691=5...(8) HB3 LYS 76 + HA LYS 77 OK 32 97 43 77 3.9-5.7 2263/3.0=26, 3.7/2312=24, 639=13, ~1923=12...(14) HB3 LYS 80 + HA LYS 77 OK 28 98 75 39 2.5-5.2 4.0/547=14, 639=11, 1.8/639=11, 3.8/2691=5...(6) HB3 LYS 73 - HA LYS 77 far 0 99 0 - 4.8-8.4 HG3 PRO 37 - HA LYS 77 far 0 98 0 - 5.1-44.8 HB2 ARG 78 - HA LYS 77 far 0 87 0 - 5.6-6.6 HB3 GLU 85 - HA LYS 77 far 0 99 0 - 6.4-16.5 HB2 ARG 78 - HA LYS 277 far 0 87 0 - 6.6-03.3 HB3 HIS 75 - HA LYS 77 far 0 83 0 - 7.1-8.6 HB VAL 102 - HA LYS 77 far 0 85 0 - 7.3-47.1 HB VAL 102 - HA LYS 277 far 0 85 0 - 7.6-67.1 HB3 LYS 67 - HA LYS 77 far 0 93 0 - 8.0-18.1 HB3 LYS 67 - HA LYS 277 far 0 93 0 - 8.5-95.8 HB2 LYS 80 - HA LYS 277 far 0 98 0 - 9.0-04.1 HB3 LYS 76 - HA LYS 277 far 0 97 0 - 9.6-00.6 HB3 HIS 75 - HA LYS 277 far 0 83 0 - 9.7-00.6 HB3 LYS 80 - HA LYS 277 far 0 98 0 - 9.9-03.5 HB3 GLU 85 - HA LYS 277 far 0 99 0 - 10.0-99.0 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (1.86, 1.86, 41.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 54 + HB3 LEU 54 OK 99 99 - 100 HB3 LEU 66 + HB3 LEU 66 OK 90 90 - 100 Peak 2269 from c13no.peaks (2.92, 2.92, 42.47 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 ASP 62 - HB3 ASP 62 Peak 2270 from c13no.peaks (7.40, 3.09, 43.16 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.94: * H ASP 62 + HB3 PHE 60 OK 94 94 100 100 2.4-3.7 879=78, 881/1.8=68, 4.6/458=41, 887/3.0=41...(15) H ASP 62 - HB3 PHE 260 far 12 94 13 - 5.3-04.2 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (8.55, 3.09, 43.16 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 2272 from c13no.peaks (8.80, 3.09, 43.16 ppm; 4.33 A): 3 out of 6 assignments used, quality = 1.00: * H ILE 61 + HB3 PHE 60 OK 100 100 100 100 2.0-3.0 4.6=81, 461/1.8=78, 994/2.5=54, 465/3.9=47...(14) H ASN 65 + HB3 PHE 60 OK 49 71 93 74 3.6-6.0 3.9/1699=41, 422/2270=38, 7.5/1878=18, 425/7.1=7...(6) H HIS 51 + HB3 PHE 60 OK 23 99 30 79 4.1-8.3 439/1.8=68, 1522/3.9=21, 4.0/1699=11, 2155/6.2=4 H ILE 61 - HB3 PHE 260 poor 17 100 28 63 3.5-03.4 994/2.5=13, 455/3.0=12, 458=12, 4.0/2635=10...(12) H HIS 51 - HB3 PHE 260 far 0 99 0 - 6.7-05.6 H ASN 65 - HB3 PHE 260 far 0 71 0 - 6.9-05.4 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (7.08, 2.56, 43.16 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 60 + HB2 PHE 60 OK 100 100 100 100 2.4-2.7 2.5=100 QD PHE 60 - HB2 PHE 260 far 0 100 0 - 6.1-83.0 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (7.26, 2.56, 43.16 ppm; 5.13 A): 1 out of 5 assignments used, quality = 0.83: * H LEU 66 + HB2 PHE 60 OK 83 89 100 94 3.1-5.2 719/1895=64, 722/2281=52, 3.0/2177=40, 4.1/2704=25...(7) H LEU 50 - HB2 PHE 60 poor 16 60 45 59 4.4-9.3 4.6/439=53, 4.5/1876=7, 600/6.2=4 H ARG 58 - HB2 PHE 60 far 3 100 3 - 6.6-8.8 H LEU 66 - HB2 PHE 260 far 0 89 0 - 8.4-02.5 H LEU 50 - HB2 PHE 260 far 0 60 0 - 9.6-02.2 Violated in 1 structures by 0.01 A. Peak 2276 from c13no.peaks (7.40, 2.56, 43.16 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.95: * H ASP 62 + HB2 PHE 60 OK 95 95 100 100 2.4-4.2 2270/1.8=97, 881=84, 4.6/461=68, 888/2.5=57...(13) H ASP 62 - HB2 PHE 260 far 5 95 5 - 6.3-03.4 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (8.55, 2.56, 43.16 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 2278 from c13no.peaks (8.81, 2.56, 43.16 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 61 + HB2 PHE 60 OK 97 97 100 100 2.3-4.1 4.6=94, 458/1.8=70, 994/2.5=53, 4.6/881=48...(14) H HIS 51 + HB2 PHE 60 OK 56 90 70 89 3.2-6.9 439=79, 1522/3.9=20, 436/1895=14, 2272/1.8=10...(7) H ILE 61 - HB2 PHE 260 poor 15 97 25 60 5.1-02.6 994/2.5=12, 455/3.0=12, 458/1.8=10, 1579/6.4=8...(12) H HIS 51 - HB2 PHE 260 far 0 90 0 - 7.1-04.8 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (0.28, 2.56, 43.16 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 PHE 60 OK 100 100 100 100 2.1-4.9 113/2.5=99, 2.1/1895=88, 1878/1.8=84, 158/4.4=70...(13) QD1 LEU 66 - HB2 PHE 260 far 0 100 0 - 8.3-68.1 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.67, 4.03, 59.78 ppm; 3.57 A): 3 out of 8 assignments used, quality = 0.99: * HG3 LYS 73 + HA LYS 73 OK 95 99 100 96 2.6-3.6 4.2=62, 2.9/1440=52, 3.0/1453=45, 408/3.0=31...(8) HG3 LYS 76 + HA LYS 73 OK 65 92 100 71 2.1-4.4 1922/2184=29, 3.0/2682=21, 3.0/1440=16, 5.3/825=11...(10) HD3 LYS 76 + HA LYS 73 OK 42 75 100 55 2.5-4.5 1.8/2682=24, 608/2184=18, 3.8/1440=12, 6.3/825=7...(8) HG2 ARG 71 - HA LYS 73 far 0 73 0 - 7.2-10.2 HG3 LYS 73 - HA LYS 273 far 0 99 0 - 8.7-12.3 HD3 LYS 76 - HA LYS 273 far 0 75 0 - 8.8-08.6 HG2 ARG 71 - HA LYS 273 far 0 73 0 - 8.9-08.4 HG3 LYS 76 - HA LYS 273 far 0 92 0 - 10.0-07.5 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (8.99, 4.03, 59.78 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 73 + HA LYS 73 OK 99 99 100 100 2.7-2.9 3.0=100 H LYS 73 - HA LYS 273 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (4.03, 4.03, 59.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 73 + HA LYS 73 OK 99 99 - 100 Peak 2287 from c13no.peaks (7.04, 2.94, 41.22 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.77: * QD TYR 59 + HB2 TYR 59 OK 77 77 100 100 2.3-2.6 2.5=100 QD TYR 59 - HB2 TYR 259 far 2 77 3 - 5.2-83.2 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (8.34, 2.94, 41.22 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.79: * H TYR 59 + HB2 TYR 59 OK 79 79 100 100 2.4-3.8 4.0=87, 812/1.8=82, 100/2.5=64, 811/6.1=25...(15) H SER 63 - HB2 TYR 259 far 0 78 0 - 7.8-04.9 H SER 63 - HB2 TYR 59 far 0 78 0 - 7.9-12.7 HE1 HIS 69 - HB2 TYR 59 far 0 72 0 - 8.6-13.9 H TYR 59 - HB2 TYR 259 far 0 79 0 - 9.5-04.9 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.05, 2.58, 41.22 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.84: * QD TYR 59 + HB3 TYR 59 OK 84 84 100 100 2.3-2.8 2.5=100 QD PHE 60 - HB3 TYR 59 poor 20 57 40 88 4.7-5.8 115/4.1=26, 3.7/1778=20, 815/812=19, 2.2/2295=16...(15) QD TYR 59 - HB3 TYR 259 far 2 84 3 - 5.2-83.7 QD TYR 59 - HB3 ASP 44 far 2 66 3 - 4.6-17.5 QD TYR 59 - HB3 ASP 244 far 0 66 0 - 7.0-78.6 QD PHE 60 - HB3 ASP 44 far 0 43 0 - 8.1-17.9 QD PHE 60 - HB3 TYR 259 far 0 57 0 - 8.2-81.5 QD PHE 60 - HB3 ASP 244 far 0 43 0 - 9.4-76.6 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.35, 2.58, 41.22 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.90: H TYR 59 + HB3 TYR 59 OK 90 91 100 99 2.3-3.4 812=82, 2291/1.8=59, 100/2.5=52, 814/1773=22...(16) H TYR 59 - HB3 ASP 44 far 0 73 0 - 5.8-20.7 H SER 63 - HB3 TYR 259 far 0 85 0 - 6.7-06.2 H TYR 59 - HB3 ASP 244 far 0 73 0 - 6.8-99.8 HE1 HIS 69 - HB3 TYR 59 far 0 96 0 - 7.7-13.4 H SER 63 - HB3 TYR 59 far 0 85 0 - 8.0-13.1 H ALA 55 - HB3 TYR 59 far 0 57 0 - 8.7-12.5 H TYR 59 - HB3 TYR 259 far 0 91 0 - 9.4-05.4 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (6.71, 2.94, 41.22 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.75: * QE TYR 59 + HB2 TYR 59 OK 66 66 100 100 4.4-4.5 4.4=100 QE PHE 60 + HB2 TYR 59 OK 25 61 45 92 5.4-7.2 820/2291=28, 277/6.6=28, 2295/1.8=27, 151/6.9=24...(13) QE TYR 59 - HB2 TYR 259 far 2 66 3 - 3.0-83.5 QE PHE 60 - HB2 TYR 259 far 0 61 0 - 7.8-79.8 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (6.71, 2.58, 41.22 ppm; 5.11 A): 2 out of 8 assignments used, quality = 0.94: * QE TYR 59 + HB3 TYR 59 OK 84 84 100 100 4.4-4.5 4.4=100 QE PHE 60 + HB3 TYR 59 OK 63 78 83 97 5.5-7.1 277/6.6=37, 820/812=35, 151/6.9=33, ~104=28...(13) QE TYR 59 - HB3 ASP 44 far 8 66 13 - 6.0-18.7 QE TYR 59 - HB3 TYR 259 far 2 84 3 - 3.0-84.7 QE TYR 59 - HB3 ASP 244 far 2 66 3 - 5.3-79.4 QE PHE 60 - HB3 TYR 259 far 0 78 0 - 7.9-80.3 QE PHE 60 - HB3 ASP 44 far 0 60 0 - 8.9-19.5 QE PHE 60 - HB3 ASP 244 far 0 60 0 - 9.4-75.4 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (8.30, 0.74, 25.12 ppm; 5.31 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HE1 HIS 75 - QD2 LEU 79 Peak 2297 from c13no.peaks (1.35, 0.74, 25.14 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG LEU 79 - QD2 LEU 79 Peak 2298 from c13no.peaks (1.42, 1.42, 19.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ALA 39 + QB ALA 39 OK 100 100 - 100 * QB ALA 55 + QB ALA 55 OK 59 59 - 100 Peak 2299 from c13no.peaks (4.63, 1.41, 19.55 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 44 + QB ALA 39 far 0 88 0 - 6.2-12.4 HA ASP 44 + QB ALA 239 far 0 88 0 - 7.4-71.7 HA ASP 44 + QB ALA 255 far 0 41 0 - 9.8-57.2 Violated in 20 structures by 5.72 A. Peak 2302 from c13no.peaks (3.18, 1.41, 19.55 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 78 + QB ALA 55 far 3 21 15 - 4.6-15.3 HD3 ARG 58 + QB ALA 39 far 2 88 3 - 2.5-19.9 HD3 PRO 46 + QB ALA 239 far 0 61 0 - 6.8-76.0 HD3 ARG 94 + QB ALA 255 far 0 27 0 - 7.0-50.0 HD3 PRO 46 + QB ALA 39 far 0 61 0 - 7.5-15.5 HD3 ARG 58 + QB ALA 55 far 0 40 0 - 7.6-10.2 HD3 ARG 94 + QB ALA 39 far 0 63 0 - 9.2-46.8 HD3 PRO 46 + QB ALA 255 far 0 26 0 - 9.3-59.7 Violated in 20 structures by 3.06 A. Peak 2303 from c13no.peaks (8.30, 1.42, 19.55 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.20: * HE1 HIS 75 + QB ALA 55 OK 20 58 35 98 2.1-10.2 44=98, 42/138=11 H LYS 77 - QB ALA 55 far 0 61 0 - 5.4-13.6 H ASP 44 - QB ALA 39 far 0 99 0 - 5.5-10.3 HE1 HIS 75 - QB ALA 255 far 0 58 0 - 6.4-71.2 H ASP 44 - QB ALA 239 far 0 99 0 - 7.9-73.4 HE1 HIS 75 - QB ALA 39 far 0 99 0 - 9.7-28.7 Violated in 16 structures by 4.05 A. Peak 2304 from c13no.peaks (3.47, 1.41, 19.55 ppm; 4.84 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 78 + QB ALA 55 far 6 35 18 - 4.1-15.2 Violated in 20 structures by 5.59 A. Peak 2305 from c13no.peaks (7.93, 4.14, 68.54 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.52: * H THR 64 + HB THR 64 OK 52 55 100 94 2.3-2.8 4.0=74, 415/414=43, 242/2.1=36, 7.6/1045=11...(10) H THR 64 - HB THR 264 far 0 55 0 - 6.8-10.7 H PHE 70 - HB THR 264 far 0 68 0 - 9.0-04.5 H GLY 49 - HB THR 264 far 0 63 0 - 9.3-02.2 H PHE 70 - HB THR 64 far 0 68 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2307 from c13no.peaks (8.99, 1.91, 32.48 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.99: * H LYS 73 + HB3 LYS 73 OK 99 99 100 100 2.7-3.6 3.7=100 H LYS 73 - HB3 LYS 76 far 9 94 10 - 4.6-8.0 H LYS 73 - HB2 LYS 80 far 0 84 0 - 8.3-13.2 H LYS 73 - HB3 LYS 80 far 0 84 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (8.50, 1.91, 32.48 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.98: * H ASP 74 + HB3 LYS 73 OK 98 99 100 98 2.3-3.5 4.2=76, 3.6/1440=48, 1521/3.7=43, 310/2.9=27...(10) H ASP 74 - HB3 LYS 76 far 2 94 3 - 5.2-7.6 H ASN 38 - HB3 LYS 76 far 0 94 0 - 6.3-37.2 H ASN 38 - HB2 LYS 80 far 0 84 0 - 7.0-44.5 H ASP 74 - HB2 LYS 80 far 0 84 0 - 7.7-11.0 H ASN 38 - HB3 LYS 80 far 0 84 0 - 8.0-45.9 H ASP 74 - HB3 LYS 273 far 0 99 0 - 8.7-10.5 H ASP 74 - HB3 LYS 80 far 0 84 0 - 8.8-12.0 H ASN 38 - HB3 LYS 73 far 0 99 0 - 9.2-41.9 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (8.99, 1.95, 32.48 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 73 + HB2 LYS 73 OK 99 99 100 100 2.6-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (1.95, 4.03, 59.78 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 73 + HA LYS 73 OK 99 99 100 100 2.3-2.4 3.0=100 HB3 ARG 78 - HA LYS 273 far 0 94 0 - 5.9-06.0 HB3 ARG 78 - HA LYS 73 far 0 94 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2311 from c13no.peaks (7.54, 4.03, 59.35 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.95: * H ARG 78 + HA LYS 77 OK 95 95 100 100 3.5-3.6 3.6=100 HE21 GLN 81 - HA LYS 77 far 5 99 5 - 4.5-10.7 HE21 GLN 81 - HA LYS 277 far 2 99 3 - 5.4-05.9 H HIS 75 - HA LYS 77 far 0 74 0 - 6.3-7.1 H ARG 78 - HA LYS 277 far 0 95 0 - 8.1-03.6 QE PHE 70 - HA LYS 77 far 0 79 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.64, 4.03, 59.35 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: H LYS 76 + HA LYS 77 OK 98 99 100 98 4.9-5.1 827/3.0=75, 1537=50, 614/3.6=30, 612/6.8=25...(12) Violated in 20 structures by 0.68 A. Peak 2313 from c13no.peaks (4.30, 4.30, 52.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 39 + HA ALA 39 OK 100 100 - 100 Peak 2314 from c13no.peaks (1.44, 4.30, 52.87 ppm; 2.73 A): 1 out of 4 assignments used, quality = 0.94: * QB ALA 39 + HA ALA 39 OK 94 94 100 100 2.1-2.1 2.1=100 QB ALA 39 - HA ALA 239 far 2 94 3 - 4.1-78.7 QB ALA 92 - HA ALA 39 far 0 76 0 - 8.6-45.4 HB3 ARG 52 - HA ALA 39 far 0 100 0 - 8.9-26.1 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.22, 4.30, 52.87 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.82: * H GLU 40 + HA ALA 39 OK 82 87 100 94 2.1-3.6 3.6=59, 1562/2.1=50, 276/3.0=34, ~280=18...(11) H GLU 40 - HA ALA 239 far 4 87 5 - 3.8-14.6 H TYR 101 - HA ALA 39 far 2 100 3 - 3.3-67.4 H TYR 101 - HA ALA 239 far 0 100 0 - 9.1-46.6 Violated in 17 structures by 0.32 A. Peak 2316 from c13no.peaks (7.86, 4.30, 52.87 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: H ALA 39 + HA ALA 39 OK 100 100 100 100 2.3-2.9 3.0=100 H ALA 39 - HA ALA 239 far 2 100 3 - 4.6-12.9 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (7.89, 4.30, 52.87 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.65: * H ALA 39 + HA ALA 39 OK 65 65 100 100 2.3-2.9 3.0=100 H GLY 49 - HA ALA 239 far 2 87 3 - 4.9-10.1 H ALA 39 - HA ALA 239 far 2 65 3 - 4.6-12.9 H GLY 49 - HA ALA 39 far 0 87 0 - 6.0-21.3 H THR 64 - HA ALA 39 far 0 92 0 - 8.0-27.4 Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (8.26, 4.30, 52.87 ppm; 3.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 2325 from c13no.peaks (7.77, 1.44, 19.55 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: H VAL 84 + QB ALA 55 far 0 42 0 - 9.7-21.1 H VAL 84 + QB ALA 255 far 0 42 0 - 9.9-65.3 Violated in 20 structures by 9.95 A. Peak 2326 from c13no.peaks (1.44, 1.44, 19.55 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: * QB ALA 39 + QB ALA 39 OK 83 83 - 100 QB ALA 55 + QB ALA 55 OK 57 57 - 100 Peak 2327 from c13no.peaks (2.80, 1.44, 19.55 ppm; 3.82 A): 3 out of 6 assignments used, quality = 0.77: HB3 ASN 38 + QB ALA 39 OK 46 74 75 83 3.7-5.8 37/2.9=36, 338/1530=33, 5.8=28, ~2496=22...(7) * HB2 ASP 36 + QB ALA 39 OK 45 78 63 93 2.3-8.0 1753=60, 1.8/1754=56, 112/122=38, 37/2.9=17...(8) HB3 CYS 53 + QB ALA 55 OK 22 38 88 66 3.5-5.4 ~802=23, 2253/3.6=23, 4.2/398=14, 7.4/1721=10...(7) HB2 ASP 36 - QB ALA 239 far 2 78 3 - 2.3-76.7 HB3 ASN 38 - QB ALA 239 far 2 74 3 - 1.9-79.6 HB3 CYS 53 - QB ALA 39 far 0 65 0 - 9.0-24.1 Violated in 5 structures by 0.04 A. Peak 2328 from c13no.peaks (8.26, 1.90, 29.57 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H GLU 85 - HB3 GLU 85 Peak 2329 from c13no.peaks (1.91, 1.90, 29.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 85 + HB3 GLU 85 OK 99 99 - 100 HB2 ARG 78 + HB2 ARG 78 OK 76 76 - 100 Peak 2331 from c13no.peaks (4.60, 1.90, 29.57 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + HB3 GLU 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 87 - HB3 GLU 85 poor 10 98 35 29 4.3-8.1 8.1=14, 76/8.7=9, ~252=8 HA GLU 85 - HB3 GLU 285 far 0 100 0 - 6.0-02.4 HA TYR 87 - HB3 GLU 285 far 0 98 0 - 6.0-97.6 HA GLU 85 - HB2 ARG 278 far 0 94 0 - 7.4-99.1 HA TYR 87 - HB2 ARG 278 far 0 91 0 - 8.3-93.5 HA GLU 85 - HB2 ARG 78 far 0 94 0 - 8.5-15.8 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.60, 2.03, 29.57 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 85 + HB2 GLU 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 87 - HB2 GLU 85 poor 20 98 20 - 4.6-7.7 HA TYR 87 - HB2 GLU 285 far 0 98 0 - 7.3-98.5 HA GLU 85 - HB2 GLU 285 far 0 100 0 - 7.5-04.1 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (7.85, 1.89, 29.57 ppm; 4.61 A): 1 out of 14 assignments used, quality = 0.87: * H LEU 79 + HB2 ARG 78 OK 87 87 100 100 2.3-3.9 4.6=98, 582/3.0=68, 1558/3.9=60, 588/3.0=28...(14) H LEU 82 - HB2 ARG 78 far 12 67 18 - 4.9-7.3 H SER 83 - HB2 ARG 278 far 2 99 3 - 5.8-05.5 H LEU 79 - HB2 ARG 278 far 2 87 3 - 5.8-07.2 H LEU 82 - HB3 GLU 285 far 2 62 3 - 5.5-98.8 H SER 83 - HB3 GLU 85 far 0 96 0 - 6.3-10.5 H LEU 79 - HB3 GLU 285 far 0 82 0 - 6.4-97.1 H LEU 82 - HB3 GLU 85 far 0 62 0 - 6.6-12.7 H SER 83 - HB2 ARG 78 far 0 99 0 - 6.7-9.3 H SER 72 - HB2 ARG 78 far 0 69 0 - 7.3-12.0 H LEU 82 - HB2 ARG 278 far 0 67 0 - 7.3-06.6 H SER 83 - HB3 GLU 285 far 0 96 0 - 7.3-97.8 H LEU 79 - HB3 GLU 85 far 0 82 0 - 8.7-15.8 H SER 72 - HB2 ARG 278 far 0 69 0 - 9.1-02.9 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (7.54, 2.02, 29.57 ppm; 4.08 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 81 + HB2 GLU 285 far 2 99 3 - 4.6-05.0 HE21 GLN 81 + HB2 GLU 85 far 2 99 3 - 5.5-17.4 H ARG 78 + HB2 GLU 285 far 0 96 0 - 6.8-00.0 QE PHE 70 + HB2 GLU 85 far 0 80 0 - 8.4-22.2 H ARG 78 + HB2 GLU 85 far 0 96 0 - 8.8-17.3 QE PHE 70 + HB2 GLU 285 far 0 80 0 - 8.9-68.9 Reference assignment not found: H ARG 78 - HB3 ARG 78 Violated in 20 structures by 6.09 A. Peak 2337 from c13no.peaks (7.85, 2.02, 29.57 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: H SER 83 + HB2 GLU 85 far 2 100 3 - 6.1-9.9 H LEU 79 + HB2 GLU 285 far 2 88 3 - 4.9-98.8 H LEU 82 + HB2 GLU 285 far 2 67 3 - 5.1-00.5 H LEU 82 + HB2 GLU 85 far 0 67 0 - 6.5-11.7 H SER 83 + HB2 GLU 285 far 0 100 0 - 6.9-99.5 H LEU 79 + HB2 GLU 85 far 0 88 0 - 7.4-15.6 Reference assignment not found: H LEU 79 - HB3 ARG 78 Violated in 19 structures by 2.83 A. Peak 2338 from c13no.peaks (7.61, 1.71, 29.28 ppm; 4.73 A): 1 out of 12 assignments used, quality = 0.97: * H LYS 80 + HD3 LYS 80 OK 97 97 100 100 3.2-4.9 543/1.8=86, 3.0/729=81, 5.9=51, 2206/3.0=40...(15) H HIS 69 - HD3 LYS 67 poor 13 51 25 - 4.9-7.4 H LYS 80 - HD3 LYS 77 poor 10 53 45 41 5.0-7.5 547/5.3=34, 541/7.9=9 H LYS 76 - HD3 LYS 80 far 9 59 15 - 5.1-11.4 H LYS 76 - HD3 LYS 67 poor 8 42 20 - 4.4-14.6 H LYS 76 - HD3 LYS 77 far 3 28 10 - 5.6-7.4 H LYS 80 - HD3 LYS 67 far 0 76 0 - 6.7-21.1 H LYS 76 - HD3 LYS 267 far 0 42 0 - 7.1-99.3 H LYS 80 - HD3 LYS 280 far 0 97 0 - 9.3-02.3 H LYS 80 - HD3 LYS 267 far 0 76 0 - 9.5-94.5 H LYS 80 - HD3 LYS 277 far 0 53 0 - 9.8-04.7 H HIS 69 - HD3 LYS 267 far 0 51 0 - 9.9-07.1 Violated in 7 structures by 0.03 A. Peak 2339 from c13no.peaks (1.46, 4.24, 57.41 ppm; 3.55 A): 1 out of 24 assignments used, quality = 0.23: * QB ALA 92 + HA GLN 89 OK 23 93 45 55 2.4-8.2 271/77=32, 5.7/2421=15, 2.9/2421=13, 8.6/2340=9 QB ALA 92 - HA ARG 94 poor 20 71 38 75 3.4-6.8 56/3.6=38, 178/3.0=29, 297/6.2=18, ~172=11...(7) QB ALA 96 - HA ARG 94 poor 18 59 30 - 4.2-7.6 QB ALA 92 - HA GLN 289 far 0 93 0 - 5.4-66.8 HG2 ARG 78 - HA GLN 89 far 0 66 0 - 5.8-28.0 QB ALA 96 - HA GLN 89 far 0 81 0 - 6.1-15.0 HB2 LEU 79 - HA ARG 94 far 0 67 0 - 6.2-30.4 QB ALA 55 - HA GLN 289 far 0 57 0 - 6.3-56.4 HD2 LYS 80 - HA GLN 289 far 0 71 0 - 6.4-91.4 HD2 LYS 80 - HA GLN 89 far 0 71 0 - 6.7-21.6 QB ALA 55 - HA ARG 294 far 0 39 0 - 7.1-50.7 HG2 LYS 80 - HA GLN 289 far 0 88 0 - 7.3-93.4 HB2 LEU 79 - HA GLN 89 far 0 90 0 - 7.3-24.3 HG3 LYS 80 - HA GLN 289 far 0 81 0 - 7.4-92.4 HB2 LEU 79 - HA ARG 294 far 0 67 0 - 8.0-83.1 HG2 LYS 80 - HA GLN 89 far 0 88 0 - 8.7-22.8 HG3 LYS 67 - HA GLN 89 far 0 81 0 - 8.8-31.9 HG3 LYS 80 - HA GLN 89 far 0 81 0 - 8.9-22.1 HG2 LYS 80 - HA ARG 94 far 0 65 0 - 9.0-29.2 HD2 LYS 80 - HA ARG 94 far 0 50 0 - 9.3-27.2 QB ALA 55 - HA ARG 94 far 0 39 0 - 9.5-31.7 HG2 LYS 80 - HA ARG 294 far 0 65 0 - 9.6-91.0 HG3 LYS 80 - HA ARG 94 far 0 59 0 - 9.7-27.8 HB2 LEU 79 - HA GLN 289 far 0 90 0 - 9.9-86.4 Violated in 16 structures by 1.69 A. Peak 2340 from c13no.peaks (8.50, 4.24, 57.41 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.61: H GLU 90 + HA GLN 89 OK 61 64 100 96 2.1-3.5 3.6=88, 1859/3.0=25, 4.0/2504=25, 4.6/2421=21...(6) H GLU 90 - HA ARG 94 far 2 45 5 - 2.8-13.4 H GLU 90 - HA GLN 289 far 0 64 0 - 8.2-02.8 H ASP 74 - HA ARG 94 far 0 69 0 - 8.6-34.7 H ASN 38 - HA GLN 89 far 0 89 0 - 9.8-57.2 Violated in 3 structures by 0.02 A. Peak 2341 from c13no.peaks (4.23, 4.24, 57.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: * HA GLN 89 + HA GLN 89 OK 94 94 - 100 HA ARG 94 + HA ARG 94 OK 59 59 - 100 Peak 2342 from c13no.peaks (7.28, 3.25, 30.89 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.56: * H ARG 58 + HB3 CYS 56 OK 56 56 100 100 2.7-4.5 656/1.8=83, 470/4.4=76, 4.0/2023=70, 2243/2016=67...(11) Violated in 0 structures by 0.00 A. Peak 2343 from c13no.peaks (7.28, 2.65, 30.78 ppm; 5.19 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ARG 58 - HB2 CYS 56 Peak 2344 from c13no.peaks (4.27, 1.78, 42.90 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.42: * HA LEU 82 + HB3 LEU 82 OK 42 42 100 100 2.2-3.0 3.0=100 HA HIS 69 - HB3 LEU 282 far 0 33 0 - 7.3-97.3 HA LEU 82 - HB3 LEU 282 far 0 42 0 - 9.7-06.1 Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (2.32, 1.99, 32.36 ppm; 2.48 A): 1 out of 5 assignments used, quality = 0.74: * HB2 PRO 37 + HB3 PRO 37 OK 74 74 100 100 1.8-1.8 1.8=100 HB2 PRO 43 - HB3 PRO 37 poor 19 36 53 - 1.9-17.2 HB2 PRO 43 - HB3 PRO 237 far 1 36 3 - 2.6-08.0 HB2 PRO 37 - HB3 PRO 237 far 0 74 0 - 4.2-12.4 HG2 GLU 93 - HB3 PRO 237 far 0 61 0 - 8.9-65.6 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (3.86, 1.99, 32.36 ppm; 3.63 A): 3 out of 9 assignments used, quality = 0.96: * HD3 PRO 37 + HB3 PRO 37 OK 74 74 100 100 3.0-3.9 3.0=100 HD2 PRO 37 + HB3 PRO 37 OK 74 74 100 100 3.9-4.0 3.0=100 HD2 PRO 43 + HB3 PRO 37 OK 32 58 55 99 2.3-14.1 ~763=54, ~630=49, ~653=47, 398/1.8=46...(14) HD2 PRO 37 - HB3 PRO 237 far 2 74 3 - 4.1-13.0 HD3 PRO 37 - HB3 PRO 237 far 2 74 3 - 4.2-12.5 HD2 PRO 43 - HB3 PRO 237 far 0 58 0 - 5.6-09.0 HB2 SER 100 - HB3 PRO 37 far 0 68 0 - 6.5-62.9 HA LEU 79 - HB3 PRO 37 far 0 70 0 - 8.0-40.9 HA THR 64 - HB3 PRO 37 far 0 72 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (1.99, 1.99, 32.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HB3 PRO 37 + HB3 PRO 37 OK 74 74 - 100 Peak 2348 from c13no.peaks (8.50, 4.43, 63.54 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.62: * H ASN 38 + HA PRO 37 OK 62 70 100 89 2.7-3.6 337=59, 342/2.3=32, 2354/2.3=30, 340/3.6=12...(9) H ASN 38 - HA PRO 237 far 0 70 0 - 5.2-11.5 H PHE 60 - HA PRO 37 far 0 61 0 - 7.5-23.4 Violated in 20 structures by 0.67 A. Peak 2349 from c13no.peaks (8.21, 2.01, 30.54 ppm; 3.37 A): 4 out of 17 assignments used, quality = 0.88: H GLU 40 + HB3 GLU 40 OK 67 68 100 99 2.3-3.9 1533/1.8=69, 277=69, 1529/3.0=41, 271/3.0=34...(10) H GLU 91 + HB3 GLU 90 OK 31 48 100 63 3.2-4.2 4.5=41, 207/202=32, 939/6.7=6, 68/7.4=3 H ALA 92 + HB3 GLU 91 OK 30 36 100 85 1.9-4.1 51=68, 50/3.0=35, 4.6/939=17, 49/6.0=14 H GLU 91 + HB3 GLU 91 OK 28 33 100 86 2.6-4.0 3.8=69, 3.0/2523=30, 4.6/51=28, 207/7.1=7 H GLU 93 - HB3 GLU 91 poor 17 50 35 - 2.3-6.9 H ALA 92 - HB3 GLU 90 far 4 52 8 - 2.7-7.6 H TYR 101 - HB3 GLU 90 far 2 78 3 - 4.8-31.3 H GLU 85 - HB3 GLU 290 far 2 72 3 - 2.8-95.3 H GLU 93 - HB3 GLU 90 far 2 71 3 - 4.1-9.9 H GLU 40 - HB3 GLU 240 far 2 68 3 - 4.2-11.8 H TYR 101 - HB3 GLU 40 far 0 73 0 - 5.2-68.3 H GLU 85 - HB3 GLU 91 far 0 51 0 - 5.9-18.7 H GLU 85 - HB3 GLU 90 far 0 72 0 - 6.1-15.9 H GLU 85 - HB3 GLU 291 far 0 51 0 - 6.3-91.7 H TYR 101 - HB3 GLU 91 far 0 56 0 - 6.8-28.8 H TYR 101 - HB3 GLU 240 far 0 73 0 - 7.9-46.4 H GLU 91 - HB3 GLU 291 far 0 33 0 - 9.3-01.8 Violated in 0 structures by 0.00 A. Peak 2350 from c13no.peaks (8.21, 1.90, 30.54 ppm; 3.56 A): 1 out of 14 assignments used, quality = 0.79: H GLU 40 + HB2 GLU 40 OK 79 79 100 100 2.2-3.8 1533=98, 277/1.8=69, 1529/3.0=46, 271/3.0=37...(9) H GLU 93 - HB3 ARG 94 poor 14 50 45 61 3.7-5.9 300/3.9=42, 7.1=13, 295/6.9=12, 297/8.0=9 H ALA 92 - HB3 ARG 94 far 5 36 15 - 4.6-9.4 H GLU 91 - HB3 ARG 94 far 4 33 13 - 3.1-12.6 H GLU 40 - HB2 GLU 240 far 4 79 5 - 4.7-13.5 H TYR 101 - HB2 GLU 40 far 2 85 3 - 4.2-68.3 H GLU 85 - HB3 ARG 294 far 1 51 3 - 4.8-93.3 H TYR 101 - HB3 HIS 275 far 0 80 0 - 6.3-67.7 H GLU 85 - HB3 ARG 94 far 0 51 0 - 6.7-22.3 H TYR 101 - HB2 GLU 240 far 0 85 0 - 8.4-45.6 H TYR 101 - HB3 ARG 94 far 0 56 0 - 8.5-24.0 H TYR 101 - HB3 ARG 294 far 0 56 0 - 9.0-83.8 H GLU 85 - HB3 HIS 275 far 0 74 0 - 9.2-95.3 H GLU 93 - HB3 HIS 75 far 0 73 0 - 9.6-32.8 Violated in 3 structures by 0.03 A. Peak 2351 from c13no.peaks (4.27, 2.01, 30.54 ppm; 3.33 A): 1 out of 12 assignments used, quality = 0.56: * HA GLU 40 + HB3 GLU 40 OK 56 56 100 100 2.3-3.0 3.0=100 HA GLU 40 - HB3 GLU 240 far 1 56 3 - 3.2-11.3 HA LEU 82 - HB3 GLU 91 far 1 47 3 - 4.4-25.3 HA LEU 82 - HB3 GLU 290 far 0 67 0 - 5.7-94.1 HA LEU 82 - HB3 GLU 291 far 0 47 0 - 5.8-90.4 HA VAL 102 - HB3 GLU 240 far 0 68 0 - 6.7-42.5 HA HIS 69 - HB3 GLU 91 far 0 30 0 - 6.9-36.6 HA VAL 102 - HB3 GLU 40 far 0 68 0 - 7.6-72.4 HA LEU 82 - HB3 GLU 90 far 0 67 0 - 7.9-23.8 HA LEU 82 - HB3 GLU 240 far 0 62 0 - 8.0-89.5 HA PRO 43 - HB3 GLU 40 far 0 71 0 - 8.8-10.7 HA VAL 102 - HB3 GLU 90 far 0 72 0 - 8.8-35.3 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.50, 2.06, 30.54 ppm; 3.72 A): 0 out of 3 assignments used, quality = 0.00: H ASN 38 + HB3 GLU 293 far 0 75 0 - 7.2-65.3 H ASP 74 + HB3 GLU 93 far 0 75 0 - 8.4-35.2 H ASN 38 + HB3 GLU 91 far 0 48 0 - 8.8-61.4 Violated in 20 structures by 17.91 A. Peak 2353 from c13no.peaks (8.50, 1.98, 30.54 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: H PHE 60 + HB3 GLU 40 far 5 62 8 - 4.8-20.1 H ASN 38 + HB3 GLU 240 far 0 70 0 - 6.0-08.9 H ASN 38 + HB3 GLU 40 far 0 70 0 - 6.5-9.3 H PHE 60 + HB3 GLU 240 far 0 62 0 - 9.4-07.5 Violated in 20 structures by 3.67 A. Peak 2354 from c13no.peaks (8.50, 2.32, 32.37 ppm; 3.98 A): 1 out of 7 assignments used, quality = 0.71: * H ASN 38 + HB2 PRO 37 OK 71 71 100 100 1.8-4.7 4.1=95, 2348/2.3=92, 342/1.8=78, 340/3.0=30...(10) H ASN 38 - HB2 PRO 43 poor 20 53 38 - 4.1-16.0 H ASN 38 - HB2 PRO 243 far 1 53 3 - 4.1-07.3 H ASN 38 - HB2 PRO 237 far 0 71 0 - 5.8-11.8 H PHE 60 - HB2 PRO 37 far 0 62 0 - 6.2-24.6 H PHE 60 - HB2 PRO 43 far 0 46 0 - 7.5-20.2 H ASP 74 - HB2 PRO 37 far 0 72 0 - 9.8-41.4 Violated in 4 structures by 0.07 A. Peak 2355 from c13no.peaks (8.50, 1.99, 32.36 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.74: H ASN 38 + HB3 PRO 37 OK 74 74 100 100 1.8-4.3 4.1=100 H ASN 38 - HB3 PRO 237 far 2 74 3 - 4.9-10.5 H PHE 60 - HB3 PRO 37 far 2 64 3 - 5.4-24.7 H ASP 74 - HB3 PRO 37 far 0 74 0 - 9.2-41.0 Violated in 2 structures by 0.01 A. Peak 2356 from c13no.peaks (4.43, 2.32, 32.37 ppm; 2.56 A): 1 out of 12 assignments used, quality = 0.72: * HA PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-2.7 2.3=100 HA PRO 37 - HB2 PRO 43 poor 17 53 33 - 2.3-17.8 HA PRO 37 - HB2 PRO 243 far 3 53 5 - 1.9-07.6 HA PRO 37 - HB2 PRO 237 far 2 72 3 - 2.7-12.0 HB3 SER 100 - HB2 PRO 243 far 1 54 3 - 2.8-45.1 HA PHE 41 - HB2 PRO 37 far 1 51 3 - 3.5-14.0 HA PHE 41 - HB2 PRO 43 far 0 37 0 - 5.9-8.6 HB3 SER 100 - HB2 PRO 37 far 0 72 0 - 6.6-64.5 HA PHE 41 - HB2 PRO 243 far 0 37 0 - 7.6-00.7 HA SER 83 - HB2 PRO 37 far 0 40 0 - 8.0-43.0 HB3 SER 100 - HB2 PRO 43 far 0 54 0 - 8.0-63.4 HA PHE 41 - HB2 PRO 237 far 0 51 0 - 8.2-05.2 Violated in 4 structures by 0.03 A. Peak 2358 from c13no.peaks (4.29, 1.94, 27.02 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA PRO 43 - HG2 PRO 43 Peak 2360 from c13no.peaks (8.34, 1.94, 27.02 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 44 - HG2 PRO 43 Peak 2361 from c13no.peaks (3.64, 1.25, 42.81 ppm; 4.96 A): 2 out of 4 assignments used, quality = 0.82: * HA3 GLY 49 + HB3 LEU 45 OK 76 95 80 100 2.1-12.9 1.8/2096=86, 2097=85, 1998/3.1=76, 3.0/865=71...(12) HA3 GLY 49 + HB2 LEU 50 OK 25 40 65 95 4.7-6.6 5.6=69, ~1686=41, ~872=41, 6.7/431=35...(6) HA3 GLY 49 - HB3 LEU 245 lone 4 95 23 18 2.0-04.9 2097=4, 1.8/2096=4, 86/92=3, ~2000=3...(6) HA3 GLY 49 - HB2 LEU 250 far 0 40 0 - 6.9-03.0 Violated in 4 structures by 0.23 A. Peak 2362 from c13no.peaks (8.34, 1.52, 26.65 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: * H TYR 59 + HG2 ARG 58 OK 98 98 100 100 2.6-4.1 817=95, 1920/1.8=80, 811/3.8=74, 1525/3.0=70...(11) HE1 HIS 69 - HG2 ARG 58 poor 14 99 28 51 2.3-11.2 2010/2021=41, 1528/3.0=11, 1920/1.8=5 H SER 63 - HG2 ARG 258 far 0 95 0 - 6.8-06.2 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (4.55, 1.52, 26.65 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.70: * HA ARG 58 + HG2 ARG 58 OK 70 70 100 100 2.0-3.9 3.8=100 HA MET 98 - HG2 ARG 58 far 2 99 3 - 3.0-55.9 HA LEU 45 - HG2 ARG 258 far 0 100 0 - 6.1-00.8 HA LEU 45 - HG2 ARG 58 far 0 100 0 - 7.5-19.7 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (3.17, 1.52, 26.65 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.97: * HD3 ARG 58 + HG2 ARG 58 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 PRO 46 - HG2 ARG 258 far 2 62 3 - 4.8-01.5 HD3 PRO 46 - HG2 ARG 58 far 0 62 0 - 6.6-20.0 HD3 ARG 94 - HG2 ARG 58 far 0 64 0 - 7.2-49.1 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (2.95, 1.52, 26.65 ppm; 4.21 A): 1 out of 10 assignments used, quality = 0.99: * HD2 ARG 58 + HG2 ARG 58 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 CYS 53 - HG2 ARG 58 poor 15 67 23 - 3.6-7.6 HD2 ARG 52 - HG2 ARG 58 far 7 92 8 - 5.2-11.5 HB2 TYR 59 - HG2 ARG 58 far 5 100 5 - 5.0-7.8 HB3 ASP 62 - HG2 ARG 258 far 4 77 5 - 4.7-03.4 HB3 HIS 69 - HG2 ARG 58 far 0 100 0 - 5.9-10.8 HE3 LYS 67 - HG2 ARG 258 far 0 67 0 - 6.3-07.8 HD2 ARG 94 - HG2 ARG 58 far 0 92 0 - 7.0-47.5 HG SER 63 - HG2 ARG 258 far 0 91 0 - 8.4-09.1 HE3 LYS 67 - HG2 ARG 58 far 0 67 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (4.55, 1.36, 26.70 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.71: * HA ARG 58 + HG3 ARG 58 OK 71 71 100 100 2.1-4.0 3.8=100 HA MET 98 - HG3 ARG 58 far 2 100 3 - 4.6-54.9 HA LEU 45 - HG3 ARG 258 far 0 100 0 - 6.3-01.2 HA LEU 45 - HG3 ARG 58 far 0 100 0 - 6.6-19.0 HA TYR 101 - HG LEU 279 far 0 98 0 - 8.5-64.7 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (3.17, 1.36, 26.70 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.98: * HD3 ARG 58 + HG3 ARG 58 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 PRO 46 - HG3 ARG 258 far 2 63 3 - 4.5-01.9 HD3 PRO 46 - HG3 ARG 58 far 2 63 3 - 4.9-19.8 HD3 ARG 94 - HG3 ARG 58 far 0 65 0 - 6.7-48.7 HD3 ARG 94 - HG LEU 79 far 0 65 0 - 9.2-32.4 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (2.95, 1.36, 26.70 ppm; 4.13 A): 2 out of 23 assignments used, quality = 1.00: * HD2 ARG 58 + HG3 ARG 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TYR 59 + HG3 ARG 58 OK 23 100 25 93 4.9-7.6 ~1773=48, 4.0/1920=41, ~88=38, 1775/3.0=17...