Peak 1 from n15no.peaks (4.55, 7.82, 127.51 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.87: * HA TYR 101 + H VAL 102 OK 87 100 100 87 2.1-2.8 3.6=61, 3.0/86=29, 3.0/1516=28, 3.0/1783=16...(7) HA MET 98 - H VAL 102 far 0 100 0 - 8.3-13.3 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 2 assignments used, quality = 0.97: * QG2 VAL 102 + H VAL 102 OK 88 89 100 99 1.9-4.0 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 2.0-4.0 3.9=94, 2.1/2497=56, 6.1/1=24, 6.3/1516=20...(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 2 assignments used, quality = 0.99: * HB VAL 102 + H VAL 102 OK 99 99 100 100 2.6-3.7 3.9=100 HB3 ARG 94 - H VAL 302 far 0 56 0 - 7.3-76.9 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 2 assignments used, quality = 0.99: * HA VAL 102 + H VAL 102 OK 99 99 100 100 2.3-2.9 2.9=100 HA ALA 96 - H VAL 302 far 0 86 0 - 8.1-79.1 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 0 assignments used, quality = 0.00: 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): 1 out of 3 assignments used, quality = 0.97: * HA ALA 39 + H ALA 39 OK 97 97 100 100 2.3-2.9 3.0=100 HA GLU 40 - H ALA 39 far 12 99 13 - 4.2-5.5 HA PRO 43 - H ALA 39 far 0 58 0 - 5.9-12.8 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 1 assignment 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...(11) Violated in 1 structures by 0.00 A. Peak 35 from n15no.peaks (1.42, 7.86, 123.93 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 39 + H ALA 39 OK 99 99 100 100 2.0-2.9 2.9=100 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 1 assignment used, quality = 0.90: * HA ASN 38 + H ALA 39 OK 90 90 100 100 2.5-3.6 3.6=100 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 2 assignments used, quality = 0.89: * HB3 ASN 38 + H ALA 39 OK 80 81 100 98 2.3-4.5 4.4=86, 4.1/34=57, 1.8/2496=48, 2327/2.9=27 HB2 ASP 36 + H ALA 39 OK 48 85 75 76 2.3-5.8 1753/2.9=48, ~1754=39, 7.6/34=16, 1755/8.4=5 Violated in 1 structures by 0.00 A. Peak 38 from n15no.peaks (8.20, 7.86, 123.93 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 40 + H ALA 39 OK 99 99 100 100 1.9-4.1 276=100, 2315/3.0=66, 273/2.9=64, ~280=24...(11) H GLU 85 - H ALA 239 far 0 83 0 - 8.2-88.0 Violated in 7 structures by 0.07 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 2 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 0 87 0 - 3.8-13.0 Violated in 2 structures by 0.00 A. Peak 50 from n15no.peaks (4.16, 8.19, 123.85 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.69: HA GLU 91 + H ALA 92 OK 69 79 100 88 2.3-3.5 3.6=68, 3.0/51=45, 4.9/49=24, ~683=5 HA GLU 93 - H ALA 92 far 2 98 3 - 3.9-5.8 Violated in 8 structures by 0.08 A. Peak 51 from n15no.peaks (2.02, 8.19, 123.85 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.83: * HB3 GLU 91 + H ALA 92 OK 83 98 100 84 1.9-3.4 3.0/50=57, 4.6=39, 6.0/49=18, 939/4.6=17 HB3 GLU 90 - H ALA 92 far 0 99 0 - 4.3-7.5 HB2 GLU 85 - H ALA 92 far 0 99 0 - 6.2-20.1 Violated in 7 structures by 0.02 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 0 assignments used, quality = 0.00: Peak 55 from n15no.peaks (4.23, 8.14, 123.77 ppm; 3.11 A): 2 out of 4 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 far 2 61 3 - 3.9-8.3 HA GLN 89 - H ALA 95 far 0 99 0 - 5.2-17.2 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 1 assignment used, quality = 0.00: QB ALA 92 - H ALA 95 poor 6 61 48 20 2.3-7.1 6.2/59=12, 8.0/57=6, 7.5/55=4 Violated in 15 structures by 1.38 A. Peak 57 from n15no.peaks (1.86, 8.14, 123.77 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.85: * HB3 ARG 94 + H ALA 95 OK 85 98 100 87 2.0-4.0 4.6=49, 3.9/59=46, 3.0/55=30, 684/5.1=24...(7) Violated in 7 structures by 0.08 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 2 assignments used, quality = 0.66: H ARG 94 + H ALA 95 OK 66 79 100 84 1.9-3.6 4.5=44, 3.9/57=37, 3.0/55=27, 1936/5.1=23...