(11) HB2 CYS 53 - HG3 ARG 58 poor 14 68 20 - 3.6-7.7 HE3 LYS 76 - HG LEU 79 far 12 93 13 - 4.6-7.7 HB3 ASP 62 - HG3 ARG 258 far 4 78 5 - 3.7-03.8 HE3 LYS 67 - HG LEU 79 far 3 67 5 - 4.5-21.6 HG SER 63 - HG LEU 79 far 2 91 3 - 3.6-23.3 HB2 HIS 75 - HG LEU 79 far 2 91 3 - 5.2-8.1 HE3 LYS 67 - HG LEU 279 far 2 67 3 - 4.2-95.7 HB3 HIS 69 - HG3 ARG 58 far 0 100 0 - 5.8-10.7 HD2 ARG 94 - HG3 ARG 58 far 0 93 0 - 6.1-47.1 HD2 ARG 52 - HG3 ARG 58 far 0 93 0 - 6.4-11.5 HE3 LYS 67 - HG3 ARG 258 far 0 68 0 - 7.4-06.1 HD2 ARG 94 - HG LEU 79 far 0 93 0 - 7.6-33.3 HE3 LYS 76 - HG LEU 279 far 0 93 0 - 7.6-01.5 HG SER 63 - HG3 ARG 258 far 0 92 0 - 7.7-07.8 HB3 ASP 62 - HG LEU 79 far 0 77 0 - 7.9-21.9 HB2 HIS 75 - HG LEU 279 far 0 91 0 - 8.2-04.1 HE3 LYS 67 - HG3 ARG 58 far 0 68 0 - 9.1-17.8 HB3 HIS 69 - HG LEU 79 far 0 100 0 - 9.4-15.4 HB2 CYS 53 - HG LEU 79 far 0 67 0 - 9.5-18.7 HB3 HIS 69 - HG LEU 279 far 0 100 0 - 9.6-96.1 HG SER 63 - HG LEU 279 far 0 91 0 - 9.6-93.5 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (1.34, 1.52, 26.65 ppm; 3.04 A): 2 out of 9 assignments used, quality = 1.00: HB3 ARG 58 + HG2 ARG 58 OK 99 99 100 100 2.3-3.0 3.0=100 * HG3 ARG 58 + HG2 ARG 58 OK 77 77 100 100 1.8-1.8 1.8=100 HG13 ILE 61 - HG2 ARG 258 far 2 95 3 - 3.5-02.2 HG LEU 45 - HG2 ARG 58 far 0 67 0 - 6.3-19.5 HG2 ARG 94 - HG2 ARG 58 far 0 100 0 - 6.8-48.5 HB3 LEU 50 - HG2 ARG 58 far 0 77 0 - 8.3-14.2 HG LEU 45 - HG2 ARG 258 far 0 67 0 - 8.7-03.0 HG13 ILE 61 - HG2 ARG 58 far 0 95 0 - 9.3-15.3 HB3 LEU 50 - HG2 ARG 258 far 0 77 0 - 9.7-03.9 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (1.52, 1.52, 26.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 58 + HG2 ARG 58 OK 100 100 - 100 Peak 2371 from c13no.peaks (3.17, 3.17, 43.72 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: * HD3 ARG 58 + HD3 ARG 58 OK 96 96 - 100 HD3 ARG 94 + HD3 ARG 94 OK 35 35 - 100 Peak 2376 from c13no.peaks (8.22, 3.06, 39.28 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.92: * H TYR 101 + HB2 TYR 101 OK 92 92 100 100 2.7-3.7 82=97, 80/1.8=79, 86/4.4=35, 81/5.8=26 H GLU 40 - HB2 TYR 101 far 2 74 3 - 5.1-69.4 H TYR 101 - HB2 TYR 301 far 0 92 0 - 7.8-87.5 H GLU 40 - HB2 TYR 301 far 0 74 0 - 8.1-45.4 H GLU 93 - HB2 TYR 101 far 0 92 0 - 8.3-27.4 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (3.06, 3.06, 39.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HB2 TYR 101 + HB2 TYR 101 OK 93 93 - 100 Peak 2378 from c13no.peaks (7.20, 1.86, 31.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.76: H ARG 71 + HB3 ARG 71 OK 76 76 100 100 2.2-3.7 3.8=100 H ARG 71 - HB3 ARG 271 far 2 76 3 - 4.8-12.8 Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (1.86, 1.86, 31.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HB3 ARG 71 + HB3 ARG 71 OK 77 77 - 100 Peak 2380 from c13no.peaks (4.64, 3.15, 30.21 ppm; 3.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2381 from c13no.peaks (4.76, 3.15, 30.21 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 2382 from c13no.peaks (7.28, 2.95, 43.92 ppm; 4.76 A): 1 out of 11 assignments used, quality = 0.60: * H ARG 58 + HD2 ARG 58 OK 60 61 100 99 4.0-5.5 657/3.0=66, 3.0/1395=54, 4.7/2151=49, 6.0=49...(11) H ARG 58 - HD2 ARG 52 poor 16 72 23 - 3.5-8.0 H LEU 50 - HD2 ARG 52 poor 9 89 50 20 3.9-8.3 429/8.2=19 HZ PHE 41 - HD2 ARG 52 far 2 82 3 - 3.8-24.3 QE PHE 41 - HD2 ARG 52 far 2 76 3 - 2.7-21.1 HZ PHE 41 - HD2 ARG 58 far 2 70 3 - 4.7-19.1 QE PHE 41 - HD2 ARG 58 far 2 64 3 - 4.2-16.2 H LEU 50 - HD2 ARG 258 far 0 77 0 - 7.3-04.0 H LEU 50 - HD2 ARG 58 far 0 77 0 - 8.0-11.4 QE PHE 41 - HD2 ARG 252 far 0 76 0 - 8.1-74.0 HZ PHE 41 - HD2 ARG 252 far 0 82 0 - 10.0-94.1 Violated in 8 structures by 0.12 A. Peak 2383 from c13no.peaks (0.28, 3.81, 60.97 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: * QD1 LEU 66 + HA SER 63 OK 97 97 100 100 4.2-5.4 2.1/1967=89, 3.1/1965=83, 3.1/1966=74, 2.1/2708=67...(13) Violated in 12 structures by 0.19 A. Peak 2384 from c13no.peaks (3.05, 0.81, 23.15 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.76: * HB3 PHE 41 + QD2 LEU 50 OK 76 99 78 99 1.9-20.0 1611=66, 1610/2.1=55, 2.4/2507=51, ~125=41...(7) HB3 PHE 41 - QD2 LEU 250 poor 5 99 23 24 1.9-70.7 2.4/2507=7, 2107/2.1=6, ~2510=5, ~125=4...(6) HB2 TYR 101 - QD2 LEU 250 far 0 83 0 - 6.6-22.8 HB3 TYR 87 - QD2 LEU 250 far 0 99 0 - 7.4-45.9 HB3 TYR 87 - QD2 LEU 50 far 0 99 0 - 8.2-35.5 HB2 TYR 101 - QD2 LEU 50 far 0 83 0 - 9.6-53.5 Violated in 5 structures by 2.61 A. Peak 2385 from c13no.peaks (4.14, 0.81, 23.15 ppm; 2.93 A): 1 out of 10 assignments used, quality = 0.91: * HA LEU 50 + QD2 LEU 50 OK 91 95 100 96 1.9-3.5 319=74, 1266/2.1=45, 3.0/596=27, 428/437=22...(9) HA LEU 50 - QD2 LEU 250 far 5 95 5 - 2.3-70.9 HB THR 68 - QD2 LEU 50 far 0 95 0 - 6.0-15.2 HA GLU 93 - QD2 LEU 50 far 0 69 0 - 6.6-36.1 HA GLU 91 - QD2 LEU 50 far 0 99 0 - 8.6-35.4 HB THR 64 - QD2 LEU 50 far 0 95 0 - 8.6-12.6 HA LEU 54 - QD2 LEU 50 far 0 96 0 - 9.3-13.7 HA GLU 91 - QD2 LEU 250 far 0 99 0 - 9.5-40.8 HB THR 68 - QD2 LEU 250 far 0 95 0 - 9.8-64.8 HB THR 64 - QD2 LEU 250 far 0 95 0 - 9.8-67.7 Violated in 6 structures by 0.11 A. Peak 2386 from c13no.peaks (8.14, 0.80, 23.15 ppm; 4.35 A): 1 out of 15 assignments used, quality = 0.43: H ASP 42 + QD2 LEU 50 OK 43 79 58 94 3.8-17.9 507=51, 1578/2.1=46, 4.3/2384=45, 4.6/2507=36...(9) H ASP 42 - QD2 LEU 250 poor 18 79 23 - 1.8-71.3 H GLY 48 - QD2 LEU 50 poor 10 79 33 41 4.1-8.6 689/6.9=18, 7.6/596=17, 694/6.4=12 H GLY 48 - QD2 LEU 250 far 6 79 8 - 3.4-69.3 H SER 100 - QD2 LEU 250 far 2 99 3 - 4.5-26.2 H SER 100 - QD2 LEU 50 far 2 99 3 - 5.4-48.3 H MET 98 - QD2 LEU 50 far 2 90 3 - 4.8-42.9 H MET 98 - QD2 LEU 250 far 2 90 3 - 5.2-29.9 H GLY 97 - QD2 LEU 50 far 2 69 3 - 3.4-42.7 H ALA 95 - QD2 LEU 50 far 0 99 0 - 5.9-38.3 H GLY 97 - QD2 LEU 250 far 0 69 0 - 6.2-33.0 H TYR 87 - QD2 LEU 250 far 0 99 0 - 7.8-48.5 H THR 68 - QD2 LEU 50 far 0 92 0 - 7.8-14.1 H TYR 87 - QD2 LEU 50 far 0 99 0 - 9.6-34.4 H ALA 95 - QD2 LEU 250 far 0 99 0 - 9.9-38.6 Violated in 15 structures by 2.90 A. Peak 2387 from c13no.peaks (7.53, 1.88, 30.86 ppm; 4.05 A): 1 out of 11 assignments used, quality = 0.87: * H HIS 75 + HB3 HIS 75 OK 87 87 100 100 2.1-3.3 4.0=100 H HIS 75 - HB3 ARG 71 poor 16 81 20 - 2.1-8.9 H ARG 78 - HB3 HIS 75 far 5 92 5 - 5.3-6.4 H HIS 75 - HB3 HIS 275 far 0 87 0 - 5.7-06.4 HE21 GLN 81 - HB3 ARG 294 far 0 50 0 - 6.2-92.7 H ARG 78 - HB3 ARG 71 far 0 86 0 - 6.6-13.7 H HIS 75 - HB3 ARG 271 far 0 81 0 - 6.6-07.5 H LEU 45 - HB2 GLU 40 far 0 53 0 - 7.1-14.1 H ARG 78 - HB3 HIS 275 far 0 92 0 - 9.4-02.5 H LEU 45 - HB2 GLU 240 far 0 53 0 - 9.5-06.6 HE21 GLN 81 - HB3 HIS 275 far 0 89 0 - 9.6-00.6 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (7.65, 1.88, 30.86 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.88: * H LYS 76 + HB3 HIS 75 OK 88 88 100 100 2.3-4.2 4.7=83, 2028/1.8=81, 1280/519=63, 615/4.0=42...(12) H LYS 76 - HB3 ARG 71 far 8 82 10 - 4.5-10.3 H LYS 76 - HB3 HIS 275 far 2 88 3 - 5.4-04.7 HE21 GLN 89 - HB3 ARG 94 far 2 32 5 - 3.7-16.6 H LYS 76 - HB3 ARG 271 far 0 82 0 - 7.5-05.8 H LYS 76 - HB3 ARG 94 far 0 50 0 - 8.5-31.3 HE21 GLN 89 - HB3 ARG 71 far 0 57 0 - 9.3-37.5 HE21 GLN 89 - HB3 HIS 275 far 0 63 0 - 9.5-90.7 HE21 GLN 89 - HB3 HIS 75 far 0 63 0 - 9.9-31.7 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (4.12, 1.88, 30.86 ppm; 3.78 A): 1 out of 29 assignments used, quality = 0.86: HA HIS 75 + HB3 HIS 75 OK 86 86 100 100 2.2-3.0 3.0=100 HA HIS 75 - HB3 ARG 71 far 14 80 18 - 4.1-11.2 HA GLU 91 - HB3 ARG 94 far 7 38 18 - 3.3-11.4 HA ASP 62 - HB2 GLU 40 far 6 47 13 - 2.0-22.8 HB THR 68 - HB3 ARG 271 far 4 80 5 - 3.6-09.6 HB THR 68 - HB3 ARG 71 far 2 80 3 - 5.1-8.7 HA ALA 55 - HB3 ARG 294 far 0 44 0 - 5.7-82.2 HA ALA 55 - HB3 HIS 75 far 0 81 0 - 5.9-14.3 HB THR 68 - HB3 HIS 275 far 0 86 0 - 6.1-02.7 HA GLN 81 - HB3 ARG 294 far 0 31 0 - 6.2-91.8 HB THR 68 - HB3 HIS 75 far 0 86 0 - 6.7-12.4 HB THR 64 - HB3 ARG 294 far 0 48 0 - 7.0-73.8 HA ARG 78 - HB3 HIS 75 far 0 92 0 - 7.1-9.0 HA LEU 54 - HB3 HIS 75 far 0 85 0 - 7.3-16.5 HB THR 64 - HB2 GLU 40 far 0 75 0 - 7.6-26.1 HB THR 68 - HB3 ARG 94 far 0 48 0 - 7.6-41.7 HA HIS 75 - HB3 HIS 275 far 0 86 0 - 7.7-05.6 HA ASP 62 - HB2 GLU 240 far 0 47 0 - 7.8-06.5 HA GLN 81 - HB3 ARG 94 far 0 31 0 - 8.0-31.0 HA LEU 54 - HB3 ARG 294 far 0 47 0 - 8.1-79.5 HA HIS 75 - HB3 ARG 271 far 0 80 0 - 8.3-06.0 HA ARG 78 - HB3 ARG 71 far 0 86 0 - 8.4-16.2 HB THR 64 - HB3 ARG 94 far 0 48 0 - 8.9-47.5 HB THR 64 - HB3 HIS 275 far 0 86 0 - 9.0-00.4 HA LYS 80 - HB3 ARG 294 far 0 51 0 - 9.1-89.6 HA ARG 78 - HB3 HIS 275 far 0 92 0 - 9.1-02.0 HA ARG 78 - HB3 ARG 94 far 0 53 0 - 9.3-34.6 HA LYS 80 - HB3 ARG 94 far 0 51 0 - 9.6-28.7 HA ALA 55 - HB3 ARG 71 far 0 75 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (1.88, 1.88, 30.86 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: * HB3 HIS 75 + HB3 HIS 75 OK 90 90 - 100 HB2 GLU 40 + HB2 GLU 40 OK 70 70 - 100 HB3 ARG 71 + HB3 ARG 71 OK 69 69 - 100 HB3 ARG 94 + HB3 ARG 94 OK 44 44 - 100 Peak 2391 from c13no.peaks (7.12, 1.88, 30.86 ppm; 4.80 A): 1 out of 12 assignments used, quality = 0.88: HD2 HIS 75 + HB3 HIS 75 OK 88 88 100 100 2.7-4.0 4.0=100 HD2 HIS 75 - HB3 ARG 71 far 8 82 10 - 4.5-9.3 QD TYR 87 - HB3 ARG 94 far 6 50 13 - 2.5-15.9 HD2 HIS 75 - HB3 HIS 275 far 2 88 3 - 5.9-06.0 HD22 ASN 65 - HB2 GLU 40 far 1 57 3 - 5.6-22.4 HD2 HIS 75 - HB3 ARG 94 far 0 50 0 - 6.7-31.8 HD2 HIS 75 - HB3 ARG 271 far 0 82 0 - 6.8-07.9 QD TYR 87 - HB3 ARG 294 far 0 50 0 - 7.1-75.9 QD TYR 87 - HB3 HIS 275 far 0 89 0 - 8.6-71.8 QD TYR 87 - HB3 HIS 75 far 0 89 0 - 9.1-24.3 HD22 ASN 65 - HB3 HIS 275 far 0 67 0 - 9.9-97.9 QD TYR 87 - HB3 ARG 71 far 0 83 0 - 10.0-28.0 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (7.12, 3.15, 30.21 ppm; 4.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 2393 from c13no.peaks (4.64, 3.10, 30.54 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 2394 from c13no.peaks (7.08, 3.10, 30.54 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 2395 from c13no.peaks (7.50, 3.10, 30.54 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 2396 from c13no.peaks (8.23, 3.10, 30.54 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 2397 from c13no.peaks (8.71, 2.94, 31.51 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.97: * H CYS 53 + HB2 CYS 53 OK 97 97 100 100 2.1-2.8 4.0=100 H ARG 52 - HB2 CYS 53 far 7 68 10 - 5.4-6.9 HD21 ASN 65 - HB2 CYS 253 far 0 90 0 - 6.4-98.0 HD21 ASN 65 - HB2 CYS 53 far 0 90 0 - 7.4-12.9 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (8.71, 2.77, 31.51 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.99: * H CYS 53 + HB3 CYS 53 OK 99 99 100 100 2.4-3.7 4.0=100 H ARG 52 - HB3 CYS 53 poor 16 71 23 - 5.1-7.0 HD21 ASN 65 - HB3 CYS 53 far 0 93 0 - 7.0-12.9 HD21 ASN 65 - HB3 CYS 253 far 0 93 0 - 7.2-96.8 Violated in 0 structures by 0.00 A. Peak 2399 from c13no.peaks (8.38, 1.42, 19.55 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.61: * H ALA 55 + QB ALA 55 OK 61 61 100 100 2.0-2.2 2.9=100 HE1 HIS 69 - QB ALA 55 poor 12 33 35 - 2.2-10.9 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (3.65, 1.41, 19.55 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HD3 PRO 43 + QB ALA 39 poor 20 65 30 - 4.2-7.1 HA3 GLY 49 + QB ALA 239 far 2 87 3 - 5.2-75.7 HD3 PRO 43 + QB ALA 239 far 2 65 3 - 4.5-73.7 HA3 GLY 49 + QB ALA 39 far 0 87 0 - 6.7-19.0 Violated in 20 structures by 1.60 A. Peak 2401 from c13no.peaks (3.86, 1.41, 19.55 ppm; 4.21 A): 2 out of 13 assignments used, quality = 0.91: HD2 PRO 37 + QB ALA 39 OK 75 89 93 91 3.3-7.4 ~2050=46, 4.8/1753=37, 4.8/122=35, 4.8/1754=34...(6) HD3 PRO 37 + QB ALA 39 OK 63 89 78 91 4.6-8.0 ~2050=46, 4.8/1753=37, 4.8/122=35, 4.8/1754=34...(6) HD2 PRO 43 - QB ALA 39 far 7 71 10 - 3.6-8.2 HA LEU 79 - QB ALA 55 far 5 38 13 - 4.5-15.6 HD2 PRO 37 - QB ALA 239 far 4 89 5 - 4.6-76.5 HB2 SER 100 - QB ALA 39 far 4 82 5 - 3.2-53.7 HD3 PRO 37 - QB ALA 239 far 2 89 3 - 5.0-75.0 HD2 PRO 43 - QB ALA 239 far 2 71 3 - 5.6-74.1 HB2 SER 100 - QB ALA 55 far 1 37 3 - 5.2-43.8 HB3 SER 88 - QB ALA 255 far 0 30 0 - 6.7-57.2 HB2 SER 100 - QB ALA 255 far 0 37 0 - 7.3-34.7 HB2 SER 100 - QB ALA 239 far 0 82 0 - 7.6-22.7 HA THR 64 - QB ALA 39 far 0 86 0 - 8.1-25.1 Violated in 5 structures by 0.20 A. Peak 2402 from c13no.peaks (4.31, 1.41, 19.55 ppm; 2.81 A): 2 out of 13 assignments used, quality = 0.94: HA ALA 39 + QB ALA 39 OK 87 87 100 100 2.1-2.1 2.1=100 HA GLU 40 + QB ALA 39 OK 56 75 100 74 3.6-4.3 3.0/273=29, 3.6/938=20, 5.0=18, ~2315=17...(8) HA ALA 39 - QB ALA 239 far 2 87 3 - 4.1-78.7 HA GLU 40 - QB ALA 239 far 2 75 3 - 2.0-76.0 HA VAL 102 - QB ALA 39 far 1 59 3 - 2.3-58.4 HA VAL 102 - QB ALA 55 far 0 26 0 - 5.3-44.6 HA ALA 96 - QB ALA 55 far 0 43 0 - 6.0-34.1 HA ALA 96 - QB ALA 255 far 0 43 0 - 6.4-45.0 HA ALA 96 - QB ALA 239 far 0 88 0 - 7.5-32.1 HA VAL 102 - QB ALA 239 far 0 59 0 - 7.6-17.4 HA LEU 82 - QB ALA 55 far 0 30 0 - 7.9-20.7 HA LEU 82 - QB ALA 239 far 0 67 0 - 9.1-57.7 HA ALA 96 - QB ALA 39 far 0 88 0 - 9.5-50.5 Violated in 0 structures by 0.00 A. Peak 2403 from c13no.peaks (8.26, 1.41, 19.55 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 2404 from c13no.peaks (7.08, 3.04, 30.54 ppm; 4.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 2405 from c13no.peaks (2.98, 1.88, 30.86 ppm; 3.83 A): 2 out of 36 assignments used, quality = 0.94: * HB2 HIS 75 + HB3 HIS 75 OK 89 89 100 100 1.8-1.8 1.8=100 HD2 ARG 94 + HB3 ARG 94 OK 48 50 100 97 2.2-4.1 3.9=94, 3.0/684=18, 6.3/57=17, 1.8/455=11 HB2 HIS 75 - HB3 ARG 71 poor 19 83 23 - 1.9-8.4 HE3 LYS 76 - HB3 HIS 75 far 7 88 8 - 4.6-8.9 HB2 HIS 75 - HB3 HIS 275 far 2 89 3 - 4.9-06.8 HE3 LYS 76 - HB3 HIS 275 far 2 88 3 - 5.3-03.8 HD2 ARG 52 - HB2 GLU 40 far 2 77 3 - 3.9-25.7 HD2 ARG 52 - HB2 GLU 240 far 2 77 3 - 3.9-04.1 HD3 ARG 52 - HB2 GLU 40 far 0 49 0 - 5.4-27.2 HG SER 63 - HB2 GLU 40 far 0 78 0 - 5.5-28.4 HB2 HIS 75 - HB3 ARG 271 far 0 83 0 - 5.5-07.9 HB2 TYR 59 - HB2 GLU 40 far 0 59 0 - 5.5-19.7 HD3 ARG 52 - HB2 GLU 240 far 0 49 0 - 5.6-04.1 HD2 ARG 58 - HB2 GLU 40 far 0 45 0 - 5.6-20.5 HB3 HIS 69 - HB3 HIS 75 far 0 69 0 - 6.1-10.1 HE3 LYS 67 - HB3 HIS 275 far 0 92 0 - 6.2-00.8 HE3 LYS 67 - HB3 ARG 71 far 0 86 0 - 6.4-12.9 HB3 HIS 69 - HB3 ARG 71 far 0 63 0 - 6.5-8.3 HG SER 63 - HB3 ARG 294 far 0 50 0 - 6.7-72.8 HE3 LYS 76 - HB3 ARG 294 far 0 50 0 - 6.8-85.2 HE3 LYS 67 - HB3 HIS 75 far 0 92 0 - 6.8-13.2 HG SER 63 - HB3 HIS 75 far 0 89 0 - 7.0-17.7 HE3 LYS 76 - HB3 ARG 71 far 0 82 0 - 7.2-13.0 HE3 LYS 80 - HB3 ARG 94 far 0 49 0 - 7.4-25.5 HB3 HIS 69 - HB3 ARG 271 far 0 63 0 - 7.8-07.9 HD2 ARG 94 - HB3 ARG 71 far 0 82 0 - 8.2-38.4 HE3 LYS 76 - HB3 ARG 94 far 0 50 0 - 8.2-30.2 HE3 LYS 67 - HB3 ARG 294 far 0 53 0 - 8.6-75.2 HE3 LYS 67 - HB2 GLU 40 far 0 81 0 - 8.8-30.5 HG SER 63 - HB3 ARG 71 far 0 83 0 - 9.0-15.3 HD2 ARG 94 - HB3 HIS 75 far 0 88 0 - 9.1-36.7 HE3 LYS 80 - HB3 HIS 75 far 0 87 0 - 9.2-15.8 HB3 HIS 69 - HB3 HIS 275 far 0 69 0 - 9.4-01.0 HB2 TYR 59 - HB2 GLU 240 far 0 59 0 - 9.5-08.8 HD2 ARG 94 - HB2 GLU 40 far 0 77 0 - 9.8-56.0 HE3 LYS 67 - HB3 ARG 271 far 0 86 0 - 9.9-07.8 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (7.12, 1.50, 26.00 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.93: * HD2 HIS 75 + HG2 LYS 76 OK 93 94 100 100 2.4-4.5 217=91, 260/1.8=72, 1964/170=59, 615/612=46...(9) QD TYR 87 - HG2 LYS 76 far 5 94 5 - 3.7-21.1 HD2 HIS 75 - HG2 LYS 276 far 2 94 3 - 5.8-03.9 QD TYR 87 - HG2 LYS 276 far 0 94 0 - 8.4-73.1 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (7.12, 2.98, 30.85 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.92: * HD2 HIS 75 + HB2 HIS 75 OK 92 92 100 100 2.7-3.8 4.0=100 HD2 HIS 75 - HB2 HIS 275 far 0 92 0 - 6.8-05.6 QD TYR 87 - HB2 HIS 75 far 0 92 0 - 7.8-23.1 QD TYR 87 - HB2 HIS 275 far 0 92 0 - 8.8-71.5 HD22 ASN 65 - HB2 HIS 275 far 0 56 0 - 9.2-97.9 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.32, 4.20, 47.05 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.97: * H GLY 47 + HA3 GLY 47 OK 97 97 100 100 2.3-2.9 3.0=100 H GLY 47 - HA3 GLY 247 far 15 97 15 - 3.1-05.4 H LEU 54 - HA3 GLY 247 far 0 96 0 - 6.4-90.9 Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (4.34, 4.20, 47.05 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 65 + HA3 GLY 47 far 0 99 0 - 8.3-20.6 Violated in 20 structures by 8.05 A. Peak 2411 from c13no.peaks (4.19, 4.20, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 47 + HA3 GLY 47 OK 99 99 - 100 Peak 2412 from c13no.peaks (4.09, 4.20, 47.05 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.97: * HA2 GLY 47 + HA3 GLY 47 OK 97 97 100 100 1.8-1.8 1.8=100 HA2 GLY 47 - HA3 GLY 247 far 15 97 15 - 2.2-05.8 HA ASP 62 - HA3 GLY 47 far 2 99 3 - 2.2-16.4 HA ASP 62 - HA3 GLY 247 far 0 99 0 - 6.2-02.2 Violated in 0 structures by 0.00 A. Peak 2413 from c13no.peaks (3.95, 4.20, 47.05 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.49: * HA ILE 61 + HA3 GLY 47 OK 49 82 68 88 1.7-14.4 2555/1.8=72, 707/3.0=26, 694/3.6=20, ~2636=13...(7) HA ILE 61 - HA3 GLY 247 far 14 82 18 - 2.2-02.9 HA2 GLY 49 - HA3 GLY 47 far 8 84 10 - 5.1-7.6 HA2 GLY 49 - HA3 GLY 247 far 2 84 3 - 4.3-02.8 Violated in 11 structures by 2.32 A. Peak 2414 from c13no.peaks (4.15, 2.95, 27.30 ppm; 5.02 A): 1 out of 7 assignments used, quality = 0.77: HB THR 68 + HB3 HIS 69 OK 77 77 100 100 4.3-5.4 486/482=73, 2172/856=63, ~51=62, 3.0/1892=58...(9) HB THR 68 - HB3 HIS 269 far 14 77 18 - 4.2-06.3 HA ALA 55 - HB3 HIS 69 far 2 83 3 - 5.5-12.5 HA LEU 50 - HB3 HIS 69 far 0 89 0 - 6.7-14.5 HA LEU 54 - HB3 HIS 69 far 0 79 0 - 6.8-11.5 HB THR 64 - HB3 HIS 269 far 0 77 0 - 7.7-04.2 HB THR 64 - HB3 HIS 69 far 0 77 0 - 8.5-10.4 Violated in 14 structures by 0.13 A. Peak 2416 from c13no.peaks (7.54, 4.11, 59.95 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.95: * H ARG 78 + HA HIS 75 OK 80 96 100 83 3.5-4.3 768=43, 767/2570=34, 3.9/2572=20, 614/3.6=20...(10) H HIS 75 + HA HIS 75 OK 75 75 100 100 2.7-2.9 2.9=100 QE PHE 70 - HA HIS 75 far 8 80 10 - 4.7-9.6 H HIS 75 - HA HIS 275 far 0 75 0 - 7.1-06.1 HE21 GLN 81 - HA HIS 75 far 0 99 0 - 8.6-13.7 QE PHE 70 - HA HIS 275 far 0 80 0 - 8.7-77.7 H ARG 78 - HA HIS 275 far 0 96 0 - 9.9-04.4 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (7.61, 4.03, 59.35 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.94: * H LYS 80 + HA LYS 77 OK 87 96 100 90 3.1-4.1 547=56, 577/6.8=24, 549/6.8=22, 541/5.4=18...(14) H LYS 76 + HA LYS 77 OK 53 58 100 90 4.9-5.1 827/3.0=46, 6.5=31, 614/3.6=18, 7.8/2692=17...(13) H LYS 80 - HA LYS 277 far 0 96 0 - 8.2-03.7 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (7.97, 4.15, 58.05 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.88: H ALA 57 + HA LEU 54 OK 70 79 100 89 2.7-3.8 2.9/2653=46, 801/3.6=33, 2.9/2654=32, 476/3.9=27...(8) * H GLN 81 + HA GLN 81 OK 61 61 100 100 2.8-2.9 2.9=100 H GLN 81 - HA GLU 93 far 0 44 0 - 5.3-27.8 H GLN 81 - HA GLU 91 far 0 55 0 - 7.3-25.6 H ALA 57 - HA GLU 91 far 0 88 0 - 9.3-37.5 H LYS 67 - HA GLU 93 far 0 73 0 - 9.6-39.9 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (8.50, 4.19, 58.05 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: H GLU 90 + HA GLU 93 far 3 38 8 - 3.7-10.6 H ASN 38 + HA GLU 293 far 0 73 0 - 7.4-64.9 Violated in 20 structures by 3.75 A. Peak 2420 from c13no.peaks (8.55, 4.46, 58.38 ppm; 3.33 A): 0 out of 1 assignment used, quality = 0.00: H GLN 89 + HA SER 100 far 0 56 0 - 5.7-29.2 Violated in 20 structures by 18.72 A. Peak 2421 from c13no.peaks (8.17, 4.22, 57.41 ppm; 3.08 A): 1 out of 11 assignments used, quality = 0.44: H GLU 91 + HA GLN 89 OK 44 81 100 54 2.9-3.6 4.6/2340=20, 4.5/2504=13, 68/2.9=12, 6.9=9...(8) H ALA 92 - HA GLN 89 poor 14 78 50 36 2.5-7.7 2.9/2339=19, 50/8.7=8, 51/8.8=8, 207/3.6=4 H SER 88 - HA GLN 89 far 11 90 13 - 3.9-5.8 H SER 88 - HA GLN 289 far 5 90 5 - 3.7-00.7 H SER 88 - HA ARG 94 far 2 91 3 - 3.6-15.4 H GLY 97 - HA ARG 94 far 2 85 3 - 4.2-10.2 H GLU 91 - HA ARG 94 far 0 82 0 - 5.3-11.6 H ALA 92 - HA ARG 94 far 0 79 0 - 5.3-8.8 H ALA 92 - HA GLN 289 far 0 78 0 - 5.8-99.9 H GLU 91 - HA GLN 289 far 0 81 0 - 6.7-00.4 H GLU 40 - HA ARG 94 far 0 54 0 - 10.0-55.9 Violated in 17 structures by 0.30 A. Peak 2422 from c13no.peaks (7.97, 4.22, 57.41 ppm; 3.06 A): 0 out of 5 assignments used, quality = 0.00: H GLN 81 + HA GLN 89 far 0 49 0 - 6.9-22.6 H GLN 81 + HA ARG 94 far 0 49 0 - 8.7-30.8 H GLN 81 + HA GLN 289 far 0 49 0 - 9.1-91.6 H LYS 67 + HA GLN 89 far 0 84 0 - 9.4-34.8 H GLN 81 + HA ARG 294 far 0 49 0 - 9.6-88.0 Violated in 20 structures by 10.61 A. Peak 2424 from c13no.peaks (7.77, 4.15, 58.05 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.26: H VAL 84 + HA GLN 81 OK 26 90 45 63 3.1-8.0 4.6/670=21, 1498/5.3=17, 1498=14, 7.2/2528=13...(6) H VAL 84 - HA GLU 91 far 2 84 3 - 5.9-20.0 H VAL 84 - HA GLU 293 far 2 69 3 - 5.0-90.1 H VAL 84 - HA GLU 93 far 0 69 0 - 7.1-22.8 H VAL 84 - HA GLU 291 far 0 84 0 - 7.7-89.3 H VAL 84 - HA GLN 281 far 0 90 0 - 8.1-05.4 Violated in 14 structures by 1.52 A. Peak 2425 from c13no.peaks (8.34, 4.15, 58.05 ppm; 4.25 A): 0 out of 5 assignments used, quality = 0.00: HE1 HIS 69 + HA LEU 54 far 2 85 3 - 5.0-14.6 H TYR 59 + HA LEU 54 far 2 83 3 - 4.0-9.6 HE1 HIS 69 + HA GLU 93 far 0 79 0 - 6.6-39.6 H TYR 59 + HA GLU 91 far 0 92 0 - 8.7-39.2 HE1 HIS 69 + HA GLU 91 far 0 93 0 - 8.8-34.3 Violated in 19 structures by 3.74 A. Peak 2426 from c13no.peaks (4.13, 1.89, 29.57 ppm; 3.96 A): 2 out of 25 assignments used, quality = 0.98: HA ARG 78 + HB2 ARG 78 OK 96 96 100 100 2.4-3.0 3.0=100 HA HIS 75 + HB2 ARG 78 OK 58 72 90 89 3.4-6.0 2570/3.0=38, 2572=26, ~530=24, 1739/3.0=22...(11) HA GLU 91 - HB3 GLU 85 far 12 94 13 - 3.7-15.2 HA GLN 81 - HB3 GLU 85 far 7 90 8 - 4.1-14.2 HA ALA 55 - HB2 ARG 78 far 5 100 5 - 3.6-20.1 HA LYS 80 - HB2 ARG 278 far 2 99 3 - 4.3-03.6 HA GLU 91 - HB3 GLU 285 far 2 94 3 - 5.1-92.5 HA GLN 81 - HB3 GLU 285 far 2 90 3 - 4.2-02.0 HB THR 64 - HB3 GLU 85 far 0 96 0 - 6.3-33.0 HA LYS 80 - HB3 GLU 85 far 0 95 0 - 6.3-11.6 HB THR 68 - HB2 ARG 78 far 0 100 0 - 6.4-17.3 HA GLN 81 - HB2 ARG 78 far 0 94 0 - 6.5-8.6 HA LEU 54 - HB2 ARG 78 far 0 100 0 - 7.2-22.1 HA LYS 80 - HB2 ARG 78 far 0 99 0 - 7.2-7.6 HA ARG 78 - HB3 GLU 85 far 0 92 0 - 7.2-17.5 HA ARG 78 - HB3 GLU 285 far 0 92 0 - 7.7-00.4 HA ARG 78 - HB2 ARG 278 far 0 96 0 - 8.5-06.1 HA GLN 81 - HB2 ARG 278 far 0 94 0 - 8.6-03.8 HB THR 68 - HB2 ARG 278 far 0 100 0 - 8.6-96.2 HA LYS 80 - HB3 GLU 285 far 0 95 0 - 8.9-98.2 HA HIS 75 - HB3 GLU 285 far 0 67 0 - 9.3-95.9 HB THR 64 - HB2 ARG 278 far 0 100 0 - 9.6-94.0 HA GLU 91 - HB2 ARG 78 far 0 98 0 - 9.6-28.1 HA HIS 75 - HB2 ARG 278 far 0 72 0 - 9.7-06.6 HB THR 64 - HB2 ARG 78 far 0 100 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (7.97, 4.13, 57.73 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.26: H GLN 81 + HA GLN 81 OK 26 26 100 100 2.8-2.9 2.9=100 H GLN 81 - HA ARG 78 poor 12 28 100 43 3.0-4.2 4.6/541=15, 3.9/2589=11, 509=8, 2210/586=5...(8) H GLN 81 - HA GLU 91 far 0 36 0 - 7.3-25.6 H GLN 81 - HA ARG 278 far 0 28 0 - 8.7-07.6 H ALA 57 - HA GLU 91 far 0 61 0 - 9.3-37.5 H ALA 57 - HA ARG 78 far 0 50 0 - 9.6-21.3 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (4.13, 4.14, 57.73 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: HA GLU 91 + HA GLU 91 OK 68 68 - 100 HA GLN 81 + HA GLN 81 OK 49 49 - 100 * HA ARG 78 + HA ARG 78 OK 49 49 - 100 Peak 2429 from c13no.peaks (8.20, 2.05, 30.13 ppm; 2.96 A): 3 out of 26 assignments used, quality = 0.82: H GLU 93 + HB3 GLU 93 OK 48 54 100 89 2.5-4.0 295=64, 3.0/238=25, 4.6/173=21, 1841/3.0=17...(9) H ALA 92 + HB3 GLU 91 OK 44 59 100 75 1.9-4.1 51=47, 50/3.0=34, 49/6.0=12, 2.9/683=11...(6) * H GLU 91 + HB3 GLU 91 OK 39 56 100 70 2.6-4.0 3.8=47, 3.0/238=23, 4.6/51=16, 207/7.1=5...(6) H GLU 91 - HB3 GLU 90 poor 16 35 98 45 3.2-4.2 4.5=28, 207/4.0=18, 939/6.7=5, 68/7.4=2 H GLU 93 - HB3 GLU 91 poor 11 43 25 - 2.3-6.9 H ALA 92 - HB3 GLU 93 far 4 73 5 - 3.4-6.5 H ALA 92 - HB3 GLU 90 far 3 37 8 - 2.7-7.6 H SER 88 - HB3 GLU 90 far 1 21 5 - 4.2-8.8 H SER 88 - HB3 GLU 91 far 1 34 3 - 2.7-11.7 H GLU 85 - HB3 GLU 290 far 1 27 3 - 2.8-95.3 H GLU 93 - HB3 GLU 90 far 1 26 3 - 4.1-9.9 H GLU 91 - HB3 GLU 93 far 0 70 0 - 4.5-9.1 H SER 88 - HB3 GLU 290 far 0 21 0 - 4.7-03.7 H TYR 101 - HB3 GLU 90 far 0 35 0 - 4.8-31.3 H GLU 85 - HB3 GLU 293 far 0 56 0 - 5.4-92.8 H GLU 85 - HB3 GLU 91 far 0 44 0 - 5.9-18.7 H SER 88 - HB3 GLU 291 far 0 34 0 - 6.0-00.4 H SER 88 - HB3 GLU 93 far 0 44 0 - 6.0-14.5 H GLU 85 - HB3 GLU 90 far 0 27 0 - 6.1-15.9 H GLU 85 - HB3 GLU 291 far 0 44 0 - 6.3-91.7 H TYR 101 - HB3 GLU 91 far 0 56 0 - 6.8-28.8 H GLU 85 - HB3 GLU 93 far 0 56 0 - 7.1-21.2 H TYR 101 - HB3 GLU 93 far 0 70 0 - 8.0-26.7 H TYR 101 - HB3 GLU 293 far 0 70 0 - 8.4-82.2 H GLU 91 - HB3 GLU 291 far 0 56 0 - 9.3-01.8 H SER 88 - HB3 GLU 293 far 0 44 0 - 9.7-98.5 Violated in 1 structures by 0.00 A. Peak 2430 from c13no.peaks (3.66, 2.11, 29.31 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 2431 from c13no.peaks (4.63, 2.11, 29.31 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 44 + HB3 GLN 289 far 0 83 0 - 5.8-73.2 Violated in 20 structures by 112.46 A. Peak 2432 from c13no.peaks (4.22, 2.11, 29.31 ppm; 3.53 A): 1 out of 10 assignments used, quality = 0.75: * HA GLN 89 + HB3 GLN 89 OK 75 75 100 100 2.4-3.0 3.0=100 HA ALA 92 - HB3 GLN 89 far 8 67 13 - 3.8-9.0 HA ALA 95 - HB3 GLN 89 far 2 78 3 - 3.1-13.6 HA ARG 94 - HB3 GLN 89 far 0 84 0 - 5.0-15.1 HA VAL 84 - HB3 GLN 89 far 0 63 0 - 6.2-16.2 HA GLN 89 - HB3 GLN 289 far 0 75 0 - 7.1-04.0 HA CYS 56 - HB3 GLN 289 far 0 65 0 - 7.8-89.1 HA HIS 69 - HB3 GLN 89 far 0 48 0 - 8.5-34.0 HA ALA 92 - HB3 GLN 289 far 0 67 0 - 8.6-01.6 HA VAL 84 - HB3 GLN 289 far 0 63 0 - 8.6-93.5 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (8.22, 4.19, 54.17 ppm; 3.26 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H GLU 93 - HA ALA 92 Peak 2434 from c13no.peaks (2.60, 3.87, 51.01 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.76: HB2 ASP 42 + HD2 PRO 43 OK 76 76 100 99 3.4-4.7 3.0/2436=82, 4.8=60, ~2437=46, 497/4.8=43...(9) HB3 ASP 36 - HD2 PRO 43 far 12 78 15 - 4.0-11.9 HB3 ASP 36 - HD2 PRO 243 far 0 78 0 - 7.8-11.1 HB2 ASP 42 - HD2 PRO 243 far 0 76 0 - 9.0-05.3 Violated in 10 structures by 0.23 A. Peak 2436 from c13no.peaks (4.87, 3.87, 51.01 ppm; 2.87 A): 1 out of 6 assignments used, quality = 0.66: * HA ASP 42 + HD2 PRO 43 OK 66 75 100 88 1.9-2.5 2437/1.8=55, 3.8=44, 3.0/2434=28, 4.8/1307=19...(7) HA ASP 36 - HD2 PRO 43 far 2 72 3 - 3.5-13.6 HA HIS 51 - HD2 PRO 43 far 0 66 0 - 7.4-22.0 HA ASP 36 - HD2 PRO 243 far 0 72 0 - 7.9-12.8 HA ASP 42 - HD2 PRO 243 far 0 75 0 - 8.4-07.2 HA HIS 51 - HD2 PRO 243 far 0 66 0 - 8.8-97.3 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (4.87, 3.67, 50.97 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.92: * HA ASP 42 + HD3 PRO 43 OK 92 94 100 98 1.9-3.4 2436/1.8=80, 3.8=65, 4.8/406=27, ~2434=24...(10) HA ASP 36 - HD3 PRO 43 far 11 91 13 - 3.9-14.3 HA ASP 36 - HD3 PRO 243 far 0 91 0 - 7.9-12.3 HA ASP 42 - HD3 PRO 243 far 0 94 0 - 8.4-06.8 HA HIS 51 - HD3 PRO 43 far 0 86 0 - 8.6-22.0 HA HIS 51 - HD3 PRO 243 far 0 86 0 - 9.2-96.9 Violated in 2 structures by 0.02 A. Peak 2438 from c13no.peaks (3.72, 3.72, 50.92 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 2439 from c13no.peaks (3.86, 3.86, 50.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HD2 PRO 43 + HD2 PRO 43 OK 68 68 - 100 Reference assignment not found: HD3 PRO 37 - HD3 PRO 37 Peak 2440 from c13no.peaks (4.43, 1.99, 32.36 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.73: * HA PRO 37 + HB3 PRO 37 OK 73 73 100 100 2.3-2.7 2.3=100 HA PRO 37 - HB3 PRO 237 far 2 73 3 - 3.0-10.8 HA PHE 41 - HB3 PRO 37 far 1 58 3 - 3.3-12.7 HB3 SER 100 - HB3 PRO 37 far 0 74 0 - 6.1-63.6 HA PHE 41 - HB3 PRO 237 far 0 58 0 - 7.8-03.9 Violated in 0 structures by 0.00 A. Peak 2441 from c13no.peaks (4.29, 2.03, 32.50 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.78: * HA PRO 43 + HB3 PRO 43 OK 78 78 100 100 2.3-2.7 2.3=100 HA PRO 43 - HB3 PRO 243 far 2 78 3 - 2.4-04.6 HA ALA 39 - HB3 PRO 43 far 0 91 0 - 6.3-12.7 HA ALA 39 - HB3 PRO 243 far 0 91 0 - 6.3-03.6 HA GLU 40 - HB3 PRO 43 far 0 100 0 - 7.9-11.7 HA ALA 96 - HB3 PRO 243 far 0 86 0 - 9.7-57.5 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (8.34, 2.34, 32.50 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: H TYR 59 + HB2 PRO 43 far 0 94 0 - 8.0-21.1 H SER 63 + HB2 PRO 43 far 0 90 0 - 9.5-22.2 Reference assignment not found: H ASP 44 - HB2 PRO 43 Violated in 20 structures by 8.38 A. Peak 2443 from c13no.peaks (8.46, 1.89, 32.48 ppm; 3.77 A): 0 out of 7 assignments used, quality = 0.00: H ASP 36 + HB2 LYS 80 far 0 57 0 - 6.7-46.5 H GLU 90 + HB3 LYS 76 far 0 96 0 - 7.3-24.7 H GLY 99 + HB3 LYS 73 far 0 77 0 - 7.8-43.2 H GLU 90 + HB2 LYS 80 far 0 60 0 - 8.2-25.0 H ASP 36 + HB3 LYS 80 far 0 57 0 - 8.3-47.9 H GLU 90 + HB3 LYS 80 far 0 60 0 - 9.2-25.3 H ASP 36 + HB3 LYS 76 far 0 94 0 - 9.4-41.4 Violated in 20 structures by 9.29 A. Peak 2444 from c13no.peaks (8.46, 2.28, 32.48 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (3.66, 2.34, 32.46 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.86: * HD3 PRO 43 + HB2 PRO 43 OK 86 86 100 100 3.0-3.0 3.0=100 HA3 GLY 49 - HB2 PRO 43 far 2 90 3 - 4.2-18.5 HD3 PRO 43 - HB2 PRO 243 far 2 86 3 - 4.2-05.3 HA3 GLY 49 - HB2 PRO 243 far 0 90 0 - 7.0-00.9 Violated in 2 structures by 0.03 A. Peak 2446 from c13no.peaks (3.66, 2.03, 32.50 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.91: * HD3 PRO 43 + HB3 PRO 43 OK 91 91 100 100 3.9-3.9 3.0=100 HA3 GLY 49 - HB3 PRO 43 far 5 95 5 - 4.8-18.2 HD3 PRO 43 - HB3 PRO 243 far 2 91 3 - 5.0-04.7 HA3 GLY 49 - HB3 PRO 243 far 0 95 0 - 7.5-00.3 Violated in 1 structures by 0.00 A. Peak 2447 from c13no.peaks (2.34, 2.03, 32.50 ppm; 2.69 A): 2 out of 4 assignments used, quality = 0.97: * HB2 PRO 43 + HB3 PRO 43 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 PRO 37 + HB3 PRO 43 OK 20 82 33 76 2.9-18.0 763/2.3=36, 630/3.0=24, ~760=19, ~2052=13...(8) HB2 PRO 43 - HB3 PRO 243 far 2 97 3 - 4.0-06.2 HB2 PRO 37 - HB3 PRO 243 far 2 82 3 - 3.1-08.6 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (2.03, 2.03, 32.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 Peak 2450 from c13no.peaks (2.32, 4.43, 63.54 ppm; 2.72 A): 1 out of 5 assignments used, quality = 0.71: * HB2 PRO 37 + HA PRO 37 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 PRO 43 - HA PRO 37 poor 13 34 38 - 2.3-17.8 HB2 PRO 43 - HA PRO 237 far 3 34 8 - 1.9-07.6 HB2 PRO 37 - HA PRO 237 far 2 71 3 - 2.7-12.0 HG2 GLU 93 - HA PRO 237 far 0 58 0 - 9.6-64.3 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (1.99, 4.43, 63.54 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.70: * HB3 PRO 37 + HA PRO 37 OK 70 70 100 100 2.3-2.7 2.3=100 HB3 PRO 37 - HA PRO 237 far 2 70 3 - 3.0-10.8 HB3 GLU 40 - HA PRO 37 far 0 68 0 - 5.5-11.6 HB ILE 61 - HA PRO 37 far 0 70 0 - 6.0-20.4 HG3 PRO 46 - HA PRO 237 far 0 45 0 - 7.9-04.0 HB3 GLU 40 - HA PRO 237 far 0 68 0 - 9.2-05.7 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 3 out of 13 assignments used, quality = 0.98: HB3 HIS 75 + HB3 PHE 70 OK 82 96 90 94 2.9-6.5 4.0/201=65, 1.8/1506=60, ~2619=31, 2620/3.0=24 HB3 LYS 67 + HB3 PHE 70 OK 74 91 93 88 3.9-6.0 3.0/2189=51, ~1979=40, 492/491=24, ~170=24...(8) HB3 ARG 71 + HB3 PHE 70 OK 58 83 78 91 4.1-6.2 3.8/643=60, 6.9/1511=26, 2620/3.0=25, 7.1=25...(11) HB3 LYS 76 - HB3 PHE 70 poor 19 83 23 - 3.8-11.6 HB3 LEU 66 - HB3 PHE 70 far 15 86 18 - 4.4-8.1 HB3 HIS 75 - HB3 PHE 270 far 2 96 3 - 4.5-03.4 HB2 ARG 78 - HB3 PHE 70 far 0 95 0 - 6.3-12.7 HB3 LYS 76 - HB3 PHE 270 far 0 83 0 - 6.6-98.8 HB3 LYS 73 - HB3 PHE 70 far 0 56 0 - 7.7-11.7 HB3 ARG 71 - HB3 PHE 270 far 0 83 0 - 7.8-10.3 HB3 LEU 54 - HB3 PHE 70 far 0 69 0 - 8.7-12.4 HB3 LYS 77 - HB3 PHE 70 far 0 64 0 - 8.8-12.8 HB2 ARG 78 - HB3 PHE 270 far 0 95 0 - 8.8-00.3 Violated in 2 structures by 0.03 A. Peak 2454 from c13no.peaks (6.18, 3.81, 57.10 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.62: HD2 HIS 69 + HA PHE 70 OK 62 63 100 99 2.6-4.4 1524/3.0=71, 173/1512=68, 296=49, 5.6/1514=44...(7) Violated in 1 structures by 0.04 A. Peak 2455 from c13no.peaks (7.15, 3.81, 57.10 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HD22 ASN 65 + HA PHE 270 far 0 72 0 - 9.6-99.8 Violated in 20 structures by 100.11 A. Peak 2456 from c13no.peaks (7.12, 3.81, 57.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.40: * HD2 HIS 75 + HA PHE 70 OK 40 74 55 97 2.9-6.9 201/3.0=74, 261=60, 287/3.7=57, 202/1505=26 HD2 HIS 75 - HA PHE 270 far 0 74 0 - 7.0-04.1 QD TYR 87 - HA PHE 270 far 0 75 0 - 8.9-68.5 QD TYR 87 - HA PHE 70 far 0 75 0 - 9.6-26.2 HD22 ASN 65 - HA PHE 270 far 0 47 0 - 9.6-99.8 Violated in 18 structures by 1.55 A. Peak 2457 from c13no.peaks (2.97, 1.68, 26.01 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.98: * HE3 LYS 76 + HG3 LYS 76 OK 96 96 100 100 2.0-3.8 3.9=100 HB2 HIS 75 + HG3 LYS 76 OK 46 96 58 84 2.7-7.5 2028/1922=39, 202/260=34, 2645/4.1=18, 517/528=17...(9) HE3 LYS 67 - HG3 LYS 76 far 13 89 15 - 3.1-18.4 HE3 LYS 80 - HG3 LYS 76 far 10 77 13 - 3.8-13.1 HD2 ARG 94 - HG3 LYS 76 far 0 96 0 - 5.7-31.0 HB2 HIS 75 - HG3 LYS 276 far 0 96 0 - 6.0-02.2 HG SER 63 - HG3 LYS 76 far 0 96 0 - 6.8-20.7 HE3 LYS 67 - HG3 LYS 276 far 0 89 0 - 7.3-97.0 HB3 HIS 69 - HG3 LYS 76 far 0 89 0 - 7.7-13.0 HB3 HIS 69 - HG3 LYS 276 far 0 89 0 - 9.8-97.2 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (7.60, 4.25, 60.09 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.91: * H HIS 69 + HA HIS 69 OK 91 91 100 100 2.8-2.9 2.9=100 H HIS 69 - HA HIS 269 far 7 91 8 - 4.9-07.1 H LYS 80 - HA HIS 269 far 0 100 0 - 9.9-95.5 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (7.85, 4.22, 66.13 ppm; 4.40 A): 2 out of 9 assignments used, quality = 0.80: * H SER 72 + HB3 SER 72 OK 56 56 100 100 2.4-3.7 4.1=100 H SER 72 + HB2 SER 72 OK 55 55 100 100 2.1-4.0 4.1=100 H SER 72 - HB2 SER 272 far 1 55 3 - 5.1-12.2 H SER 72 - HB3 SER 272 far 0 56 0 - 6.1-11.6 H VAL 102 - HB3 SER 272 far 0 43 0 - 7.0-68.8 H VAL 102 - HB2 SER 272 far 0 43 0 - 7.9-68.0 H LEU 79 - HB3 SER 72 far 0 70 0 - 8.5-11.5 H VAL 102 - HB2 SER 72 far 0 43 0 - 8.9-52.9 H LEU 79 - HB2 SER 72 far 0 69 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2460 from c13no.peaks (4.22, 4.22, 66.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + HB3 SER 72 OK 100 100 - 100 HB2 SER 72 + HB2 SER 72 OK 97 97 - 100 Peak 2462 from c13no.peaks (4.14, 1.31, 42.51 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.96: * HA LEU 50 + HB3 LEU 50 OK 96 96 100 100 2.4-3.0 3.0=100 HA LEU 50 - HB3 LEU 250 far 2 96 3 - 4.4-05.5 HB THR 68 - HB3 LEU 50 far 0 96 0 - 7.3-16.3 HA GLU 93 - HB3 LEU 50 far 0 70 0 - 8.3-41.0 HB THR 64 - HB3 LEU 50 far 0 96 0 - 8.6-12.4 HA LEU 54 - HB3 LEU 50 far 0 96 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (8.80, 1.31, 42.51 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.99: * H HIS 51 + HB3 LEU 50 OK 99 99 100 100 1.8-4.4 4.4=100 H ILE 61 - HB3 LEU 50 poor 13 100 38 36 4.1-10.6 3.0/1150=12, ~10=9, 462/3.1=6, 4.6/883=5...(7) H HIS 51 - HB3 LEU 250 far 2 99 3 - 3.8-03.9 H ILE 61 - HB3 LEU 250 far 2 100 3 - 5.6-05.4 H ASN 65 - HB3 LEU 50 far 0 79 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.59, 1.31, 42.51 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 50 + HB3 LEU 50 OK 99 99 100 100 2.2-2.9 2.9=100 HG LEU 50 - HB3 LEU 250 far 2 99 3 - 5.1-04.1 HB2 ARG 52 - HB3 LEU 50 far 2 81 3 - 5.2-8.7 HB2 ARG 52 - HB3 LEU 250 far 0 81 0 - 9.5-01.9 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.24, 1.31, 42.51 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.92: * HB2 LEU 50 + HB3 LEU 50 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 LEU 50 - HB3 LEU 250 far 5 92 5 - 2.9-04.7 HG2 ARG 52 - HB3 LEU 50 far 0 59 0 - 5.3-10.2 HB3 LEU 45 - HB3 LEU 250 far 0 96 0 - 6.4-03.6 HB3 LEU 45 - HB3 LEU 50 far 0 96 0 - 6.5-15.6 QG2 THR 68 - HB3 LEU 50 far 0 86 0 - 6.6-14.5 QG2 THR 68 - HB3 LEU 250 far 0 86 0 - 8.9-65.7 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.14, 1.22, 42.51 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.95: * HA LEU 50 + HB2 LEU 50 OK 95 95 100 100 2.3-3.0 3.0=100 HA LEU 50 - HB2 LEU 250 far 5 95 5 - 3.3-05.5 HB THR 68 - HB2 LEU 50 far 0 95 0 - 5.9-15.7 HA GLU 93 - HB2 LEU 50 far 0 69 0 - 8.6-40.9 HB THR 64 - HB2 LEU 50 far 0 95 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (1.23, 1.22, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 50 + HB2 LEU 50 OK 99 99 - 100 Peak 2468 from c13no.peaks (1.31, 1.31, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 50 + HB3 LEU 50 OK 99 99 - 100 Peak 2469 from c13no.peaks (0.95, 1.31, 42.51 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.87: * QD1 LEU 50 + HB3 LEU 50 OK 87 87 100 100 1.9-3.1 3.1=100 QD1 ILE 61 - HB3 LEU 50 far 7 95 8 - 3.7-10.1 QD1 LEU 50 - HB3 LEU 250 far 4 87 5 - 3.6-69.4 QD1 ILE 61 - HB3 LEU 250 far 0 95 0 - 5.1-68.6 HG LEU 66 - HB3 LEU 50 far 0 89 0 - 5.7-9.4 HB2 ARG 58 - HB3 LEU 50 far 0 95 0 - 6.7-13.7 HG LEU 66 - HB3 LEU 250 far 0 89 0 - 7.7-98.7 Violated in 0 structures by 0.00 A. Peak 2470 from c13no.peaks (0.81, 1.31, 42.51 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 50 + HB3 LEU 50 OK 99 99 100 100 2.1-3.2 3.1=100 QD2 LEU 50 - HB3 LEU 250 far 7 99 8 - 3.0-70.9 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (0.95, 1.22, 42.51 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.87: * QD1 LEU 50 + HB2 LEU 50 OK 87 87 100 100 1.9-3.2 3.1=100 QD1 LEU 50 - HB2 LEU 250 far 7 87 8 - 2.6-68.7 QD1 ILE 61 - HB2 LEU 50 far 2 94 3 - 3.1-11.3 QD1 ILE 61 - HB2 LEU 250 far 2 94 3 - 4.4-68.0 HG LEU 66 - HB2 LEU 50 far 0 89 0 - 6.3-9.5 HB2 ARG 58 - HB2 LEU 50 far 0 94 0 - 8.0-14.6 HG LEU 66 - HB2 LEU 250 far 0 89 0 - 8.5-99.9 QG2 VAL 84 - HB2 LEU 50 far 0 99 0 - 9.0-27.8 Violated in 0 structures by 0.00 A. Peak 2472 from c13no.peaks (0.81, 1.22, 42.51 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: * QD2 LEU 50 + HB2 LEU 50 OK 96 96 100 100 2.0-3.1 3.1=100 QD2 LEU 50 - HB2 LEU 250 far 7 96 8 - 1.9-70.2 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (2.32, 2.32, 36.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 HG2 GLU 93 + HG2 GLU 93 OK 60 60 - 100 Peak 2474 from c13no.peaks (8.24, 2.32, 36.38 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.95: H GLU 85 + HG3 GLU 85 OK 86 92 100 94 1.9-4.1 903=66, 900/3.0=50, 904/3.0=45, 899/7.0=12...(7) H GLU 93 + HG2 GLU 93 OK 60 65 100 93 1.9-4.9 295/3.0=53, 3.0/234=52, 5.0=35, 181/5.2=26...(8) H GLU 93 - HG3 GLU 85 far 2 93 3 - 2.6-17.9 H GLU 93 - HG3 GLU 285 far 2 93 3 - 4.8-93.0 H TYR 101 - HG2 GLU 93 far 0 50 0 - 6.8-28.0 H GLU 85 - HG2 GLU 93 far 0 63 0 - 7.5-20.3 H GLU 85 - HG2 GLU 293 far 0 63 0 - 7.8-94.5 Violated in 1 structures by 0.00 A. Peak 2475 from c13no.peaks (6.75, 0.97, 36.36 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.54: * QE PHE 60 + HB2 ARG 58 OK 54 55 98 100 2.5-4.3 1523/1.8=80, 2.2/1530=65, 277=63, 663/4.0=58...(16) Violated in 1 structures by 0.10 A. Peak 2476 from c13no.peaks (5.89, 1.34, 36.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.74: * HZ PHE 60 + HB3 ARG 58 OK 74 74 100 100 1.9-4.9 2.2/1523=85, ~277=79, 1530/1.8=78, 278=74...(9) Violated in 1 structures by 0.07 A. Peak 2477 from c13no.peaks (7.58, 3.80, 66.53 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.94: * H HIS 69 + HA THR 68 OK 94 94 100 100 3.4-3.5 3.6=100 QE PHE 70 - HA THR 68 far 2 93 3 - 5.9-8.0 H HIS 69 - HA THR 268 far 0 94 0 - 6.2-09.9 H LYS 80 - HA THR 68 far 0 68 0 - 8.6-18.3 QE PHE 70 - HA THR 268 far 0 93 0 - 8.9-83.1 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (7.20, 3.80, 66.53 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.96: * H ARG 71 + HA THR 68 OK 96 96 100 100 3.1-4.3 645/3.6=61, 647/1888=52, 3.8/1887=51, 1603/1886=48...(14) H ARG 71 - HA THR 268 far 0 96 0 - 6.1-09.6 Violated in 0 structures by 0.00 A. Peak 2479 from c13no.peaks (2.65, 1.52, 26.65 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.96: * HB2 CYS 56 + HG2 ARG 58 OK 96 96 100 100 3.1-4.5 2018=85, 1.8/2021=80, 2020/3.0=67, 1521/3.0=64...(9) HG3 MET 98 - HG2 ARG 58 far 2 99 3 - 6.1-57.3 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (2.96, 0.94, 26.69 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.83: HB3 HIS 69 + HG LEU 66 OK 83 99 93 91 4.3-6.4 2176/3.7=69, ~1898=31, 7.1/172=26, 1942/157=21...(7) HB2 TYR 59 - HG LEU 66 far 15 99 15 - 5.5-9.7 HD2 ARG 52 - HG LEU 66 far 7 99 8 - 5.5-8.7 HG SER 63 - HG LEU 66 far 5 99 5 - 5.4-8.5 HE3 LYS 67 - HG LEU 66 far 2 88 3 - 5.7-9.5 HD2 ARG 58 - HG LEU 66 far 0 93 0 - 7.0-9.7 HB2 HIS 75 - HG LEU 66 far 0 99 0 - 8.5-12.9 HE3 LYS 76 - HG LEU 66 far 0 99 0 - 8.8-18.4 Violated in 20 structures by 0.93 A. Peak 2482 from c13no.peaks (3.30, 0.94, 26.65 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.93: * HB2 HIS 51 + HG LEU 66 OK 93 93 100 100 2.6-3.8 1.8/1896=92, 2030=75, 3.0/1897=74, 2703/3.0=59...(9) Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (2.96, 2.56, 27.30 ppm; 3.81 A): 1 out of 14 assignments used, quality = 0.87: * HB3 HIS 69 + HB2 HIS 69 OK 87 87 100 100 1.8-1.8 1.8=100 HB2 HIS 75 - HB2 HIS 69 far 2 86 3 - 4.3-10.8 HD2 ARG 58 - HB2 HIS 69 far 0 80 0 - 6.1-11.4 HE3 LYS 67 - HB2 HIS 69 far 0 72 0 - 6.8-11.6 HD2 ARG 52 - HB2 HIS 69 far 0 87 0 - 6.8-14.2 HB3 HIS 69 - HB2 HIS 269 far 0 87 0 - 7.4-05.0 HD2 ARG 94 - HB2 HIS 69 far 0 87 0 - 7.5-42.1 HB3 ASP 62 - HB2 HIS 269 far 0 45 0 - 8.2-02.1 HB2 TYR 59 - HB2 HIS 69 far 0 87 0 - 8.4-12.1 HG SER 63 - HB2 HIS 69 far 0 86 0 - 8.7-12.1 HB3 ASP 62 - HB2 HIS 69 far 0 45 0 - 9.0-12.5 HE3 LYS 67 - HB2 HIS 269 far 0 72 0 - 9.3-06.0 HB2 HIS 75 - HB2 HIS 269 far 0 86 0 - 9.4-01.3 HE3 LYS 76 - HB2 HIS 69 far 0 87 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 2488 from c13no.peaks (7.77, 0.96, 20.55 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 2489 from c13no.peaks (8.26, 0.96, 20.55 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 2490 from c13no.peaks (2.13, 0.96, 20.97 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB VAL 84 - QG2 VAL 84 Peak 2491 from c13no.peaks (4.23, 0.96, 20.97 ppm; 3.82 A): 1 out of 13 assignments used, quality = 0.83: * HA VAL 84 + QG2 VAL 84 OK 83 83 100 100 2.0-3.2 3.2=100 HA ALA 95 - QG2 VAL 284 far 2 90 3 - 4.7-54.4 HA ARG 94 - QG2 VAL 284 far 2 85 3 - 4.5-57.1 HA ALA 92 - QG2 VAL 84 far 1 56 3 - 3.7-16.6 HA ALA 92 - QG2 VAL 284 far 1 56 3 - 4.9-57.6 HA CYS 56 - QG2 VAL 84 far 1 54 3 - 4.6-23.8 HA CYS 56 - QG2 VAL 284 far 1 54 3 - 4.8-62.6 HA VAL 84 - QG2 VAL 284 far 0 83 0 - 5.7-68.7 HA GLN 89 - QG2 VAL 84 far 0 89 0 - 5.8-14.0 HA GLN 89 - QG2 VAL 284 far 0 89 0 - 6.3-60.3 HA ALA 95 - QG2 VAL 84 far 0 90 0 - 6.8-20.7 HA ARG 94 - QG2 VAL 84 far 0 85 0 - 8.2-19.8 HA HIS 69 - QG2 VAL 284 far 0 71 0 - 9.2-58.8 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (8.24, 0.96, 20.97 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.78: * H GLU 85 + QG2 VAL 84 OK 78 79 100 100 1.9-3.8 4.1=89, 899/3.2=70, 907/2.1=68, 901/4.0=46...(7) H GLU 93 - QG2 VAL 84 far 2 80 3 - 4.8-17.3 H GLU 85 - QG2 VAL 284 far 2 79 3 - 4.9-68.4 H GLU 93 - QG2 VAL 284 far 0 80 0 - 6.0-57.7 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (3.62, 0.89, 20.90 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HA3 GLY 49 + QG1 VAL 102 far 2 62 3 - 5.0-56.2 Violated in 20 structures by 30.86 A. Peak 2495 from c13no.peaks (7.83, 0.89, 20.90 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.98: * H VAL 102 + QG1 VAL 102 OK 98 98 100 100 1.9-3.9 3.9=100 H LEU 79 - QG1 VAL 102 far 2 99 3 - 5.7-42.7 H LEU 79 - QG1 VAL 302 far 0 99 0 - 6.3-34.0 H SER 72 - QG1 VAL 302 far 0 100 0 - 6.3-36.4 H SER 72 - QG1 VAL 102 far 0 100 0 - 8.3-42.8 HD21 ASN 38 - QG1 VAL 102 far 0 68 0 - 8.5-59.9 H SER 83 - QG1 VAL 102 far 0 84 0 - 8.5-41.7 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (7.85, 2.89, 39.28 ppm; 4.00 A): 2 out of 14 assignments used, quality = 0.92: H ALA 39 + HB2 ASN 38 OK 83 86 100 97 2.5-4.6 4.4=77, 336/1787=50, 37/1.8=46, 38/6.8=19...(7) * H VAL 102 + HB3 TYR 101 OK 49 51 100 97 2.1-4.7 4.4=75, 86/80=47, 1/3.0=46, 1516/1.8=40...(7) H ALA 39 - HB2 ASN 238 far 0 86 0 - 5.6-13.5 H ALA 39 - HB3 ASN 65 far 0 62 0 - 6.7-23.0 H VAL 102 - HB3 TYR 301 far 0 51 0 - 7.3-86.9 H VAL 102 - HB2 ASN 38 far 0 51 0 - 7.5-68.6 H ALA 39 - HB3 TYR 101 far 0 87 0 - 7.9-66.3 H ALA 39 - HB3 TYR 301 far 0 87 0 - 8.2-43.4 H SER 72 - HB2 ASN 38 far 0 65 0 - 9.0-35.3 H LEU 79 - HB3 TYR 301 far 0 81 0 - 9.1-65.2 H LEU 79 - HB2 ASN 38 far 0 81 0 - 9.2-40.9 H LEU 79 - HB3 ASN 265 far 0 57 0 - 9.3-90.7 H SER 72 - HB3 TYR 101 far 0 65 0 - 9.7-48.2 H SER 72 - HB3 ASN 65 far 0 44 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (7.84, 1.89, 33.49 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.73: * H VAL 102 + HB VAL 102 OK 73 76 100 96 2.5-3.8 3.9=87, 2/2.1=30, 2/2.1=24, 1/6.2=17...(7) H LEU 79 - HB VAL 102 far 0 96 0 - 6.9-50.1 H SER 72 - HB VAL 102 far 0 87 0 - 8.0-51.3 H LEU 79 - HB VAL 302 far 0 96 0 - 8.3-62.7 H ALA 39 - HB VAL 102 far 0 80 0 - 8.3-71.1 H SER 72 - HB VAL 302 far 0 87 0 - 9.0-65.5 H SER 83 - HB VAL 102 far 0 96 0 - 9.8-48.5 Violated in 1 structures by 0.00 A. Peak 2498 from c13no.peaks (3.62, 1.89, 33.39 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: HA3 GLY 49 + HB VAL 102 far 0 46 0 - 7.1-66.7 Violated in 20 structures by 36.61 A. Peak 2499 from c13no.peaks (4.87, 2.82, 41.54 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.74: * HA ASP 36 + HB2 ASP 36 OK 74 74 100 100 2.2-3.0 3.0=100 HA ASP 42 - HB2 ASP 36 far 6 77 8 - 4.1-12.1 HA HIS 51 - HB2 ASP 36 far 0 68 0 - 7.2-30.7 HA ASP 42 - HB2 ASP 236 far 0 77 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (4.88, 2.60, 41.54 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.81: * HA ASP 36 + HB3 ASP 36 OK 81 81 100 100 2.3-3.0 3.0=100 HA ASP 42 - HB3 ASP 36 far 6 82 8 - 4.4-10.6 HA HIS 51 - HB3 ASP 36 far 0 79 0 - 6.2-30.1 HA HIS 51 - HB3 ASP 236 far 0 79 0 - 9.2-01.5 HA ASP 42 - HB3 ASP 236 far 0 82 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (8.46, 2.82, 41.54 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.75: * H ASP 36 + HB2 ASP 36 OK 75 76 100 99 2.1-3.4 112=87, 113/1.8=78, 122/1753=32, 4.8/1755=14 H GLY 99 - HB2 ASP 236 far 0 71 0 - 5.7-47.9 H ASP 36 - HB2 ASP 236 far 0 76 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (8.50, 3.90, 50.93 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 2503 from c13no.peaks (8.50, 3.72, 50.93 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 2504 from c13no.peaks (2.04, 4.24, 57.41 ppm; 3.07 A): 1 out of 16 assignments used, quality = 0.23: HB3 GLU 90 + HA GLN 89 OK 23 75 55 55 4.2-6.2 202/3.6=32, 4.5/2421=17, 5.8=15, 7.6/263=3 HB3 GLU 93 - HA ARG 94 poor 16 54 43 69 3.7-5.8 173/3.0=39, 683=17, ~180=12, 295/6.2=11...(7) HB3 GLU 93 - HA GLN 89 far 9 75 13 - 3.0-11.8 HB3 GLU 91 - HA GLN 89 far 7 89 8 - 4.0-7.3 HB2 GLU 85 - HA GLN 289 far 2 79 3 - 2.5-94.6 HB3 GLU 91 - HA ARG 94 far 2 66 3 - 3.1-10.8 HB2 GLU 85 - HA GLN 89 far 0 79 0 - 4.8-13.2 HB3 GLU 90 - HA ARG 94 far 0 54 0 - 5.8-13.7 HB2 GLU 85 - HA ARG 294 far 0 57 0 - 6.1-90.2 HG3 ARG 78 - HA GLN 89 far 0 87 0 - 7.1-26.9 HB3 GLU 91 - HA GLN 289 far 0 89 0 - 7.2-99.2 HB2 GLU 85 - HA ARG 94 far 0 57 0 - 7.4-21.7 HG2 PRO 37 - HA GLN 89 far 0 82 0 - 8.6-56.5 HB3 GLU 90 - HA GLN 289 far 0 75 0 - 9.2-01.6 HB3 GLU 91 - HA ARG 294 far 0 66 0 - 9.4-97.7 HG3 ARG 78 - HA ARG 94 far 0 64 0 - 9.4-34.0 Violated in 20 structures by 1.58 A. Peak 2505 from c13no.peaks (8.48, 2.02, 29.89 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: H GLU 90 + HB2 GLU 285 far 3 51 5 - 1.9-96.7 H GLU 90 + HB2 GLU 85 far 0 51 0 - 5.2-13.3 Violated in 20 structures by 6.47 A. Peak 2506 from c13no.peaks (1.91, 1.91, 32.36 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB2 LYS 80 + HB2 LYS 80 OK 95 95 - 100 HB3 LYS 80 + HB3 LYS 80 OK 95 95 - 100 HB3 LYS 76 + HB3 LYS 76 OK 95 95 - 100 HB3 LYS 73 + HB3 LYS 73 OK 87 87 - 100 HB3 LYS 67 + HB3 LYS 67 OK 67 67 - 100 * HB3 LYS 77 + HB3 LYS 77 OK 60 60 - 100 Peak 2507 from c13no.peaks (7.16, 0.81, 23.15 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.77: * QD PHE 41 + QD2 LEU 50 OK 77 99 78 100 1.9-16.5 125/2.1=81, 2.4/2384=75, ~1610=52, 321=51...(12) QD PHE 41 - QD2 LEU 250 poor 10 99 28 36 2.1-50.5 2510/2.1=9, 321=9, 2.4/2384=6, ~279=5...(8) HD22 ASN 65 - QD2 LEU 50 far 2 88 3 - 5.6-13.1 HD22 ASN 65 - QD2 LEU 250 far 0 88 0 - 7.4-70.3 Violated in 5 structures by 1.83 A. Peak 2508 from c13no.peaks (1.42, 0.91, 26.01 ppm; 3.36 A): 0 out of 0 assignments used, quality = 0.00: Peak 2509 from c13no.peaks (1.75, 0.91, 26.01 ppm; 3.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 2510 from c13no.peaks (7.16, 0.95, 25.68 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.68: * QD PHE 41 + QD1 LEU 50 OK 68 88 78 100 1.9-14.5 125=85, 2.4/1610=62, 2507/2.1=52, 2.2/279=49...(11) QD PHE 41 - QD1 LEU 250 poor 8 88 28 31 2.0-51.7 125=9, 2507/2.1=7, 2.4/2107=6, 2.2/279=6...(7) HD22 ASN 65 - QD1 LEU 50 far 2 71 3 - 5.2-11.6 HD22 ASN 65 - QD1 LEU 250 far 0 71 0 - 8.2-68.8 Violated in 6 structures by 1.85 A. Peak 2511 from c13no.peaks (7.28, 0.95, 25.68 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.95: H LEU 50 + QD1 LEU 50 OK 88 88 100 100 1.8-4.3 599=87, 592/2.1=80, 596/2.1=66, 3.0/1266=66...(11) * QE PHE 41 + QD1 LEU 50 OK 58 80 75 97 2.1-14.3 2.2/125=61, 279=52, 1616/1610=44, ~2507=32...(8) HZ PHE 41 - QD1 LEU 50 far 15 83 18 - 2.0-16.4 H LEU 50 - QD1 LEU 250 far 7 88 8 - 4.2-70.1 QE PHE 41 - QD1 LEU 250 poor 6 80 28 25 3.0-49.9 2.2/2510=7, 279=6, ~2507=4, ~321=4...(6) HZ PHE 41 - QD1 LEU 250 far 2 83 3 - 4.7-67.3 H ARG 58 - QD1 LEU 50 far 0 57 0 - 7.8-11.9 H ARG 58 - QD1 LEU 250 far 0 57 0 - 9.3-64.9 Violated in 1 structures by 0.01 A. Peak 2512 from c13no.peaks (7.19, 3.07, 40.32 ppm; 3.36 A): 0 out of 0 assignments used, quality = 0.00: Peak 2515 from c13no.peaks (1.86, 0.88, 23.66 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.74: * HB3 LEU 54 + QD2 LEU 54 OK 74 74 100 100 1.9-3.2 3.1=100 HB2 ARG 78 - QD2 LEU 54 far 7 45 15 - 2.6-19.9 HB3 HIS 75 - QD2 LEU 54 far 5 49 10 - 3.9-15.5 HB3 ARG 94 - QD2 LEU 254 far 2 76 3 - 5.1-48.6 HB3 LEU 66 - QD2 LEU 54 far 0 76 0 - 6.4-11.1 HB VAL 102 - QD2 LEU 54 far 0 47 0 - 7.1-45.8 HB3 ARG 94 - QD2 LEU 54 far 0 76 0 - 7.5-33.6 HB3 ARG 71 - QD2 LEU 54 far 0 76 0 - 9.2-16.1 HB3 LYS 67 - QD2 LEU 54 far 0 37 0 - 9.5-13.6 HG3 ARG 71 - QD2 LEU 54 far 0 56 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 2516 from c13no.peaks (1.74, 0.88, 23.66 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.76: * HG LEU 54 + QD2 LEU 54 OK 76 76 100 100 2.1-2.1 2.1=100 HG LEU 82 - QD2 LEU 54 far 2 73 3 - 4.7-22.9 HG3 ARG 94 - QD2 LEU 254 far 0 41 0 - 7.1-48.6 HG3 ARG 94 - QD2 LEU 54 far 0 41 0 - 8.7-32.0 HD3 LYS 77 - QD2 LEU 54 far 0 43 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (4.15, 0.88, 23.66 ppm; 3.14 A): 2 out of 11 assignments used, quality = 0.74: * HA LEU 54 + QD2 LEU 54 OK 67 68 100 98 1.9-3.6 240=73, 3.0/907=51, 1354/2.1=50, 755/2.1=38...(9) HA ALA 55 + QD2 LEU 54 OK 23 71 35 91 2.2-6.0 3.0/803=29, 1346/3.1=19, ~799=19, 1347/907=18...(15) HA ARG 78 - QD2 LEU 54 far 1 53 3 - 4.5-20.4 HA GLU 91 - QD2 LEU 54 far 0 75 0 - 4.7-31.6 HA GLU 93 - QD2 LEU 254 far 0 53 0 - 7.3-50.8 HA LEU 50 - QD2 LEU 54 far 0 73 0 - 7.6-13.8 HA LYS 80 - QD2 LEU 54 far 0 60 0 - 7.7-22.9 HB THR 64 - QD2 LEU 254 far 0 66 0 - 7.7-63.1 HA GLN 81 - QD2 LEU 54 far 0 76 0 - 8.1-22.9 HA GLU 93 - QD2 LEU 54 far 0 53 0 - 8.4-34.0 HB THR 68 - QD2 LEU 54 far 0 66 0 - 9.6-14.9 Violated in 2 structures by 0.01 A. Peak 2519 from c13no.peaks (7.89, 3.87, 57.73 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.72: * H LEU 82 + HA LEU 79 OK 72 73 100 99 3.0-3.9 1497=69, 2525/2175=54, 1933/2174=52, 1685/1679=49...(10) H THR 64 - HA LEU 79 far 0 77 0 - 6.6-22.7 H LEU 82 - HA LEU 279 far 0 73 0 - 7.5-05.8 H PHE 70 - HA LEU 79 far 0 70 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (8.51, 4.40, 57.69 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 74 - HA ASP 74 Peak 2521 from c13no.peaks (3.45, 4.14, 57.73 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.52: * HD2 ARG 78 + HA ARG 78 OK 52 52 100 100 2.0-4.0 1459=77, 1.8/2522=77, 3.0/1458=65, 2199/3.0=39...(10) HD2 ARG 78 - HA GLN 81 far 0 54 0 - 6.4-10.0 HD2 ARG 78 - HA GLU 91 far 0 69 0 - 7.3-31.2 HD2 ARG 78 - HA GLN 281 far 0 54 0 - 9.4-06.6 HD2 ARG 78 - HA ARG 278 far 0 52 0 - 9.5-08.8 Violated in 4 structures by 0.01 A. Peak 2522 from c13no.peaks (3.19, 4.14, 57.73 ppm; 3.80 A): 1 out of 12 assignments used, quality = 0.40: * HD3 ARG 78 + HA ARG 78 OK 40 40 100 99 2.1-4.4 1.8/2521=72, 3.0/1458=63, 1460=55, 3.0/2523=31...(10) HD3 ARG 94 - HA GLU 91 far 6 62 10 - 2.1-13.9 HD3 ARG 58 - HA GLU 91 far 0 69 0 - 6.2-39.0 HD3 PRO 46 - HA GLU 291 far 0 60 0 - 6.8-75.3 HD3 ARG 78 - HA GLN 81 far 0 42 0 - 6.8-10.1 HD3 ARG 94 - HA GLN 281 far 0 48 0 - 7.7-89.3 HD3 ARG 78 - HA GLU 91 far 0 55 0 - 7.8-29.9 HD3 ARG 78 - HA ARG 278 far 0 40 0 - 8.6-07.8 HD3 ARG 78 - HA GLN 281 far 0 42 0 - 9.1-05.6 HD3 ARG 94 - HA GLN 81 far 0 48 0 - 9.3-33.2 HD3 ARG 94 - HA GLU 291 far 0 62 0 - 9.7-99.8 HD3 ARG 94 - HA ARG 78 far 0 46 0 - 10.0-35.5 Violated in 8 structures by 0.10 A. Peak 2523 from c13no.peaks (2.03, 4.14, 57.73 ppm; 2.94 A): 2 out of 20 assignments used, quality = 0.84: HB3 GLU 91 + HA GLU 91 OK 67 69 100 98 2.5-3.0 3.0=95, 51/3.6=33, 939/3.0=23, 683/5.4=3 HG3 ARG 78 + HA ARG 78 OK 51 52 100 98 2.7-3.8 1.8/1458=52, 3.8=47, 767/3.0=37, 3.0/2522=34...(14) HB2 GLU 85 - HA GLU 91 far 9 70 13 - 2.0-16.4 HB2 GLU 85 - HA GLU 291 far 2 70 3 - 3.6-93.4 HB2 GLU 85 - HA GLN 81 far 1 55 3 - 3.5-14.4 HB3 GLU 91 - HA GLN 81 far 0 54 0 - 4.9-25.7 HB3 GLU 90 - HA GLU 91 far 0 69 0 - 5.0-5.9 HG2 PRO 37 - HA GLU 91 far 0 70 0 - 5.0-58.5 HB2 GLU 85 - HA GLN 281 far 0 55 0 - 5.6-03.8 HB3 GLU 91 - HA ARG 78 far 0 52 0 - 6.2-28.9 HB2 GLU 85 - HA ARG 278 far 0 53 0 - 6.9-02.1 HB2 GLU 85 - HA ARG 78 far 0 53 0 - 7.3-17.2 HB3 GLU 90 - HA GLN 81 far 0 54 0 - 7.6-25.4 HB3 GLU 90 - HA GLN 281 far 0 54 0 - 8.0-96.9 HG3 ARG 78 - HA GLN 81 far 0 55 0 - 8.1-9.6 HB3 GLU 90 - HA ARG 78 far 0 52 0 - 8.4-26.7 HB3 GLU 91 - HA GLN 281 far 0 54 0 - 9.0-93.2 HG3 PRO 46 - HA GLU 291 far 0 67 0 - 9.3-74.0 HG3 ARG 78 - HA ARG 278 far 0 52 0 - 9.9-07.6 HB3 GLU 90 - HA GLU 291 far 0 69 0 - 10.0-98.6 Reference assignment not found: HB3 ARG 78 - HA ARG 78 Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (1.89, 4.14, 57.73 ppm; 3.15 A): 1 out of 54 assignments used, quality = 0.53: HB2 ARG 78 + HA ARG 78 OK 53 53 100 100 2.4-3.0 3.0=100 HB3 LYS 80 - HA GLN 81 poor 18 32 93 59 3.8-4.8 511/2.9=15, 6.0=14, ~511=12, 2.9/866=7...(13) HB3 LYS 77 - HA ARG 78 poor 11 40 55 50 3.9-5.6 766/3.0=19, 5.9=15, ~773=8, 824/5.7=7...(8) HB3 LYS 80 - HA ARG 78 poor 7 31 23 - 3.8-5.6 HB3 ARG 94 - HA GLU 91 far 6 46 13 - 3.3-11.4 HB3 GLU 85 - HA GLU 91 far 5 62 8 - 3.7-15.2 HB2 LYS 80 - HA ARG 78 far 4 31 13 - 3.9-6.0 HB VAL 102 - HA ARG 78 far 1 53 3 - 3.6-47.7 HB3 GLU 85 - HA GLN 81 far 1 48 3 - 4.1-14.2 HB3 GLU 85 - HA GLN 281 far 1 48 3 - 4.2-02.0 HG3 PRO 37 - HA GLU 91 far 1 42 3 - 4.0-57.6 HB3 LYS 76 - HA ARG 278 far 0 49 0 - 4.9-01.5 HB3 GLU 85 - HA GLU 291 far 0 62 0 - 5.1-92.5 HB2 LYS 80 - HA GLN 81 far 0 32 0 - 5.2-5.7 HB3 LYS 76 - HA GLU 91 far 0 65 0 - 5.8-27.1 HB2 LYS 80 - HA ARG 278 far 0 31 0 - 5.9-05.5 HB3 LYS 80 - HA GLU 91 far 0 42 0 - 6.1-26.4 HB3 ARG 94 - HA GLN 281 far 0 35 0 - 6.2-91.8 HB3 LYS 77 - HA GLN 81 far 0 42 0 - 6.4-10.5 HB2 ARG 78 - HA GLN 81 far 0 55 0 - 6.5-8.6 HB VAL 102 - HA ARG 278 far 0 53 0 - 6.5-64.6 HB2 LYS 80 - HA GLU 91 far 0 42 0 - 6.7-26.4 HB3 LYS 80 - HA ARG 278 far 0 31 0 - 7.0-04.9 HB3 HIS 75 - HA ARG 78 far 0 53 0 - 7.1-9.0 HB3 LYS 77 - HA GLN 281 far 0 42 0 - 7.2-05.3 HB3 GLU 85 - HA ARG 78 far 0 46 0 - 7.2-17.5 HB VAL 102 - HA GLN 81 far 0 55 0 - 7.4-48.3 HB3 LYS 76 - HA ARG 78 far 0 49 0 - 7.4-8.5 HB3 GLU 85 - HA ARG 278 far 0 46 0 - 7.7-00.4 HB3 LYS 76 - HA GLN 281 far 0 51 0 - 7.8-99.5 HB2 LYS 80 - HA GLN 281 far 0 32 0 - 7.9-05.7 HB3 LYS 77 - HA ARG 278 far 0 40 0 - 7.9-05.3 HB3 ARG 94 - HA GLN 81 far 0 35 0 - 8.0-31.0 HB3 LYS 73 - HA GLN 281 far 0 38 0 - 8.1-04.3 HB3 LYS 73 - HA GLU 91 far 0 49 0 - 8.2-33.7 HB VAL 102 - HA GLU 91 far 0 70 0 - 8.3-31.9 HB3 ARG 71 - HA ARG 78 far 0 29 0 - 8.4-16.2 HB2 ARG 78 - HA ARG 278 far 0 53 0 - 8.5-06.1 HB3 LYS 67 - HA ARG 78 far 0 52 0 - 8.6-18.7 HB2 ARG 78 - HA GLN 281 far 0 55 0 - 8.6-03.8 HB3 LYS 80 - HA GLN 281 far 0 32 0 - 8.6-06.8 HB3 LYS 77 - HA GLU 91 far 0 55 0 - 8.6-30.8 HG3 PRO 37 - HA ARG 78 far 0 31 0 - 8.8-46.5 HB3 LYS 73 - HA ARG 278 far 0 36 0 - 8.8-06.2 HB3 LYS 73 - HA ARG 78 far 0 36 0 - 9.1-10.8 HB3 HIS 75 - HA ARG 278 far 0 53 0 - 9.1-02.0 HB3 LYS 76 - HA GLN 81 far 0 51 0 - 9.2-12.4 HB3 ARG 94 - HA ARG 78 far 0 33 0 - 9.3-34.6 HB3 LYS 80 - HA GLU 291 far 0 42 0 - 9.3-91.1 HB3 LYS 67 - HA GLU 91 far 0 69 0 - 9.4-37.3 HB3 LYS 67 - HA ARG 278 far 0 52 0 - 9.6-94.0 HB2 ARG 78 - HA GLU 91 far 0 70 0 - 9.6-28.1 HB2 LYS 80 - HA GLU 291 far 0 42 0 - 9.7-89.7 HG3 PRO 37 - HA GLN 81 far 0 32 0 - 9.7-48.8 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (7.89, 0.90, 23.09 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 82 + QD2 LEU 82 OK 99 99 100 100 1.8-3.6 535=96, 532/2.1=79, 3.0/2527=74, 1685/3.1=58...(14) H LEU 82 - QD2 LEU 282 far 0 99 0 - 6.2-73.8 H THR 64 - QD2 LEU 82 far 0 89 0 - 6.8-20.6 H PHE 70 - QD2 LEU 82 far 0 78 0 - 8.6-15.9 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (6.71, 0.90, 23.09 ppm; 4.75 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 60 + QD2 LEU 282 far 2 85 3 - 6.0-42.9 QE PHE 60 + QD2 LEU 82 far 0 85 0 - 7.7-16.1 QE TYR 59 + QD2 LEU 82 far 0 90 0 - 9.6-20.2 Violated in 20 structures by 7.57 A. Peak 2527 from c13no.peaks (4.27, 0.90, 23.09 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.77: * HA LEU 82 + QD2 LEU 82 OK 77 83 100 93 2.1-3.7 3.0/1683=48, 4.1=42, 3.0/535=37, 3.6/669=25...(9) HA VAL 84 - QD2 LEU 82 far 7 60 13 - 3.3-8.3 HA VAL 84 - QD2 LEU 282 far 0 60 0 - 4.6-68.9 HA LEU 82 - QD2 LEU 282 far 0 83 0 - 6.2-74.2 HA GLU 40 - QD2 LEU 282 far 0 73 0 - 7.0-58.6 HA VAL 102 - QD2 LEU 82 far 0 90 0 - 8.7-43.5 HA HIS 69 - QD2 LEU 282 far 0 78 0 - 8.9-64.5 HA VAL 102 - QD2 LEU 282 far 0 90 0 - 9.0-33.3 HA HIS 69 - QD2 LEU 82 far 0 78 0 - 9.8-18.5 Violated in 9 structures by 0.21 A. Peak 2528 from c13no.peaks (4.14, 0.90, 23.09 ppm; 3.53 A): 2 out of 17 assignments used, quality = 0.73: HA GLN 81 + QD2 LEU 82 OK 64 99 75 85 3.9-5.6 3.6/535=43, 5.4/2527=27, ~516=24, 1355=19...(9) HA LYS 80 + QD2 LEU 82 OK 26 96 43 63 3.8-6.3 5.4/2175=24, 538/535=15, 670/669=14, 8.1/2527=10...(9) HA ARG 78 - QD2 LEU 82 poor 18 90 38 53 3.5-8.6 3.8/1734=32, 5.4/2175=24, 6.6/2530=4, 538/535=3 HA LYS 80 - QD2 LEU 282 far 7 96 8 - 3.5-71.3 HA GLU 91 - QD2 LEU 82 far 2 100 3 - 5.0-23.1 HA GLN 81 - QD2 LEU 282 far 2 99 3 - 4.9-72.3 HA ALA 55 - QD2 LEU 82 far 0 100 0 - 5.1-19.6 HA ARG 78 - QD2 LEU 282 far 0 90 0 - 5.7-73.5 HA GLU 93 - QD2 LEU 82 far 0 63 0 - 6.0-23.9 HA GLU 93 - QD2 LEU 282 far 0 63 0 - 6.6-56.3 HA GLU 91 - QD2 LEU 282 far 0 100 0 - 7.2-58.3 HA LEU 54 - QD2 LEU 82 far 0 99 0 - 7.8-21.0 HB THR 68 - QD2 LEU 282 far 0 99 0 - 8.1-62.0 HB THR 64 - QD2 LEU 82 far 0 99 0 - 8.3-21.5 HB THR 64 - QD2 LEU 282 far 0 99 0 - 9.5-58.7 HB THR 68 - QD2 LEU 82 far 0 99 0 - 9.7-18.9 HA LEU 50 - QD2 LEU 82 far 0 93 0 - 9.7-22.3 Violated in 20 structures by 0.46 A. Peak 2529 from c13no.peaks (1.75, 0.90, 23.09 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 82 + QD2 LEU 82 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 54 - QD2 LEU 82 far 0 97 0 - 6.2-22.0 HG LEU 82 - QD2 LEU 282 far 0 100 0 - 7.3-74.2 HD3 LYS 73 - QD2 LEU 282 far 0 81 0 - 8.0-72.4 Reference assignment not found: HB3 LEU 82 - QD2 LEU 82 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (1.62, 0.90, 23.09 ppm; 3.40 A): 2 out of 10 assignments used, quality = 0.85: * HB2 LEU 82 + QD2 LEU 82 OK 78 78 100 100 2.1-3.2 3.1=100 HB3 LEU 79 + QD2 LEU 82 OK 31 93 43 78 2.8-6.5 3.0/2175=43, ~2174=23, ~1679=16, ~1678=16...(9) HD2 LYS 76 - QD2 LEU 282 far 2 97 3 - 4.6-72.8 HB3 LEU 79 - QD2 LEU 282 far 2 93 3 - 4.9-72.0 HB2 LEU 82 - QD2 LEU 282 far 0 78 0 - 7.0-73.9 HD2 LYS 76 - QD2 LEU 82 far 0 97 0 - 7.1-11.9 HG2 LYS 67 - QD2 LEU 82 far 0 90 0 - 7.7-18.4 HB2 PRO 46 - QD2 LEU 282 far 0 97 0 - 8.0-56.1 HB2 ARG 52 - QD2 LEU 82 far 0 97 0 - 8.0-21.0 HG2 LYS 67 - QD2 LEU 282 far 0 90 0 - 8.2-63.3 Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (0.90, 0.90, 23.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 82 + QD2 LEU 82 OK 100 100 - 100 Peak 2533 from c13no.peaks (2.89, 1.49, 27.61 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.64: * HB3 ASN 65 + HG12 ILE 61 OK 64 98 65 100 2.4-7.4 1587/1.8=73, 1568/3.2=64, 3.0/1584=62, 3.5/1592=58...