(7) HE1 HIS 51 - H ALA 95 far 0 98 0 - 9.6-51.4 Reference assignment not found: H ALA 96 - H ALA 95 Violated in 3 structures by 0.03 A. Peak 60 from n15no.peaks (1.63, 8.14, 123.77 ppm; 4.61 A): 0 out of 1 assignment used, quality = 0.00: HG2 LYS 67 + H ALA 95 far 0 99 0 - 8.0-49.0 Violated in 20 structures by 29.92 A. Peak 61 from n15no.peaks (2.08, 8.54, 123.60 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.70: * HB3 GLN 89 + H GLN 89 OK 70 78 100 89 2.5-3.5 4.0=71, 3.0/65=22, 3.0/65=22, 6.5/62=16...(7) HB3 GLU 93 - H GLN 89 far 0 84 0 - 5.7-16.0 Violated in 3 structures by 0.00 A. Peak 62 from n15no.peaks (4.45, 8.54, 123.60 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.72: * HA SER 88 + H GLN 89 OK 72 80 100 90 2.1-3.5 3.6=81, 3.0/68=35, 6.5/61=13, 7.1/65=5 Violated in 3 structures by 0.02 A. Peak 63 from n15no.peaks (4.22, 8.54, 123.60 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.94: * HA GLN 89 + H GLN 89 OK 94 94 100 100 2.3-2.9 2.9=100 HA ARG 94 - H GLN 89 far 0 98 0 - 5.2-17.5 HA ALA 95 - H GLN 89 far 0 97 0 - 5.8-20.1 HA ALA 92 - H GLN 89 far 0 80 0 - 6.6-11.8 HA VAL 84 - H GLN 89 far 0 84 0 - 7.3-14.6 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 3 assignments used, quality = 1.00: HG2 GLN 89 + H GLN 89 OK 93 94 100 99 2.0-4.9 3.0/61=73, 5.0=60, 1.8/1844=38, 263/2.9=36...(9) * HG3 GLN 89 + H GLN 89 OK 93 94 100 99 2.0-4.5 3.0/61=73, 5.0=60, 1.8/1844=37, 263/2.9=36...(9) HG2 GLN 81 - H GLN 89 far 0 93 0 - 9.3-22.5 Violated in 0 structures by 0.00 A. Peak 66 from n15no.peaks (3.97, 8.54, 123.60 ppm; 4.36 A): 0 out of 1 assignment used, quality = 0.00: HB3 SER 83 + H GLN 89 far 0 93 0 - 7.8-17.8 Violated in 20 structures by 10.85 A. Peak 67 from n15no.peaks (3.85, 8.54, 123.60 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 68 from n15no.peaks (8.19, 8.54, 123.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.92: * H SER 88 + H GLN 89 OK 92 92 100 100 2.0-4.3 4.6=87, 3.0/62=82, 953/4.5=42, 7.4/61=21...(9) H GLU 91 - H GLN 89 far 7 99 8 - 3.6-6.2 H ALA 92 - H GLN 89 far 0 99 0 - 5.6-10.7 H GLY 97 - H GLN 89 far 0 73 0 - 6.2-24.4 Violated in 1 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 1 assignment used, quality = 0.95: * HB3 TYR 101 + H TYR 101 OK 95 98 100 97 2.4-3.5 3.8=77, 1.8/82=71, 4.4/86=31, 5.8/81=22 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 1 assignment used, quality = 0.89: * HA SER 100 + H TYR 101 OK 89 98 100 90 2.1-3.0 3.6=74, 232/83=38, 5.8/80=17, 5.8/82=17 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 1 assignment used, quality = 0.94: * HB2 TYR 101 + H TYR 101 OK 94 95 100 98 2.5-3.6 2376=86, 1.8/80=74, 4.4/86=32, 5.8/81=23 Violated in 3 structures by 0.01 A. Peak 83 from n15no.peaks (3.84, 8.21, 123.16 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.94: * HB2 SER 100 + H TYR 101 OK 94 97 100 97 2.0-4.1 232/81=75, 4.5=72, 362/4.6=23, 7.3/80=17...(6) HA3 GLY 99 - H TYR 101 far 5 60 8 - 3.4-6.9 HA3 GLY 99 - H TYR 301 far 0 60 0 - 9.5-89.5 Violated in 1 structures by 0.00 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 0 assignments used, quality = 0.00: Peak 86 from n15no.peaks (7.84, 8.21, 123.16 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.89: H VAL 102 + H TYR 101 OK 89 89 100 99 2.3-4.3 1/3.0=74, 4.6=72, 4.4/80=51, 4.4/82=50...(9) 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 0 assignments used, quality = 0.00: 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 1 assignment used, quality = 0.00: HA ALA 39 + H ASP 36 far 0 33 0 - 5.6-8.3 Violated in 20 structures by 4.09 A. Peak 93 from n15no.peaks (1.99, 8.45, 122.74 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 40 + H ASP 36 far 0 57 0 - 5.6-12.5 HB3 PRO 37 + H ASP 36 far 0 58 0 - 6.6-7.7 HB ILE 61 + H ASP 36 far 0 58 0 - 8.9-22.6 Violated in 20 structures by 2.85 A. Peak 94 from n15no.peaks (1.57, 8.45, 122.74 ppm; 4.36 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 