(23) HB2 ASN 38 - HG12 ILE 61 far 10 100 10 - 3.4-22.0 HB3 ASN 65 - HG12 ILE 261 far 10 98 10 - 4.9-02.0 HA LEU 66 - HG12 ILE 261 far 2 68 3 - 6.1-98.3 HA LEU 66 - HG12 ILE 61 far 0 68 0 - 6.4-10.0 Violated in 14 structures by 1.19 A. Peak 2534 from c13no.peaks (2.57, 2.58, 41.22 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * HB3 TYR 59 + HB3 TYR 59 OK 95 95 - 100 HB3 ASP 44 + HB3 ASP 44 OK 60 60 - 100 Peak 2535 from c13no.peaks (4.39, 2.21, 31.83 ppm; 3.05 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA PRO 46 - HB3 PRO 46 Peak 2536 from c13no.peaks (2.21, 2.21, 31.83 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 46 - HB3 PRO 46 Peak 2537 from c13no.peaks (9.33, 2.21, 31.83 ppm; 5.02 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H GLY 47 - HB3 PRO 46 Peak 2538 from c13no.peaks (1.62, 2.21, 31.83 ppm; 2.88 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 PRO 46 - HB3 PRO 46 Peak 2539 from c13no.peaks (2.21, 1.62, 31.83 ppm; 3.02 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 46 - HB2 PRO 46 Peak 2540 from c13no.peaks (1.99, 1.62, 31.83 ppm; 3.24 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG3 PRO 46 - HB2 PRO 46 Peak 2541 from c13no.peaks (3.20, 1.62, 31.83 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD3 PRO 46 - HB2 PRO 46 Peak 2542 from c13no.peaks (3.79, 1.62, 31.83 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD2 PRO 46 - HB2 PRO 46 Peak 2543 from c13no.peaks (4.39, 1.62, 31.83 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA PRO 46 - HB2 PRO 46 Peak 2544 from c13no.peaks (2.56, 1.62, 31.83 ppm; 4.93 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 TYR 59 - HB2 PRO 46 Peak 2545 from c13no.peaks (2.92, 1.62, 31.83 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 TYR 59 - HB2 PRO 46 Peak 2546 from c13no.peaks (2.92, 3.20, 50.69 ppm; 5.05 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 58 - HD3 PRO 46 poor 13 57 55 42 4.4-17.6 1773/2547=35, 8.8/1775=11 HD2 ARG 58 - HD3 PRO 246 far 9 57 15 - 1.9-02.4 HB3 ASP 62 - HD3 PRO 246 far 2 94 3 - 3.5-06.0 HB2 ASN 38 - HD3 PRO 246 far 0 60 0 - 7.2-10.2 HB2 CYS 53 - HD3 PRO 246 far 0 98 0 - 7.4-95.9 HB3 ASP 62 - HD3 PRO 46 far 0 94 0 - 7.5-16.4 HB2 CYS 53 - HD3 PRO 46 far 0 98 0 - 9.3-19.5 HB2 ASN 38 - HD3 PRO 46 far 0 60 0 - 9.5-21.1 Reference assignment not found: HB2 TYR 59 - HD3 PRO 46 Violated in 12 structures by 0.73 A. Peak 2547 from c13no.peaks (2.57, 3.20, 50.69 ppm; 5.03 A): 2 out of 7 assignments used, quality = 0.90: * HB3 TYR 59 + HD3 PRO 46 OK 75 100 75 100 2.6-14.3 1769/2.3=65, 1770/3.0=64, 1773/2546=62, ~98=52...(15) HB3 ASP 44 + HD3 PRO 46 OK 60 96 65 97 3.8-7.8 784/4.8=58, 6.5/2065=42, 6.8/2061=36, 6.8/2063=35...(8) HB3 TYR 59 - HD3 PRO 246 poor 20 100 20 - 2.5-03.7 HB3 ASP 44 - HD3 PRO 246 far 5 96 5 - 4.4-03.9 HG2 GLU 91 - HD3 PRO 246 far 0 97 0 - 6.9-76.5 HB2 PHE 60 - HD3 PRO 46 far 0 100 0 - 7.0-13.7 HB2 PHE 60 - HD3 PRO 246 far 0 100 0 - 7.8-02.0 Violated in 4 structures by 0.16 A. Peak 2548 from c13no.peaks (2.21, 3.20, 50.69 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.76: * HB3 PRO 46 + HD3 PRO 46 OK 76 76 100 100 3.0-3.9 3.0=100 HB3 PRO 46 - HD3 PRO 246 far 2 76 3 - 4.9-04.7 Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (1.62, 3.20, 50.69 ppm; 5.21 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 46 + HD3 PRO 46 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 ARG 52 - HD3 PRO 246 far 5 90 5 - 5.4-99.6 HB2 PRO 46 - HD3 PRO 246 far 2 100 3 - 4.3-04.5 HB2 ARG 52 - HD3 PRO 46 far 2 90 3 - 5.8-17.3 HB2 LEU 82 - HD3 PRO 246 far 0 63 0 - 9.0-90.7 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (1.99, 2.21, 31.83 ppm; 2.65 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG3 PRO 46 - HB3 PRO 46 Peak 2552 from c13no.peaks (4.32, 4.14, 68.64 ppm; 3.63 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 96 + HB THR 64 far 2 92 3 - 3.8-49.5 HA ALA 96 + HB THR 68 far 0 69 0 - 5.7-45.3 HA ALA 96 + HB THR 264 far 0 92 0 - 5.9-69.7 HA GLU 40 + HB THR 64 far 0 70 0 - 6.9-25.5 HA ALA 39 + HB THR 64 far 0 89 0 - 9.3-27.1 HA LEU 82 + HB THR 268 far 0 42 0 - 10.0-92.8 Reference assignment not found: HA ASN 65 - HB THR 68 Violated in 20 structures by 9.95 A. Peak 2553 from c13no.peaks (6.96, 4.09, 47.07 ppm; 4.59 A): 0 out of 4 assignments used, quality = 0.00: * HD2 HIS 51 + HA2 GLY 47 far 7 92 8 - 4.7-13.8 HD22 ASN 38 + HA2 GLY 47 far 5 98 5 - 4.2-24.6 HD2 HIS 51 + HA2 GLY 247 far 5 92 5 - 3.7-96.9 HD22 ASN 38 + HA2 GLY 247 far 0 98 0 - 8.1-10.0 Violated in 18 structures by 3.95 A. Peak 2554 from c13no.peaks (2.56, 4.20, 47.05 ppm; 4.91 A): 1 out of 7 assignments used, quality = 0.27: HB3 TYR 59 + HA3 GLY 47 OK 27 94 40 72 4.2-11.3 1770/5.2=35, 1769/6.3=23, 8.7/2413=18, 2547/7.2=14...(6) HB2 PHE 60 - HA3 GLY 47 poor 13 98 33 41 4.8-15.3 6.2/2413=41 HB3 TYR 59 - HA3 GLY 247 far 5 94 5 - 5.2-01.4 HB3 ASP 44 - HA3 GLY 47 far 2 99 3 - 2.7-10.9 HB2 PHE 60 - HA3 GLY 247 far 2 98 3 - 6.0-98.6 HB3 ASP 44 - HA3 GLY 247 far 0 99 0 - 7.4-07.0 HB2 HIS 69 - HA3 GLY 47 far 0 99 0 - 9.9-20.3 Violated in 17 structures by 2.32 A. Peak 2555 from c13no.peaks (3.95, 4.09, 47.07 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.47: * HA ILE 61 + HA2 GLY 47 OK 47 82 63 92 1.9-14.5 2413/1.8=77, 707/3.0=27, 694/3.6=21, 3.2/2633=16...(7) HA ILE 61 - HA2 GLY 247 far 12 82 15 - 2.1-01.5 HA2 GLY 49 - HA2 GLY 247 far 4 84 5 - 5.2-01.1 HA2 GLY 49 - HA2 GLY 47 far 2 84 3 - 4.8-8.1 Violated in 11 structures by 2.44 A. Peak 2556 from c13no.peaks (8.14, 3.07, 38.95 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.60: * H TYR 87 + HB3 TYR 87 OK 60 62 100 98 2.2-3.2 250=90, 256/2.5=45, 4.6/956=27, ~76=17...(7) H ALA 95 - HB3 TYR 87 far 2 63 3 - 4.2-16.1 H GLY 97 - HB3 TYR 87 far 0 34 0 - 6.1-21.3 H MET 98 - HB3 TYR 87 far 0 55 0 - 6.6-24.6 H TYR 87 - HB3 TYR 287 far 0 62 0 - 6.9-03.1 H THR 68 - HB3 TYR 87 far 0 57 0 - 7.4-32.5 H ALA 95 - HB3 TYR 287 far 0 63 0 - 9.2-92.7 H SER 100 - HB3 TYR 87 far 0 62 0 - 9.3-31.3 Violated in 0 structures by 0.00 A. Peak 2558 from c13no.peaks (7.08, 2.89, 39.20 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.45: * QD PHE 60 + HB3 ASN 65 OK 45 56 83 97 1.8-5.9 107=52, 108/1.8=51, 116/3.9=36, ~1699=24...(15) QD PHE 60 - HB3 ASN 265 poor 11 56 20 - 1.9-82.5 QD PHE 60 - HB2 ASN 38 far 0 79 0 - 6.8-23.0 QD PHE 60 - HB3 TYR 101 far 0 78 0 - 10.0-49.7 Violated in 12 structures by 0.60 A. Peak 2559 from c13no.peaks (7.08, 2.75, 39.40 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.83: * QD PHE 60 + HB2 ASN 65 OK 83 85 98 100 1.8-5.4 2558/1.8=93, 116/3.9=55, 108=47, 4.7/464=36...(11) QD PHE 60 - HB2 ASN 265 poor 17 85 20 - 1.9-82.0 QD PHE 60 - HB3 ASN 38 far 0 62 0 - 7.7-22.3 Violated in 6 structures by 0.18 A. Peak 2561 from c13no.peaks (6.79, 3.06, 39.28 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 87 + HB2 TYR 101 far 0 92 0 - 6.5-34.1 Violated in 20 structures by 19.69 A. Peak 2562 from c13no.peaks (6.79, 2.89, 39.28 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: QE TYR 87 + HB3 TYR 101 far 0 92 0 - 7.2-32.7 QE TYR 87 + HB3 ASN 265 far 0 67 0 - 9.0-61.5 QE TYR 87 + HB3 ASN 65 far 0 67 0 - 9.9-34.7 Violated in 20 structures by 14.29 A. Peak 2563 from c13no.peaks (4.23, 2.40, 34.00 ppm; 3.62 A): 2 out of 29 assignments used, quality = 1.00: * HA GLN 89 + HG3 GLN 89 OK 98 99 100 98 2.1-3.6 4.0=74, 263/1.8=36, 3.0/2565=34, 2340/5.2=29...(12) HA GLN 89 + HG2 GLN 89 OK 98 99 100 98 2.1-3.8 4.0=74, 263/1.8=36, 3.0/2565=34, 2340/5.2=29...(12) HA ALA 92 - HG2 GLN 89 poor 8 67 40 30 2.3-9.4 3.6/298=28, 5.3/2214=2 HA ARG 94 - HG2 GLN 89 far 5 97 5 - 4.7-14.7 HA ALA 92 - HG3 GLN 89 lone 5 67 38 18 3.4-9.8 3.6/298=17 HA GLN 89 - HG2 GLN 81 far 2 100 3 - 4.4-25.3 HA ALA 92 - HG2 GLN 81 far 2 68 3 - 2.4-30.7 HA ALA 92 - HG2 GLN 281 far 2 68 3 - 4.9-91.9 HA GLN 89 - HG2 GLN 289 far 0 99 0 - 5.3-04.8 HA ARG 94 - HG3 GLN 89 far 0 97 0 - 5.4-14.5 HA ALA 95 - HG2 GLN 89 far 0 100 0 - 5.5-14.6 HA ALA 95 - HG3 GLN 89 far 0 100 0 - 5.6-15.7 HA VAL 84 - HG2 GLN 81 far 0 95 0 - 5.8-12.1 HA GLN 89 - HG3 GLN 289 far 0 99 0 - 6.4-04.3 HA ALA 92 - HG3 GLN 289 far 0 67 0 - 6.6-99.9 HA VAL 84 - HG3 GLN 89 far 0 95 0 - 6.8-17.5 HA VAL 84 - HG2 GLN 89 far 0 95 0 - 6.9-17.3 HA ALA 92 - HG2 GLN 289 far 0 67 0 - 7.0-00.5 HA GLN 89 - HG2 GLN 281 far 0 100 0 - 7.0-95.1 HA VAL 84 - HG3 GLN 289 far 0 95 0 - 7.1-94.4 HA HIS 69 - HG2 GLN 89 far 0 84 0 - 7.2-36.3 HA HIS 69 - HG3 GLN 89 far 0 84 0 - 7.2-36.3 HA VAL 84 - HG2 GLN 289 far 0 95 0 - 7.3-94.9 HA ARG 94 - HG2 GLN 81 far 0 97 0 - 7.7-33.3 HA ALA 95 - HG2 GLN 81 far 0 100 0 - 7.9-34.3 HA VAL 84 - HG2 GLN 281 far 0 95 0 - 8.2-06.5 HA ARG 94 - HG2 GLN 281 far 0 97 0 - 8.3-89.5 HA CYS 56 - HG2 GLN 81 far 0 65 0 - 8.9-27.1 HA CYS 56 - HG3 GLN 289 far 0 65 0 - 9.1-90.5 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (2.41, 2.40, 34.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 81 + HG2 GLN 81 OK 99 99 - 100 * HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 Peak 2565 from c13no.peaks (2.41, 2.11, 29.31 ppm; 2.90 A): 2 out of 6 assignments used, quality = 0.95: * HG3 GLN 89 + HB3 GLN 89 OK 77 81 100 95 2.2-3.0 3.0=90, 2563/3.0=16, 5.2/1859=14, 5.0/1858=14...(6) HG2 GLN 89 + HB3 GLN 89 OK 77 81 100 95 2.2-3.0 3.0=90, 2563/3.0=16, 5.2/1859=14, 5.0/1858=14...(6) HG2 GLN 81 - HB3 GLN 89 far 0 82 0 - 4.4-25.5 HG2 GLN 89 - HB3 GLN 289 far 0 81 0 - 6.2-05.6 HG3 GLN 89 - HB3 GLN 289 far 0 81 0 - 6.8-05.1 HG2 GLN 81 - HB3 GLN 289 far 0 82 0 - 7.2-94.5 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (7.68, 2.40, 34.00 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 89 + HG2 GLN 89 OK 95 95 100 100 2.1-3.5 3.5=100 * HE21 GLN 89 + HG3 GLN 89 OK 95 95 100 100 2.1-3.5 3.5=100 HE21 GLN 89 - HG2 GLN 81 far 5 95 5 - 2.6-27.9 HE21 GLN 89 - HG2 GLN 281 far 2 95 3 - 3.0-97.3 HE21 GLN 89 - HG3 GLN 289 far 0 95 0 - 9.2-07.2 HE21 GLN 89 - HG2 GLN 289 far 0 95 0 - 9.4-07.7 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (8.22, 2.40, 34.00 ppm; 4.71 A): 2 out of 16 assignments used, quality = 0.87: H GLU 93 + HG2 GLN 89 OK 65 100 83 79 3.5-10.9 298=59, 298/1.8=37, 3.0/2214=7, 207/5.2=6 * H GLU 93 + HG3 GLN 89 OK 62 100 80 78 3.5-10.8 298/1.8=60, 298=37, 207/5.2=6, ~2214=5...(6) H GLU 85 - HG2 GLN 81 far 7 100 8 - 4.7-14.1 H GLU 85 - HG3 GLN 89 far 7 100 8 - 5.3-15.7 H GLU 93 - HG2 GLN 81 far 2 100 3 - 3.4-29.6 H GLU 85 - HG2 GLN 89 far 2 100 3 - 5.2-15.9 H TYR 101 - HG2 GLN 281 far 2 99 3 - 6.0-68.2 H TYR 101 - HG2 GLN 89 far 2 99 3 - 5.3-31.5 H TYR 101 - HG3 GLN 89 far 2 99 3 - 5.6-31.0 H GLU 85 - HG2 GLN 281 far 0 100 0 - 6.8-04.8 H GLU 93 - HG2 GLN 281 far 0 100 0 - 6.8-91.9 H GLU 85 - HG3 GLN 289 far 0 100 0 - 7.1-95.8 H GLU 85 - HG2 GLN 289 far 0 100 0 - 8.5-96.3 H GLU 93 - HG3 GLN 289 far 0 100 0 - 8.8-02.1 H GLU 93 - HG2 GLN 289 far 0 100 0 - 9.1-02.7 H GLU 40 - HG2 GLN 89 far 0 82 0 - 9.5-52.4 Violated in 6 structures by 0.56 A. Peak 2568 from c13no.peaks (1.91, 4.40, 57.68 ppm; 3.50 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 LYS 77 - HA ASP 74 Peak 2569 from c13no.peaks (1.73, 4.40, 57.68 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD3 LYS 77 - HA ASP 74 Peak 2570 from c13no.peaks (2.01, 4.11, 59.98 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.77: HG3 ARG 78 + HA HIS 75 OK 77 86 100 90 2.1-4.4 ~530=36, 3.0/2572=30, 767/2416=23, 1738=21...(11) HB2 GLU 85 - HA HIS 275 far 0 94 0 - 8.3-97.7 HB3 GLU 91 - HA HIS 75 far 0 82 0 - 8.8-32.3 HB3 PRO 37 - HA HIS 75 far 0 62 0 - 9.5-40.1 HG3 ARG 78 - HA HIS 275 far 0 86 0 - 9.8-04.8 Reference assignment not found: HB3 ARG 78 - HA HIS 75 Violated in 3 structures by 0.03 A. Peak 2571 from c13no.peaks (1.86, 4.11, 59.98 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.59: HB3 HIS 75 + HA HIS 75 OK 59 59 100 100 2.2-3.0 3.0=100 HB3 ARG 71 - HA HIS 75 far 15 100 15 - 4.1-11.2 HG3 ARG 71 - HA HIS 75 far 2 91 3 - 4.7-11.2 HB3 LEU 54 - HA HIS 75 far 0 100 0 - 5.2-17.8 HB3 HIS 75 - HA HIS 275 far 0 59 0 - 7.7-05.6 HB3 ARG 71 - HA HIS 275 far 0 100 0 - 8.3-06.0 HG3 ARG 71 - HA HIS 275 far 0 91 0 - 8.8-05.3 HB3 LEU 66 - HA HIS 75 far 0 99 0 - 8.9-13.9 Reference assignment not found: HB2 ARG 78 - HA HIS 75 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (1.88, 4.11, 59.98 ppm; 3.43 A): 2 out of 18 assignments used, quality = 1.00: * HB3 HIS 75 + HA HIS 75 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 ARG 78 + HA HIS 75 OK 69 98 88 81 3.4-6.0 3.0/2570=43, 3.9/2416=19, ~530=17, 2426=15...(11) HB3 ARG 71 - HA HIS 75 far 13 86 15 - 4.1-11.2 HB3 LYS 67 - HA HIS 75 far 2 94 3 - 4.6-12.2 HB3 LYS 77 - HA HIS 75 far 0 67 0 - 4.9-7.1 HB VAL 102 - HA HIS 275 far 0 98 0 - 5.0-63.2 HB3 LEU 54 - HA HIS 75 far 0 73 0 - 5.2-17.8 HB3 LYS 76 - HA HIS 75 far 0 86 0 - 5.6-6.6 HB3 LYS 76 - HA HIS 275 far 0 86 0 - 5.7-03.0 HB3 LYS 73 - HA HIS 275 far 0 59 0 - 6.3-05.4 HB3 LYS 67 - HA HIS 275 far 0 94 0 - 6.7-00.2 HB3 LYS 73 - HA HIS 75 far 0 59 0 - 7.2-8.0 HB3 HIS 75 - HA HIS 275 far 0 99 0 - 7.7-05.6 HB3 ARG 71 - HA HIS 275 far 0 86 0 - 8.3-06.0 HB VAL 102 - HA HIS 75 far 0 98 0 - 8.5-50.0 HB3 LEU 66 - HA HIS 75 far 0 90 0 - 8.9-13.9 HB3 GLU 85 - HA HIS 275 far 0 80 0 - 9.3-95.9 HB2 ARG 78 - HA HIS 275 far 0 98 0 - 9.7-06.6 Violated in 0 structures by 0.00 A. Peak 2573 from c13no.peaks (1.89, 1.88, 32.38 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: * HB3 LYS 76 + HB3 LYS 76 OK 81 81 - 100 HB3 LYS 67 + HB3 LYS 67 OK 72 72 - 100 HB3 LYS 73 + HB3 LYS 73 OK 33 33 - 100 Peak 2574 from c13no.peaks (2.97, 1.63, 29.69 ppm; 3.57 A): 1 out of 9 assignments used, quality = 0.98: HE3 LYS 76 + HD2 LYS 76 OK 98 98 100 100 2.2-2.8 3.0=100 HB2 HIS 75 - HD2 LYS 76 far 12 98 13 - 3.3-8.0 HE3 LYS 80 - HD2 LYS 76 far 9 90 10 - 2.9-12.9 HE3 LYS 67 - HD2 LYS 76 far 5 97 5 - 2.6-19.2 HD2 ARG 94 - HD2 LYS 76 far 2 98 3 - 3.1-29.6 HB2 HIS 75 - HD2 LYS 276 far 0 98 0 - 5.7-02.7 HG SER 63 - HD2 LYS 76 far 0 98 0 - 6.4-21.4 HE3 LYS 67 - HD2 LYS 276 far 0 97 0 - 8.1-97.5 HB3 HIS 69 - HD2 LYS 76 far 0 86 0 - 8.9-14.7 Reference assignment not found: HE3 LYS 76 - HD3 LYS 76 Violated in 0 structures by 0.00 A. Peak 2575 from c13no.peaks (3.70, 1.91, 32.51 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.65: HA LYS 76 + HB3 LYS 76 OK 65 65 100 100 2.3-3.0 3.0=100 HA LYS 76 - HB2 LYS 80 far 3 53 5 - 4.8-7.8 HA LYS 76 - HB3 LYS 80 far 0 53 0 - 5.3-8.7 HA LYS 76 - HB3 LYS 73 far 0 75 0 - 7.4-8.5 HA LYS 76 - HB3 LYS 276 far 0 65 0 - 8.4-01.8 HA LYS 76 - HB2 LYS 280 far 0 53 0 - 8.6-99.7 HA LYS 76 - HB3 LYS 280 far 0 53 0 - 9.7-99.2 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (4.03, 1.89, 32.38 ppm; 3.24 A): 5 out of 18 assignments used, quality = 0.91: HA LYS 73 + HB3 LYS 73 OK 58 58 100 100 2.5-3.0 3.0=100 * HA LYS 73 + HB3 LYS 76 OK 40 93 63 70 3.7-5.5 2184/3.7=30, 1440=17, 2282/3.0=15, 2682/3.8=14...(9) HA LYS 77 + HB3 LYS 76 OK 34 93 45 81 3.9-5.7 2312/3.7=29, 3.0/824=22, 203/4.8=16, 6.0=16...(13) HA LYS 77 + HB2 LYS 80 OK 26 57 98 47 2.0-4.1 547/4.0=17, 2266=16, 2266/1.8=11, 2691/3.8=5...(8) HA LYS 77 + HB3 LYS 80 OK 22 57 85 45 2.5-5.2 547/4.0=17, 2266/1.8=15, 2266=11, 2691/3.8=5...(6) HA LYS 73 - HB3 LYS 67 far 2 78 3 - 4.4-14.0 HA LYS 77 - HB3 LYS 73 far 0 58 0 - 4.8-8.4 HA LYS 73 - HB2 LYS 80 far 0 57 0 - 5.5-11.2 HA LYS 73 - HB3 LYS 80 far 0 57 0 - 6.7-12.0 HA LYS 73 - HB3 LYS 267 far 0 78 0 - 7.6-01.7 HA LYS 77 - HB3 LYS 67 far 0 78 0 - 8.0-18.1 HA3 GLY 97 - HB3 LYS 273 far 0 40 0 - 8.2-78.2 HA3 GLY 97 - HB3 LYS 73 far 0 40 0 - 8.4-42.5 HA LYS 77 - HB3 LYS 267 far 0 78 0 - 8.5-95.8 HA LYS 77 - HB2 LYS 280 far 0 57 0 - 9.0-04.1 HA LYS 73 - HB3 LYS 276 far 0 93 0 - 9.2-06.6 HA LYS 77 - HB3 LYS 276 far 0 93 0 - 9.6-00.6 HA LYS 77 - HB3 LYS 280 far 0 57 0 - 9.9-03.5 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.85: * HA LYS 76 + HB2 LEU 79 OK 85 86 100 99 3.3-5.8 1656/1.8=86, 2188/3.1=73, 589/4.0=59, ~2203=10 HA LYS 76 - HB2 LEU 279 far 0 86 0 - 6.7-04.6 Violated in 8 structures by 0.11 A. Peak 2579 from c13no.peaks (1.91, 4.13, 58.65 ppm; 3.50 A): 2 out of 17 assignments used, quality = 0.95: HB2 LYS 80 + HA LYS 80 OK 77 77 100 100 2.2-2.8 3.0=100 * HB3 LYS 80 + HA LYS 80 OK 77 77 100 100 2.9-3.0 3.0=100 HB3 LYS 76 - HA LYS 80 far 2 65 3 - 4.9-9.1 HB2 ARG 78 - HA LYS 280 far 1 49 3 - 4.3-03.6 HG3 PRO 37 - HA LYS 80 far 0 77 0 - 6.0-45.6 HB3 GLU 85 - HA LYS 80 far 0 69 0 - 6.3-11.6 HB3 LYS 77 - HA LYS 80 far 0 74 0 - 6.8-8.2 HB2 ARG 78 - HA LYS 80 far 0 49 0 - 7.2-7.6 HB2 LYS 80 - HA LYS 280 far 0 77 0 - 7.2-03.5 HB3 LYS 67 - HA LYS 80 far 0 57 0 - 8.2-21.2 HB3 LYS 73 - HA LYS 80 far 0 76 0 - 8.4-13.8 HB3 LYS 76 - HA LYS 280 far 0 65 0 - 8.7-99.1 HB3 GLU 85 - HA LYS 280 far 0 69 0 - 8.9-98.2 HB3 LYS 80 - HA LYS 280 far 0 77 0 - 8.9-02.9 HB3 LYS 77 - HA LYS 280 far 0 74 0 - 9.5-03.4 HB VAL 102 - HA LYS 80 far 0 47 0 - 9.5-48.3 HB3 LYS 67 - HA LYS 280 far 0 57 0 - 9.7-92.6 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (7.94, 4.13, 58.69 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.84: * H GLN 81 + HA LYS 80 OK 84 84 100 100 3.4-3.5 3.6=100 H GLN 81 - HA LYS 280 far 0 84 0 - 6.5-05.6 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (7.61, 1.54, 25.08 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H LYS 80 - HG2 LYS 80 Peak 2582 from c13no.peaks (4.14, 1.54, 25.08 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA LYS 80 - HG2 LYS 80 Peak 2583 from c13no.peaks (3.00, 1.54, 25.08 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HE3 LYS 80 - HG2 LYS 80 Peak 2584 from c13no.peaks (1.54, 1.54, 25.08 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG2 LYS 80 - HG2 LYS 80 Peak 2585 from c13no.peaks (1.49, 4.13, 58.65 ppm; 4.02 A): 3 out of 13 assignments used, quality = 0.95: HD2 LYS 80 + HA LYS 80 OK 70 71 100 99 2.0-4.4 1.8/729=80, 543/3.0=57, 4.9=53, 3.0/216=37...(15) * HG3 LYS 80 + HA LYS 80 OK 64 64 100 100 2.0-3.8 3.9=100 HG2 LYS 80 + HA LYS 80 OK 56 56 100 100 2.6-3.6 3.9=100 HG2 LYS 76 - HA LYS 80 far 0 61 0 - 6.0-10.8 QB ALA 92 - HA LYS 280 far 0 41 0 - 7.0-55.8 QB ALA 92 - HA LYS 80 far 0 41 0 - 7.2-21.7 HG3 LYS 80 - HA LYS 280 far 0 64 0 - 7.5-01.9 HG2 LYS 80 - HA LYS 280 far 0 56 0 - 7.6-01.5 HG3 LYS 67 - HA LYS 80 far 0 64 0 - 8.5-21.8 HD2 LYS 80 - HA LYS 280 far 0 71 0 - 8.8-02.4 HG3 LYS 67 - HA LYS 280 far 0 64 0 - 9.3-92.0 QB ALA 96 - HA LYS 280 far 0 64 0 - 9.5-50.9 QB ALA 96 - HA LYS 80 far 0 64 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (4.03, 1.91, 32.36 ppm; 2.99 A): 6 out of 21 assignments used, quality = 0.99: HA LYS 73 + HB3 LYS 73 OK 86 87 100 99 2.5-3.0 3.0=99 * HA LYS 77 + HB3 LYS 77 OK 60 60 100 100 2.4-3.0 3.0=100 HA LYS 77 + HB2 LYS 80 OK 43 97 95 47 2.0-4.1 2266=20, 2417/4.0=14, 2266/1.8=9, 2691/3.8=5...(8) HA LYS 73 + HB3 LYS 76 OK 37 97 60 63 3.7-5.5 2184/3.7=25, 1440=24, 2282/3.0=13, 2682/3.8=11...(7) HA LYS 77 + HB3 LYS 80 OK 31 97 75 42 2.5-5.2 2266=14, 2417/4.0=14, 2266/1.8=13, 2691/3.8=5...(6) HA LYS 77 + HB3 LYS 76 OK 30 97 40 77 3.9-5.7 3.0/2263=26, 2312/3.7=24, 2266=15, 203/4.8=13...(13) HA LYS 73 - HB3 LYS 67 far 2 75 3 - 4.4-14.0 HA LYS 73 - HB3 LYS 77 far 1 59 3 - 4.4-7.4 HA LYS 77 - HB3 LYS 73 far 0 87 0 - 4.8-8.4 HA LYS 73 - HB2 LYS 80 far 0 97 0 - 5.5-11.2 HA LYS 73 - HB3 LYS 80 far 0 97 0 - 6.7-12.0 HA LYS 73 - HB3 LYS 267 far 0 75 0 - 7.6-01.7 HA LYS 77 - HB3 LYS 67 far 0 75 0 - 8.0-18.1 HA3 GLY 97 - HB3 LYS 273 far 0 58 0 - 8.2-78.2 HA3 GLY 97 - HB3 LYS 73 far 0 58 0 - 8.4-42.5 HA LYS 77 - HB3 LYS 267 far 0 75 0 - 8.5-95.8 HA LYS 77 - HB2 LYS 280 far 0 97 0 - 9.0-04.1 HA LYS 73 - HB3 LYS 276 far 0 97 0 - 9.2-06.6 HA LYS 77 - HB3 LYS 276 far 0 97 0 - 9.6-00.6 HA LYS 73 - HB3 LYS 277 far 0 59 0 - 9.8-06.6 HA LYS 77 - HB3 LYS 280 far 0 97 0 - 9.9-03.5 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (2.25, 4.14, 57.73 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.48: HB3 GLN 81 + HA GLN 81 OK 48 48 100 100 2.4-3.0 3.0=100 HB3 GLN 81 - HA ARG 78 poor 14 46 80 37 2.8-5.5 1472=14, 3.9/2427=12, 3.0/586=6, 3.0/2214=5...(6) HB3 GLN 81 - HA GLU 91 far 0 62 0 - 6.6-27.6 HB3 PRO 46 - HA GLU 291 far 0 58 0 - 7.0-74.7 HB3 GLN 81 - HA ARG 278 far 0 46 0 - 9.1-09.1 HB3 GLN 81 - HA GLN 281 far 0 48 0 - 9.3-06.9 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (2.25, 4.15, 58.05 ppm; 3.08 A): 1 out of 8 assignments used, quality = 0.93: * HB3 GLN 81 + HA GLN 81 OK 93 93 100 100 2.4-3.0 3.0=100 HB3 GLN 81 - HA GLU 93 far 2 72 3 - 4.2-28.8 HB3 GLN 81 - HA GLU 91 far 0 87 0 - 6.6-27.6 HB3 PRO 46 - HA GLU 291 far 0 82 0 - 7.0-74.7 HB3 GLN 81 - HA GLU 293 far 0 72 0 - 7.1-90.0 HB3 PRO 46 - HA LEU 54 far 0 73 0 - 8.9-20.7 HB3 GLN 81 - HA GLN 281 far 0 93 0 - 9.3-06.9 HB3 PRO 46 - HA LEU 254 far 0 73 0 - 9.4-94.0 Violated in 0 structures by 0.00 A. Peak 2592 from c13no.peaks (7.52, 1.31, 26.52 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.90: * H LEU 45 + HG LEU 45 OK 90 90 100 100 1.9-4.3 1668/3.0=73, 2672/2.1=72, 1579/2.1=61, 785=61...(10) H LEU 45 - HG LEU 245 far 2 90 3 - 5.0-02.6 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (8.47, 2.60, 41.54 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.74: * H ASP 36 + HB3 ASP 36 OK 74 75 100 99 2.1-3.5 113=92, 112/1.8=79, 122/1754=29, 4.8/1756=15 H GLY 99 - HB3 ASP 236 far 0 70 0 - 7.3-49.7 H ASP 36 - HB3 ASP 236 far 0 75 0 - 8.8-12.7 H GLY 99 - HB3 ASP 36 far 0 70 0 - 9.9-60.5 Violated in 0 structures by 0.00 A. Peak 2594 from c13no.peaks (8.02, 2.74, 41.30 ppm; 4.47 A): 0 out of 3 assignments used, quality = 0.00: H ARG 94 + HB2 ASP 244 far 0 71 0 - 8.3-69.5 H ALA 96 + HB2 ASP 244 far 0 91 0 - 8.5-64.4 H LYS 67 + HB2 ASP 244 far 0 50 0 - 8.9-97.3 Violated in 20 structures by 73.12 A. Peak 2595 from c13no.peaks (8.02, 2.68, 41.27 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 2596 from c13no.peaks (0.61, 2.62, 42.19 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.61: * QD2 LEU 45 + HB2 ASP 42 OK 40 48 85 99 1.9-8.5 2597/1.8=74, 2.1/1701=60, 3.1/1704=47, 504/497=35...(8) QD1 LEU 45 + HB2 ASP 42 OK 34 48 73 99 1.9-9.5 2.1/1701=60, ~2597=48, ~1995=48, 3.1/1704=47...(8) QD2 LEU 45 - HB2 ASP 242 far 2 48 5 - 2.9-71.4 QD1 LEU 45 - HB2 ASP 242 far 1 48 3 - 4.0-71.8 QD1 LEU 79 - HB2 ASP 42 far 0 79 0 - 8.7-25.9 Violated in 7 structures by 0.66 A. Peak 2597 from c13no.peaks (0.61, 2.39, 42.19 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.47: * QD2 LEU 45 + HB3 ASP 42 OK 47 55 85 100 1.8-7.6 1995=58, 3.1/1703=51, 3.1/1705=48, ~1701=45...(12) QD2 LEU 45 - HB3 ASP 242 far 3 55 5 - 2.4-72.6 QD1 LEU 79 - HB3 ASP 42 far 0 83 0 - 7.5-26.3 Violated in 8 structures by 0.79 A. Peak 2598 from c13no.peaks (3.56, 3.56, 45.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 48 + HA2 GLY 48 OK 69 69 - 100 HA2 GLY 99 + HA2 GLY 99 OK 68 68 - 100 Peak 2599 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 3 out of 18 assignments used, quality = 0.88: H SER 100 + HA2 GLY 99 OK 67 67 100 100 2.1-3.6 3.6=100 * H GLY 48 + HA2 GLY 48 OK 52 52 100 100 2.3-2.9 3.0=100 H ASP 42 + HA2 GLY 48 OK 23 52 55 79 2.1-15.4 1560=49, 4.6/121=34, 501/1.8=19, 862/3.5=12...(6) H MET 98 - HA2 GLY 99 poor 14 57 73 34 3.8-5.6 6.4=21, 265/7.9=11, 2086/1.8=5 H ASP 42 - HA2 GLY 248 poor 10 52 20 - 2.8-06.1 H GLY 97 - HA2 GLY 299 far 0 41 0 - 5.4-90.4 H GLY 97 - HA2 GLY 99 far 0 41 0 - 5.6-9.2 H GLY 48 - HA2 GLY 248 far 0 52 0 - 5.6-07.3 H SER 100 - HA2 GLY 299 far 0 67 0 - 5.7-91.6 H ALA 95 - HA2 GLY 99 far 0 68 0 - 5.8-16.0 H ALA 95 - HA2 GLY 299 far 0 68 0 - 6.7-87.9 H ASP 42 - HA2 GLY 99 far 0 48 0 - 7.0-62.9 H TYR 87 - HA2 GLY 99 far 0 67 0 - 8.7-29.4 H GLY 48 - HA2 GLY 99 far 0 48 0 - 8.9-58.4 H MET 98 - HA2 GLY 299 far 0 57 0 - 9.2-90.5 H SER 100 - HA2 GLY 48 far 0 72 0 - 9.2-59.5 H THR 68 - HA2 GLY 99 far 0 58 0 - 9.6-47.7 H ASP 42 - HA2 GLY 299 far 0 48 0 - 9.8-52.8 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (7.92, 3.56, 45.64 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.59: * H GLY 49 + HA2 GLY 48 OK 59 59 100 100 2.1-3.5 3.5=100 H GLY 49 - HA2 GLY 248 far 4 59 8 - 5.2-05.8 H THR 64 - HA2 GLY 48 far 0 54 0 - 7.2-17.2 H PHE 70 - HA2 GLY 299 far 0 57 0 - 9.2-69.0 H GLN 81 - HA2 GLY 99 far 0 46 0 - 9.9-39.7 Violated in 0 structures by 0.00 A. Peak 2601 from c13no.peaks (8.50, 3.72, 50.92 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 2602 from c13no.peaks (2.98, 2.98, 30.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HB2 HIS 75 + HB2 HIS 75 OK 90 90 - 100 Peak 2603 from c13no.peaks (1.88, 2.98, 30.85 ppm; 3.54 A): 2 out of 16 assignments used, quality = 0.93: * HB3 HIS 75 + HB2 HIS 75 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LYS 76 + HB2 HIS 75 OK 27 76 48 75 4.2-7.1 3.7/2028=37, 3.0/2645=17, 3.0/2457=15, 6.9=14...(9) HB3 ARG 71 - HB2 HIS 75 poor 17 76 23 - 1.9-8.4 HB3 LYS 67 - HB2 HIS 75 far 4 84 5 - 4.9-10.0 HB3 HIS 75 - HB2 HIS 275 far 2 90 3 - 4.9-06.8 HB2 ARG 78 - HB2 HIS 75 far 0 89 0 - 5.1-8.5 HB3 ARG 71 - HB2 HIS 275 far 0 76 0 - 5.5-07.9 HB3 LYS 67 - HB2 HIS 275 far 0 84 0 - 5.6-02.0 HB3 LYS 77 - HB2 HIS 75 far 0 58 0 - 6.0-8.6 HB3 LEU 54 - HB2 HIS 75 far 0 63 0 - 6.1-16.5 HB3 LYS 73 - HB2 HIS 75 far 0 51 0 - 6.4-8.4 HB3 LYS 73 - HB2 HIS 275 far 0 51 0 - 7.4-05.1 HB3 LEU 66 - HB2 HIS 75 far 0 80 0 - 7.5-12.1 HB VAL 102 - HB2 HIS 275 far 0 90 0 - 7.6-62.8 HB3 LYS 76 - HB2 HIS 275 far 0 76 0 - 7.7-01.2 HB2 ARG 78 - HB2 HIS 275 far 0 89 0 - 8.4-04.5 Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (4.55, 1.31, 26.52 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-3.7 3.7=100 HA LEU 45 - HG LEU 245 far 2 100 3 - 3.7-03.7 HA MET 98 - HG LEU 245 far 0 100 0 - 9.3-58.0 HA TYR 101 - HG LEU 245 far 0 100 0 - 9.9-50.1 Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (1.53, 1.36, 26.70 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.97: HG2 ARG 58 + HG3 ARG 58 OK 97 97 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (3.78, 1.85, 27.79 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.90: HA PHE 70 + HG3 ARG 71 OK 74 76 100 97 3.8-5.8 3.6/1603=64, 627/5.2=36, 2611/1.8=31, 7.2=26...(13) * HA THR 68 + HG3 ARG 71 OK 52 59 90 98 2.0-5.5 1886=63, 1888/2.8=60, 1885/1.8=52, 1887/3.0=47...(8) HA LYS 67 + HG3 ARG 71 OK 23 92 33 76 4.3-8.4 4.8/1886=40, 1979/7.4=23, 2189/8.0=19, 1985/8.0=18...(6) HA THR 68 - HG3 ARG 271 far 1 59 3 - 5.9-11.2 HA PHE 70 - HG3 ARG 271 far 0 76 0 - 8.3-09.1 HA SER 63 - HG3 ARG 71 far 0 64 0 - 9.1-13.9 Violated in 1 structures by 0.01 A. Peak 2611 from c13no.peaks (3.78, 1.70, 27.93 ppm; 4.99 A): 2 out of 6 assignments used, quality = 0.55: * HA THR 68 + HG2 ARG 71 OK 36 38 95 99 2.0-5.8 1888/2.8=68, 1885=65, 1886/1.8=62, 1887/3.0=56...(7) HA PHE 70 + HG2 ARG 71 OK 29 51 58 99 3.5-7.0 3.6/642=75, 5.3/1601=53, 2610/1.8=44, 627/5.2=43...(11) HA LYS 67 - HG2 ARG 71 far 8 65 13 - 5.3-8.8 HA THR 68 - HG2 ARG 271 far 5 38 13 - 4.8-12.7 HA PHE 70 - HG2 ARG 271 far 0 51 0 - 8.7-10.6 HA LYS 67 - HG2 ARG 271 far 0 65 0 - 9.6-08.9 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.10, 1.85, 27.93 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.75: * HB2 ARG 71 + HG3 ARG 71 OK 75 75 100 100 2.4-3.0 3.0=100 HB2 ARG 71 - HG3 ARG 271 far 4 75 5 - 3.5-14.7 HB3 GLN 89 - HG3 ARG 71 far 0 79 0 - 9.0-33.8 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.10, 1.70, 27.93 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.69: * HB2 ARG 71 + HG2 ARG 71 OK 69 69 100 100 2.2-3.0 3.0=100 HB2 ARG 71 - HG2 ARG 271 far 0 69 0 - 5.2-16.2 HB3 GLN 89 - HG2 ARG 71 far 0 72 0 - 8.6-34.0 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (2.95, 1.86, 31.07 ppm; 4.32 A): 0 out of 10 assignments used, quality = 0.00: HB2 HIS 75 + HB3 ARG 71 poor 18 66 28 - 1.9-8.4 HB2 HIS 75 + HB3 ARG 271 far 2 66 3 - 5.5-07.9 HE3 LYS 67 + HB3 ARG 71 far 0 45 0 - 6.4-12.9 HB3 HIS 69 + HB3 ARG 71 far 0 77 0 - 6.5-8.3 HE3 LYS 76 + HB3 ARG 71 far 0 67 0 - 7.2-13.0 HB3 HIS 69 + HB3 ARG 271 far 0 77 0 - 7.8-07.9 HD2 ARG 94 + HB3 ARG 71 far 0 67 0 - 8.2-38.4 HG SER 63 + HB3 ARG 71 far 0 66 0 - 9.0-15.3 HB2 CYS 53 + HB3 ARG 71 far 0 45 0 - 9.4-13.4 HE3 LYS 67 + HB3 ARG 271 far 0 45 0 - 9.9-07.8 Violated in 18 structures by 1.34 A. Peak 2615 from c13no.peaks (7.93, 2.92, 42.47 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: H THR 64 - HB3 ASP 62 Peak 2616 from c13no.peaks (7.52, 4.29, 63.79 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.36: H LEU 45 + HA PRO 43 OK 36 39 95 98 3.1-5.8 789=68, 837/3.6=66, 2153/5.7=32, 784/5.7=28...(10) H LEU 45 - HA PRO 243 far 0 39 0 - 6.4-03.9 Violated in 13 structures by 0.45 A. Peak 2617 from c13no.peaks (7.20, 4.29, 63.79 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2618 from c13no.peaks (7.57, 0.28, 24.36 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 70 + QD1 LEU 66 OK 100 100 100 100 1.7-3.1 141=100, 139/2.1=72, 2.2/160=68, 140/2.1=63...(17) H HIS 69 + QD1 LEU 66 OK 85 87 100 98 3.3-4.3 494=55, 490/1163=51, 495/1905=34, 492/3.1=23...(17) H HIS 69 - QD1 LEU 266 far 0 87 0 - 7.6-69.5 QE PHE 70 - QD1 LEU 266 far 0 100 0 - 8.7-49.5 Violated in 0 structures by 0.00 A. Peak 2619 from c13no.peaks (3.78, 2.98, 30.85 ppm; 5.06 A): 1 out of 8 assignments used, quality = 0.68: * HA PHE 70 + HB2 HIS 75 OK 68 76 90 99 1.8-6.6 527/517=59, 3.0/1506=57, 2456/202=55, 627/629=48...(10) HA LYS 67 - HB2 HIS 75 poor 16 89 30 62 4.9-8.1 2189/1506=34, 261/202=25, 1229=9, 627/629=9 HA THR 68 - HB2 HIS 75 far 5 61 8 - 4.3-9.2 HA THR 68 - HB2 HIS 275 far 2 61 3 - 4.3-04.4 HA LYS 67 - HB2 HIS 275 far 0 89 0 - 6.7-00.7 HA PHE 70 - HB2 HIS 275 far 0 76 0 - 6.9-04.1 HB3 SER 63 - HB2 HIS 75 far 0 93 0 - 8.1-15.9 HA SER 63 - HB2 HIS 75 far 0 65 0 - 8.9-14.6 Violated in 7 structures by 0.46 A. Peak 2620 from c13no.peaks (3.79, 1.88, 30.86 ppm; 4.42 A): 3 out of 29 assignments used, quality = 0.94: HA PHE 70 + HB3 ARG 71 OK 70 79 95 93 4.3-6.0 627/4.7=38, 6.1=37, 2610/3.0=29, 1512/6.6=26...(12) HA PHE 70 + HB3 HIS 75 OK 66 85 83 94 2.7-7.1 2456/4.0=49, 2619/1.8=49, 527/519=39, ~1506=32...(6) HA THR 68 + HB3 ARG 71 OK 42 68 63 99 2.5-6.3 1887/1.8=63, 1888/3.7=56, 1886/3.0=55, 2478/3.8=49...(11) HA LYS 67 - HB3 HIS 75 far 7 92 8 - 4.1-9.2 HB3 SER 63 - HB2 GLU 40 far 6 80 8 - 5.1-27.3 HA LYS 67 - HB3 ARG 71 far 4 86 5 - 5.1-8.3 HA THR 68 - HB3 HIS 75 far 4 74 5 - 3.9-10.1 HA THR 68 - HB3 HIS 275 far 4 74 5 - 5.8-04.6 HA THR 68 - HB3 ARG 271 far 3 68 5 - 3.9-11.5 HA SER 63 - HB2 GLU 40 far 3 67 5 - 5.5-25.9 HA3 GLY 99 - HB3 ARG 94 far 1 28 3 - 5.4-18.0 HA3 GLY 99 - HB2 GLU 40 far 0 47 0 - 6.4-62.8 HA PHE 70 - HB3 HIS 275 far 0 85 0 - 6.9-04.3 HA LYS 67 - HB3 HIS 275 far 0 92 0 - 7.2-00.8 HB3 SER 63 - HB3 ARG 294 far 0 52 0 - 7.4-70.7 HA3 GLY 99 - HB3 ARG 71 far 0 50 0 - 7.7-49.3 HB3 SER 63 - HB3 HIS 75 far 0 91 0 - 8.0-17.3 HA PHE 70 - HB3 ARG 271 far 0 79 0 - 8.1-09.8 HA THR 68 - HB3 ARG 94 far 0 39 0 - 8.1-40.7 HA3 GLY 99 - HB3 ARG 271 far 0 50 0 - 8.2-72.6 HD2 PRO 46 - HB2 GLU 40 far 0 76 0 - 8.6-15.8 HA LYS 67 - HB3 ARG 271 far 0 86 0 - 8.6-07.7 HB3 SER 63 - HB2 GLU 240 far 0 80 0 - 9.1-02.4 HA SER 63 - HB3 HIS 75 far 0 77 0 - 9.2-15.5 HA3 GLY 99 - HB3 HIS 275 far 0 55 0 - 9.3-71.5 HA PHE 70 - HB3 ARG 294 far 0 47 0 - 9.3-79.7 HD2 PRO 46 - HB2 GLU 240 far 0 76 0 - 9.3-09.0 HA PHE 70 - HB3 ARG 94 far 0 47 0 - 9.5-35.9 HA SER 63 - HB3 ARG 294 far 0 42 0 - 9.8-71.4 Violated in 1 structures by 0.02 A. Peak 2621 from c13no.peaks (7.48, 0.28, 24.36 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.89: * HZ PHE 70 + QD1 LEU 66 OK 89 89 100 100 1.8-3.7 160=89, 2.2/141=75, 1901/2.1=69, ~139=45...(9) H LEU 45 - QD1 LEU 66 far 0 73 0 - 8.7-16.7 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.12, 3.11, 37.33 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.87: * HD2 HIS 75 + HB3 PHE 70 OK 87 97 90 100 3.2-7.2 201=100, 287/2.4=89, 2456/3.0=76, 202/1506=49...(6) HD2 HIS 75 - HB3 PHE 270 far 2 97 3 - 4.2-03.2 QD TYR 87 - HB3 PHE 70 far 0 97 0 - 6.9-24.9 HD22 ASN 65 - HB3 PHE 270 far 0 67 0 - 7.3-01.5 QD TYR 87 - HB3 PHE 270 far 0 97 0 - 8.2-67.7 Violated in 5 structures by 0.54 A. Peak 2623 from c13no.peaks (7.12, 0.74, 25.12 ppm; 4.33 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HD2 HIS 75 - QD2 LEU 79 Peak 2624 from c13no.peaks (7.12, 0.63, 23.10 ppm; 5.35 A): 1 out of 6 assignments used, quality = 0.73: * HD2 HIS 75 + QD1 LEU 79 OK 73 97 75 100 3.1-8.2 265/2.1=96, 266=78, 4.2/46=63, 6.4/2203=12 QD TYR 87 - QD1 LEU 79 far 12 98 13 - 3.1-16.9 QD TYR 87 - QD1 LEU 279 far 7 98 8 - 2.9-43.3 HD2 HIS 75 - QD1 LEU 279 far 2 97 3 - 6.2-70.8 HD22 ASN 65 - QD1 LEU 279 far 2 77 3 - 6.5-60.3 HD22 ASN 65 - QD1 LEU 79 far 0 77 0 - 7.5-17.8 Violated in 5 structures by 0.41 A. Peak 2625 from c13no.peaks (1.03, 1.62, 31.83 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QG2 ILE 61 - HB2 PRO 46 Peak 2626 from c13no.peaks (1.03, 2.21, 31.83 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: QG2 ILE 61 - HB3 PRO 46 Peak 2627 from c13no.peaks (4.72, 1.99, 39.17 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.84: HA PHE 60 + HB ILE 61 OK 78 81 100 97 4.8-5.8 3.6/454=55, 2628/2.1=53, 6.5=36, 887/4.4=36...(10) HA PHE 60 + HB ILE 261 OK 27 81 40 85 1.7-01.8 3.0/325=38, 2628/2.1=18, 2629/2.9=17, 3.6/1579=17...(14) HA TYR 59 - HB ILE 261 poor 18 80 35 65 5.0-99.9 3.6/325=34, 2.9/1766=17, 2.9/1769=17, 6.9/1579=7...(8) HA ASN 38 - HB ILE 61 far 6 82 8 - 2.4-22.3 HA TYR 59 - HB ILE 61 far 0 80 0 - 7.2-9.5 Violated in 12 structures by 0.44 A. Peak 2628 from c13no.peaks (4.72, 1.03, 18.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: * HA PHE 60 + QG2 ILE 61 OK 99 100 100 99 2.9-4.0 3.6/453=53, 2627/2.1=43, 3.0/2635=41, 6.1=38...(17) HA PHE 60 + QG2 ILE 261 OK 32 100 40 81 1.8-68.4 ~325=22, 3.6/453=17, 2629/3.2=15, 2627/2.1=15...(16) HA TYR 59 - QG2 ILE 261 poor 12 100 25 46 4.1-66.8 ~1766=10, 2627/2.1=10, ~1769=10, 5.7/2635=8...(10) HA ASN 38 - QG2 ILE 61 far 5 95 5 - 3.8-19.4 HA TYR 59 - QG2 ILE 61 far 0 100 0 - 6.0-7.2 Violated in 1 structures by 0.03 A. Peak 2629 from c13no.peaks (4.72, 1.33, 27.56 ppm; 5.05 A): 2 out of 6 assignments used, quality = 0.80: * HA PHE 60 + HG13 ILE 61 OK 69 100 70 99 3.8-7.1 3.6/456=64, 2628/3.2=52, 2627/3.0=47, 887/883=39...(11) HA PHE 60 + HG13 ILE 261 OK 35 100 43 83 1.7-04.0 5.6/276=25, ~325=24, 2628/3.2=17, 3.6/1590=17...(12) HA TYR 59 - HG13 ILE 261 poor 12 99 25 47 3.9-02.0 ~1766=11, 2627/2.9=11, ~1769=11, 6.2/111=9...(8) HA ASN 38 - HG13 ILE 61 far 2 94 3 - 5.1-23.0 HA TYR 59 - HG13 ILE 61 far 0 99 0 - 8.1-10.6 HA ASN 38 - HG2 ARG 94 far 0 94 0 - 9.3-59.9 Violated in 8 structures by 0.32 A. Peak 2630 from c13no.peaks (4.22, 3.85, 66.75 ppm; 4.01 A): 0 out of 11 assignments used, quality = 0.00: HA VAL 84 + HA THR 264 far 2 75 3 - 4.9-86.2 HA GLN 89 + HA THR 64 far 0 88 0 - 6.5-36.8 HA VAL 84 + HA THR 64 far 0 75 0 - 7.0-29.9 HA HIS 69 + HA THR 264 far 0 58 0 - 7.5-06.5 HA ARG 94 + HA THR 264 far 0 97 0 - 7.9-75.8 HA ALA 95 + HA THR 64 far 0 92 0 - 8.4-44.2 HA HIS 69 + HA THR 64 far 0 58 0 - 8.7-11.0 HA ALA 92 + HA THR 64 far 0 83 0 - 8.7-41.1 HA3 GLY 47 + HA THR 64 far 0 70 0 - 8.8-22.1 HA ALA 95 + HA THR 264 far 0 92 0 - 9.2-72.7 HB3 SER 72 + HA THR 64 far 0 97 0 - 9.8-15.2 Violated in 20 structures by 4.50 A. Peak 2631 from c13no.peaks (2.96, 3.85, 66.78 ppm; 4.42 A): 2 out of 11 assignments used, quality = 0.76: * HG SER 63 + HA THR 64 OK 55 96 100 57 3.2-4.4 ~249=34, 7.1=24, ~235=8, 824/1881=7 HE3 LYS 67 + HA THR 64 OK 46 83 70 80 2.0-7.0 3.7/1881=58, 4.9/1880=49, 2675/6.2=3 HE3 LYS 67 - HA THR 264 far 0 83 0 - 6.9-10.6 HG SER 63 - HA THR 264 far 0 96 0 - 6.9-09.1 HD2 ARG 58 - HA THR 264 far 0 88 0 - 7.1-07.0 HB3 HIS 69 - HA THR 64 far 0 95 0 - 7.9-9.2 HE3 LYS 76 - HA THR 64 far 0 96 0 - 8.4-20.1 HB2 HIS 75 - HA THR 64 far 0 96 0 - 8.6-13.9 HE3 LYS 80 - HA THR 264 far 0 68 0 - 8.9-94.2 HB3 HIS 69 - HA THR 264 far 0 95 0 - 9.2-05.1 HB2 TYR 59 - HA THR 264 far 0 95 0 - 9.6-03.0 Violated in 1 structures by 0.00 A. Peak 2632 from c13no.peaks (3.95, 1.33, 27.56 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.83: * HA ILE 61 + HG13 ILE 61 OK 83 83 100 100 2.7-4.2 4.1=100 HA ILE 61 - HG13 ILE 261 poor 17 83 20 - 3.8-04.2 HA2 GLY 49 - HG13 ILE 261 far 0 85 0 - 6.2-06.0 HA2 GLY 49 - HG13 ILE 61 far 0 85 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (4.10, 1.03, 18.28 ppm; 4.39 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 62 + QG2 ILE 61 OK 99 100 100 100 4.0-5.7 2.9/1574=55, 2160/196=46, 5.9=42, 1583/3.2=40...(18) HA2 GLY 47 + QG2 ILE 61 OK 50 91 58 94 2.0-13.7 2555/3.2=66, ~2413=45, 2078/2634=43, 2160/196=23...(6) HA ASP 62 - QG2 ILE 261 far 10 100 10 - 4.6-69.4 HA2 GLY 47 - QG2 ILE 261 far 9 91 10 - 3.0-68.1 HA HIS 75 - QG2 ILE 261 far 0 95 0 - 7.8-59.7 HA ARG 78 - QG2 ILE 261 far 0 68 0 - 9.8-55.2 Violated in 6 structures by 0.15 A. Peak 2634 from c13no.peaks (4.39, 1.03, 18.28 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.28: * HA PRO 46 + QG2 ILE 61 OK 28 99 43 66 2.9-12.4 2162/196=59, 5.2/2636=17 HA PRO 46 - QG2 ILE 261 far 2 99 3 - 4.5-69.5 HA PRO 86 - QG2 ILE 261 far 0 94 0 - 8.7-48.1 HA GLU 90 - QG2 ILE 261 far 0 100 0 - 8.7-41.7 Violated in 16 structures by 2.86 A. Peak 2635 from c13no.peaks (3.08, 1.03, 18.25 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.98: HB3 PHE 60 + QG2 ILE 61 OK 96 97 100 99 2.5-5.2 879/4.4=62, 458/4.0=59, 3.0/2628=51, 6.9/196=36...(17) HB3 PHE 60 + QG2 ILE 261 OK 33 97 43 79 1.9-67.1 3.0/2628=17, 458/453=16, 2270/1574=13, 6.2/9=11...(17) HB2 TYR 101 - QG2 ILE 61 far 0 88 0 - 7.5-53.1 Violated in 2 structures by 0.02 A. Peak 2636 from c13no.peaks (4.07, 1.03, 18.28 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.81: HA ASP 62 + QG2 ILE 61 OK 65 65 100 100 4.0-5.7 2.9/1574=55, 5.9=41, 6.2/196=34, ~885=33...(17) HA2 GLY 47 + QG2 ILE 61 OK 46 90 58 88 2.0-13.7 2555/3.2=52, ~2413=45, 5.2/2634=37, ~707=17...(6) HA2 GLY 47 - QG2 ILE 261 far 9 90 10 - 3.0-68.1 HA ASP 62 - QG2 ILE 261 far 7 65 10 - 4.6-69.4 Violated in 6 structures by 0.16 A. Peak 2637 from c13no.peaks (0.95, 4.10, 52.55 ppm; 4.99 A): 2 out of 10 assignments used, quality = 0.97: * QD1 ILE 61 + HA ASP 62 OK 96 96 100 100 3.3-5.1 2159/2.9=72, 2160=63, 2.1/1583=60, 2163/2.9=57...(18) QD1 LEU 50 + HA ASP 62 OK 21 90 68 35 3.3-7.1 8.6/2144=20, 10/5.4=10, ~883=4, 1876/8.4=2...(6) HG LEU 66 - HA ASP 62 poor 20 92 28 79 5.3-8.3 1647/5.4=36, 3.0/2638=27, 1895/8.4=20, 1900/724=19...(7) QD1 ILE 61 - HA ASP 262 far 7 96 8 - 5.2-69.5 QG2 VAL 84 - HA ASP 262 far 2 100 3 - 6.2-51.6 HB2 ARG 58 - HA ASP 262 far 0 94 0 - 6.5-02.5 QD1 LEU 50 - HA ASP 262 far 0 90 0 - 7.3-68.0 HG LEU 66 - HA ASP 262 far 0 92 0 - 7.5-99.4 QG2 VAL 84 - HA ASP 62 far 0 100 0 - 9.6-28.0 HB2 ARG 58 - HA ASP 62 far 0 94 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (1.01, 4.10, 52.55 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.98: * QG2 ILE 61 + HA ASP 62 OK 90 90 100 100 4.0-5.7 5.9=63, 1574/2.9=57, 3.2/1583=52, 3.1/2160=52...(19) HB2 LEU 66 + HA ASP 62 OK 76 98 95 81 4.4-6.4 1966/5.4=50, 878/2.9=29, 4.1/724=21, 112/8.4=11...(7) QG2 ILE 61 - HA ASP 262 poor 20 90 35 63 4.6-69.4 1574/3.0=16, 453/6.2=11, 9/5.4=10, ~1578=10...(12) HB2 LEU 66 - HA ASP 262 far 0 98 0 - 7.7-00.1 Violated in 2 structures by 0.03 A. Peak 2640 from c13no.peaks (7.08, 0.92, 26.65 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 60 + HG LEU 66 OK 95 95 100 100 1.8-4.3 113/2.1=96, 2.2/157=71, 110/3.0=68, 2.5/1895=62...(21) QD PHE 60 - HG LEU 266 far 0 95 0 - 7.7-79.7 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (4.72, 0.92, 26.65 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.84: HA TYR 59 + HG LEU 66 OK 66 95 80 87 3.6-7.4 746/737=62, 6.2/2640=35, 5.7/1895=34, 8.3/157=15 HA PHE 60 + HG LEU 66 OK 52 96 55 99 4.7-7.2 3.7/2640=61, 3.0/1895=60, ~1878=42, ~2281=41...(9) HA PHE 60 - HG LEU 266 far 0 96 0 - 7.1-99.4 HA ASN 38 - HG LEU 66 far 0 87 0 - 9.2-26.8 Violated in 14 structures by 0.50 A. Peak 2642 from c13no.peaks (4.76, 0.92, 26.65 ppm; 4.76 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + HG LEU 66 far 0 63 0 - 9.2-26.8 Violated in 20 structures by 14.25 A. Peak 2643 from c13no.peaks (5.00, 0.92, 26.65 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.81: HA CYS 53 + HG LEU 66 OK 81 81 100 100 3.3-5.0 3.0/761=71, ~2239=47, ~764=47, ~2235=44...(12) Violated in 6 structures by 0.06 A. Peak 2645 from c13no.peaks (2.97, 3.71, 60.31 ppm; 4.82 A): 2 out of 12 assignments used, quality = 0.96: HE3 LYS 76 + HA LYS 76 OK 79 79 100 100 4.4-6.1 3.0/2683=71, 3.9/170=71, 2261/3.6=68, 3.9/169=43...(16) HB2 HIS 75 + HA LYS 76 OK 79 79 100 100 3.9-5.6 2028/3.0=76, ~2388=53, 202/1964=52, 517/5.8=46...(13) HE3 LYS 67 - HA LYS 76 far 13 74 18 - 4.2-17.6 HE3 LYS 80 - HA LYS 76 far 3 64 5 - 6.0-11.3 HG SER 63 - HA LYS 76 far 2 79 3 - 3.8-19.7 HD2 ARG 94 - HA LYS 76 far 2 79 3 - 6.2-32.0 HE3 LYS 67 - HA LYS 276 far 2 74 3 - 3.7-96.2 HE3 LYS 76 - HA LYS 276 far 0 79 0 - 8.3-02.7 HB2 HIS 75 - HA LYS 276 far 0 79 0 - 8.6-03.3 HB3 HIS 69 - HA LYS 76 far 0 69 0 - 9.2-13.2 HG SER 63 - HA LYS 276 far 0 79 0 - 9.4-94.6 HB3 HIS 69 - HA LYS 276 far 0 69 0 - 9.9-96.4 Violated in 2 structures by 0.01 A. Peak 2646 from c13no.peaks (0.64, 0.64, 25.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 Peak 2647 from c13no.peaks (2.60, 1.31, 26.52 ppm; 5.22 A): 2 out of 6 assignments used, quality = 0.88: HB2 ASP 42 + HG LEU 45 OK 79 96 83 100 1.9-10.5 ~2597=74, ~1995=73, 1996/2.1=70, 1704/3.0=69...(10) HB3 TYR 59 + HG LEU 45 OK 43 57 75 100 1.7-16.0 ~93=62, 1.8/822=57, ~94=50, ~2671=48...(14) HB3 TYR 59 - HG LEU 245 poor 11 57 20 - 3.3-05.2 HB2 ASP 42 - HG LEU 245 far 5 96 5 - 5.3-04.6 HB3 ASP 36 - HG LEU 245 far 0 100 0 - 7.4-07.2 HB3 ASP 36 - HG LEU 45 far 0 100 0 - 9.1-17.0 Violated in 4 structures by 0.20 A. Peak 2648 from c13no.peaks (7.28, 0.94, 26.65 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: H ARG 58 + HG LEU 66 far 0 75 0 - 5.7-7.5 H LEU 50 + HG LEU 66 far 0 99 0 - 7.0-9.8 QE PHE 41 + HG LEU 66 far 0 91 0 - 7.9-20.5 HZ PHE 41 + HG LEU 66 far 0 95 0 - 9.4-23.9 Violated in 20 structures by 2.33 A. Peak 2649 from c13no.peaks (7.60, 0.94, 26.65 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H HIS 69 + HG LEU 66 far 4 88 5 - 5.4-6.7 Violated in 20 structures by 2.30 A. Peak 2650 from c13no.peaks (8.71, 1.44, 34.45 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: * H CYS 53 + HB3 ARG 52 OK 95 95 100 100 2.6-4.4 755=97, 756/1.8=77, 751/3.0=76, 760/2.9=60...(11) H ARG 52 + HB3 ARG 52 OK 65 65 100 100 2.3-4.0 4.0=100 HD21 ASN 65 - HB3 ARG 252 far 0 87 0 - 9.1-01.0 HD21 ASN 65 - HB3 ARG 52 far 0 87 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (8.67, 1.44, 34.45 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.95: * H ARG 52 + HB3 ARG 52 OK 95 95 100 100 2.3-4.0 4.0=100 HD21 ASN 65 - HB3 ARG 252 far 0 80 0 - 9.1-01.0 HD21 ASN 65 - HB3 ARG 52 far 0 80 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (8.67, 1.60, 34.45 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.94: * H ARG 52 + HB2 ARG 52 OK 94 94 100 100 2.4-3.7 4.0=100 HD21 ASN 65 - HB2 ARG 52 far 0 80 0 - 8.5-13.9 HD21 ASN 65 - HB2 ARG 252 far 0 80 0 - 8.6-02.0 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.89, 52.86 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.72: * HA LEU 54 + HA ALA 57 OK 72 91 100 79 2.7-3.8 2654/2.1=43, 2418/2.9=36, 6.9/2143=18, ~1722=15...(6) HA ALA 55 - HA ALA 57 far 2 94 3 - 5.1-6.7 HB THR 68 - HA ALA 57 far 0 90 0 - 9.7-15.8 HA LEU 50 - HA ALA 57 far 0 92 0 - 9.9-14.0 Violated in 1 structures by 0.03 A. Peak 2654 from c13no.peaks (4.16, 1.40, 16.61 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.66: * HA LEU 54 + QB ALA 57 OK 57 62 100 91 3.0-4.5 2653/2.1=68, 2418/2.9=38, 3.0/1722=28, 3.0/398=17...(7) HA ALA 55 + QB ALA 57 OK 22 69 48 68 4.5-6.2 3.6/443=30, ~801=27, 7.2=18, 6.1/1722=12...(6) HA GLU 91 - QB ALA 57 far 0 78 0 - 7.7-33.6 HB THR 64 - QB ALA 257 far 0 60 0 - 8.8-67.1 HB THR 68 - QB ALA 57 far 0 60 0 - 9.0-14.9 HA LEU 50 - QB ALA 57 far 0 90 0 - 9.6-12.9 Violated in 2 structures by 0.05 A. Peak 2655 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + HB2 ARG 52 far 0 64 0 - 8.1-27.3 Violated in 20 structures by 12.36 A. Peak 2656 from c13no.peaks (3.10, 0.28, 24.36 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PHE 60 + QD1 LEU 66 OK 100 100 100 100 3.2-4.7 2.5/113=91, 1878=73, 1.8/2281=63, 4.4/158=56...(15) HB3 PHE 70 + QD1 LEU 66 OK 83 89 95 99 3.8-6.0 2.4/256=72, 4.4/141=57, ~172=48, 5.8/160=38...(11) HB3 PHE 60 - QD1 LEU 266 far 0 100 0 - 7.0-67.2 HE3 LYS 73 - QD1 LEU 66 far 0 60 0 - 9.3-15.7 Violated in 1 structures by 0.00 A. Peak 2659 from c13no.peaks (7.29, 3.56, 45.64 ppm; 4.51 A): 3 out of 14 assignments used, quality = 0.75: H LEU 50 + HA2 GLY 48 OK 53 73 83 88 3.1-6.3 863/3.5=68, 6.6=32, 599/8.5=15, 596/8.5=15...(6) QE PHE 41 + HA2 GLY 48 OK 32 66 55 87 2.1-14.4 2.2/121=78, 6.7/1560=27, 279/8.5=13, 2104/8.5=5 HZ PHE 41 + HA2 GLY 48 OK 22 69 50 64 3.0-16.5 3.8/121=58, 8.4/1560=15 HZ PHE 41 - HA2 GLY 248 poor 14 69 20 - 4.1-04.5 QE PHE 41 - HA2 GLY 248 poor 13 66 20 - 2.0-83.2 H LEU 50 - HA2 GLY 248 far 4 73 5 - 5.1-03.2 H ARG 58 - HA2 GLY 99 far 0 39 0 - 6.7-55.1 QE PHE 41 - HA2 GLY 299 far 0 61 0 - 7.0-32.4 H LEU 50 - HA2 GLY 99 far 0 68 0 - 8.5-54.1 HZ PHE 41 - HA2 GLY 299 far 0 64 0 - 8.8-47.9 H ARG 58 - HA2 GLY 248 far 0 42 0 - 9.5-96.8 QE PHE 41 - HA2 GLY 99 far 0 61 0 - 9.6-52.7 H LEU 50 - HA2 GLY 299 far 0 68 0 - 9.7-54.5 HZ PHE 41 - HA2 GLY 99 far 0 64 0 - 9.8-60.2 Violated in 6 structures by 0.33 A. Peak 2660 from c13no.peaks (7.20, 2.34, 32.50 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 2662 from c13no.peaks (7.31, 2.34, 32.46 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.97: QE PHE 41 + HB2 PRO 43 OK 85 86 100 99 1.9-4.1 127/2.3=76, 2.2/145=54, ~142=51, 2.2/123=40...(9) HZ PHE 41 + HB2 PRO 43 OK 79 80 100 99 2.0-5.2 142/2.3=68, 145=62, ~127=54, 2043/1.8=32...(7) QE PHE 41 - HB2 PRO 243 far 4 86 5 - 1.9-83.6 HZ PHE 41 - HB2 PRO 243 far 4 80 5 - 3.8-06.8 H LEU 50 - HB2 PRO 43 far 2 67 3 - 6.0-18.9 H LEU 50 - HB2 PRO 243 far 0 67 0 - 6.3-99.1 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (8.80, 0.80, 23.15 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.98: * H HIS 51 + QD2 LEU 50 OK 98 98 100 100 3.7-4.6 437=98, 3.6/2385=87, 431/3.1=73, 429/596=63...(10) H ILE 61 - QD2 LEU 50 poor 20 99 20 - 2.7-11.3 H HIS 51 - QD2 LEU 250 far 5 98 5 - 1.8-69.6 H ILE 61 - QD2 LEU 250 far 2 99 3 - 5.7-71.0 H ASN 65 - QD2 LEU 50 far 0 69 0 - 7.4-11.8 H ASN 65 - QD2 LEU 250 far 0 69 0 - 9.1-67.4 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (4.55, 0.58, 23.10 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.7-3.6 379=100, 3.0/783=45, 2065/2062=40, 3.8/2055=37...(11) HA ARG 58 - QD1 LEU 45 poor 13 60 23 - 3.0-17.4 HA ARG 58 - QD1 LEU 245 far 3 60 5 - 4.6-68.2 HA LEU 45 - QD1 LEU 245 far 2 100 3 - 1.9-71.1 HA MET 98 - QD1 LEU 245 far 0 100 0 - 6.3-31.3 HA TYR 101 - QD1 LEU 245 far 0 100 0 - 8.5-25.2 HA MET 98 - QD1 LEU 45 far 0 100 0 - 8.9-48.3 HA TYR 101 - QD1 LEU 45 far 0 100 0 - 9.6-51.8 Violated in 2 structures by 0.03 A. Peak 2666 from c13no.peaks (3.79, 0.58, 23.10 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.99: * HD2 PRO 46 + QD1 LEU 45 OK 99 99 100 100 1.8-3.7 2055=92, 1.8/2062=77, 3.8/379=61, 2056/3.1=59...(10) HD2 PRO 46 - QD1 LEU 245 far 7 99 8 - 4.1-71.8 HA3 GLY 99 - QD1 LEU 245 far 1 60 3 - 5.5-28.6 HA SER 63 - QD1 LEU 45 far 0 85 0 - 7.2-15.1 HA SER 63 - QD1 LEU 245 far 0 85 0 - 7.6-68.6 HA THR 68 - QD1 LEU 245 far 0 81 0 - 7.7-65.1 HA3 GLY 99 - QD1 LEU 45 far 0 60 0 - 8.2-49.1 HB3 SER 63 - QD1 LEU 45 far 0 100 0 - 8.3-15.4 HB3 SER 63 - QD1 LEU 245 far 0 100 0 - 8.8-68.9 HA LYS 67 - QD1 LEU 245 far 0 100 0 - 9.2-64.7 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (3.21, 0.58, 23.10 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.98: * HD3 PRO 46 + QD1 LEU 45 OK 98 98 100 100 2.1-4.3 2062=92, 1.8/2055=83, 2065/379=69, 2061/3.1=63...(13) HD3 ARG 58 - QD1 LEU 45 poor 17 63 28 - 4.2-15.3 HD3 PRO 46 - QD1 LEU 245 far 7 98 8 - 3.4-71.6 HD3 ARG 58 - QD1 LEU 245 far 6 63 10 - 4.8-69.2 Violated in 2 structures by 0.01 A. Peak 2668 from c13no.peaks (0.58, 0.58, 23.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 Peak 2669 from c13no.peaks (1.30, 0.58, 23.10 ppm; 3.53 A): 1 out of 8 assignments used, quality = 0.98: * HG LEU 45 + QD1 LEU 45 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 58 - QD1 LEU 45 far 4 60 8 - 4.5-17.3 HG13 ILE 61 - QD1 LEU 245 far 4 76 5 - 4.0-72.5 HB3 LEU 50 - QD1 LEU 245 far 0 94 0 - 5.1-71.4 HG LEU 45 - QD1 LEU 245 far 0 98 0 - 5.4-71.4 HB3 LEU 50 - QD1 LEU 45 far 0 94 0 - 6.0-13.9 HG13 ILE 61 - QD1 LEU 45 far 0 76 0 - 6.4-11.8 HB3 ARG 58 - QD1 LEU 245 far 0 60 0 - 6.6-67.4 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (6.70, 0.58, 23.10 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.76: * QE TYR 59 + QD1 LEU 45 OK 76 98 78 100 2.1-14.4 281/2.1=83, 2.2/93=75, 228=68, ~94=41...(6) QE PHE 60 - QD1 LEU 45 far 10 68 15 - 3.7-13.6 QE TYR 59 - QD1 LEU 245 poor 8 98 30 26 2.0-52.9 2.2/2671=7, 281/2.1=6, ~2008=5, 228=4...(6) QE PHE 60 - QD1 LEU 245 far 2 68 3 - 5.7-48.8 Violated in 8 structures by 1.62 A. Peak 2671 from c13no.peaks (7.05, 0.58, 23.10 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.71: * QD TYR 59 + QD1 LEU 45 OK 71 89 80 100 1.9-13.1 2.2/2670=75, 93=74, ~281=65, 94/3.1=64...(13) QD PHE 60 - QD1 LEU 45 poor 13 65 20 - 3.9-12.1 QD TYR 59 - QD1 LEU 245 poor 9 89 30 31 1.9-51.6 2008/2.1=8, 2.2/2670=8, 93=6, 94/3.1=5...(6) QD PHE 60 - QD1 LEU 245 far 3 65 5 - 5.2-49.8 Violated in 5 structures by 1.25 A. Peak 2672 from c13no.peaks (7.52, 0.58, 23.10 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.93: * H LEU 45 + QD1 LEU 45 OK 93 93 100 100 1.8-4.2 4.6=89, 3.0/379=83, 2592/2.1=74, 1668/3.1=72...(11) H LEU 45 - QD1 LEU 245 far 7 93 8 - 3.1-70.1 Violated in 0 structures by 0.00 A. Peak 2674 from c13no.peaks (8.34, 2.98, 30.85 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: HE1 HIS 69 + HB2 HIS 75 far 13 85 15 - 4.4-12.9 Violated in 20 structures by 4.93 A. Peak 2675 from c13no.peaks (2.97, 3.92, 62.99 ppm; 4.73 A): 1 out of 11 assignments used, quality = 0.65: * HG SER 63 + HB2 SER 63 OK 65 65 100 100 2.1-2.8 2.8=100 HE3 LYS 67 - HB2 SER 63 lone 8 59 78 17 3.0-7.7 2631/6.2=16 HD2 ARG 58 - HB2 SER 263 far 0 47 0 - 7.0-06.4 HG SER 63 - HB2 SER 263 far 0 65 0 - 7.0-06.1 HD2 ARG 52 - HB2 SER 63 far 0 65 0 - 7.5-14.5 HB2 HIS 75 - HB2 SER 63 far 0 65 0 - 8.4-16.7 HB3 HIS 69 - HB2 SER 63 far 0 57 0 - 8.6-10.8 HE3 LYS 76 - HB2 SER 63 far 0 65 0 - 8.7-22.9 HB2 TYR 59 - HB2 SER 63 far 0 57 0 - 8.8-14.7 HB2 TYR 59 - HB2 SER 263 far 0 57 0 - 9.7-02.3 HE3 LYS 67 - HB2 SER 263 far 0 59 0 - 9.8-07.5 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (8.50, 4.22, 66.13 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.91: H ASP 74 + HB3 SER 72 OK 71 79 100 90 2.7-4.6 1521/4.6=57, 2308/6.5=36, 522/526=31, 7.3=29...(6) H ASP 74 + HB2 SER 72 OK 70 78 100 90 3.3-5.6 1521/4.6=57, 2308/6.5=36, 522/526=30, 7.3=29...(6) H ASP 74 - HB2 SER 272 far 0 78 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 2678 from c13no.peaks (4.40, 2.98, 42.51 ppm; 3.66 A): 0 out of 25 assignments used, quality = 0.00: HA ASP 74 - HE3 LYS 76 poor 9 78 40 29 3.3-6.3 833/2261=18, 6.4/609=6, 7.8/2645=5, 6.2/642=2 HA SER 83 - HE3 LYS 80 far 5 100 5 - 4.1-10.1 HA PRO 86 - HE3 LYS 80 far 2 100 3 - 2.9-16.1 HA GLU 90 - HE3 LYS 80 far 2 91 3 - 2.1-24.1 HA PRO 86 - HE3 LYS 67 far 2 91 3 - 5.2-32.6 HA PRO 86 - HE3 LYS 76 far 2 81 3 - 5.0-18.9 HA PRO 37 - HE3 LYS 76 far 1 46 3 - 4.8-39.6 HA PRO 86 - HE3 LYS 267 far 0 91 0 - 5.3-83.4 HA PRO 86 - HE3 LYS 280 far 0 100 0 - 5.7-99.6 HA ARG 71 - HE3 LYS 76 far 0 57 0 - 6.2-11.1 HA ASP 74 - HE3 LYS 80 far 0 98 0 - 6.3-11.7 HA GLU 90 - HE3 LYS 280 far 0 91 0 - 6.4-92.5 HA SER 83 - HE3 LYS 280 far 0 100 0 - 6.6-00.4 HA ARG 71 - HE3 LYS 67 far 0 65 0 - 6.7-11.7 HA GLU 90 - HE3 LYS 76 far 0 69 0 - 6.8-28.7 HA GLU 90 - HE3 LYS 67 far 0 79 0 - 7.0-34.5 HA SER 83 - HE3 LYS 76 far 0 81 0 - 7.4-14.5 HA PRO 37 - HE3 LYS 67 far 0 54 0 - 7.7-31.7 HA SER 83 - HE3 LYS 267 far 0 91 0 - 8.2-92.9 HA ASP 74 - HE3 LYS 276 far 0 78 0 - 8.3-07.4 HA ASP 74 - HE3 LYS 67 far 0 88 0 - 8.7-17.3 HA ASP 74 - HE3 LYS 267 far 0 88 0 - 9.1-98.3 HA PRO 86 - HE3 LYS 276 far 0 81 0 - 9.2-95.0 HA SER 83 - HE3 LYS 67 far 0 91 0 - 9.2-27.7 HA ARG 71 - HE3 LYS 276 far 0 57 0 - 9.3-04.2 Violated in 18 structures by 1.07 A. Peak 2679 from c13no.peaks (4.77, 2.98, 42.51 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2680 from c13no.peaks (7.65, 1.63, 29.57 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.83: H LYS 76 + HD2 LYS 76 OK 83 83 100 100 1.9-4.5 612/3.0=70, 1922/3.0=62, 3.0/2683=61, 608/1.8=44...(18) HE21 GLN 89 - HD2 LYS 276 far 1 58 3 - 4.7-90.7 HE21 GLN 89 - HD2 LYS 76 far 0 58 0 - 6.2-28.2 H LYS 76 - HD2 LYS 276 far 0 83 0 - 7.5-04.7 Reference assignment not found: H LYS 76 - HD3 LYS 76 Violated in 16 structures by 0.07 A. Peak 2681 from c13no.peaks (7.12, 1.68, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.90: * HD2 HIS 75 + HG3 LYS 76 OK 90 90 100 100 2.1-5.4 217/1.8=94, 260=65, 1964/4.1=64, 615/1922=53...(9) QD TYR 87 - HG3 LYS 76 far 5 91 5 - 5.2-20.6 HD2 HIS 75 - HG3 LYS 276 far 2 90 3 - 6.1-02.4 QD TYR 87 - HG3 LYS 276 far 0 91 0 - 8.1-71.7 Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (4.03, 1.63, 29.57 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.90: HA LYS 73 + HD2 LYS 76 OK 72 88 100 82 2.0-5.3 2184/2680=52, 2282/3.0=26, 2282/1.8=20, 1440/3.8=18...(7) HA LYS 77 + HD2 LYS 76 OK 65 88 75 99 2.6-6.9 203/3.0=51, 2312/2680=49, 4.9/2683=44, ~2261=35...(13) HA LYS 77 - HD2 LYS 276 far 0 88 0 - 9.8-02.7 Reference assignment not found: HA LYS 73 - HD3 LYS 76 Violated in 3 structures by 0.01 A. Peak 2683 from c13no.peaks (3.71, 1.63, 29.57 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.72: HA LYS 76 + HD2 LYS 76 OK 72 72 100 100 3.7-4.7 170/3.0=78, 5.0=74, 3.0/2680=66, 169/3.0=47...(18) HA LYS 76 - HD2 LYS 276 far 0 72 0 - 7.8-02.9 Reference assignment not found: HA LYS 76 - HD3 LYS 76 Violated in 11 structures by 0.07 A. Peak 2684 from c13no.peaks (8.30, 1.72, 29.57 ppm; 4.45 A): 2 out of 15 assignments used, quality = 1.00: * H LYS 77 + HD3 LYS 77 OK 99 100 100 100 3.9-5.1 830/3.0=67, 1932/3.0=65, 3.0/2691=52, 833/2685=52...(12) H LYS 77 + HD3 LYS 76 OK 54 55 100 99 1.9-5.8 2261/3.0=66, 1923/3.0=56, 2263/3.8=41, 1926/3.0=40...(14) H LYS 77 - HD3 LYS 80 poor 16 66 25 - 4.1-9.5 HE1 HIS 75 - HD3 LYS 76 far 4 50 8 - 3.0-10.2 H LYS 77 - HD3 LYS 67 far 2 78 3 - 5.9-16.7 HE1 HIS 75 - HD3 LYS 267 far 2 73 3 - 2.7-00.9 HE1 HIS 75 - HD3 LYS 276 far 1 50 3 - 4.1-00.6 HE1 HIS 75 - HD3 LYS 67 lone 0 73 28 1 2.8-14.3 H LYS 77 - HD3 LYS 276 far 0 55 0 - 7.2-04.9 H SER 63 - HD3 LYS 67 far 0 41 0 - 7.3-10.0 H SER 63 - HD3 LYS 267 far 0 41 0 - 8.1-04.7 HE1 HIS 75 - HD3 LYS 80 far 0 61 0 - 8.5-15.2 H LYS 77 - HD3 LYS 267 far 0 78 0 - 8.8-97.6 H SER 63 - HD3 LYS 76 far 0 27 0 - 9.0-22.9 HE1 HIS 75 - HD3 LYS 280 far 0 61 0 - 10.0-95.6 Violated in 1 structures by 0.00 A. Peak 2685 from c13no.peaks (4.40, 1.72, 29.57 ppm; 3.99 A): 1 out of 30 assignments used, quality = 0.42: * HA ASP 74 + HD3 LYS 77 OK 42 100 98 43 2.0-5.5 ~320=25, 833/2684=24 HA SER 83 - HD3 LYS 80 far 6 64 10 - 3.8-8.9 HA PRO 86 - HD3 LYS 80 far 5 65 8 - 3.4-14.7 HA ARG 71 - HD3 LYS 76 far 4 30 15 - 3.6-11.0 HA ASP 74 - HD3 LYS 76 far 4 55 8 - 4.3-7.9 HA ARG 71 - HD3 LYS 67 far 2 45 5 - 5.1-9.5 HA GLU 90 - HD3 LYS 80 far 2 62 3 - 3.8-25.7 HA PRO 86 - HD3 LYS 76 far 1 55 3 - 4.5-19.2 HA GLU 90 - HD3 LYS 76 far 0 51 0 - 5.6-28.6 HA PRO 86 - HD3 LYS 280 far 0 65 0 - 5.6-97.3 HA PRO 86 - HD3 LYS 77 far 0 100 0 - 6.0-21.3 HA PRO 86 - HD3 LYS 67 far 0 78 0 - 6.7-30.5 HA ASP 74 - HD3 LYS 80 far 0 66 0 - 6.9-11.2 HA SER 83 - HD3 LYS 76 far 0 53 0 - 7.1-15.6 HA GLU 90 - HD3 LYS 280 far 0 62 0 - 7.3-91.7 HA ASP 74 - HD3 LYS 276 far 0 55 0 - 7.3-06.2 HA ASP 74 - HD3 LYS 67 far 0 79 0 - 7.5-17.0 HA GLU 90 - HD3 LYS 67 far 0 74 0 - 7.7-33.4 HA PRO 86 - HD3 LYS 267 far 0 78 0 - 7.9-84.9 HA SER 83 - HD3 LYS 280 far 0 64 0 - 8.7-02.5 HA SER 83 - HD3 LYS 267 far 0 77 0 - 8.9-95.0 HA SER 83 - HD3 LYS 277 far 0 99 0 - 9.3-07.0 HA ARG 71 - HD3 LYS 77 far 0 65 0 - 9.3-14.6 HA GLU 90 - HD3 LYS 77 far 0 97 0 - 9.6-32.3 HA SER 83 - HD3 LYS 77 far 0 99 0 - 9.6-13.9 HA ARG 71 - HD3 LYS 276 far 0 30 0 - 9.6-06.0 HA ARG 71 - HD3 LYS 277 far 0 65 0 - 9.7-01.6 HA SER 83 - HD3 LYS 67 far 0 77 0 - 9.9-25.6 HA PRO 86 - HD3 LYS 276 far 0 55 0 - 10.0-92.6 HA ASP 74 - HD3 LYS 267 far 0 79 0 - 10.0-99.1 Violated in 17 structures by 0.70 A. Peak 2686 from c13no.peaks (4.11, 1.72, 29.57 ppm; 3.95 A): 1 out of 31 assignments used, quality = 0.39: HA LYS 80 + HD3 LYS 80 OK 39 42 100 93 2.4-4.1 218=51, ~543=39, 216/3.0=21, 2585/1.8=15...(16) HA ARG 78 - HD3 LYS 77 poor 12 83 25 60 3.2-7.1 5.4/2691=22, 5.7/2684=17, ~773=14, ~772=13...(6) HB THR 68 - HD3 LYS 67 far 4 43 10 - 4.0-8.5 HA ARG 78 - HD3 LYS 80 far 2 48 5 - 4.3-8.7 HA ARG 78 - HD3 LYS 276 far 2 40 5 - 5.3-02.8 HA HIS 75 - HD3 LYS 67 far 2 77 3 - 5.3-13.7 HA HIS 75 - HD3 LYS 276 far 1 54 3 - 2.7-04.6 HA HIS 75 - HD3 LYS 76 far 1 54 3 - 5.2-8.1 HB THR 64 - HD3 LYS 267 far 1 43 3 - 3.6-09.0 HA LYS 80 - HD3 LYS 76 far 1 34 3 - 4.6-12.4 HA HIS 75 - HD3 LYS 77 far 0 99 0 - 5.7-8.8 HA LYS 80 - HD3 LYS 77 far 0 73 0 - 5.7-9.7 HA HIS 75 - HD3 LYS 267 far 0 77 0 - 6.4-99.7 HB THR 64 - HD3 LYS 67 far 0 43 0 - 6.4-9.7 HB THR 68 - HD3 LYS 76 far 0 28 0 - 6.6-16.1 HA ARG 78 - HD3 LYS 76 far 0 40 0 - 6.9-10.7 HA LYS 80 - HD3 LYS 67 far 0 51 0 - 7.2-22.9 HA ARG 78 - HD3 LYS 277 far 0 83 0 - 7.9-06.4 HA HIS 75 - HD3 LYS 80 far 0 65 0 - 7.9-12.1 HA ARG 78 - HD3 LYS 280 far 0 48 0 - 8.1-04.3 HB THR 68 - HD3 LYS 276 far 0 28 0 - 8.4-01.0 HA ASP 62 - HD3 LYS 267 far 0 74 0 - 8.5-03.6 HB THR 68 - HD3 LYS 267 far 0 43 0 - 8.5-10.2 HA ARG 78 - HD3 LYS 67 far 0 59 0 - 8.6-20.4 HA ARG 78 - HD3 LYS 267 far 0 59 0 - 8.8-95.6 HA ASP 62 - HD3 LYS 67 far 0 74 0 - 8.9-11.7 HA LYS 80 - HD3 LYS 280 far 0 42 0 - 9.2-02.3 HA HIS 75 - HD3 LYS 280 far 0 65 0 - 9.2-99.9 HB THR 64 - HD3 LYS 276 far 0 28 0 - 9.6-98.6 HB THR 64 - HD3 LYS 76 far 0 28 0 - 9.9-21.4 HA ASP 62 - HD3 LYS 76 far 0 51 0 - 9.9-23.7 Violated in 4 structures by 0.02 A. Peak 2687 from c13no.peaks (1.72, 1.72, 29.57 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 77 + HD3 LYS 77 OK 100 100 - 100 HD3 LYS 80 + HD3 LYS 80 OK 62 62 - 100 HD3 LYS 67 + HD3 LYS 67 OK 59 59 - 100 HD3 LYS 76 + HD3 LYS 76 OK 28 28 - 100 Peak 2688 from c13no.peaks (1.42, 4.03, 59.35 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.99: * HG2 LYS 77 + HA LYS 77 OK 99 99 100 100 2.0-3.7 4.1=100 HG2 ARG 78 - HA LYS 77 far 15 97 15 - 5.0-7.1 HB2 LEU 79 - HA LYS 77 far 2 74 3 - 4.5-7.4 HG2 ARG 78 - HA LYS 277 far 0 97 0 - 6.1-03.3 QB ALA 55 - HA LYS 77 far 0 99 0 - 6.7-15.7 HB2 LEU 79 - HA LYS 277 far 0 74 0 - 8.2-01.3 QB ALA 39 - HA LYS 77 far 0 99 0 - 9.3-36.8 Violated in 0 structures by 0.00 A. Peak 2691 from c13no.peaks (1.71, 4.03, 59.35 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.93: * HD3 LYS 77 + HA LYS 77 OK 92 99 98 95 2.1-4.6 3.0/2692=56, 5.3=36, 3.0/844=30, 2684/3.0=30...(11) HD3 LYS 80 + HA LYS 77 OK 21 99 58 38 2.9-7.3 2338/2417=18, 3.8/2266=11, 3.8/2266=8, 3.0/203=7 HD3 LYS 76 - HA LYS 77 poor 20 74 30 89 2.6-7.6 3.0/203=26, 1.8/2682=25, ~2261=22, 6.1/2312=21...(12) HD3 LYS 67 - HA LYS 77 far 0 90 0 - 7.3-19.5 HG2 ARG 71 - HA LYS 77 far 0 76 0 - 7.4-16.0 HD3 LYS 76 - HA LYS 277 far 0 74 0 - 9.2-02.6 HG3 ARG 94 - HA LYS 77 far 0 99 0 - 9.3-30.7 Violated in 3 structures by 0.04 A. Peak 2692 from c13no.peaks (1.57, 4.03, 59.35 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 77 + HA LYS 77 OK 99 99 100 99 2.2-3.8 4.1=85, 830/3.0=56, 3.0/2691=41, 1.8/844=40...(13) HB2 LEU 82 - HA LYS 277 far 0 69 0 - 6.1-06.8 HB2 LEU 82 - HA LYS 77 far 0 69 0 - 9.2-11.4 Violated in 1 structures by 0.02 A. Peak 2693 from c13no.peaks (7.57, 1.67, 25.34 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 81 + HG3 LYS 273 far 2 70 3 - 5.9-02.5 H HIS 69 + HG3 LYS 73 far 0 82 0 - 7.9-12.8 QE PHE 70 + HG3 LYS 73 far 0 100 0 - 8.4-12.4 Violated in 20 structures by 4.03 A. Peak 2694 from c13no.peaks (7.57, 1.42, 25.29 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 81 + HG2 LYS 77 far 3 64 5 - 6.1-12.7 HE21 GLN 81 + HG2 LYS 277 far 2 64 3 - 4.6-06.6 QE PHE 70 + HG2 LYS 77 far 0 100 0 - 9.1-14.3 Violated in 20 structures by 4.38 A. Peak 2697 from c13no.peaks (1.89, 1.89, 32.38 ppm; diagonal): 5 out of 5 assignments used, quality = 0.98: * HB3 LYS 76 + HB3 LYS 76 OK 83 83 - 100 HB3 LYS 67 + HB3 LYS 67 OK 73 73 - 100 HB3 LYS 73 + HB3 LYS 73 OK 34 34 - 100 HB3 LYS 80 + HB3 LYS 80 OK 27 27 - 100 HB2 LYS 80 + HB2 LYS 80 OK 27 27 - 100 Peak 2698 from c13no.peaks (1.95, 1.95, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 73 + HB2 LYS 73 OK 100 100 - 100 Peak 2699 from c13no.peaks (4.03, 1.77, 29.57 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: * HA LYS 73 + HD3 LYS 73 OK 99 100 100 99 2.2-4.3 3.0/1436=93, 5.0=66, 2282/3.0=36, ~408=23 HA LYS 77 - HD3 LYS 73 far 2 100 3 - 5.6-10.0 HA3 GLY 97 - HD3 LYS 273 far 0 73 0 - 7.7-78.2 HA3 GLY 97 - HD3 LYS 73 far 0 73 0 - 9.3-41.8 Violated in 0 structures by 0.00 A. Peak 2700 from c13no.peaks (1.91, 1.67, 25.40 ppm; 3.48 A): 1 out of 15 assignments used, quality = 1.00: * HB3 LYS 73 + HG3 LYS 73 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 HIS 75 - HG3 LYS 273 far 2 78 3 - 3.8-08.4 HB3 LYS 67 - HG3 LYS 73 far 0 90 0 - 5.3-13.9 HB3 LYS 77 - HG3 LYS 73 far 0 100 0 - 5.4-9.5 HB3 HIS 75 - HG3 LYS 73 far 0 78 0 - 5.4-8.7 HB3 LYS 76 - HG3 LYS 73 far 0 96 0 - 5.9-8.2 HB2 ARG 78 - HG3 LYS 273 far 0 82 0 - 6.9-06.3 HB VAL 102 - HG3 LYS 73 far 0 80 0 - 7.1-48.4 HB2 LYS 80 - HG3 LYS 73 far 0 100 0 - 8.4-14.1 HB2 ARG 78 - HG3 LYS 73 far 0 82 0 - 8.6-12.8 HB3 LYS 73 - HG3 LYS 273 far 0 100 0 - 8.9-12.1 HB3 LYS 77 - HG3 LYS 273 far 0 100 0 - 9.0-08.1 HB3 LYS 80 - HG3 LYS 73 far 0 100 0 - 9.2-14.5 HB3 LYS 76 - HG3 LYS 273 far 0 96 0 - 9.4-08.1 HB VAL 102 - HG3 LYS 273 far 0 80 0 - 9.4-69.7 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (1.57, 1.57, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 Peak 2702 from c13no.peaks (4.03, 1.57, 25.34 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.2-3.8 2692=100, 3.0/830=58, 2691/3.0=42, 844/1.8=41...(13) HA LYS 73 + HG3 LYS 77 OK 68 100 78 88 4.1-7.5 2187/1.8=73, 3.6/320=37, 825/830=19, 2184/7.8=12...(6) HA LYS 73 - HG3 LYS 277 far 0 100 0 - 8.3-07.8 HA3 GLY 97 - HG3 LYS 77 far 0 73 0 - 9.5-39.9 Violated in 1 structures by 0.01 A. Peak 2703 from c13no.peaks (1.00, 3.29, 29.89 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.68: * HB2 LEU 66 + HB2 HIS 51 OK 68 69 100 99 2.9-4.8 1.8/2705=73, 3.0/2482=66, ~1896=54, ~2031=40...(6) QG2 ILE 61 - HB2 HIS 251 far 5 52 10 - 2.3-65.8 QG2 ILE 61 - HB2 HIS 51 far 5 52 10 - 5.8-7.9 QD1 LEU 54 - HB2 HIS 51 far 0 52 0 - 6.6-11.5 QD1 LEU 54 - HB2 HIS 251 far 0 52 0 - 8.9-64.2 Violated in 3 structures by 0.02 A. Peak 2704 from c13no.peaks (1.01, 2.56, 43.16 ppm; 5.34 A): 3 out of 4 assignments used, quality = 0.99: HB2 LEU 66 + HB2 PHE 60 OK 96 96 100 100 1.8-5.3 3.0/1895=81, 3.1/2281=70, ~110=69, ~113=61...(15) QG2 ILE 61 + HB2 PHE 60 OK 83 83 100 100 3.3-5.6 4.0/461=74, 4.4/881=67, 2635/1.8=51, 2628/3.0=44...(17) QG2 ILE 61 + HB2 PHE 260 OK 29 83 43 82 2.4-66.4 453/461=17, 2635/1.8=17, 2628/3.0=14, ~2629=13...(17) HB2 LEU 66 - HB2 PHE 260 far 0 96 0 - 8.8-01.5 Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (1.87, 3.29, 29.89 ppm; 4.87 A): 1 out of 12 assignments used, quality = 0.84: * HB3 LEU 66 + HB2 HIS 51 OK 84 84 100 100 3.0-5.6 1.8/2703=85, 3.0/2482=71, ~1896=59, ~2031=44...(6) HB2 GLU 40 - HB2 HIS 51 far 5 54 10 - 4.0-24.2 HB2 GLU 40 - HB2 HIS 251 far 1 54 3 - 5.1-03.2 HB3 LYS 67 - HB2 HIS 51 far 0 59 0 - 6.6-10.7 HG3 ARG 71 - HB2 HIS 51 far 0 50 0 - 7.3-15.7 HB3 LYS 76 - HB2 HIS 51 far 0 48 0 - 8.4-19.0 HB VAL 102 - HB2 HIS 51 far 0 69 0 - 8.8-63.0 HB3 LEU 66 - HB2 HIS 251 far 0 84 0 - 9.1-02.2 HB3 HIS 75 - HB2 HIS 51 far 0 71 0 - 9.2-16.2 HB3 LEU 54 - HB2 HIS 51 far 0 76 0 - 9.3-11.8 HB VAL 102 - HB2 HIS 251 far 0 69 0 - 9.5-51.4 HB3 ARG 71 - HB2 HIS 51 far 0 83 0 - 9.9-15.5 Violated in 6 structures by 0.09 A. Peak 2707 from c13no.peaks (0.28, 2.69, 29.89 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.84: * QD1 LEU 66 + HB3 HIS 51 OK 84 84 100 100 4.2-5.7 2.1/1896=92, ~2482=73, ~1897=64, ~2030=59...(11) QD1 LEU 66 - HB3 HIS 251 far 0 84 0 - 8.5-68.2 Violated in 5 structures by 0.06 A. Peak 2708 from c13no.peaks (0.77, 3.81, 60.97 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.90: * QD2 LEU 66 + HA SER 63 OK 90 90 100 100 1.8-4.1 2.1/1967=96, 3.1/1965=90, 2.1/2383=86, 3.1/1966=83...(12) QD2 LEU 66 - HA SER 263 far 0 90 0 - 7.9-71.0 Violated in 0 structures by 0.00 A. Peak 2 from c13noar.peaks (8.29, 8.29, 141.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 75 + HE1 HIS 75 OK 100 100 - 100 Peak 3 from c13noar.peaks (8.35, 8.35, 140.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 69 + HE1 HIS 69 OK 100 100 - 100 Peak 4 from c13noar.peaks (8.06, 8.06, 138.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 5 from c13noar.peaks (8.35, 8.35, 137.62 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 6 from c13noar.peaks (8.16, 8.16, 137.63 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 7 from c13noar.peaks (8.23, 8.23, 137.53 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8 from c13noar.peaks (8.49, 8.48, 136.79 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 11 from c13noar.peaks (7.11, 7.11, 133.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 87 + QD TYR 87 OK 100 100 - 100 Peak 12 from c13noar.peaks (7.06, 7.06, 133.30 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 13 from c13noar.peaks (7.07, 7.07, 132.94 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 14 from c13noar.peaks (7.16, 7.16, 132.49 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 15 from c13noar.peaks (7.08, 7.08, 132.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 60 + QD PHE 60 OK 100 100 - 100 Peak 16 from c13noar.peaks (7.16, 7.16, 132.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 17 from c13noar.peaks (7.30, 7.30, 131.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 18 from c13noar.peaks (7.57, 7.57, 131.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 70 + QE PHE 70 OK 100 100 - 100 Peak 20 from c13noar.peaks (7.29, 7.29, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 41 + HZ PHE 41 OK 100 100 - 100 Peak 21 from c13noar.peaks (6.72, 6.72, 130.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QE PHE 60 + QE PHE 60 OK 98 98 - 100 Peak 22 from c13noar.peaks (7.28, 7.28, 130.03 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 23 from c13noar.peaks (6.53, 6.53, 129.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + QD PHE 70 OK 100 100 - 100 Peak 24 from c13noar.peaks (6.95, 6.95, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 25 from c13noar.peaks (7.25, 7.25, 120.30 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 26 from c13noar.peaks (7.12, 7.12, 120.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 75 + HD2 HIS 75 OK 100 100 - 100 Peak 27 from c13noar.peaks (7.06, 7.06, 120.14 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 29 from c13noar.peaks (7.06, 7.06, 119.68 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 30 from c13noar.peaks (6.81, 6.81, 118.73 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 33 from c13noar.peaks (6.70, 6.70, 118.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 59 + QE TYR 59 OK 100 100 - 100 Peak 36 from c13noar.peaks (7.11, 7.11, 119.73 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 39 from c13noar.peaks (7.47, 7.47, 130.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 70 + HZ PHE 70 OK 100 100 - 100 Peak 40 from c13noar.peaks (6.20, 6.20, 128.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 69 + HD2 HIS 69 OK 100 100 - 100 Peak 41 from c13noar.peaks (6.20, 6.20, 127.65 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 42 from c13noar.peaks (7.56, 8.29, 141.66 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.87: * QE PHE 70 + HE1 HIS 75 OK 87 100 90 96 2.6-9.2 135=92, 2.2/43=56 QE PHE 70 - HE1 HIS 275 far 2 100 3 - 3.8-79.5 H HIS 69 - HE1 HIS 75 far 0 78 0 - 5.3-9.5 H ARG 78 - HE1 HIS 75 far 0 60 0 - 6.8-8.5 H HIS 69 - HE1 HIS 275 far 0 78 0 - 7.0-99.5 H ARG 78 - HE1 HIS 275 far 0 60 0 - 8.1-99.6 Violated in 10 structures by 1.01 A. Peak 43 from c13noar.peaks (6.54, 8.29, 141.66 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.78: * QD PHE 70 + HE1 HIS 75 OK 78 87 93 97 2.3-8.3 169=85, 2.2/42=79, 287/4.2=11 QD PHE 70 - HE1 HIS 275 far 2 87 3 - 2.6-80.6 Violated in 3 structures by 0.64 A. Peak 44 from c13noar.peaks (1.42, 8.29, 141.66 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.31: * QB ALA 55 + HE1 HIS 75 OK 31 95 35 94 2.1-10.2 2303=93, 138/42=4 HG2 ARG 78 - HE1 HIS 75 far 0 89 0 - 5.6-8.5 QB ALA 55 - HE1 HIS 275 far 0 95 0 - 6.4-71.2 QB ALA 57 - HE1 HIS 75 far 0 87 0 - 6.7-15.8 HG2 ARG 78 - HE1 HIS 275 far 0 89 0 - 7.8-01.7 HG2 LYS 77 - HE1 HIS 75 far 0 99 0 - 8.0-12.0 HB3 ARG 52 - HE1 HIS 75 far 0 81 0 - 8.5-16.1 HG2 LYS 77 - HE1 HIS 275 far 0 99 0 - 9.2-98.5 QB ALA 39 - HE1 HIS 75 far 0 99 0 - 9.7-28.7 Violated in 16 structures by 4.09 A. Peak 45 from c13noar.peaks (0.72, 8.29, 141.66 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.65: * QD2 LEU 79 + HE1 HIS 75 OK 65 89 80 92 2.3-8.4 2.1/46=82, 265/4.2=49, 2188/1962=14 QD2 LEU 79 - HE1 HIS 275 far 2 89 3 - 5.5-68.5 Violated in 10 structures by 0.79 A. Peak 46 from c13noar.peaks (0.61, 8.29, 141.66 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.42: * QD1 LEU 79 + HE1 HIS 75 OK 42 90 60 78 2.3-9.9 2.1/45=61, 2202=24, 2624/4.2=24 QD1 LEU 79 - HE1 HIS 275 far 2 90 3 - 5.0-69.5 Violated in 13 structures by 1.17 A. Peak 48 from c13noar.peaks (5.88, 8.35, 140.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.27: * HZ PHE 60 + HE1 HIS 69 OK 27 97 63 44 2.0-9.8 188/5.3=20, 187/5.3=15, 187/323=13, 1530/1528=5 Violated in 17 structures by 1.55 A. Peak 50 from c13noar.peaks (4.09, 8.35, 140.00 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: HA HIS 75 + HE1 HIS 69 far 10 78 13 - 3.2-15.3 HA2 GLY 47 + HE1 HIS 69 far 0 100 0 - 8.6-23.1 HA ASP 62 + HE1 HIS 269 far 0 99 0 - 9.1-99.1 Violated in 20 structures by 5.00 A. Peak 51 from c13noar.peaks (3.21, 8.35, 140.00 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HD3 ARG 78 + HE1 HIS 69 far 10 98 10 - 2.8-19.3 HD3 ARG 71 + HE1 HIS 69 far 2 68 3 - 5.1-11.7 HD3 ARG 94 + HE1 HIS 69 far 0 93 0 - 6.9-45.3 HD3 ARG 71 + HE1 HIS 269 far 0 68 0 - 8.7-09.2 HD3 PRO 46 + HE1 HIS 69 far 0 95 0 - 9.7-23.9 Reference assignment not found: HB3 CYS 56 - HE1 HIS 69 Violated in 18 structures by 3.65 A. Peak 54 from c13noar.peaks (1.87, 8.35, 140.00 ppm; 4.04 A): 0 out of 13 assignments used, quality = 0.00: HB2 ARG 78 + HE1 HIS 69 far 8 78 10 - 2.9-18.3 HB3 LEU 54 + HE1 HIS 69 far 2 97 3 - 3.7-16.0 * HB3 HIS 75 + HE1 HIS 69 far 0 83 0 - 5.8-13.3 HB3 LYS 67 + HE1 HIS 269 far 0 68 0 - 6.5-05.7 HB3 ARG 71 + HE1 HIS 69 far 0 100 0 - 6.7-11.1 HB3 LEU 66 + HE1 HIS 69 far 0 100 0 - 6.7-10.9 HG3 ARG 71 + HE1 HIS 69 far 0 73 0 - 7.0-9.8 HB3 LEU 66 + HE1 HIS 269 far 0 100 0 - 7.8-05.9 HB3 ARG 94 + HE1 HIS 269 far 0 100 0 - 8.8-77.9 HB VAL 102 + HE1 HIS 69 far 0 81 0 - 9.1-56.5 HB3 LYS 67 + HE1 HIS 69 far 0 68 0 - 9.2-12.3 HG3 ARG 71 + HE1 HIS 269 far 0 73 0 - 9.3-08.7 HB3 ARG 94 + HE1 HIS 69 far 0 100 0 - 9.5-42.1 Violated in 18 structures by 2.41 A. Peak 55 from c13noar.peaks (3.90, 8.06, 138.53 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.79: * HB2 SER 63 + HE1 HIS 51 OK 79 97 93 89 2.1-5.1 1.8/1973=55, 1969=47, 4.1/685=35, 3.0/56=26 HB2 SER 63 - HE1 HIS 251 far 0 97 0 - 5.6-02.7 HB3 SER 88 - HE1 HIS 51 far 0 78 0 - 6.4-42.1 HB3 SER 88 - HE1 HIS 251 far 0 78 0 - 8.4-78.7 HA ALA 57 - HE1 HIS 51 far 0 100 0 - 9.9-16.5 Violated in 11 structures by 1.01 A. Peak 56 from c13noar.peaks (3.79, 8.06, 138.53 ppm; 3.78 A): 2 out of 9 assignments used, quality = 0.91: * HB3 SER 63 + HE1 HIS 51 OK 81 100 95 86 2.4-3.9 1.8/55=67, 1973=37, 4.1/685=30 HA SER 63 + HE1 HIS 51 OK 54 81 83 82 3.1-5.4 3.0/55=52, 3.0/1973=39, 3.0/685=37 HB3 SER 63 - HE1 HIS 251 far 2 100 3 - 4.4-04.2 HA THR 68 - HE1 HIS 51 far 2 76 3 - 5.2-14.1 HA SER 63 - HE1 HIS 251 far 0 81 0 - 6.2-04.2 HA LYS 67 - HE1 HIS 51 far 0 99 0 - 8.1-11.3 HD2 PRO 46 - HE1 HIS 251 far 0 99 0 - 8.9-04.0 HD2 PRO 46 - HE1 HIS 51 far 0 99 0 - 9.3-16.0 HA PHE 70 - HE1 HIS 51 far 0 90 0 - 9.6-16.1 Violated in 3 structures by 0.65 A. Peak 57 from c13noar.peaks (5.01, 8.49, 136.79 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 61 from c13noar.peaks (7.03, 7.03, 133.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 59 + QD TYR 59 OK 100 100 - 100 Peak 65 from c13noar.peaks (4.72, 7.03, 133.34 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HA TYR 59 + QD TYR 59 OK 100 100 100 100 2.1-3.2 3.7=100 HA PHE 60 + QD TYR 59 OK 21 100 28 75 3.1-5.9 1778/2.5=26, 6.1=26, 1777/2.5=26, 6.2/100=22...(6) HA PHE 60 - QD TYR 259 far 0 100 0 - 6.4-83.4 HA TYR 59 - QD TYR 259 far 0 100 0 - 7.3-82.8 HA ASN 38 - QD TYR 59 far 0 93 0 - 7.4-21.8 HA ASN 38 - QD TYR 259 far 0 93 0 - 8.6-83.6 Violated in 0 structures by 0.00 A. Peak 67 from c13noar.peaks (4.54, 7.06, 133.30 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 74 from c13noar.peaks (6.79, 7.11, 133.31 ppm; 2.47 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 87 + QD TYR 87 OK 99 99 100 100 2.2-2.2 2.2=100 QE TYR 87 - QD TYR 287 far 0 99 0 - 6.4-65.8 Violated in 0 structures by 0.00 A. Peak 75 from c13noar.peaks (8.18, 7.11, 133.31 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.99: * H SER 88 + QD TYR 87 OK 99 100 100 100 1.9-3.5 1810/2.5=82, 4.6=73, 951/3.7=62, 4.6/256=40...(9) H ALA 92 - QD TYR 87 poor 18 93 23 84 2.8-10.4 2.9/271=57, ~238=37, ~1814=29, 2421/77=13 H GLU 91 - QD TYR 87 poor 15 96 25 62 3.0-9.5 2421/77=42, 5.7/271=30, 68/7.5=7 H ALA 92 - QD TYR 287 far 7 93 8 - 4.6-77.2 H GLY 97 - QD TYR 87 far 2 96 3 - 4.8-19.4 H GLU 91 - QD TYR 287 far 2 96 3 - 4.9-78.8 H SER 88 - QD TYR 287 far 0 100 0 - 6.3-81.9 Violated in 0 structures by 0.00 A. Peak 76 from c13noar.peaks (4.59, 7.11, 133.31 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.97: * HA TYR 87 + QD TYR 87 OK 95 99 100 96 2.0-3.7 3.7=78, 3.0/256=42, 951/4.6=30, ~250=24...(6) HA GLU 85 + QD TYR 87 OK 26 100 35 73 2.6-8.4 3.0/80=45, ~237=24, 5.6/82=20, 6.7/256=13 HA GLU 85 - QD TYR 287 far 2 100 3 - 3.2-78.9 HA TYR 87 - QD TYR 287 far 0 99 0 - 5.5-82.1 Violated in 11 structures by 0.06 A. Peak 77 from c13noar.peaks (4.24, 7.11, 133.31 ppm; 4.11 A): 1 out of 10 assignments used, quality = 0.40: HA GLN 89 + QD TYR 87 OK 40 100 55 72 2.6-7.7 2339/271=27, 4.0/79=22, 4.0/79=22, 6.3/75=19...(7) HA VAL 84 - QD TYR 87 far 17 100 18 - 3.4-10.5 HA ARG 94 - QD TYR 87 far 10 83 13 - 3.9-15.5 HA GLN 89 - QD TYR 287 far 5 100 5 - 4.1-78.5 HA ALA 95 - QD TYR 87 far 0 99 0 - 5.7-15.8 HA VAL 84 - QD TYR 287 far 0 100 0 - 6.3-75.4 HA ARG 94 - QD TYR 287 far 0 83 0 - 7.2-74.2 HA ALA 95 - QD TYR 287 far 0 99 0 - 7.2-71.2 HB3 SER 72 - QD TYR 87 far 0 89 0 - 9.7-24.8 HA HIS 69 - QD TYR 287 far 0 98 0 - 9.9-65.3 Violated in 17 structures by 1.55 A. Peak 78 from c13noar.peaks (3.05, 7.11, 133.31 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 87 + QD TYR 87 OK 100 100 100 100 2.3-2.6 2.5=100 HB3 TYR 87 - QD TYR 287 far 0 100 0 - 7.5-83.2 HB2 TYR 101 - QD TYR 87 far 0 85 0 - 7.7-32.8 HE3 LYS 73 - QD TYR 87 far 0 83 0 - 9.7-25.1 Violated in 0 structures by 0.00 A. Peak 79 from c13noar.peaks (2.39, 7.11, 133.31 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.61: HG2 GLN 89 + QD TYR 87 OK 38 97 48 82 3.2-9.3 4.0/77=56, 236/2.2=29, ~236=26, 8.0/75=13 HG3 GLN 89 + QD TYR 87 OK 38 97 48 82 2.6-9.0 4.0/77=56, 236/2.2=28, ~236=28, 8.0/75=13 HG3 GLN 89 - QD TYR 287 far 5 97 5 - 2.4-78.4 HG2 GLN 89 - QD TYR 287 far 5 97 5 - 3.8-78.4 HG2 GLN 81 - QD TYR 87 far 2 96 3 - 4.4-17.1 HG2 GLN 81 - QD TYR 287 far 2 96 3 - 5.3-79.9 Violated in 15 structures by 1.19 A. Peak 80 from c13noar.peaks (2.01, 7.11, 133.31 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.37: HB2 GLU 85 + QD TYR 87 OK 37 87 55 77 2.0-8.4 237/2.2=52, 6.3/82=21, 7.3/256=15, 3.0/76=14...(6) HB3 GLU 90 - QD TYR 87 far 16 90 18 - 2.8-9.4 ! HB3 GLU 91 - QD TYR 87 far 7 71 10 - 3.0-10.9 HB3 GLU 90 - QD TYR 287 far 2 90 3 - 5.4-81.5 HB2 GLU 85 - QD TYR 287 far 2 87 3 - 3.4-79.4 HB3 GLU 91 - QD TYR 287 far 2 71 3 - 5.3-78.2 HG3 ARG 78 - QD TYR 87 far 0 76 0 - 8.0-21.3 HG3 ARG 78 - QD TYR 287 far 0 76 0 - 8.8-76.5 Violated in 9 structures by 0.75 A. Peak 81 from c13noar.peaks (1.42, 7.11, 133.31 ppm; 4.15 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 79 + QD TYR 87 far 7 65 10 - 4.4-18.1 QB ALA 57 + QD TYR 87 far 2 78 3 - 5.5-29.5 HB2 LEU 79 + QD TYR 287 far 2 65 3 - 4.5-72.2 HG2 LYS 77 + QD TYR 87 far 0 100 0 - 6.2-21.6 QB ALA 55 + QD TYR 287 far 0 98 0 - 6.3-41.4 HG2 ARG 78 + QD TYR 87 far 0 94 0 - 6.5-21.3 HB3 ARG 52 + QD TYR 287 far 0 89 0 - 6.7-63.4 QB ALA 57 + QD TYR 287 far 0 78 0 - 7.3-39.6 QB ALA 55 + QD TYR 87 far 0 98 0 - 7.5-24.1 HB3 ARG 52 + QD TYR 87 far 0 89 0 - 8.2-33.3 Violated in 20 structures by 5.64 A. Peak 82 from c13noar.peaks (0.97, 7.11, 133.31 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.29: QG2 VAL 84 + QD TYR 87 OK 29 83 43 82 2.1-8.2 239/2.2=69, 6.3/80=29, 8.6/256=12, 5.6/76=8 QG2 VAL 84 - QD TYR 287 far 4 83 5 - 5.0-47.8 QD1 LEU 54 - QD TYR 87 far 2 99 3 - 2.4-27.0 QD1 LEU 54 - QD TYR 287 far 0 99 0 - 7.0-40.2 HB2 ARG 58 - QD TYR 287 far 0 97 0 - 7.8-64.5 Violated in 17 structures by 1.57 A. Peak 83 from c13noar.peaks (3.63, 7.06, 133.30 ppm; 4.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 84 from c13noar.peaks (2.89, 7.06, 133.30 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 85 from c13noar.peaks (3.96, 7.03, 133.34 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.98: * HA2 GLY 49 + QD TYR 59 OK 98 98 100 100 1.9-4.6 1.8/86=86, 219/2.2=72, ~220=48, 2083=48...(9) HA ILE 61 - QD TYR 59 far 17 97 18 - 3.9-7.4 HA ILE 61 - QD TYR 259 far 10 97 10 - 3.0-80.8 HA2 GLY 49 - QD TYR 259 far 5 98 5 - 3.1-81.7 Violated in 3 structures by 0.07 A. Peak 86 from c13noar.peaks (3.65, 7.03, 133.34 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.95: * HA3 GLY 49 + QD TYR 59 OK 95 100 98 98 1.9-4.1 1.8/85=60, 220/2.2=55, 2082=49, ~219=38...(8) HA3 GLY 49 - QD TYR 259 far 5 100 5 - 3.3-80.6 Violated in 10 structures by 0.16 A. Peak 88 from c13noar.peaks (2.92, 7.03, 133.34 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.48: HD2 ARG 58 + QD TYR 59 OK 48 65 98 75 3.3-4.3 1773/2.5=55, 246/3.7=16, 814/100=15, ~1775=8...(7) HB3 ASP 62 - QD TYR 259 far 2 97 3 - 4.4-82.6 HB2 CYS 53 - QD TYR 59 far 0 99 0 - 5.9-9.5 HB3 ASP 62 - QD TYR 59 far 0 97 0 - 6.5-11.2 HD2 ARG 58 - QD TYR 259 far 0 65 0 - 7.7-84.0 Reference assignment not found: HB2 TYR 59 - QD TYR 59 Violated in 20 structures by 0.55 A. Peak 89 from c13noar.peaks (2.56, 7.03, 133.34 ppm; 3.24 A): 1 out of 8 assignments used, quality = 0.99: * HB3 TYR 59 + QD TYR 59 OK 99 99 100 100 2.3-2.8 2.5=100 HB3 ASP 44 - QD TYR 59 far 2 100 3 - 4.6-17.5 HB2 PHE 60 - QD TYR 59 far 0 100 0 - 4.9-6.8 HB3 TYR 59 - QD TYR 259 far 0 99 0 - 5.2-83.7 HB3 ASP 44 - QD TYR 259 far 0 100 0 - 7.0-78.6 HB2 PHE 60 - QD TYR 259 far 0 100 0 - 7.5-82.5 HB2 HIS 69 - QD TYR 59 far 0 100 0 - 8.0-11.6 HG2 GLU 91 - QD TYR 59 far 0 100 0 - 8.4-38.1 Violated in 0 structures by 0.00 A. Peak 90 from c13noar.peaks (1.58, 7.03, 133.34 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.75: * HB2 ARG 52 + QD TYR 59 OK 75 78 98 98 1.9-5.0 1.8/91=71, ~224=40, 223/2.2=37, 738/748=31...(11) HG LEU 50 - QD TYR 59 far 7 100 8 - 3.5-8.3 HG LEU 50 - QD TYR 259 far 0 100 0 - 5.6-81.6 HB2 ARG 52 - QD TYR 259 far 0 78 0 - 8.1-81.4 Violated in 8 structures by 0.35 A. Peak 91 from c13noar.peaks (1.43, 7.03, 133.34 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.86: * HB3 ARG 52 + QD TYR 59 OK 86 100 88 99 2.5-5.9 1.8/90=76, 224/2.2=57, 739/748=32, ~223=27...(12) QB ALA 39 - QD TYR 59 far 2 97 3 - 2.0-17.3 QB ALA 39 - QD TYR 259 far 0 97 0 - 7.1-54.5 QB ALA 92 - QD TYR 59 far 0 68 0 - 7.9-31.3 QB ALA 55 - QD TYR 59 far 0 100 0 - 8.9-10.7 HB3 ARG 52 - QD TYR 259 far 0 100 0 - 9.1-80.6 Violated in 8 structures by 0.55 A. Peak 92 from c13noar.peaks (1.25, 7.03, 133.34 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.89: * HB3 LEU 45 + QD TYR 59 OK 77 100 78 100 1.9-13.1 1.8/94=66, 3.1/93=55, 2097/86=45, 2096/85=37...(17) HG2 ARG 52 + QD TYR 59 OK 51 89 58 100 3.9-7.7 2.9/90=67, 2.9/91=65, ~1879=35, ~224=34...(15) HB2 LEU 50 - QD TYR 59 far 12 68 18 - 3.9-8.1 HB3 LEU 45 - QD TYR 259 poor 6 100 25 23 1.9-79.8 1.8/94=5, 3.1/2008=5, 3.1/93=5, ~2670=3...(8) HB2 LEU 50 - QD TYR 259 far 0 68 0 - 6.7-83.9 Violated in 5 structures by 0.26 A. Peak 93 from c13noar.peaks (0.60, 7.03, 133.34 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.72: QD1 LEU 45 + QD TYR 59 OK 72 93 78 99 1.9-13.1 228/2.2=69, 3.1/94=49, ~281=41, ~2003=39...(13) QD1 LEU 45 - QD TYR 259 poor 6 93 28 22 1.9-51.6 2.1/2008=5, 2670/2.2=5, 2671=4, 3.1/94=4...(6) QD1 LEU 79 - QD TYR 59 far 0 60 0 - 9.0-16.1 Reference assignment not found: QD2 LEU 45 - QD TYR 59 Violated in 5 structures by 1.53 A. Peak 94 from c13noar.peaks (0.89, 7.03, 133.34 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.74: * HB2 LEU 45 + QD TYR 59 OK 74 96 78 100 1.9-13.7 3.1/93=59, 1.8/92=46, 3.1/2008=39, ~228=36...(16) HB2 LEU 45 - QD TYR 259 poor 5 96 25 22 2.1-80.2 3.1/2008=5, 3.1/93=5, 1.8/92=4, ~2670=3...(7) QG1 VAL 102 - QD TYR 59 far 2 100 3 - 5.0-47.5 QG2 VAL 102 - QD TYR 59 far 2 97 3 - 4.9-48.6 QD2 LEU 54 - QD TYR 59 far 0 100 0 - 6.2-10.4 QD2 LEU 82 - QD TYR 259 far 0 94 0 - 9.5-41.4 QD2 LEU 54 - QD TYR 259 far 0 100 0 - 9.6-45.3 QD2 LEU 82 - QD TYR 59 far 0 94 0 - 10.0-20.0 Violated in 8 structures by 1.64 A. Peak 95 from c13noar.peaks (4.11, 7.03, 133.34 ppm; 4.56 A): 0 out of 10 assignments used, quality = 0.00: HA2 GLY 47 + QD TYR 59 poor 16 60 28 - 3.9-10.2 HA ASP 62 + QD TYR 59 far 11 87 13 - 4.8-9.8 HA2 GLY 47 + QD TYR 259 far 4 60 8 - 2.0-77.3 HA ASP 62 + QD TYR 259 far 2 87 3 - 5.4-83.5 HA LEU 54 + QD TYR 59 far 2 81 3 - 5.3-10.8 HB THR 64 + QD TYR 259 far 0 83 0 - 7.9-84.4 HB THR 68 + QD TYR 259 far 0 83 0 - 8.2-79.7 HA GLU 91 + QD TYR 59 far 0 60 0 - 9.2-37.0 HA ALA 55 + QD TYR 59 far 0 73 0 - 9.5-13.5 HB THR 64 + QD TYR 59 far 0 83 0 - 9.6-13.3 Violated in 16 structures by 1.15 A. Peak 98 from c13noar.peaks (1.97, 7.03, 133.34 ppm; 4.75 A): 1 out of 10 assignments used, quality = 0.42: HG3 PRO 46 + QD TYR 59 OK 42 58 73 99 1.9-11.5 1769/2.5=57, 1766/2.5=55, ~1770=43, ~1771=42...(14) HB ILE 61 - QD TYR 259 poor 17 85 20 - 2.4-79.7 HB ILE 61 - QD TYR 59 poor 17 85 20 - 4.9-9.4 HG3 PRO 46 - QD TYR 259 poor 15 58 25 - 2.8-81.9 HB3 GLU 40 - QD TYR 59 far 12 81 15 - 4.4-18.5 HG2 PRO 43 - QD TYR 59 far 4 60 8 - 5.8-18.6 HB3 PRO 37 - QD TYR 59 far 2 97 3 - 5.5-21.9 HG2 PRO 43 - QD TYR 259 far 0 60 0 - 7.8-77.3 HB3 GLU 40 - QD TYR 259 far 0 81 0 - 8.4-85.5 HB3 PRO 37 - QD TYR 259 far 0 97 0 - 9.8-79.3 Violated in 8 structures by 1.21 A. Peak 99 from c13noar.peaks (6.71, 7.03, 133.34 ppm; 2.50 A): 1 out of 4 assignments used, quality = 0.83: * QE TYR 59 + QD TYR 59 OK 83 83 100 100 2.2-2.2 2.2=100 QE TYR 59 - QD TYR 259 far 2 83 3 - 3.7-64.6 QE PHE 60 - QD TYR 59 far 0 92 0 - 4.8-7.2 QE PHE 60 - QD TYR 259 far 0 92 0 - 8.5-61.2 Violated in 0 structures by 0.00 A. Peak 100 from c13noar.peaks (8.34, 7.03, 133.34 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.99: * H TYR 59 + QD TYR 59 OK 99 100 100 100 2.3-4.1 2293/2.5=73, 2291/2.5=66, 4.5=66, 814/88=30...(14) H SER 63 - QD TYR 59 far 0 99 0 - 6.9-10.9 H SER 63 - QD TYR 259 far 0 99 0 - 7.2-83.8 H TYR 59 - QD TYR 259 far 0 100 0 - 7.3-83.7 HE1 HIS 69 - QD TYR 59 far 0 97 0 - 7.6-13.2 Violated in 2 structures by 0.03 A. Peak 101 from c13noar.peaks (6.75, 7.08, 132.29 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.89: * QE PHE 60 + QD PHE 60 OK 89 89 100 100 2.2-2.2 2.2=100 QE PHE 60 - QD PHE 260 far 0 89 0 - 6.7-62.0 Violated in 0 structures by 0.00 A. Peak 102 from c13noar.peaks (5.90, 7.08, 132.29 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.98: * HZ PHE 60 + QD PHE 60 OK 98 98 100 100 3.8-3.8 3.8=100 HZ PHE 60 - QD PHE 260 far 0 98 0 - 8.9-81.2 Violated in 0 structures by 0.00 A. Peak 104 from c13noar.peaks (4.72, 7.08, 132.29 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 60 + QD PHE 60 OK 100 100 100 100 1.8-3.4 3.7=100 HA TYR 59 + QD PHE 60 OK 96 100 100 96 2.5-3.9 3.6/315=58, 1697/2.5=29, 1396/2.5=29, 6.2=26...(14) HA PHE 60 - QD PHE 260 far 0 100 0 - 5.6-81.1 HA ASN 38 - QD PHE 60 far 0 95 0 - 8.1-21.4 HA TYR 59 - QD PHE 260 far 0 100 0 - 8.8-83.3 Violated in 0 structures by 0.00 A. Peak 105 from c13noar.peaks (3.25, 7.08, 132.29 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 56 + QD PHE 60 far 12 99 13 - 5.3-7.3 HD3 ARG 71 + QD PHE 60 far 0 92 0 - 8.2-12.5 Violated in 20 structures by 2.24 A. Peak 106 from c13noar.peaks (3.09, 7.08, 132.29 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 60 + QD PHE 60 OK 100 100 100 100 2.3-2.5 2.5=100 HB3 PHE 60 - QD PHE 260 far 2 100 3 - 4.7-82.0 HB3 PHE 70 - QD PHE 60 far 0 81 0 - 7.4-9.5 HB3 PHE 70 - QD PHE 260 far 0 81 0 - 9.9-77.5 Violated in 0 structures by 0.00 A. Peak 107 from c13noar.peaks (2.90, 7.08, 132.29 ppm; 3.66 A): 2 out of 5 assignments used, quality = 0.84: * HB3 ASN 65 + QD PHE 60 OK 72 83 88 100 1.8-5.9 2558=96, 1.8/2559=57, 3.9/116=40, ~1699=26...(15) HB2 CYS 53 + QD PHE 60 OK 42 60 80 88 3.1-5.7 4.0/763=36, ~2246=35, ~153=34, 152/2.2=28...(8) HB3 ASN 65 - QD PHE 260 poor 17 83 20 - 1.9-82.5 HB2 ASN 38 - QD PHE 60 far 0 98 0 - 6.8-23.0 HB3 TYR 101 - QD PHE 60 far 0 99 0 - 10.0-49.7 Violated in 7 structures by 0.09 A. Peak 108 from c13noar.peaks (2.72, 7.08, 132.29 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.89: * HB2 ASN 65 + QD PHE 60 OK 84 96 90 98 1.8-5.4 1.8/2558=78, 3.9/116=40, 2559=39, 1699/2.5=38...(10) HB3 HIS 51 + QD PHE 60 OK 28 78 60 59 3.5-5.8 5.8/300=21, 2707/113=17, 2031/2640=15, 7.5/763=11...(7) HB2 ASN 65 - QD PHE 260 poor 19 96 20 - 1.9-82.0 HB3 HIS 51 - QD PHE 260 far 0 78 0 - 5.9-82.7 HB2 ASP 44 - QD PHE 60 far 0 92 0 - 8.5-18.0 HB2 ASP 44 - QD PHE 260 far 0 92 0 - 9.8-76.3 Violated in 5 structures by 0.10 A. Peak 109 from c13noar.peaks (2.56, 7.08, 132.29 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PHE 60 + QD PHE 60 OK 100 100 100 100 2.4-2.7 2.5=100 HB2 HIS 69 + QD PHE 60 OK 30 100 50 60 3.0-5.9 1946/2.2=25, ~1942=24, 1898/113=19, 188/3.8=14 HB3 TYR 59 - QD PHE 60 far 5 99 5 - 4.7-5.8 HB2 HIS 69 - QD PHE 260 far 0 100 0 - 6.0-79.6 HB2 PHE 60 - QD PHE 260 far 0 100 0 - 6.1-83.0 HB3 ASP 44 - QD PHE 60 far 0 100 0 - 8.1-17.9 HB3 TYR 59 - QD PHE 260 far 0 99 0 - 8.2-81.5 HB3 ASP 44 - QD PHE 260 far 0 100 0 - 9.4-76.6 Violated in 0 structures by 0.00 A. Peak 110 from c13noar.peaks (1.87, 7.08, 132.29 ppm; 4.42 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LEU 66 + QD PHE 60 OK 100 100 100 100 2.7-5.4 3.1/113=79, 3.0/2640=59, 1.8/112=47, ~158=42...(17) HB3 LEU 54 - QD PHE 60 far 2 95 3 - 2.2-10.5 HB2 GLU 40 - QD PHE 60 far 0 68 0 - 7.1-18.5 HB3 LYS 67 - QD PHE 60 far 0 73 0 - 7.1-9.1 HB3 LEU 66 - QD PHE 260 far 0 100 0 - 7.2-80.0 HB2 GLU 40 - QD PHE 260 far 0 68 0 - 8.1-83.0 HG3 ARG 71 - QD PHE 60 far 0 68 0 - 8.8-11.0 HB3 LEU 54 - QD PHE 260 far 0 95 0 - 8.8-74.9 HB3 LYS 76 - QD PHE 60 far 0 60 0 - 9.0-17.1 HB2 ARG 78 - QD PHE 260 far 0 83 0 - 9.1-70.4 HB3 HIS 75 - QD PHE 60 far 0 87 0 - 9.3-13.1 HB3 ARG 71 - QD PHE 60 far 0 99 0 - 9.3-11.7 HB3 LYS 67 - QD PHE 260 far 0 73 0 - 9.4-80.2 HB2 ARG 78 - QD PHE 60 far 0 83 0 - 9.9-16.1 Violated in 11 structures by 0.27 A. Peak 111 from c13noar.peaks (1.32, 7.08, 132.29 ppm; 4.37 A): 3 out of 9 assignments used, quality = 0.96: HB3 ARG 58 + QD PHE 60 OK 92 95 100 97 3.1-5.6 ~277=56, ~2475=44, 1523/2.2=43, 278/3.8=40...(9) HG13 ILE 61 + QD PHE 260 OK 35 99 43 82 2.0-79.2 276/2.2=52, 2629/3.7=13, 2.1/114=12, ~157=11...(13) HG13 ILE 61 + QD PHE 60 OK 21 99 23 96 3.6-8.0 1587/2558=48, 456/4.7=39, 883/888=29, 2629/3.7=26...(12) HG LEU 45 - QD PHE 60 far 15 99 15 - 3.4-15.3 HB3 LEU 50 - QD PHE 60 poor 9 100 28 31 3.3-9.5 8.9/300=12, 6.7/108=7, 1150/6.0=5, 1666/4.7=5...(6) HB3 LEU 50 - QD PHE 260 far 0 100 0 - 6.8-80.5 HG LEU 45 - QD PHE 260 far 0 99 0 - 7.0-79.9 HB3 ARG 58 - QD PHE 260 far 0 95 0 - 9.4-82.3 HG2 ARG 94 - QD PHE 60 far 0 87 0 - 9.6-38.3 Violated in 2 structures by 0.00 A. Peak 112 from c13noar.peaks (1.00, 7.08, 132.29 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.91: * HB2 LEU 66 + QD PHE 60 OK 80 81 100 100 2.4-5.1 3.1/113=67, 1.8/110=63, 3.0/2640=47, ~158=33...(19) QG2 ILE 61 + QD PHE 60 OK 53 60 98 90 3.6-5.3 4.0/994=33, 4.4/888=26, 1568/2558=24, 6.7=21...(13) QG2 ILE 61 - QD PHE 260 poor 17 60 43 67 1.8-48.0 ~276=31, 3.2/111=11, 3.1/114=8, 4.0/994=8...(13) QD1 LEU 54 - QD PHE 60 far 2 76 3 - 2.4-10.4 HB2 LEU 66 - QD PHE 260 far 0 81 0 - 6.7-80.0 QD1 LEU 54 - QD PHE 260 far 0 76 0 - 6.7-45.4 Violated in 4 structures by 0.05 A. Peak 113 from c13noar.peaks (0.28, 7.08, 132.29 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD PHE 60 OK 100 100 100 100 1.9-3.3 1908=77, 158/2.2=54, 2.1/2640=37, 3.1/110=35...(17) QD1 LEU 66 - QD PHE 260 far 0 100 0 - 6.5-49.8 Violated in 3 structures by 0.01 A. Peak 114 from c13noar.peaks (0.94, 7.08, 132.29 ppm; 4.23 A): 4 out of 12 assignments used, quality = 1.00: * HG LEU 66 + QD PHE 60 OK 99 99 100 100 1.8-4.3 2.1/113=90, 2640=65, 1895/2.5=62, 157/2.2=59...(20) HB2 ARG 58 + QD PHE 60 OK 66 81 88 94 3.7-5.8 1.8/111=43, ~1523=41, 2475/2.2=36, ~156=30...(9) QD1 ILE 61 + QD PHE 260 OK 34 100 43 80 2.1-47.8 ~276=48, 2.1/111=15, 157/2.2=15, 2165/4.5=8...(13) QD1 ILE 61 + QD PHE 60 OK 23 100 25 93 2.1-7.3 4.6/994=33, 325/6.0=30, 6.5=27, 196/6.7=26...(13) QD1 LEU 50 - QD PHE 60 poor 20 99 20 - 3.9-9.1 QD2 LEU 82 - QD PHE 260 far 0 51 0 - 6.0-42.0 QD1 LEU 50 - QD PHE 260 far 0 99 0 - 6.7-48.8 HG LEU 66 - QD PHE 260 far 0 99 0 - 7.7-79.7 QG2 VAL 84 - QD PHE 260 far 0 96 0 - 7.8-37.3 QD2 LEU 82 - QD PHE 60 far 0 51 0 - 8.7-16.9 QG2 VAL 84 - QD PHE 60 far 0 96 0 - 9.1-21.9 HB2 ARG 58 - QD PHE 260 far 0 81 0 - 9.9-82.2 Violated in 0 structures by 0.00 A. Peak 115 from c13noar.peaks (8.55, 7.08, 132.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.54: * H PHE 60 + QD PHE 60 OK 54 57 100 95 1.9-3.6 4.5=66, 319/2.2=33, 4.6/994=28, 3.6/104=24...(12) H PHE 60 - QD PHE 260 far 0 57 0 - 7.3-82.1 Violated in 0 structures by 0.00 A. Peak 116 from c13noar.peaks (8.75, 7.08, 132.29 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.30: * H ASN 65 + QD PHE 60 OK 30 65 53 88 3.4-6.8 3.9/2558=54, 3.9/2559=45, 7.3/110=16, 7.5/113=15...(8) H ASN 65 - QD PHE 260 far 7 65 10 - 4.9-82.6 Violated in 20 structures by 1.56 A. Peak 117 from c13noar.peaks (7.29, 7.16, 132.08 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.99: * QE PHE 41 + QD PHE 41 OK 99 99 100 100 2.2-2.2 2.2=100 HZ PHE 41 + QD PHE 41 OK 49 100 100 49 3.8-3.8 3.8=25, ~1616=12, ~128=12, 142/119=7 H LEU 50 - QD PHE 41 far 12 100 13 - 2.6-16.8 H LEU 50 - QD PHE 241 far 2 100 3 - 2.4-80.6 HZ PHE 41 - QD PHE 241 far 0 100 0 - 6.8-81.5 QE PHE 41 - QD PHE 241 far 0 99 0 - 7.0-62.7 Violated in 0 structures by 0.00 A. Peak 118 from c13noar.peaks (4.43, 7.16, 132.08 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.79: * HA PHE 41 + QD PHE 41 OK 70 70 100 100 1.6-3.7 3.7=100 HA PRO 37 + QD PHE 41 OK 30 100 40 74 2.0-13.9 ~129=36, 2.3/123=25, 2.3/124=24, 404/6.8=19 HB3 SER 100 - QD PHE 241 far 2 99 3 - 2.5-31.4 HB3 SER 100 - QD PHE 41 far 2 99 3 - 4.8-55.4 HA PHE 41 - QD PHE 241 far 2 70 3 - 3.9-82.1 HA PRO 37 - QD PHE 241 far 0 100 0 - 6.3-85.1 Violated in 0 structures by 0.00 A. Peak 119 from c13noar.peaks (4.27, 7.16, 132.08 ppm; 4.29 A): 2 out of 6 assignments used, quality = 0.99: HA PRO 43 + QD PHE 41 OK 98 99 100 99 3.2-4.9 127/2.2=71, 142/3.8=52, 3.6/120=39, 2.3/123=38...(10) HA GLU 40 + QD PHE 41 OK 61 80 78 98 3.2-6.3 1612/2.4=70, 931/4.5=59, ~1618=35, 6.2=33...(8) HA PRO 43 - QD PHE 241 far 2 99 3 - 5.8-82.2 HA VAL 102 - QD PHE 241 far 2 94 3 - 4.9-25.1 HA GLU 40 - QD PHE 241 far 2 80 3 - 5.0-82.5 HA VAL 102 - QD PHE 41 far 0 94 0 - 8.6-61.3 Reference assignment not found: HA ALA 39 - QD PHE 41 Violated in 3 structures by 0.03 A. Peak 120 from c13noar.peaks (3.66, 7.16, 132.08 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.88: HD3 PRO 43 + QD PHE 41 OK 82 86 100 95 2.3-4.2 4.8/505=40, 2437/6.0=35, 3.6/119=35, 3.0/123=34...(11) HA3 GLY 49 + QD PHE 41 OK 32 98 45 72 3.3-16.1 5.3/121=38, 6.4/125=26, 6.4/2507=23, 1561/505=14 HA3 GLY 49 - QD PHE 241 poor 20 98 20 - 4.1-82.3 HD3 PRO 43 - QD PHE 241 far 0 86 0 - 6.6-84.0 Violated in 1 structures by 0.02 A. Peak 121 from c13noar.peaks (3.57, 7.16, 132.08 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.41: HA2 GLY 48 + QD PHE 41 OK 41 94 63 70 2.2-14.9 1560/505=41, 2659/2.2=19, 8.5/125=11, 8.5/2507=11...(6) HA2 GLY 48 - QD PHE 241 poor 19 94 20 - 2.0-85.4 HA2 GLY 99 - QD PHE 241 far 0 99 0 - 7.4-34.5 HA2 GLY 99 - QD PHE 41 far 0 99 0 - 8.0-53.1 Violated in 12 structures by 2.30 A. Peak 122 from c13noar.peaks (3.05, 7.16, 132.08 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.8 2.4=100 HB3 PHE 41 - QD PHE 241 far 0 100 0 - 5.6-83.0 HB2 TYR 101 - QD PHE 241 far 0 93 0 - 5.9-28.8 HB2 TYR 101 - QD PHE 41 far 0 93 0 - 6.7-60.3 Violated in 0 structures by 0.00 A. Peak 123 from c13noar.peaks (2.32, 7.16, 132.08 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.83: HB2 PRO 43 + QD PHE 41 OK 64 68 98 98 1.8-5.7 ~127=49, 3.0/120=45, 2.3/119=45, 145/3.8=38...(9) HB2 PRO 37 + QD PHE 41 OK 52 100 55 94 2.9-13.8 129/2.2=69, 630/120=40, 1.8/124=33, 2.3/118=24...(7) HB2 PRO 37 - QD PHE 241 far 2 100 3 - 4.9-85.4 HB2 PRO 43 - QD PHE 241 far 2 68 3 - 3.3-81.4 HG2 GLU 93 - QD PHE 41 far 0 82 0 - 9.3-45.2 HG2 GLU 93 - QD PHE 241 far 0 82 0 - 9.8-48.3 Violated in 7 structures by 0.19 A. Peak 124 from c13noar.peaks (1.99, 7.16, 132.08 ppm; 4.49 A): 2 out of 9 assignments used, quality = 0.89: HB3 GLU 40 + QD PHE 41 OK 73 98 83 90 2.4-6.5 934/4.5=48, ~1612=39, 6.6=31, 3.0/119=26...(6) HB3 PRO 37 + QD PHE 41 OK 58 100 73 80 3.4-12.7 ~129=55, 1.8/123=36, 2.3/118=25, 402/6.8=6 HB ILE 61 - QD PHE 41 far 15 99 15 - 3.4-13.7 HB3 PRO 37 - QD PHE 241 far 2 100 3 - 5.8-84.3 HG3 PRO 46 - QD PHE 241 far 2 72 3 - 4.1-81.2 HG3 PRO 46 - QD PHE 41 far 2 72 3 - 6.0-12.0 HB3 GLU 40 - QD PHE 241 far 0 98 0 - 6.5-82.9 HB ILE 61 - QD PHE 241 far 0 99 0 - 6.9-82.7 HB3 ARG 78 - QD PHE 41 far 0 65 0 - 9.1-33.4 Violated in 10 structures by 0.18 A. Peak 125 from c13noar.peaks (0.94, 7.16, 132.08 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.77: * QD1 LEU 50 + QD PHE 41 OK 77 100 78 99 1.9-14.5 2510=73, 1610/2.4=53, 279/2.2=49, 2.1/2507=46...(11) QD1 ILE 61 - QD PHE 41 far 10 100 10 - 2.5-11.7 QD1 LEU 50 - QD PHE 241 poor 8 100 28 29 2.0-51.7 2510=8, 2.1/2507=6, 279/2.2=6, 2107/2.5=5...(7) QD1 ILE 61 - QD PHE 241 far 0 100 0 - 6.1-52.2 HB2 ARG 58 - QD PHE 41 far 0 70 0 - 7.8-16.6 QD2 LEU 82 - QD PHE 41 far 0 60 0 - 8.8-26.1 QD2 LEU 82 - QD PHE 241 far 0 60 0 - 9.4-38.4 HG LEU 66 - QD PHE 41 far 0 100 0 - 9.4-19.9 Violated in 8 structures by 1.93 A. Peak 126 from c13noar.peaks (6.74, 7.30, 131.81 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 60 + QE PHE 41 far 0 95 0 - 7.2-16.6 QE PHE 60 + QE PHE 241 far 0 95 0 - 8.0-55.1 Violated in 20 structures by 7.42 A. Peak 127 from c13noar.peaks (4.26, 7.30, 131.81 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.96: HA PRO 43 + QE PHE 41 OK 96 99 100 97 2.2-4.3 142/2.2=60, 119/2.2=37, ~145=28, 2.3/2662=27...(11) HA PRO 43 - QE PHE 241 far 5 99 5 - 4.3-83.9 HA VAL 102 - QE PHE 241 far 0 73 0 - 6.9-23.8 HA VAL 102 - QE PHE 41 far 0 73 0 - 9.4-60.0 Reference assignment not found: HA ALA 39 - QE PHE 41 Violated in 2 structures by 0.01 A. Peak 128 from c13noar.peaks (3.05, 7.30, 131.81 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.93: * HB3 PHE 41 + QE PHE 41 OK 93 100 100 93 4.4-4.5 1616=75, 1610/279=24, 930/6.5=22, 500/6.7=20...(7) HB3 PHE 41 - QE PHE 241 far 0 100 0 - 7.4-80.8 HB2 TYR 101 - QE PHE 241 far 0 85 0 - 7.7-26.8 HB2 TYR 101 - QE PHE 41 far 0 85 0 - 8.8-58.9 Violated in 20 structures by 0.52 A. Peak 129 from c13noar.peaks (2.31, 7.30, 131.81 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.41: HB2 PRO 37 + QE PHE 41 OK 41 99 60 69 2.8-15.6 123/2.2=30, ~124=22, 145/2.2=15, ~118=15...(7) HB2 PRO 37 - QE PHE 241 far 5 99 5 - 2.8-87.6 HG2 GLU 93 - QE PHE 41 far 0 97 0 - 8.9-46.9 HG2 GLU 93 - QE PHE 241 far 0 97 0 - 9.8-47.0 Violated in 14 structures by 2.50 A. Peak 130 from c13noar.peaks (7.36, 7.57, 131.75 ppm; 3.36 A): 0 out of 2 assignments used, quality = 0.00: H ASP 62 + QE PHE 270 far 0 60 0 - 5.9-75.0 H ASP 62 + QE PHE 70 far 0 60 0 - 7.4-9.7 Violated in 20 structures by 5.47 A. Peak 131 from c13noar.peaks (6.55, 7.57, 131.75 ppm; 2.71 A): 1 out of 1 assignment used, quality = 0.71: * QD PHE 70 + QE PHE 70 OK 71 71 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 133 from c13noar.peaks (4.98, 7.57, 131.75 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.93: * HA CYS 53 + QE PHE 70 OK 93 99 100 94 2.1-5.4 3.0/136=64, 1899/141=49, 3.0/2248=37, 2643/139=34...(6) Violated in 4 structures by 0.09 A. Peak 134 from c13noar.peaks (3.79, 7.57, 131.75 ppm; 4.05 A): 2 out of 9 assignments used, quality = 1.00: HA LYS 67 + QE PHE 70 OK 96 100 98 99 2.0-4.0 1979/2.2=69, 2189/4.4=43, 1987=39, ~575=31...(13) * HA PHE 70 + QE PHE 70 OK 91 95 100 96 4.2-4.9 1512/2.2=74, 5.6=37, ~243=35, 3.0/1568=32...(8) HA SER 63 - QE PHE 70 poor 17 87 20 - 3.4-6.9 HB3 SER 63 - QE PHE 70 far 5 100 5 - 3.4-9.0 HA THR 68 - QE PHE 70 far 0 83 0 - 5.9-8.0 HA3 GLY 99 - QE PHE 270 far 0 63 0 - 8.2-46.0 HA3 GLY 99 - QE PHE 70 far 0 63 0 - 8.4-42.0 HA THR 68 - QE PHE 270 far 0 83 0 - 8.9-83.1 HA SER 63 - QE PHE 270 far 0 87 0 - 9.4-77.7 Violated in 1 structures by 0.03 A. Peak 135 from c13noar.peaks (8.29, 7.57, 131.75 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.90: * HE1 HIS 75 + QE PHE 70 OK 90 100 90 100 2.6-9.2 42=100, 43/2.2=59 HE1 HIS 75 - QE PHE 270 far 2 100 3 - 3.8-79.5 H LYS 77 - QE PHE 70 far 0 100 0 - 7.6-12.6 Violated in 8 structures by 0.96 A. Peak 136 from c13noar.peaks (2.76, 7.57, 131.75 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.87: * HB3 CYS 53 + QE PHE 70 OK 87 92 98 97 1.8-5.3 3.0/133=59, 2239/141=47, 1.8/2248=40, 180/295=39...(8) HG3 GLU 93 - QE PHE 270 far 2 100 3 - 4.9-60.6 HB2 ASN 65 - QE PHE 270 far 2 71 3 - 3.4-78.1 HB2 ASP 74 - QE PHE 70 far 0 100 0 - 6.1-11.8 HB2 ASN 65 - QE PHE 70 far 0 71 0 - 7.1-10.0 HG3 GLU 93 - QE PHE 70 far 0 100 0 - 10.0-32.7 HB3 ASN 38 - QE PHE 70 far 0 85 0 - 10.0-29.0 Violated in 5 structures by 0.11 A. Peak 138 from c13noar.peaks (1.45, 7.57, 131.75 ppm; 4.40 A): 2 out of 17 assignments used, quality = 0.77: QB ALA 55 + QE PHE 70 OK 52 83 95 67 2.0-7.3 2303/42=46, 7.8/133=18, 8.2/136=15, 8.2/2248=12 HG3 LYS 67 + QE PHE 70 OK 52 76 98 71 2.7-4.9 162/134=30, 568/573=23, 7.7/141=19, 7.7/140=19...(6) QB ALA 92 - QE PHE 70 far 2 97 3 - 5.7-26.0 HB3 ARG 52 - QE PHE 70 far 2 96 3 - 4.1-8.3 HG2 ARG 78 - QE PHE 70 far 2 90 3 - 3.5-11.9 QB ALA 96 - QE PHE 70 far 0 76 0 - 6.0-30.1 HB2 LEU 79 - QE PHE 70 far 0 100 0 - 6.4-15.9 HD2 LYS 80 - QE PHE 70 far 0 63 0 - 7.8-16.6 HG3 LYS 80 - QE PHE 70 far 0 76 0 - 8.6-17.9 QB ALA 96 - QE PHE 270 far 0 76 0 - 9.0-25.8 HG2 LYS 77 - QE PHE 70 far 0 71 0 - 9.1-14.3 QB ALA 92 - QE PHE 270 far 0 97 0 - 9.5-32.8 HB2 LEU 79 - QE PHE 270 far 0 100 0 - 9.5-76.6 HG3 LYS 67 - QE PHE 270 far 0 76 0 - 9.6-81.0 HG2 LYS 80 - QE PHE 70 far 0 87 0 - 9.7-17.6 HG2 ARG 78 - QE PHE 270 far 0 90 0 - 9.7-76.7 QB ALA 39 - QE PHE 70 far 0 68 0 - 9.8-23.4 Violated in 1 structures by 0.16 A. Peak 139 from c13noar.peaks (0.93, 7.57, 131.75 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 66 + QE PHE 70 OK 100 100 100 100 2.6-4.6 1902=93, 2.1/141=69, 1901/2.2=63, 2.1/140=60...(15) QD1 ILE 61 - QE PHE 270 far 2 99 3 - 4.1-44.6 QD2 LEU 82 - QE PHE 70 far 2 74 3 - 4.6-15.2 QG2 VAL 84 - QE PHE 270 far 0 78 0 - 6.3-42.2 QD1 ILE 61 - QE PHE 70 far 0 99 0 - 7.7-11.8 QG2 VAL 84 - QE PHE 70 far 0 78 0 - 7.9-19.3 QD1 LEU 50 - QE PHE 70 far 0 100 0 - 8.0-11.3 QD1 LEU 50 - QE PHE 270 far 0 100 0 - 9.5-43.0 Violated in 14 structures by 0.21 A. Peak 140 from c13noar.peaks (0.77, 7.57, 131.75 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 66 + QE PHE 70 OK 96 96 100 100 1.7-4.2 2.1/141=81, 2.1/139=80, ~160=49, ~2621=48...(12) QD2 LEU 66 - QE PHE 270 far 0 96 0 - 9.3-47.9 Violated in 1 structures by 0.00 A. Peak 141 from c13noar.peaks (0.27, 7.57, 131.75 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QE PHE 70 OK 100 100 100 100 1.7-3.1 2.1/139=69, 160/2.2=64, 2.1/140=60, 256/2.2=51...(17) QD1 LEU 66 - QE PHE 270 far 0 100 0 - 8.7-49.5 Violated in 0 structures by 0.00 A. Peak 142 from c13noar.peaks (4.27, 7.29, 131.04 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.96: HA PRO 43 + HZ PHE 41 OK 96 100 100 97 2.3-4.8 127/2.2=71, 2.3/145=49, 119/3.8=33, 2041=26...(7) HA PRO 43 - HZ PHE 241 far 5 100 5 - 3.6-05.2 HA GLU 40 - HZ PHE 41 far 0 81 0 - 7.3-10.4 HA VAL 102 - HZ PHE 241 far 0 95 0 - 8.9-38.5 HA GLU 40 - HZ PHE 241 far 0 81 0 - 9.0-01.2 Reference assignment not found: HA ALA 39 - HZ PHE 41 Violated in 6 structures by 0.09 A. Peak 143 from c13noar.peaks (3.22, 7.29, 131.04 ppm; 4.61 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 46 + HZ PHE 241 far 2 76 3 - 5.8-01.3 HD3 PRO 46 + HZ PHE 41 far 0 76 0 - 7.4-13.3 Violated in 20 structures by 5.35 A. Peak 144 from c13noar.peaks (2.86, 7.29, 131.04 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASN 38 + HZ PHE 41 poor 20 65 30 - 3.9-16.2 HB2 ASN 38 + HZ PHE 241 far 2 65 3 - 5.6-05.1 HB3 TYR 101 + HZ PHE 241 far 0 57 0 - 9.8-43.6 Violated in 19 structures by 4.29 A. Peak 145 from c13noar.peaks (2.33, 7.29, 131.04 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.85: HB2 PRO 43 + HZ PHE 41 OK 80 81 100 99 2.0-5.2 2.3/142=75, ~127=51, 2662=38, 2662/2.2=35...(8) HB2 PRO 37 + HZ PHE 41 OK 29 98 40 73 3.6-18.5 129/2.2=63, 123/3.8=25, 2447/2043=4 HB2 PRO 43 - HZ PHE 241 far 4 81 5 - 3.8-06.8 HB2 PRO 37 - HZ PHE 241 far 2 98 3 - 2.0-09.3 Violated in 1 structures by 0.00 A. Peak 146 from c13noar.peaks (6.88, 6.72, 130.65 ppm; 3.46 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 94 + QE PHE 60 far 0 83 0 - 7.4-38.9 Violated in 20 structures by 23.38 A. Peak 147 from c13noar.peaks (7.08, 6.72, 130.65 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 60 + QE PHE 60 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 60 - QE PHE 260 far 0 99 0 - 6.7-62.0 Violated in 0 structures by 0.00 A. Peak 148 from c13noar.peaks (7.21, 6.72, 130.65 ppm; 3.69 A): 0 out of 4 assignments used, quality = 0.00: ! H LEU 66 - QE PHE 60 poor 12 58 35 58 3.4-6.7 4.7/158=34, 4.8/157=27, 4.4/153=8, 1947/154=5 H LEU 66 - QE PHE 260 far 0 58 0 - 5.8-83.1 H ARG 71 - QE PHE 60 far 0 89 0 - 7.1-9.4 H ARG 71 - QE PHE 260 far 0 89 0 - 9.9-79.8 Violated in 20 structures by 1.66 A. Peak 149 from c13noar.peaks (7.32, 6.72, 130.65 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 41 + QE PHE 60 far 0 71 0 - 7.2-16.6 HZ PHE 41 + QE PHE 60 far 0 64 0 - 7.7-19.6 QE PHE 41 + QE PHE 260 far 0 71 0 - 8.0-55.1 HZ PHE 41 + QE PHE 260 far 0 64 0 - 8.9-73.0 Violated in 20 structures by 7.47 A. Peak 150 from c13noar.peaks (5.90, 6.72, 130.65 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.97: * HZ PHE 60 + QE PHE 60 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 151 from c13noar.peaks (3.08, 6.72, 130.65 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.91: HB3 PHE 60 + QE PHE 60 OK 91 92 100 100 4.4-4.4 4.4=97, 1.8/154=49, 1878/158=40, 3.9/319=28...(14) HB3 PHE 60 - QE PHE 260 far 0 92 0 - 6.4-80.7 HB2 TYR 101 - QE PHE 60 far 0 93 0 - 8.5-49.5 HB3 PHE 41 - QE PHE 260 far 0 61 0 - 8.5-78.1 HE3 LYS 73 - QE PHE 60 far 0 94 0 - 9.8-18.1 Violated in 20 structures by 0.03 A. Peak 152 from c13noar.peaks (2.92, 6.72, 130.65 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.93: * HB2 CYS 53 + QE PHE 60 OK 93 99 98 96 1.8-4.1 1.8/153=55, 2235/158=34, 753/758=33, ~255=32...(13) HD2 ARG 58 - QE PHE 60 poor 15 74 20 - 3.7-6.2 HB3 ASP 62 - QE PHE 260 far 0 98 0 - 5.2-79.4 HB3 ASP 62 - QE PHE 60 far 0 98 0 - 5.2-9.8 HB3 ASP 74 - QE PHE 60 far 0 64 0 - 9.2-16.4 HD2 ARG 58 - QE PHE 260 far 0 74 0 - 9.3-82.2 Violated in 5 structures by 0.13 A. Peak 153 from c13noar.peaks (2.76, 6.72, 130.65 ppm; 3.68 A): 2 out of 7 assignments used, quality = 0.93: * HB3 CYS 53 + QE PHE 60 OK 91 93 100 98 2.0-4.1 1.8/152=76, 2239/158=38, 754/758=34, 2246=26...(11) HB2 ASN 65 + QE PHE 60 OK 25 64 43 92 2.8-7.4 2559/2.2=52, ~2558=46, 4.4/148=38, ~107=28...(7) HB2 ASN 65 - QE PHE 260 far 11 64 18 - 2.1-80.7 HB2 ASP 44 - QE PHE 60 far 0 71 0 - 9.2-19.5 HB2 ASP 74 - QE PHE 60 far 0 99 0 - 9.3-16.5 HB2 ASP 44 - QE PHE 260 far 0 71 0 - 9.5-75.1 HB3 ASN 38 - QE PHE 60 far 0 87 0 - 9.8-22.7 Violated in 5 structures by 0.04 A. Peak 154 from c13noar.peaks (2.56, 6.72, 130.65 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.99: HB2 PHE 60 + QE PHE 60 OK 98 99 100 99 4.4-4.5 4.4=73, 1.8/151=65, 2281/158=34, 1895/157=32...(15) * HB2 HIS 69 + QE PHE 60 OK 73 99 95 77 2.3-4.3 188/2.2=27, 1.8/1942=25, 1898/158=23, 1946=21...(6) HB3 TYR 59 - QE PHE 60 far 0 96 0 - 5.5-7.1 HB2 HIS 69 - QE PHE 260 far 0 99 0 - 7.2-80.6 HB2 PHE 60 - QE PHE 260 far 0 99 0 - 7.5-81.8 HB3 TYR 59 - QE PHE 260 far 0 96 0 - 7.9-80.3 HB3 ASP 44 - QE PHE 60 far 0 99 0 - 8.9-19.5 HB3 ASP 44 - QE PHE 260 far 0 99 0 - 9.4-75.4 HG2 GLU 91 - QE PHE 60 far 0 99 0 - 9.6-35.1 Violated in 5 structures by 0.06 A. Peak 156 from c13noar.peaks (1.33, 6.72, 130.65 ppm; 4.05 A): 2 out of 12 assignments used, quality = 0.98: * HB3 ARG 58 + QE PHE 60 OK 96 99 98 99 2.3-4.4 1.8/277=77, 278/2.2=46, 4.0/663=34, ~1530=32...(14) HG3 ARG 58 + QE PHE 60 OK 55 66 85 97 2.0-6.1 3.0/277=61, 5.0/663=28, ~2476=26, ~1529=26...(12) HG13 ILE 61 - QE PHE 260 poor 18 97 40 46 3.1-77.9 2.1/157=15, 111/2.2=12, 278/2.2=8, 2629/5.6=8...(7) HB3 LEU 50 - QE PHE 60 far 11 85 13 - 5.2-11.5 HG LEU 45 - QE PHE 60 far 10 76 13 - 4.5-17.0 HG13 ILE 61 - QE PHE 60 far 2 97 3 - 5.4-10.0 HG LEU 45 - QE PHE 260 far 0 76 0 - 7.5-78.7 HG LEU 79 - QE PHE 260 far 0 76 0 - 8.3-72.2 HG3 ARG 58 - QE PHE 260 far 0 66 0 - 8.4-83.3 HG2 ARG 94 - QE PHE 60 far 0 99 0 - 8.5-38.2 HB3 LEU 50 - QE PHE 260 far 0 85 0 - 8.5-79.3 HB3 ARG 58 - QE PHE 260 far 0 99 0 - 9.9-83.3 Violated in 1 structures by 0.07 A. Peak 157 from c13noar.peaks (0.93, 6.72, 130.65 ppm; 3.83 A): 2 out of 10 assignments used, quality = 0.97: * HG LEU 66 + QE PHE 60 OK 96 99 98 100 2.3-4.9 2.1/158=70, 2640/2.2=50, ~113=46, ~1908=43...(15) QD1 ILE 61 + QE PHE 260 OK 24 97 33 74 2.3-46.7 2.1/276=64, 114/2.2=8, ~111=8, ~278=5...(7) QD1 ILE 61 - QE PHE 60 far 2 97 3 - 4.1-9.1 QD1 LEU 50 - QE PHE 60 far 0 99 0 - 5.5-10.9 QD2 LEU 82 - QE PHE 260 far 0 74 0 - 6.0-42.9 QD1 LEU 50 - QE PHE 260 far 0 99 0 - 7.1-47.8 QG2 VAL 84 - QE PHE 260 far 0 74 0 - 7.3-39.0 QD2 LEU 82 - QE PHE 60 far 0 74 0 - 7.7-16.1 QG2 VAL 84 - QE PHE 60 far 0 74 0 - 8.7-21.2 HG LEU 66 - QE PHE 260 far 0 99 0 - 9.7-80.8 Violated in 7 structures by 0.19 A. Peak 158 from c13noar.peaks (0.28, 6.72, 130.65 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 66 + QE PHE 60 OK 99 99 100 100 2.1-3.5 113/2.2=78, 1907=66, 2.1/157=55, 2235/152=40...(15) QD1 LEU 66 - QE PHE 260 far 0 99 0 - 7.6-50.7 Violated in 1 structures by 0.00 A. Peak 160 from c13noar.peaks (0.28, 7.47, 130.30 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + HZ PHE 70 OK 100 100 100 100 1.8-3.7 2621=82, 141/2.2=71, 2.1/292=66, ~139=43...(9) Violated in 0 structures by 0.00 A. Peak 161 from c13noar.peaks (0.24, 7.47, 130.30 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 162 from c13noar.peaks (0.51, 7.28, 130.03 ppm; 4.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 163 from c13noar.peaks (6.42, 6.53, 129.62 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 164 from c13noar.peaks (6.22, 6.53, 129.62 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.84: * HD2 HIS 69 + QD PHE 70 OK 84 87 100 97 2.0-3.7 173=75, 295/2.2=50, 1905/256=32, 296/3.7=21...(9) Violated in 6 structures by 0.04 A. Peak 165 from c13noar.peaks (6.67, 6.53, 129.62 ppm; 3.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 166 from c13noar.peaks (7.23, 6.53, 129.62 ppm; 3.62 A): 0 out of 3 assignments used, quality = 0.00: H LEU 66 + QD PHE 70 far 0 97 0 - 5.3-7.4 H ARG 58 + QD PHE 70 far 0 63 0 - 6.9-9.6 H LEU 66 + QD PHE 270 far 0 97 0 - 7.5-78.3 Violated in 20 structures by 2.55 A. Peak 167 from c13noar.peaks (7.57, 6.53, 129.62 ppm; 2.73 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 70 + QD PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 H HIS 69 + QD PHE 70 OK 23 85 38 72 2.9-4.8 491/2.4=22, 487/243=19, 495/164=17, 494/256=14...(10) H HIS 69 - QD PHE 270 far 0 85 0 - 9.1-81.7 Violated in 0 structures by 0.00 A. Peak 168 from c13noar.peaks (7.46, 6.53, 129.62 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 70 + QD PHE 70 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 169 from c13noar.peaks (8.30, 6.53, 129.62 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.89: * HE1 HIS 75 + QD PHE 70 OK 89 98 93 98 2.3-8.3 43=85, 42/2.2=77, 4.2/287=42 HE1 HIS 75 - QD PHE 270 far 2 98 3 - 2.6-80.6 H LYS 77 - QD PHE 70 far 0 100 0 - 6.3-10.8 H LYS 77 - QD PHE 270 far 0 100 0 - 8.9-76.1 Violated in 3 structures by 0.65 A. Peak 170 from c13noar.peaks (3.79, 6.53, 129.62 ppm; 2.89 A): 2 out of 7 assignments used, quality = 0.96: HA LYS 67 + QD PHE 70 OK 81 99 98 84 1.7-3.1 2189/2.4=34, 1979=25, 3.0/575=21, 1985/4.4=20...(13) HA PHE 70 + QD PHE 70 OK 80 90 100 88 1.9-3.2 3.7=47, 3.0/243=27, 2456/287=17, 134/2.2=16...(14) HA THR 68 - QD PHE 70 far 0 76 0 - 4.4-6.3 HA SER 63 - QD PHE 70 far 0 81 0 - 5.1-8.0 HB3 SER 63 - QD PHE 70 far 0 100 0 - 5.3-10.2 HA THR 68 - QD PHE 270 far 0 76 0 - 8.0-83.9 HA SER 63 - QD PHE 270 far 0 81 0 - 9.9-77.0 Violated in 0 structures by 0.00 A. Peak 172 from c13noar.peaks (0.92, 6.53, 129.62 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.56: * HG LEU 66 + QD PHE 70 OK 56 98 58 100 4.1-6.5 139/2.2=83, 2.1/256=71, 292/3.8=57, ~141=54...(11) QD1 ILE 61 - QD PHE 270 far 2 95 3 - 4.8-45.2 QD2 LEU 82 - QD PHE 70 far 0 86 0 - 6.0-14.3 QG2 VAL 84 - QD PHE 270 far 0 63 0 - 7.1-43.2 QD1 ILE 61 - QD PHE 70 far 0 95 0 - 8.4-12.4 QG2 VAL 84 - QD PHE 70 far 0 63 0 - 8.7-17.7 QD1 LEU 50 - QD PHE 70 far 0 99 0 - 8.7-12.7 Violated in 19 structures by 1.28 A. Peak 173 from c13noar.peaks (6.54, 6.20, 128.10 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.95: * QD PHE 70 + HD2 HIS 69 OK 95 97 100 99 2.0-3.7 164=84, 2.2/295=56, 256/182=35, 1512/2454=31...(9) Violated in 3 structures by 0.01 A. Peak 176 from c13noar.peaks (7.57, 6.20, 128.10 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 70 + HD2 HIS 69 OK 100 100 100 100 2.0-4.3 295=89, 2.2/173=79, 141/182=54, 136/180=41...(8) H HIS 69 + HD2 HIS 69 OK 84 85 100 99 2.9-5.0 495=65, 482/4.0=57, 483/4.0=55, 494/182=40...(13) H HIS 69 - HD2 HIS 269 far 0 85 0 - 9.2-03.8 Violated in 0 structures by 0.00 A. Peak 179 from c13noar.peaks (2.93, 6.20, 128.10 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.95: * HB2 CYS 53 + HD2 HIS 69 OK 83 100 88 95 2.4-6.6 1.8/180=71, 2241=47, 2235/182=38, 2248/295=22...(7) HB3 HIS 69 + HD2 HIS 69 OK 71 73 100 97 2.7-3.9 4.0=89, 4.0/495=32, 272/173=22, 4.5/1524=22...(8) HD2 ARG 58 - HD2 HIS 69 far 0 89 0 - 6.9-11.8 HB3 ASP 62 - HD2 HIS 269 far 0 100 0 - 9.3-98.7 HB2 TYR 59 - HD2 HIS 69 far 0 73 0 - 9.7-12.4 Violated in 1 structures by 0.01 A. Peak 180 from c13noar.peaks (2.77, 6.20, 128.10 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.82: * HB3 CYS 53 + HD2 HIS 69 OK 82 100 88 94 1.9-5.9 2245=61, 1.8/2241=48, 2239/182=45, 136/295=33...(6) HB2 ASP 74 - HD2 HIS 69 far 0 97 0 - 6.6-13.5 HG3 GLU 93 - HD2 HIS 269 far 0 87 0 - 7.8-81.2 Violated in 10 structures by 0.55 A. Peak 181 from c13noar.peaks (2.56, 6.20, 128.10 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HB2 HIS 69 + HD2 HIS 69 OK 100 100 100 100 2.8-4.0 4.0=100 HB2 PHE 60 - HD2 HIS 69 far 0 100 0 - 6.7-10.3 HB3 TYR 59 - HD2 HIS 69 far 0 99 0 - 9.3-12.6 HB2 HIS 69 - HD2 HIS 269 far 0 100 0 - 9.9-03.3 Violated in 0 structures by 0.00 A. Peak 182 from c13noar.peaks (0.27, 6.20, 128.10 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: * QD1 LEU 66 + HD2 HIS 69 OK 98 100 100 98 1.9-4.6 1905=67, 2239/180=46, 141/295=45, 256/173=41...(10) QD1 LEU 66 - HD2 HIS 269 far 0 100 0 - 10.0-69.0 Violated in 3 structures by 0.06 A. Peak 186 from c13noar.peaks (6.75, 5.88, 128.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.81: * QE PHE 60 + HZ PHE 60 OK 81 81 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 187 from c13noar.peaks (2.93, 5.88, 128.39 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.99: * HB2 CYS 53 + HZ PHE 60 OK 97 98 100 100 1.8-5.5 152/2.2=88, 1.8/255=75, ~2246=53, ~153=49...(8) HB3 HIS 69 + HZ PHE 60 OK 55 69 88 91 3.1-6.7 1942/2.2=46, ~1946=41, 5.3/48=36, 1.8/188=36...(6) HD2 ARG 58 - HZ PHE 60 poor 19 84 23 - 5.0-8.1 HB3 ASP 62 - HZ PHE 60 far 2 98 3 - 5.7-12.1 HB3 ASP 62 - HZ PHE 260 far 0 98 0 - 6.7-00.9 HB2 TYR 59 - HZ PHE 60 far 0 69 0 - 6.8-9.1 HB2 TYR 59 - HZ PHE 260 far 0 69 0 - 8.6-01.1 Violated in 1 structures by 0.07 A. Peak 188 from c13noar.peaks (2.55, 5.88, 128.39 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.98: HB2 PHE 60 + HZ PHE 60 OK 88 94 100 94 5.8-5.8 ~151=57, 5.8=50, 154/2.2=49, 461/8.5=16...(8) HB2 HIS 69 + HZ PHE 60 OK 84 97 95 92 2.2-5.9 1946/2.2=56, ~1942=49, 5.3/48=39, 1.8/187=30 HB3 TYR 59 - HZ PHE 60 far 0 88 0 - 6.7-8.9 HB3 TYR 59 - HZ PHE 260 far 0 88 0 - 8.6-01.7 HB2 HIS 69 - HZ PHE 260 far 0 97 0 - 9.3-03.3 HB2 PHE 60 - HZ PHE 260 far 0 94 0 - 9.8-03.4 Violated in 11 structures by 0.21 A. Peak 189 from c13noar.peaks (4.18, 6.95, 120.58 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 50 - HD2 HIS 51 poor 17 40 63 68 3.4-6.1 3.6/433=42, 3.0/320=17, 5.9/191=13, 5.9/192=13 HA3 GLY 47 - HD2 HIS 51 far 3 67 5 - 4.3-12.9 HA3 GLY 47 - HD2 HIS 251 far 2 67 3 - 4.3-98.3 HA ALA 92 - HD2 HIS 51 far 0 57 0 - 6.2-41.3 HA LEU 50 - HD2 HIS 251 far 0 40 0 - 8.4-01.2 HA GLU 93 - HD2 HIS 51 far 0 65 0 - 9.2-38.6 Violated in 18 structures by 0.98 A. Peak 190 from c13noar.peaks (4.07, 6.95, 120.34 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 62 - HD2 HIS 51 poor 16 68 43 55 1.9-8.1 2144=34, 2.9/1334=31 HA2 GLY 47 - HD2 HIS 251 far 5 92 5 - 3.7-96.9 HA2 GLY 47 - HD2 HIS 51 far 2 92 3 - 4.7-13.8 HA ASP 62 - HD2 HIS 251 far 0 68 0 - 8.8-01.1 Violated in 14 structures by 2.41 A. Peak 191 from c13noar.peaks (3.29, 6.95, 120.34 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.96: HB2 HIS 51 + HD2 HIS 51 OK 96 100 100 96 2.7-4.0 4.0=80, 1.8/192=67, 430/283=37, 6.7/320=14 Violated in 12 structures by 0.13 A. Peak 192 from c13noar.peaks (2.68, 6.95, 120.34 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.82: HB3 HIS 51 + HD2 HIS 51 OK 82 83 100 100 2.7-4.0 4.0=97, 1.8/191=81, 4.0/283=42, 744/6.4=21 HG3 MET 98 - HD2 HIS 51 far 0 68 0 - 8.2-48.0 HB3 HIS 51 - HD2 HIS 251 far 0 83 0 - 8.6-03.4 HG3 MET 98 - HD2 HIS 251 far 0 68 0 - 9.4-60.7 Violated in 5 structures by 0.01 A. Peak 193 from c13noar.peaks (3.21, 7.29, 143.03 ppm; 3.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 194 from c13noar.peaks (3.21, 7.22, 143.01 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 196 from c13noar.peaks (3.29, 7.25, 120.09 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 197 from c13noar.peaks (3.17, 7.25, 120.13 ppm; 3.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 198 from c13noar.peaks (7.25, 7.25, 120.09 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 199 from c13noar.peaks (7.11, 7.25, 120.09 ppm; 2.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 201 from c13noar.peaks (3.11, 7.12, 120.18 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.72: * HB3 PHE 70 + HD2 HIS 75 OK 72 100 80 90 3.2-7.2 2.4/287=53, 3.0/2456=41, 2622=37, 1506/202=27...(6) HB3 PHE 70 - HD2 HIS 275 far 2 100 3 - 4.2-03.2 Violated in 16 structures by 1.15 A. Peak 202 from c13noar.peaks (2.96, 7.12, 120.18 ppm; 3.64 A): 1 out of 12 assignments used, quality = 0.98: HB2 HIS 75 + HD2 HIS 75 OK 98 100 100 98 2.7-3.8 4.0=77, 1.8/214=64, 1506/201=31, 517/5.7=24...(9) HE3 LYS 67 - HD2 HIS 75 far 12 93 13 - 4.6-14.5 HG SER 63 - HD2 HIS 75 far 2 100 3 - 4.0-17.1 HE3 LYS 67 - HD2 HIS 275 far 2 93 3 - 3.8-00.5 HE3 LYS 76 - HD2 HIS 75 far 0 100 0 - 5.6-7.0 HB3 HIS 69 - HD2 HIS 75 far 0 97 0 - 6.5-10.0 HB2 HIS 75 - HD2 HIS 275 far 0 100 0 - 6.8-05.6 HB3 HIS 69 - HD2 HIS 275 far 0 97 0 - 7.5-00.8 HD2 ARG 94 - HD2 HIS 75 far 0 100 0 - 7.7-34.0 HE3 LYS 80 - HD2 HIS 75 far 0 80 0 - 7.9-14.8 HE3 LYS 76 - HD2 HIS 275 far 0 100 0 - 8.1-02.9 HG SER 63 - HD2 HIS 275 far 0 100 0 - 9.8-99.0 Violated in 3 structures by 0.02 A. Peak 203 from c13noar.peaks (4.63, 7.11, 120.18 ppm; 4.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 204 from c13noar.peaks (6.18, 7.06, 120.14 ppm; 3.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 205 from c13noar.peaks (4.64, 7.06, 120.14 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 206 from c13noar.peaks (3.80, 7.06, 120.14 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 207 from c13noar.peaks (3.05, 7.06, 120.14 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 214 from c13noar.peaks (1.87, 7.12, 120.18 ppm; 3.97 A): 1 out of 15 assignments used, quality = 0.80: * HB3 HIS 75 + HD2 HIS 75 OK 80 80 100 100 2.7-4.0 4.0=100 HB3 LYS 67 - HD2 HIS 75 poor 15 65 23 - 2.7-11.8 HB3 ARG 71 - HD2 HIS 75 far 5 100 5 - 4.5-9.3 HG3 ARG 71 - HD2 HIS 75 far 4 75 5 - 3.7-9.5 HB2 ARG 78 - HD2 HIS 75 far 2 75 3 - 5.2-8.3 HB3 LYS 67 - HD2 HIS 275 far 2 65 3 - 2.8-01.9 HB3 LEU 66 - HD2 HIS 75 far 0 100 0 - 5.8-12.9 HB3 HIS 75 - HD2 HIS 275 far 0 80 0 - 5.9-06.0 HB3 LEU 54 - HD2 HIS 75 far 0 97 0 - 6.1-15.6 HB3 ARG 94 - HD2 HIS 75 far 0 100 0 - 6.7-31.8 HB3 ARG 71 - HD2 HIS 275 far 0 100 0 - 6.8-07.9 HB2 ARG 78 - HD2 HIS 275 far 0 75 0 - 7.9-03.5 HG3 ARG 71 - HD2 HIS 275 far 0 75 0 - 8.5-07.1 HB3 LEU 66 - HD2 HIS 275 far 0 100 0 - 8.6-97.1 HB VAL 102 - HD2 HIS 275 far 0 78 0 - 9.3-63.0 Violated in 2 structures by 0.00 A. Peak 217 from c13noar.peaks (1.49, 7.12, 120.18 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.92: * HG2 LYS 76 + HD2 HIS 75 OK 92 96 100 96 2.4-4.5 1.8/260=62, 2407=54, 170/1964=38, 612/615=29...(9) HG3 LYS 67 - HD2 HIS 75 lone 4 80 28 18 3.2-11.9 4.1/261=17 HG3 LYS 67 - HD2 HIS 275 far 2 80 3 - 5.2-99.3 HG2 LYS 76 - HD2 HIS 275 far 0 96 0 - 5.8-03.9 HD2 LYS 80 - HD2 HIS 75 far 0 90 0 - 7.1-12.4 QB ALA 96 - HD2 HIS 75 far 0 80 0 - 7.2-30.2 HG2 LYS 80 - HD2 HIS 75 far 0 68 0 - 7.9-13.9 HG3 LYS 80 - HD2 HIS 75 far 0 80 0 - 8.8-13.9 Violated in 13 structures by 0.14 A. Peak 218 from c13noar.peaks (7.04, 6.70, 118.28 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.99: * QD TYR 59 + QE TYR 59 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 59 - QE TYR 259 far 2 99 3 - 3.7-64.6 Violated in 0 structures by 0.00 A. Peak 219 from c13noar.peaks (3.95, 6.70, 118.28 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.88: * HA2 GLY 49 + QE TYR 59 OK 88 90 98 99 2.0-4.1 1.8/220=72, 85/2.2=63, ~86=48, 2079=43...(8) HA ILE 61 - QE TYR 59 poor 20 89 23 - 2.1-9.4 HA ILE 61 - QE TYR 259 far 7 89 8 - 3.1-80.5 HA2 GLY 49 - QE TYR 259 far 5 90 5 - 3.4-82.0 Violated in 2 structures by 0.02 A. Peak 220 from c13noar.peaks (3.64, 6.70, 118.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.92: * HA3 GLY 49 + QE TYR 59 OK 92 95 98 100 1.9-4.8 1.8/219=77, 86/2.2=73, 2080=53, ~85=45...(9) HA3 GLY 49 - QE TYR 259 far 5 95 5 - 2.8-81.0 Violated in 5 structures by 0.11 A. Peak 221 from c13noar.peaks (2.99, 6.70, 118.28 ppm; 3.60 A): 2 out of 5 assignments used, quality = 0.81: * HD3 ARG 52 + QE TYR 59 OK 65 98 73 91 2.3-7.5 1.8/2125=52, 1879=44, 3.6/224=42, 3.6/223=27...(6) HD2 ARG 52 + QE TYR 59 OK 46 68 75 90 2.0-7.9 1.8/1879=49, 2125=44, 3.6/224=42, 3.6/223=27...(6) HD2 ARG 52 - QE TYR 259 far 0 68 0 - 7.9-81.5 HD3 ARG 52 - QE TYR 259 far 0 98 0 - 8.7-81.5 HG SER 63 - QE TYR 59 far 0 71 0 - 8.7-14.7 Violated in 9 structures by 0.65 A. Peak 222 from c13noar.peaks (2.95, 6.70, 118.28 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.90: HB2 TYR 59 + QE TYR 59 OK 73 99 100 74 4.4-4.5 4.4=59, 2291/6.4=18, 1767/223=11, 1207/224=9 * HD2 ARG 52 + QE TYR 59 OK 63 85 80 93 2.0-7.9 2125=53, 1.8/1879=52, 3.6/224=45, 3.6/223=28...(6) HD2 ARG 58 - QE TYR 59 far 13 100 13 - 4.1-6.5 HB2 TYR 59 - QE TYR 259 far 2 99 3 - 3.0-83.5 HB3 ASP 62 - QE TYR 59 far 2 89 3 - 4.6-12.9 HD2 ARG 58 - QE TYR 259 far 0 100 0 - 5.7-84.6 HB3 ASP 62 - QE TYR 259 far 0 89 0 - 6.3-82.4 HB2 CYS 53 - QE TYR 59 far 0 81 0 - 7.3-11.1 HB3 HIS 69 - QE TYR 59 far 0 99 0 - 7.7-12.7 HD2 ARG 52 - QE TYR 259 far 0 85 0 - 7.9-81.5 HG SER 63 - QE TYR 59 far 0 83 0 - 8.7-14.7 HB2 CYS 53 - QE TYR 259 far 0 81 0 - 9.8-78.8 Violated in 9 structures by 0.20 A. Peak 223 from c13noar.peaks (1.58, 6.70, 118.28 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.66: * HB2 ARG 52 + QE TYR 59 OK 52 60 88 100 2.2-6.8 1.8/224=77, 90/2.2=77, ~91=52, 3.6/2125=46...(12) HG LEU 50 + QE TYR 59 OK 29 100 35 83 3.3-9.0 2.1/301=66, 872/873=26, 7.4/219=17, 7.4/220=17 HG LEU 50 - QE TYR 259 far 0 100 0 - 6.6-81.3 HB2 ARG 52 - QE TYR 259 far 0 60 0 - 6.9-82.0 Violated in 4 structures by 0.11 A. Peak 224 from c13noar.peaks (1.42, 6.70, 118.28 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.76: * HB3 ARG 52 + QE TYR 59 OK 76 90 85 99 1.9-7.5 91/2.2=63, ~90=47, 1.8/223=44, 3.6/2125=41...(11) QB ALA 39 - QE TYR 59 far 5 100 5 - 2.5-18.6 QB ALA 57 - QE TYR 59 poor 5 76 28 23 4.4-10.0 8.2=10, 6.2/820=9, 7.9/222=6 QB ALA 39 - QE TYR 259 far 0 100 0 - 7.5-54.2 HB3 ARG 52 - QE TYR 259 far 0 90 0 - 7.8-81.2 QB ALA 57 - QE TYR 259 far 0 76 0 - 9.4-49.4 QB ALA 55 - QE TYR 59 far 0 99 0 - 9.5-12.1 Violated in 13 structures by 0.89 A. Peak 228 from c13noar.peaks (0.60, 6.70, 118.28 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.46: QD1 LEU 45 + QE TYR 59 OK 46 76 68 90 2.1-14.4 93/2.2=52, 2.1/2003=40, 2670=30, ~2008=23...(6) QD1 LEU 45 - QE TYR 259 lone 3 76 28 13 2.0-52.9 93/2.2=4, 2670=3, ~2008=3, ~94=2 QD1 LEU 79 - QE TYR 59 far 0 83 0 - 8.4-17.6 Reference assignment not found: QD2 LEU 45 - QE TYR 59 Violated in 12 structures by 2.12 A. Peak 229 from c13noar.peaks (6.79, 6.79, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 87 + QE TYR 87 OK 100 100 - 100 Peak 230 from c13noar.peaks (7.12, 6.79, 118.33 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * QD TYR 87 + QE TYR 87 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 75 - QE TYR 87 far 0 100 0 - 4.5-23.9 HD2 HIS 75 - QE TYR 287 far 0 100 0 - 5.8-71.9 QD TYR 87 - QE TYR 287 far 0 100 0 - 6.4-65.8 HD22 ASN 65 - QE TYR 87 far 0 68 0 - 7.3-36.2 Violated in 0 structures by 0.00 A. Peak 231 from c13noar.peaks (5.81, 6.79, 118.33 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 232 from c13noar.peaks (4.52, 6.79, 118.33 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 58 + QE TYR 287 far 0 100 0 - 8.3-63.2 HA ARG 58 + QE TYR 87 far 0 100 0 - 9.0-33.1 Violated in 20 structures by 16.80 A. Peak 233 from c13noar.peaks (3.86, 6.79, 118.33 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.38: HB3 SER 88 + QE TYR 87 OK 38 85 98 46 2.9-5.3 953/6.5=28, 6.9/235=25 HA LEU 79 - QE TYR 87 far 7 98 8 - 4.6-19.0 HB2 SER 100 - QE TYR 87 far 7 97 8 - 4.5-31.6 HA THR 64 - QE TYR 87 far 2 99 3 - 5.9-31.3 HB3 SER 88 - QE TYR 287 far 2 85 3 - 5.9-84.9 HA LEU 79 - QE TYR 287 far 0 98 0 - 7.6-75.6 HA THR 64 - QE TYR 287 far 0 99 0 - 9.7-64.8 Violated in 9 structures by 0.15 A. Peak 234 from c13noar.peaks (3.67, 6.79, 118.33 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 235 from c13noar.peaks (3.04, 6.79, 118.33 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.93: * HB3 TYR 87 + QE TYR 87 OK 93 100 100 93 4.4-4.5 4.5=78, ~76=31, 250/6.5=25, 956/6.5=23 HB3 TYR 87 - QE TYR 287 far 0 100 0 - 6.2-84.7 HB2 TYR 101 - QE TYR 87 far 0 78 0 - 6.5-34.1 HE3 LYS 73 - QE TYR 87 far 0 76 0 - 9.2-26.9 Violated in 20 structures by 0.32 A. Peak 236 from c13noar.peaks (2.37, 6.79, 118.33 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 89 - QE TYR 87 poor 14 63 40 55 2.4-11.3 79/2.2=27, ~79=25, 8.1/233=16 HG3 GLN 89 - QE TYR 87 poor 13 63 38 55 3.6-10.8 79/2.2=27, ~79=25, 8.1/233=16 HG3 GLN 89 - QE TYR 287 far 3 63 5 - 2.8-80.3 HG2 GLN 89 - QE TYR 287 far 3 63 5 - 3.7-79.3 HG2 GLN 81 - QE TYR 287 far 2 60 3 - 3.3-81.5 HG2 GLN 81 - QE TYR 87 far 2 60 3 - 5.6-17.7 Violated in 12 structures by 1.55 A. Peak 237 from c13noar.peaks (2.02, 6.79, 118.33 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.36: HB2 GLU 85 + QE TYR 87 OK 36 100 53 68 2.3-10.0 80/2.2=55, 6.3/239=22, ~76=8 HB3 GLU 90 - QE TYR 87 far 15 100 15 - 2.0-10.8 ! HB3 GLU 91 - QE TYR 87 far 12 99 13 - 2.2-12.7 HB2 GLU 85 - QE TYR 287 far 2 100 3 - 2.1-80.9 HB3 GLU 91 - QE TYR 287 far 0 99 0 - 6.6-80.0 HB3 GLU 90 - QE TYR 287 far 0 100 0 - 6.6-83.3 HG3 ARG 78 - QE TYR 87 far 0 99 0 - 7.4-23.2 HG3 ARG 78 - QE TYR 287 far 0 99 0 - 8.6-78.1 Violated in 9 structures by 1.17 A. Peak 238 from c13noar.peaks (1.45, 6.79, 118.33 ppm; 3.97 A): 1 out of 22 assignments used, quality = 0.24: * QB ALA 92 + QE TYR 87 OK 24 97 33 76 1.9-12.0 271/2.2=61, 1814/4.5=33, ~75=4 HB2 LEU 79 - QE TYR 87 far 10 100 10 - 3.0-19.5 QB ALA 92 - QE TYR 287 far 7 97 8 - 1.9-46.5 HG2 LYS 80 - QE TYR 87 far 4 85 5 - 4.0-17.9 QB ALA 96 - QE TYR 87 far 4 73 5 - 3.5-15.9 QB ALA 55 - QE TYR 287 far 2 85 3 - 4.6-42.7 HG3 LYS 80 - QE TYR 87 far 2 73 3 - 4.6-16.5 HG3 LYS 67 - QE TYR 87 far 2 73 3 - 4.8-29.0 HB2 LEU 79 - QE TYR 287 far 0 100 0 - 5.6-73.8 HG2 LYS 77 - QE TYR 87 far 0 73 0 - 5.7-23.3 HD2 LYS 80 - QE TYR 287 far 0 60 0 - 6.1-76.3 HG2 ARG 78 - QE TYR 87 far 0 92 0 - 6.3-23.1 HD2 LYS 80 - QE TYR 87 far 0 60 0 - 6.3-18.3 HB3 ARG 52 - QE TYR 287 far 0 97 0 - 6.3-63.2 HB3 ARG 52 - QE TYR 87 far 0 97 0 - 6.3-34.5 HG3 LYS 67 - QE TYR 287 far 0 73 0 - 6.6-66.1 HG2 LYS 80 - QE TYR 287 far 0 85 0 - 7.3-78.9 QB ALA 55 - QE TYR 87 far 0 85 0 - 8.1-25.4 HG3 LYS 80 - QE TYR 287 far 0 73 0 - 8.3-77.9 QB ALA 96 - QE TYR 287 far 0 73 0 - 8.9-41.0 HG2 LYS 77 - QE TYR 287 far 0 73 0 - 9.2-78.2 HG2 ARG 78 - QE TYR 287 far 0 92 0 - 10.0-76.7 Violated in 16 structures by 2.70 A. Peak 239 from c13noar.peaks (0.97, 6.79, 118.33 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.26: QG2 VAL 84 + QE TYR 87 OK 26 83 38 83 1.9-9.6 82/2.2=76, 6.3/237=31 QG2 VAL 84 - QE TYR 287 far 4 83 5 - 5.1-49.1 QD1 LEU 54 - QE TYR 87 far 2 99 3 - 4.1-28.8 QD1 LEU 54 - QE TYR 287 far 2 99 3 - 5.8-41.6 HB2 ARG 58 - QE TYR 287 far 0 97 0 - 7.0-64.6 Violated in 15 structures by 1.77 A. Peak 240 from c13noar.peaks (0.39, 6.79, 118.33 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 241 from c13noar.peaks (8.74, 6.94, 120.17 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 242 from c13noar.peaks (6.77, 7.07, 132.94 ppm; 2.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 243 from c13noar.peaks (8.51, 7.07, 132.94 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Peak 244 from c13noar.peaks (8.76, 7.07, 132.94 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 245 from c13noar.peaks (4.54, 7.07, 132.94 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 246 from c13noar.peaks (4.67, 7.07, 132.94 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 247 from c13noar.peaks (4.95, 7.07, 132.94 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 248 from c13noar.peaks (3.05, 7.07, 132.94 ppm; 3.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 249 from c13noar.peaks (2.56, 7.07, 132.94 ppm; 3.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 250 from c13noar.peaks (2.89, 7.07, 132.94 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 251 from c13noar.peaks (0.26, 7.07, 132.94 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 255 from c13noar.peaks (2.79, 5.88, 128.39 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.87: * HB3 CYS 53 + HZ PHE 60 OK 87 91 98 98 1.9-6.0 2246/2.2=73, ~152=66, ~2242=54, 1.8/187=51 HB2 ASP 74 - HZ PHE 60 far 0 69 0 - 9.8-18.3 Violated in 5 structures by 0.21 A. Peak 256 from c13noar.peaks (0.28, 6.53, 129.62 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD PHE 70 OK 100 100 100 100 1.9-3.9 141/2.2=84, 2.1/172=75, 160/3.8=62, 1905/164=57...(15) QD1 LEU 66 - QD PHE 270 far 0 100 0 - 9.6-48.5 Violated in 0 structures by 0.00 A. Peak 258 from c13noar.peaks (3.05, 6.20, 128.10 ppm; 4.57 A): 0 out of 3 assignments used, quality = 0.00: HB2 TYR 101 + HD2 HIS 69 far 2 88 3 - 4.7-50.3 HE3 LYS 73 + HD2 HIS 69 far 0 87 0 - 7.8-17.1 HB3 TYR 87 + HD2 HIS 269 far 0 100 0 - 9.5-86.1 Violated in 20 structures by 8.73 A. Peak 259 from c13noar.peaks (5.90, 5.88, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 60 + HZ PHE 60 OK 94 94 - 100 Peak 260 from c13noar.peaks (1.66, 7.12, 120.18 ppm; 3.93 A): 2 out of 9 assignments used, quality = 0.86: * HG3 LYS 76 + HD2 HIS 75 OK 80 90 98 92 2.1-5.4 1.8/217=65, 4.1/1964=32, 2681=32, 4.8/615=20...(8) HD3 LYS 76 + HD2 HIS 75 OK 29 70 48 85 3.6-6.5 3.0/217=52, 3.0/2681=33, 5.0/1964=27, 6.1/615=15...(8) HG2 ARG 71 - HD2 HIS 75 far 3 68 5 - 3.6-10.4 HG3 LYS 73 - HD2 HIS 75 far 2 100 3 - 3.2-9.1 HD3 LYS 76 - HD2 HIS 275 far 2 70 3 - 5.3-04.7 HG3 LYS 76 - HD2 HIS 275 far 0 90 0 - 6.1-02.4 HG2 ARG 71 - HD2 HIS 275 far 0 68 0 - 7.4-08.6 HB2 LEU 54 - HD2 HIS 75 far 0 99 0 - 7.6-14.9 HG3 LYS 73 - HD2 HIS 275 far 0 100 0 - 7.7-07.6 Violated in 13 structures by 0.12 A. Peak 261 from c13noar.peaks (3.79, 7.12, 120.18 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.36: * HA PHE 70 + HD2 HIS 75 OK 36 94 40 96 2.9-6.9 2456=62, 3.0/201=61, 3.7/287=45, 2619/202=25...(6) HA LYS 67 - HD2 HIS 75 poor 17 100 30 57 2.8-9.4 2189/201=37, 170/287=26, 2619/202=6, 4.1/217=2 HA THR 68 - HD2 HIS 75 far 4 82 5 - 4.0-10.3 HA LYS 67 - HD2 HIS 275 far 2 100 3 - 4.5-00.6 HA THR 68 - HD2 HIS 275 far 2 82 3 - 3.1-04.3 HB3 SER 63 - HD2 HIS 75 far 0 99 0 - 5.9-17.9 HA SER 63 - HD2 HIS 75 far 0 86 0 - 6.4-15.3 HA PHE 70 - HD2 HIS 275 far 0 94 0 - 7.0-04.1 HA SER 63 - HD2 HIS 275 far 0 86 0 - 9.7-96.6 Violated in 18 structures by 1.97 A. Peak 263 from c13noar.peaks (3.09, 7.06, 120.14 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 264 from c13noar.peaks (4.07, 6.94, 120.17 ppm; 3.62 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 62 - HD2 HIS 51 poor 12 47 43 57 1.9-8.1 2144=35, 2.9/1334=34 HA2 GLY 47 - HD2 HIS 251 far 4 72 5 - 3.7-96.9 HA2 GLY 47 - HD2 HIS 51 far 2 72 3 - 4.7-13.8 HA ASP 62 - HD2 HIS 251 far 0 47 0 - 8.8-01.1 Violated in 13 structures by 2.27 A. Peak 265 from c13noar.peaks (0.73, 7.12, 120.18 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.73: * QD2 LEU 79 + HD2 HIS 75 OK 73 96 85 89 2.5-6.8 2.1/266=69, 45/4.2=43, 2188/1964=34 QD2 LEU 66 - HD2 HIS 75 far 9 60 15 - 5.0-10.8 QD2 LEU 66 - HD2 HIS 275 far 0 60 0 - 5.9-64.3 QD2 LEU 79 - HD2 HIS 275 far 0 96 0 - 6.2-69.8 Violated in 13 structures by 0.61 A. Peak 266 from c13noar.peaks (0.65, 7.12, 120.18 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.39: * QD1 LEU 79 + HD2 HIS 75 OK 39 68 65 88 3.1-8.2 2.1/265=75, 2624=38, 2202/4.2=18, 2203/6.4=6 QD1 LEU 79 - HD2 HIS 275 far 0 68 0 - 6.2-70.8 Violated in 15 structures by 0.86 A. Peak 269 from c13noar.peaks (2.68, 8.35, 140.00 ppm; 4.26 A): 0 out of 3 assignments used, quality = 0.00: HG3 MET 98 + HE1 HIS 269 far 2 73 3 - 4.3-70.4 HG3 MET 98 + HE1 HIS 69 far 0 73 0 - 6.8-52.6 HB3 HIS 51 + HE1 HIS 69 far 0 78 0 - 8.0-13.8 Reference assignment not found: HB2 CYS 56 - HE1 HIS 69 Violated in 20 structures by 7.65 A. Peak 270 from c13noar.peaks (3.09, 6.53, 129.62 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.76: * HB3 PHE 70 + QD PHE 70 OK 76 76 100 100 2.3-2.6 2.4=100 HB2 TYR 101 - QD PHE 70 far 0 73 0 - 5.6-45.1 HE3 LYS 73 - QD PHE 70 far 0 76 0 - 6.8-13.1 HB3 PHE 60 - QD PHE 70 far 0 100 0 - 7.1-9.0 HB3 PHE 60 - QD PHE 270 far 0 100 0 - 7.6-76.0 HB2 TYR 101 - QD PHE 270 far 0 73 0 - 9.2-42.4 Violated in 0 structures by 0.00 A. Peak 271 from c13noar.peaks (1.45, 7.11, 133.31 ppm; 4.33 A): 1 out of 20 assignments used, quality = 0.48: * QB ALA 92 + QD TYR 87 OK 48 97 53 95 2.3-10.7 238/2.2=80, 1814/2.5=58, 2339/77=31, 2.9/75=9 HB2 LEU 79 - QD TYR 87 far 10 100 10 - 4.4-18.1 QB ALA 92 - QD TYR 287 far 10 97 10 - 2.4-45.0 QB ALA 96 - QD TYR 87 far 6 76 8 - 3.3-14.6 HG2 LYS 80 - QD TYR 87 far 4 87 5 - 3.3-16.2 HG3 LYS 80 - QD TYR 87 far 4 76 5 - 4.3-15.1 HD2 LYS 80 - QD TYR 87 far 3 63 5 - 5.1-17.6 HB2 LEU 79 - QD TYR 287 far 2 100 3 - 4.5-72.2 HG3 LYS 67 - QD TYR 87 far 2 76 3 - 5.7-27.8 HD2 LYS 80 - QD TYR 287 far 2 63 3 - 5.4-74.7 HG2 LYS 77 - QD TYR 87 far 0 71 0 - 6.2-21.6 QB ALA 55 - QD TYR 287 far 0 83 0 - 6.3-41.4 HG2 ARG 78 - QD TYR 87 far 0 90 0 - 6.5-21.3 HG3 LYS 67 - QD TYR 287 far 0 76 0 - 6.6-64.6 HB3 ARG 52 - QD TYR 287 far 0 96 0 - 6.7-63.4 HG3 LYS 80 - QD TYR 287 far 0 76 0 - 7.3-76.4 QB ALA 55 - QD TYR 87 far 0 83 0 - 7.5-24.1 HG2 LYS 80 - QD TYR 287 far 0 87 0 - 7.5-77.4 HB3 ARG 52 - QD TYR 87 far 0 96 0 - 8.2-33.3 QB ALA 96 - QD TYR 287 far 0 76 0 - 8.5-40.3 Violated in 14 structures by 1.69 A. Peak 272 from c13noar.peaks (2.93, 6.53, 129.62 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.77: HB3 HIS 69 + QD PHE 70 OK 57 63 98 93 2.9-4.8 4.0/164=58, 4.5/243=42, 6.1/1512=24, 7.1=22...(9) * HB2 CYS 53 + QD PHE 70 OK 46 100 48 97 4.5-6.4 ~136=52, 2241/164=48, 2235/256=42, 2248/2.2=40...(7) HB3 ASP 74 - QD PHE 70 far 0 60 0 - 5.8-10.1 HB3 ASP 62 - QD PHE 270 far 0 100 0 - 7.5-77.7 HD2 ARG 58 - QD PHE 70 far 0 81 0 - 9.0-12.9 HB3 ASP 62 - QD PHE 70 far 0 100 0 - 9.4-11.4 Violated in 3 structures by 0.04 A. Peak 273 from c13noar.peaks (3.78, 6.20, 127.65 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 274 from c13noar.peaks (2.56, 6.20, 127.65 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 276 from c13noar.peaks (1.30, 6.72, 130.65 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 45 - QE PHE 60 far 12 93 13 - 4.5-17.0 HB3 LEU 50 - QE PHE 60 far 11 87 13 - 5.2-11.5 HG13 ILE 61 - QE PHE 260 poor 9 64 40 36 3.1-77.9 2.1/157=15, 111/2.2=9, ~114=6, 2629/5.6=4...(6) HG13 ILE 61 - QE PHE 60 far 2 64 3 - 5.4-10.0 HG LEU 45 - QE PHE 260 far 0 93 0 - 7.5-78.7 HB3 LEU 50 - QE PHE 260 far 0 87 0 - 8.5-79.3 Violated in 18 structures by 1.03 A. Peak 277 from c13noar.peaks (0.97, 6.72, 130.65 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.91: * HB2 ARG 58 + QE PHE 60 OK 91 95 98 99 2.5-4.3 1.8/156=42, 1530/2.2=38, ~278=33, 4.0/663=33...(18) QD1 LEU 54 - QE PHE 60 far 2 98 3 - 3.3-9.6 QG2 VAL 84 - QE PHE 260 far 0 81 0 - 7.3-39.0 QD1 LEU 54 - QE PHE 260 far 0 98 0 - 7.9-46.5 QG2 VAL 84 - QE PHE 60 far 0 81 0 - 8.7-21.2 Violated in 7 structures by 0.22 A. Peak 278 from c13noar.peaks (1.33, 5.88, 128.39 ppm; 4.71 A): 1 out of 7 assignments used, quality = 0.94: * HB3 ARG 58 + HZ PHE 60 OK 94 98 98 99 1.9-4.9 ~277=64, 1523/2.2=63, 2476=57, ~2475=51...(9) HG13 ILE 61 - HZ PHE 260 poor 17 98 33 53 4.5-99.0 276/2.2=30, 111/3.8=13, ~157=12, 2629/7.2=7 HG LEU 45 - HZ PHE 60 far 0 86 0 - 6.7-20.1 HB3 LEU 50 - HZ PHE 60 far 0 92 0 - 7.4-13.9 HG13 ILE 61 - HZ PHE 60 far 0 98 0 - 7.5-12.3 HG2 ARG 94 - HZ PHE 60 far 0 95 0 - 9.0-42.8 HG LEU 45 - HZ PHE 260 far 0 86 0 - 9.8-99.8 Violated in 5 structures by 0.15 A. Peak 279 from c13noar.peaks (0.93, 7.30, 131.81 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.77: * QD1 LEU 50 + QE PHE 41 OK 77 100 78 99 2.1-14.3 125/2.2=77, 1610/1616=48, ~2507=42, 2.1/2104=34...(10) QD1 ILE 61 - QE PHE 41 poor 20 100 20 - 3.0-12.7 QD1 LEU 50 - QE PHE 241 poor 8 100 28 29 3.0-49.9 125/2.2=8, ~321=6, ~2507=6, 2107/4.4=4...(7) HB2 ARG 58 - QE PHE 41 far 2 63 3 - 5.7-16.9 QD1 ILE 61 - QE PHE 241 far 0 100 0 - 6.5-50.4 HG LEU 66 - QE PHE 41 far 0 100 0 - 7.9-20.5 QD2 LEU 82 - QE PHE 41 far 0 67 0 - 9.9-26.4 Violated in 6 structures by 1.70 A. Peak 280 from c13noar.peaks (7.16, 7.30, 131.81 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 41 - QE PHE 241 far 0 100 0 - 7.0-62.7 HD22 ASN 65 - QE PHE 41 far 0 89 0 - 7.8-17.0 Violated in 0 structures by 0.00 A. Peak 281 from c13noar.peaks (0.65, 6.70, 118.28 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.69: QD2 LEU 45 + QE TYR 59 OK 69 100 70 99 1.9-14.7 2003=56, 2.1/2670=44, 2000/219=42, 1998/220=41...(11) QD2 LEU 45 - QE TYR 259 poor 5 100 23 20 2.0-51.2 2.1/2670=5, 2008/2.2=5, ~2671=3, ~93=3...(7) QD1 LEU 79 - QE TYR 59 far 0 83 0 - 8.4-17.6 Violated in 9 structures by 2.14 A. Peak 283 from c13noar.peaks (8.80, 6.95, 120.34 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: * H HIS 51 + HD2 HIS 51 OK 100 100 100 100 2.1-4.2 433=94, 430/191=60, 4.0/192=55, 3.6/189=35...(10) H ILE 61 - HD2 HIS 51 far 10 100 10 - 4.2-11.0 H ILE 61 - HD2 HIS 251 far 2 100 3 - 3.7-00.3 H ASN 65 - HD2 HIS 51 far 0 80 0 - 6.1-11.1 H ASN 65 - HD2 HIS 251 far 0 80 0 - 9.4-03.8 H HIS 51 - HD2 HIS 251 far 0 100 0 - 9.6-02.3 Violated in 0 structures by 0.00 A. Peak 284 from c13noar.peaks (4.20, 6.95, 120.34 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: * HA3 GLY 47 + HD2 HIS 51 far 5 100 5 - 4.3-12.9 HA3 GLY 47 + HD2 HIS 251 far 2 100 3 - 4.3-98.3 HA ALA 92 + HD2 HIS 51 far 0 99 0 - 6.2-41.3 HA GLU 93 + HD2 HIS 51 far 0 65 0 - 9.2-38.6 Violated in 20 structures by 5.83 A. Peak 285 from c13noar.peaks (4.11, 6.95, 120.34 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.27: HA ASP 62 + HD2 HIS 51 OK 27 94 43 68 1.9-8.1 2144=53, 2.9/1334=31 HA2 GLY 47 - HD2 HIS 251 far 4 73 5 - 3.7-96.9 ! HA2 GLY 47 - HD2 HIS 51 far 2 73 3 - 4.7-13.8 HB THR 68 - HD2 HIS 51 far 2 71 3 - 4.6-14.6 HB THR 64 - HD2 HIS 51 far 0 71 0 - 7.1-12.5 HA ASP 62 - HD2 HIS 251 far 0 94 0 - 8.8-01.1 Violated in 14 structures by 2.91 A. Peak 286 from c13noar.peaks (2.96, 6.20, 128.10 ppm; 3.78 A): 1 out of 11 assignments used, quality = 0.94: * HB3 HIS 69 + HD2 HIS 69 OK 94 98 100 96 2.7-3.9 4.0=87, 482/495=33, 4.5/1524=22, 6.1/2454=18...(9) HB2 HIS 75 - HD2 HIS 69 far 12 100 13 - 3.9-9.4 HD2 ARG 58 - HD2 HIS 69 far 0 90 0 - 6.9-11.8 HD2 ARG 52 - HD2 HIS 69 far 0 100 0 - 7.0-13.0 HG SER 63 - HD2 HIS 69 far 0 100 0 - 8.1-13.5 HE3 LYS 67 - HD2 HIS 269 far 0 92 0 - 8.5-03.7 HE3 LYS 67 - HD2 HIS 69 far 0 92 0 - 8.8-11.8 HE3 LYS 76 - HD2 HIS 69 far 0 100 0 - 8.8-14.6 HB2 HIS 75 - HD2 HIS 269 far 0 100 0 - 9.6-00.1 HD2 ARG 94 - HD2 HIS 69 far 0 100 0 - 9.7-39.9 HB2 TYR 59 - HD2 HIS 69 far 0 98 0 - 9.7-12.4 Violated in 2 structures by 0.01 A. Peak 287 from c13noar.peaks (6.51, 7.12, 120.18 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.79: QD PHE 70 + HD2 HIS 75 OK 79 93 93 92 2.2-6.0 2.4/201=74, 3.7/2456=44, 169/4.2=39, 170/261=9 QD PHE 70 - HD2 HIS 275 far 2 93 3 - 4.1-79.5 Violated in 8 structures by 0.65 A. Peak 290 from c13noar.peaks (7.36, 7.47, 130.30 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: H ASP 62 + HZ PHE 270 far 0 65 0 - 7.6-96.1 H ASP 62 + HZ PHE 70 far 0 65 0 - 7.6-11.6 Violated in 20 structures by 6.65 A. Peak 291 from c13noar.peaks (7.47, 7.56, 131.75 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 70 + QE PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 292 from c13noar.peaks (0.92, 7.47, 130.30 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.93: * HG LEU 66 + HZ PHE 70 OK 93 96 98 100 2.8-4.5 2.1/160=75, 139/2.2=73, 1901=63, ~141=47...(7) QD2 LEU 82 - HZ PHE 70 far 2 90 3 - 4.4-17.7 QD1 ILE 61 - HZ PHE 270 far 2 90 3 - 5.5-62.0 QD1 ILE 61 - HZ PHE 70 far 0 90 0 - 8.5-13.3 QD1 LEU 50 - HZ PHE 70 far 0 97 0 - 8.7-12.4 Violated in 9 structures by 0.24 A. Peak 293 from c13noar.peaks (6.55, 7.47, 130.30 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.78: QD PHE 70 + HZ PHE 70 OK 78 78 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 294 from c13noar.peaks (3.01, 7.06, 120.14 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 295 from c13noar.peaks (6.21, 7.57, 131.75 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.97: * HD2 HIS 69 + QE PHE 70 OK 97 98 100 99 2.0-4.3 164/2.2=81, 182/141=56, 176=53, 180/136=43...(8) Violated in 2 structures by 0.00 A. Peak 296 from c13noar.peaks (3.78, 6.20, 128.10 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.92: HA PHE 70 + HD2 HIS 69 OK 87 89 100 98 2.6-4.4 3.7/173=66, 2454=56, 3.0/1524=43, 5.6/295=37...(7) HA LYS 67 + HD2 HIS 69 OK 41 99 45 93 4.8-6.8 1979/173=56, 1985/6.0=34, 6.3/182=32, 134/295=27...(8) HA SER 63 - HD2 HIS 69 far 0 78 0 - 6.3-10.8 HA THR 68 - HD2 HIS 69 far 0 73 0 - 6.3-8.0 HB3 SER 63 - HD2 HIS 69 far 0 100 0 - 6.4-13.0 HA THR 68 - HD2 HIS 269 far 0 73 0 - 7.5-05.6 Violated in 1 structures by 0.00 A. Peak 297 from c13noar.peaks (7.04, 6.20, 128.10 ppm; 4.18 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 59 + HD2 HIS 69 far 0 100 0 - 8.9-11.3 Violated in 20 structures by 6.26 A. Peak 298 from c13noar.peaks (7.86, 6.20, 128.10 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: H SER 72 + HD2 HIS 69 far 0 65 0 - 6.1-9.1 H LEU 79 + HD2 HIS 69 far 0 85 0 - 7.0-15.0 Violated in 20 structures by 3.15 A. Peak 300 from c13noar.peaks (5.04, 7.08, 132.29 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.92: * HA ARG 52 + QD PHE 60 OK 92 100 100 92 1.8-4.3 751/763=60, 317/315=50, ~1574=16, ~1870=14...(9) HA ARG 52 - QD PHE 260 far 0 100 0 - 9.8-81.7 Violated in 0 structures by 0.00 A. Peak 301 from c13noar.peaks (0.92, 6.70, 118.28 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.57: QD1 LEU 50 + QE TYR 59 OK 57 98 73 81 2.2-7.0 1686/873=36, 2.1/223=27, 6.4/219=26, 6.4/220=26...(7) QD1 LEU 50 - QE TYR 259 far 7 98 8 - 4.4-50.4 QD1 ILE 61 - QE TYR 259 far 7 93 8 - 4.1-49.6 QD1 ILE 61 - QE TYR 59 lone 2 93 23 8 4.2-11.0 8.8/820=5, 1876/8.9=3 HG LEU 66 - QE TYR 59 far 0 97 0 - 6.1-9.5 QG2 VAL 84 - QE TYR 59 far 0 60 0 - 7.2-25.9 HG LEU 66 - QE TYR 259 far 0 97 0 - 8.7-79.3 QD2 LEU 82 - QE TYR 59 far 0 87 0 - 9.6-20.2 Violated in 13 structures by 0.98 A. Peak 304 from c13noar.peaks (2.76, 6.96, 142.99 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 305 from c13noar.peaks (2.62, 6.91, 142.86 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 306 from c13noar.peaks (2.58, 6.98, 142.72 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 307 from c13noar.peaks (2.80, 6.88, 142.52 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 308 from c13noar.peaks (2.69, 6.90, 140.69 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 309 from c13noar.peaks (2.81, 6.98, 136.94 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 310 from c13noar.peaks (2.57, 6.98, 133.55 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 311 from c13noar.peaks (2.57, 6.89, 133.54 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 312 from c13noar.peaks (2.66, 6.98, 132.57 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from c13noar.peaks (2.81, 6.98, 132.18 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 314 from c13noar.peaks (2.65, 6.88, 131.67 ppm; 5.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 315 from c13noar.peaks (2.57, 6.98, 131.43 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 316 from c13noar.peaks (2.60, 6.92, 130.38 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 317 from c13noar.peaks (2.58, 6.92, 120.84 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from c13noar.peaks (2.67, 6.99, 116.60 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 320 from c13noar.peaks (1.29, 6.95, 120.34 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.76: HB3 LEU 50 + HD2 HIS 51 OK 76 78 100 98 2.0-6.3 4.4/283=71, 3.0/189=52, 6.7/191=47, 6.7/192=46...(6) HG2 ARG 52 - HD2 HIS 51 far 9 63 15 - 4.4-9.8 HG LEU 45 - HD2 HIS 51 far 4 87 5 - 6.8-14.9 HB3 LEU 50 - HD2 HIS 251 far 2 78 3 - 6.1-00.4 HG LEU 45 - HD2 HIS 251 far 0 87 0 - 7.3-01.2 Violated in 4 structures by 0.05 A. Peak 321 from c13noar.peaks (0.80, 7.16, 132.08 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.77: QD2 LEU 50 + QD PHE 41 OK 77 100 78 100 1.9-16.5 1611/2.4=92, 2.1/125=90, 2507=86, ~1610=69...(12) QD2 LEU 50 - QD PHE 241 poor 13 100 30 43 2.1-50.5 2507=12, 2.1/2510=10, ~279=7, ~2107=7...(8) Violated in 5 structures by 1.62 A. Peak 322 from c13noar.peaks (2.96, 8.35, 140.00 ppm; 5.50 A): 1 out of 11 assignments used, quality = 0.97: HB3 HIS 69 + HE1 HIS 69 OK 97 97 100 100 4.7-5.3 5.3=100 HD2 ARG 58 - HE1 HIS 69 poor 20 89 23 - 5.2-12.9 HB2 HIS 75 - HE1 HIS 69 far 15 100 15 - 4.4-12.9 HD2 ARG 52 - HE1 HIS 69 far 2 100 3 - 3.5-15.5 HD2 ARG 94 - HE1 HIS 69 far 2 100 3 - 6.6-43.6 HE3 LYS 76 - HE1 HIS 69 far 2 100 3 - 6.8-18.3 HE3 LYS 67 - HE1 HIS 269 far 2 93 3 - 4.8-05.9 HE3 LYS 80 - HE1 HIS 69 far 0 81 0 - 8.2-25.8 HG SER 63 - HE1 HIS 269 far 0 100 0 - 8.4-03.8 HB2 TYR 59 - HE1 HIS 69 far 0 97 0 - 8.6-13.9 HB3 HIS 69 - HE1 HIS 269 far 0 97 0 - 8.7-06.1 Violated in 0 structures by 0.00 A. Peak 323 from c13noar.peaks (2.93, 8.35, 140.00 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.90: HB2 CYS 53 + HE1 HIS 69 OK 68 100 73 94 3.9-9.2 2241/4.2=69, 2016/2010=65, 187/48=42, 2248/7.6=7 HB3 HIS 69 + HE1 HIS 69 OK 68 68 100 100 4.7-5.3 5.3=100 HD2 ARG 58 - HE1 HIS 69 poor 19 85 23 - 5.2-12.9 HB3 ASP 62 - HE1 HIS 269 far 0 100 0 - 7.8-98.2 HB2 TYR 59 - HE1 HIS 69 far 0 68 0 - 8.6-13.9 HB3 HIS 69 - HE1 HIS 269 far 0 68 0 - 8.7-06.1 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.559 Average number of used assignments : 0.863 Average rank of reference assignment: 1.054 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 4.39 A Atom Residue Shift Peaks Used Expect HG3 PRO 37 1.914 18 1 8 HB3 ARG 78 1.959 7 0 12 HG3 GLU 93 2.755 18 0 5 HG2 ARG 94 1.336 26 2 9 HE ARG 94 6.858 7 0 5 HA ALA 95 4.230 25 1 4 QB ALA 95 1.048 9 0 7 HA ALA 96 4.307 35 1 4 HG3 MET 98 2.653 15 1 4 H GLY 99 8.451 7 2 7 HB3 SER 100 4.431 27 1 4 H ASP 236 8.455 15 0 5 HA ASP 236 4.884 0 0 5 HB2 ASP 236 2.815 6 0 6 HB3 ASP 236 2.601 6 0 6 HA PRO 237 4.428 4 0 7 HB2 PRO 237 2.317 8 0 12 HB3 PRO 237 1.983 4 0 12 HG2 PRO 237 2.026 8 0 8 HG3 PRO 237 1.914 0 0 8 HD2 PRO 237 3.862 0 0 13 HD3 PRO 237 3.862 0 0 13 H ASN 238 8.506 9 0 14 HA ASN 238 4.731 2 0 6 HB2 ASN 238 2.889 10 0 6 HB3 ASN 238 2.777 7 0 6 HD21 ASN 238 7.805 4 0 7 HD22 ASN 238 6.962 4 0 7 H ALA 239 7.862 6 0 13 HA ALA 239 4.304 4 0 3 QB ALA 239 1.423 11 0 13 H GLU 240 8.201 8 0 10 HA GLU 240 4.293 8 0 6 HB2 GLU 240 1.896 5 0 6 HB3 GLU 240 1.994 4 0 6 HG3 GLU 240 2.181 3 0 5 H PHE 241 8.100 9 0 9 HA PHE 241 4.451 1 0 4 HB3 PHE 241 3.050 11 0 5 QD PHE 241 7.157 10 0 13 QE PHE 241 7.297 6 0 9 HZ PHE 241 7.294 4 0 5 H ASP 242 8.117 15 0 9 HA ASP 242 4.881 2 0 9 HB2 ASP 242 2.609 8 0 9 HB3 ASP 242 2.387 8 0 9 HA PRO 243 4.267 5 0 10 HB2 PRO 243 2.347 8 0 10 HB3 PRO 243 2.027 4 0 10 HG2 PRO 243 1.944 0 0 11 HG3 PRO 243 2.023 4 0 11 HD2 PRO 243 3.844 6 0 13 HD3 PRO 243 3.676 5 0 13 H ASP 244 8.306 10 0 16 HA ASP 244 4.629 1 0 4 HB2 ASP 244 2.736 6 0 6 HB3 ASP 244 2.554 11 0 6 H LEU 245 7.508 20 0 12 HA LEU 245 4.548 4 0 8 HB2 LEU 245 0.874 10 0 9 HB3 LEU 245 1.246 10 0 9 HG LEU 245 1.311 5 0 8 QD1 LEU 245 0.582 7 0 16 QD2 LEU 245 0.640 14 0 16 HA PRO 246 4.393 3 0 6 HB2 PRO 246 1.626 0 0 6 HB3 PRO 246 2.238 1 0 6 HG3 PRO 246 2.045 0 0 8 HD2 PRO 246 3.779 7 0 12 HD3 PRO 246 3.199 11 0 12 H GLY 247 9.307 8 0 11 HA2 GLY 247 4.084 5 0 3 HA3 GLY 247 4.196 5 0 3 H GLY 248 8.117 9 0 6 HA2 GLY 248 3.556 5 0 5 HA3 GLY 248 3.829 3 0 5 H GLY 249 7.907 11 0 9 HA2 GLY 249 3.964 7 0 11 HA3 GLY 249 3.649 7 0 11 H LEU 250 7.288 11 0 12 HA LEU 250 4.155 9 0 7 HB2 LEU 250 1.222 15 0 8 HB3 LEU 250 1.315 10 0 8 HG LEU 250 1.581 5 0 7 QD1 LEU 250 0.932 9 0 12 QD2 LEU 250 0.800 9 0 12 H HIS 251 8.792 14 0 12 HA HIS 251 4.888 0 0 5 HB2 HIS 251 3.288 6 0 13 HB3 HIS 251 2.699 6 0 13 HD2 HIS 251 6.943 8 0 7 HE1 HIS 251 8.063 2 0 4 H ARG 252 8.680 11 0 14 HA ARG 252 5.044 0 0 15 HB2 ARG 252 1.606 9 0 11 HB3 ARG 252 1.437 7 0 11 HG2 ARG 252 1.265 2 0 10 HG3 ARG 252 1.141 4 0 10 HD2 ARG 252 2.967 8 0 7 HD3 ARG 252 3.002 5 0 7 H CYS 253 8.712 5 0 19 HA CYS 253 4.986 1 0 14 HB2 CYS 253 2.927 4 0 19 HB3 CYS 253 2.773 3 0 19 H LEU 254 9.306 5 0 12 HA LEU 254 4.134 2 0 12 HB2 LEU 254 1.669 4 0 9 HB3 LEU 254 1.857 7 0 9 HG LEU 254 1.742 3 0 7 QD1 LEU 254 0.979 4 0 11 QD2 LEU 254 0.882 5 0 11 H ALA 255 8.374 4 0 13 HA ALA 255 4.137 4 0 6 QB ALA 255 1.429 11 0 13 H CYS 256 8.942 4 0 14 HA CYS 256 4.201 1 0 6 HB2 CYS 256 2.638 5 0 12 HB3 CYS 256 3.245 6 0 12 H ALA 257 7.962 5 0 11 HA ALA 257 3.898 0 0 7 QB ALA 257 1.398 2 0 7 H ARG 258 7.259 7 0 15 HA ARG 258 4.521 1 0 10 HB2 ARG 258 0.961 7 0 15 HB3 ARG 258 1.331 6 0 15 HG2 ARG 258 1.523 5 0 10 HG3 ARG 258 1.359 8 0 10 HD2 ARG 258 2.948 4 0 10 HD3 ARG 258 3.180 3 0 10 H TYR 259 8.335 10 0 11 HA TYR 259 4.717 3 0 11 HB2 TYR 259 2.955 10 0 9 HB3 TYR 259 2.567 10 0 9 QD TYR 259 7.031 14 0 16 QE TYR 259 6.695 10 0 8 H PHE 260 8.516 13 1 9 HA PHE 260 4.718 0 0 8 HB2 PHE 260 2.562 9 2 18 HB3 PHE 260 3.092 7 0 18 QD PHE 260 7.075 15 2 21 QE PHE 260 6.730 12 1 16 HZ PHE 260 5.889 3 0 11 HA ILE 261 3.965 9 1 8 HG12 ILE 261 1.488 14 1 11 HG13 ILE 261 1.325 11 2 11 QD1 ILE 261 0.937 13 2 10 H ASP 262 7.391 16 4 19 HA ASP 262 4.095 6 0 7 HB3 ASP 262 2.931 0 0 11 H SER 263 8.331 6 0 9 HA SER 263 3.806 9 0 17 HB2 SER 263 3.914 5 0 8 HB3 SER 263 3.783 4 0 8 HG SER 263 2.968 0 0 8 H THR 264 7.904 15 0 12 HA THR 264 3.855 9 0 10 HB THR 264 4.133 11 0 8 QG2 THR 264 1.178 0 0 5 H ASN 265 8.775 14 0 12 HA ASN 265 4.348 2 0 11 HB2 ASN 265 2.733 6 0 13 HB3 ASN 265 2.878 13 0 13 HD21 ASN 265 8.691 9 0 13 HD22 ASN 265 7.143 10 0 13 H LEU 266 7.242 15 0 18 HA LEU 266 2.860 12 0 17 HB2 LEU 266 1.023 7 0 17 HB3 LEU 266 1.865 10 0 17 HG LEU 266 0.933 10 0 19 QD1 LEU 266 0.275 16 0 34 QD2 LEU 266 0.757 4 0 34 H LYS 267 7.986 16 0 15 HA LYS 267 3.792 8 0 15 HB3 LYS 267 1.894 11 0 10 HG2 LYS 267 1.632 5 0 16 HG3 LYS 267 1.472 3 0 16 HD3 LYS 267 1.697 10 0 5 HE3 LYS 267 2.979 2 0 4 H THR 268 8.124 10 0 13 HA THR 268 3.808 12 0 9 HB THR 268 4.133 7 0 5 QG2 THR 268 1.218 5 0 8 H HIS 269 7.585 14 0 15 HA HIS 269 4.247 3 0 6 HB2 HIS 269 2.558 7 0 11 HB3 HIS 269 2.955 6 0 11 HD2 HIS 269 6.198 8 0 12 HE1 HIS 269 8.349 6 0 1 H PHE 270 7.909 12 0 15 HA PHE 270 3.801 6 0 6 HB3 PHE 270 3.112 8 0 9 QD PHE 270 6.525 8 0 19 QE PHE 270 7.566 8 0 19 HZ PHE 270 7.467 2 0 8 H ARG 271 7.197 12 0 14 HA ARG 271 4.423 0 0 7 HB2 ARG 271 2.090 6 0 7 HB3 ARG 271 1.863 9 0 7 HG2 ARG 271 1.690 5 0 8 HG3 ARG 271 1.844 5 0 8 HD3 ARG 271 3.238 6 0 6 H SER 272 7.828 9 0 13 HA SER 272 4.457 1 0 6 HB2 SER 272 4.229 3 0 10 HB3 SER 272 4.221 2 0 10 H LYS 273 8.993 7 0 11 HA LYS 273 4.027 6 0 14 HB2 LYS 273 1.948 5 0 11 HB3 LYS 273 1.910 12 0 11 HG3 LYS 273 1.667 4 0 8 HD3 LYS 273 1.774 3 0 6 HE3 LYS 273 3.066 0 0 4 H ASP 274 8.502 9 0 13 HA ASP 274 4.393 0 0 12 HB2 ASP 274 2.762 5 0 6 HB3 ASP 274 2.898 4 0 6 H HIS 275 7.522 11 0 14 HA HIS 275 4.111 7 0 8 HB2 HIS 275 2.968 7 0 9 HB3 HIS 275 1.888 8 0 9 HD2 HIS 275 7.112 9 0 10 HE1 HIS 275 8.291 5 0 3 H LYS 276 7.639 10 0 16 HA LYS 276 3.727 9 0 15 HB3 LYS 276 1.899 18 0 12 HG2 LYS 276 1.504 6 0 10 HG3 LYS 276 1.680 5 0 10 HD2 LYS 276 1.627 6 0 9 HD3 LYS 276 1.689 5 0 9 HE3 LYS 276 2.967 2 0 13 H LYS 277 8.298 11 0 20 HA LYS 277 4.028 8 0 13 HB3 LYS 277 1.907 7 0 7 HG2 LYS 277 1.424 5 0 9 HG3 LYS 277 1.570 2 0 9 HD3 LYS 277 1.717 8 0 5 H ARG 278 7.534 9 0 17 HA ARG 278 4.125 8 0 11 HB2 ARG 278 1.890 7 0 9 HB3 ARG 278 1.959 1 0 9 HG2 ARG 278 1.433 5 0 10 HG3 ARG 278 2.029 8 0 10 HD2 ARG 278 3.457 6 0 7 HD3 ARG 278 3.203 4 0 7 H LEU 279 7.836 15 0 17 HA LEU 279 3.871 10 0 13 HB2 LEU 279 1.447 9 0 9 HB3 LEU 279 1.602 8 0 9 HG LEU 279 1.355 7 0 10 QD1 LEU 279 0.625 9 0 10 QD2 LEU 279 0.739 0 0 10 H LYS 280 7.600 14 0 19 HA LYS 280 4.129 7 0 11 HB2 LYS 280 1.914 19 0 11 HB3 LYS 280 1.914 18 0 11 HG2 LYS 280 1.467 7 0 8 HG3 LYS 280 1.472 5 0 8 HD2 LYS 280 1.477 0 0 9 HD3 LYS 280 1.707 8 0 9 HE3 LYS 280 2.986 1 0 6 H GLN 281 7.946 8 0 15 HA GLN 281 4.147 16 0 9 HB3 GLN 281 2.241 3 0 10 HG2 GLN 281 2.400 9 0 6 HG3 GLN 281 2.563 7 0 6 HE21 GLN 281 7.540 3 0 5 HE22 GLN 281 6.858 1 0 5 H LEU 282 7.879 7 0 12 HA LEU 282 4.289 3 0 6 HB2 LEU 282 1.594 7 0 6 HB3 LEU 282 1.789 4 0 6 HG LEU 282 1.752 1 0 9 QD2 LEU 282 0.902 6 0 13 H SER 283 7.850 7 0 11 HA SER 283 4.403 3 0 3 HB3 SER 283 3.985 5 0 4 H VAL 284 7.751 8 0 7 HA VAL 284 4.240 0 0 4 HB VAL 284 2.171 7 0 4 QG2 VAL 284 0.952 5 0 5 H GLU 285 8.223 9 0 8 HA GLU 285 4.596 4 0 5 HB2 GLU 285 2.024 8 0 4 HB3 GLU 285 1.902 8 0 4 HG3 GLU 285 2.318 9 0 4 HA PRO 286 4.401 0 0 3 HB3 PRO 286 2.221 2 0 3 HG2 PRO 286 1.814 0 0 3 H TYR 287 8.142 7 0 6 HA TYR 287 4.588 0 0 4 HB3 TYR 287 3.043 10 0 4 QD TYR 287 7.113 10 0 8 QE TYR 287 6.787 8 0 3 H SER 288 8.173 7 0 7 HA SER 288 4.474 1 0 4 HB3 SER 288 3.881 0 0 5 H GLN 289 8.539 7 0 9 HA GLN 289 4.233 8 0 6 HB3 GLN 289 2.099 5 0 7 HG2 GLN 289 2.399 9 0 8 HG3 GLN 289 2.399 9 0 8 HE21 GLN 289 7.672 2 0 4 HE22 GLN 289 6.844 1 0 4 H GLU 290 8.472 6 0 8 HA GLU 290 4.386 0 0 3 HB3 GLU 290 2.022 7 0 3 H GLU 291 8.187 5 0 10 HA GLU 291 4.142 14 0 5 HB3 GLU 291 2.031 7 0 6 HG2 GLU 291 2.556 0 0 4 H ALA 292 8.189 6 0 7 HA ALA 292 4.202 0 0 4 QB ALA 292 1.459 0 0 7 H GLU 293 8.224 5 0 8 HA GLU 293 4.169 11 0 6 HB3 GLU 293 2.060 5 0 5 HG2 GLU 293 2.301 10 0 5 HG3 GLU 293 2.755 0 0 5 H ARG 294 8.035 7 0 12 HA ARG 294 4.218 6 0 8 HB3 ARG 294 1.866 7 0 8 HG2 ARG 294 1.336 6 0 7 HG3 ARG 294 1.716 1 0 7 HD2 ARG 294 2.967 1 0 6 HD3 ARG 294 3.198 7 0 6 HE ARG 294 6.858 1 0 5 H ALA 295 8.140 8 0 6 HA ALA 295 4.230 0 0 4 QB ALA 295 1.048 1 0 7 H ALA 296 8.021 4 0 6 HA ALA 296 4.307 1 0 4 QB ALA 296 1.472 1 0 6 H GLY 297 8.163 5 0 5 HA3 GLY 297 4.007 2 0 3 H MET 298 8.123 4 0 6 HA MET 298 4.550 0 0 4 HB3 MET 298 2.166 5 0 4 HG3 MET 298 2.653 0 0 4 H GLY 299 8.451 3 0 7 HA2 GLY 299 3.564 5 0 3 HA3 GLY 299 3.816 2 0 3 H SER 300 8.142 3 0 7 HA SER 300 4.487 1 0 4 HB2 SER 300 3.851 1 0 4 HB3 SER 300 4.431 2 0 4 H TYR 301 8.215 9 0 8 HA TYR 301 4.555 1 0 4 HB2 TYR 301 3.065 1 0 4 HB3 TYR 301 2.892 10 0 4 H VAL 302 7.822 7 0 8 HA VAL 302 4.285 3 0 4 HB VAL 302 1.889 3 0 4 QG1 VAL 302 0.884 3 0 4 QG2 VAL 302 0.876 0 0 4 Peaks: selected : 3154 with assignment : 2081 without assignment : 1073 with diagonal assignment : 302 Cross peaks: with off-diagonal assignment : 1779 with unique assignment : 1356 with short-range assignment |i-j|<=1: 1409 with medium-range assignment 1<|i-j|<5 : 213 with long-range assignment |i-j|>=5: 157 Comparison with reference assignment: Cross peaks with reference assignment : 1635 with identical reference assignment : 1158 with compatible reference assignment : 1503 with incompatible reference assignment : 34 with additional reference assignment : 111 with additional assignment : 242