50 + H ASP 36 far 0 55 0 - 6.1-16.8 Violated in 20 structures by 6.79 A. Peak 95 from n15no.peaks (2.30, 8.45, 122.74 ppm; 4.03 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 37 + H ASP 36 far 0 42 0 - 5.6-7.0 HG3 GLU 85 + H ASP 236 far 0 41 0 - 6.6-88.9 Violated in 20 structures by 2.21 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 2 assignments used, quality = 0.83: * HB2 ASP 36 + H ASP 36 OK 83 90 100 92 2.1-3.5 1.8/113=68, 2501=61, 1753/122=23, 4.8/121=11 HB3 ASN 38 - H ASP 36 far 0 55 0 - 6.5-10.1 Violated in 6 structures by 0.02 A. Peak 113 from n15no.peaks (2.60, 8.45, 122.33 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.89: * HB3 ASP 36 + H ASP 36 OK 89 94 100 94 2.2-3.6 1.8/112=72, 2593=65, 1754/122=24, 4.8/121=11 HB2 ASP 42 - H ASP 36 far 0 89 0 - 5.6-13.1 Violated in 10 structures by 0.07 A. Peak 114 from n15no.peaks (4.40, 8.45, 122.33 ppm; 2.73 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 37 + H ASP 36 far 0 65 0 - 4.8-5.9 HA SER 83 + H ASP 236 far 0 95 0 - 9.1-87.9 HA PRO 86 + H ASP 236 far 0 94 0 - 9.9-82.3 Violated in 20 structures by 2.58 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 2 assignments used, quality = 0.92: * HA ASP 36 + H ASP 36 OK 92 92 100 100 2.5-2.9 3.0=100 HA ASP 42 - H ASP 36 far 2 94 3 - 4.1-11.8 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 2 assignments used, quality = 0.00: HB2 GLU 40 + H ASP 36 far 2 72 3 - 4.1-11.4 HB3 GLU 85 + H ASP 236 far 0 58 0 - 7.0-87.7 Violated in 20 structures by 4.46 A. Peak 119 from n15no.peaks (4.71, 8.45, 122.33 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 38 + H ASP 36 far 0 62 0 - 7.1-8.4 Violated in 20 structures by 3.61 A. Peak 121 from n15no.peaks (3.86, 8.45, 122.33 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: HD2 PRO 37 + H ASP 36 OK 92 94 100 98 3.8-4.8 4.8=75, 4.8/112=52, 4.8/113=51, 2401/122=43...(6) HD3 PRO 37 + H ASP 36 OK 91 94 100 97 3.4-5.1 4.8=75, 4.8/112=52, 4.8/113=51, ~2047=39 HD2 PRO 43 - H ASP 36 far 2 85 3 - 3.9-13.6 HA3 GLY 48 - H ASP 36 far 0 53 0 - 7.1-17.5 Violated in 7 structures by 0.01 A. Peak 122 from n15no.peaks (1.42, 8.45, 122.33 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.73: QB ALA 39 + H ASP 36 OK 73 94 83 94 2.6-7.5 1753/112=63, 1754/113=62, 2401/4.8=44, 1530/7.6=20 Violated in 10 structures by 0.39 A. Peak 123 from n15no.peaks (1.45, 8.02, 121.99 ppm; 3.02 A): 1 out of 4 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 2 92 3 - 2.2-10.1 QB ALA 96 - H ALA 296 far 0 65 0 - 9.2-65.3 QB ALA 39 - H ALA 296 far 0 73 0 - 9.9-33.1 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 1 assignment used, quality = 0.00: HA VAL 102 + H ALA 296 far 0 95 0 - 9.9-80.0 Reference assignment not found: HA ALA 96 - H ALA 96 Violated in 20 structures by 118.44 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 0 assignments used, quality = 0.00: Peak 129 from n15no.peaks (4.14, 8.02, 121.99 ppm; 4.29 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 91 + H ALA 96 far 10 98 10 - 2.2-15.4 Violated in 18 structures by 6.50 A. Peak 130 from n15no.peaks (1.69, 8.02, 121.99 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 94 + H ALA 96 poor 19 63 30 - 2.0-8.7 HG3 LYS 73 + H ALA 96 far 0 75 0 - 6.0-48.5 Violated in 18 structures by 2.25 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 1 assignment used, quality = 0.72: * HB3 ARG 94 + H ARG 94 OK 72 84 100 86 2.1-3.8 3.9=54, 2.9/176=42, 57/59=28, 6.9/173=10...(7) Violated in 3 structures by 0.07 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): 1 out of 2 assignments used, quality = 0.82: * HA ARG 94 + H ARG 94 OK 82 82 100 100 2.3-2.9 3.0=100 HA ALA 92 - H ARG 94 poor 19 99 25 76 2.9-6.4 3.6/181=39, 2.1/178=34, 5.8/173=16, 6.5=12...(6) 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 4 assignments used, quality = 0.92: * HB3 GLU 93 + H ARG 94 OK 92 94 100 97 1.9-4.3 4.1=68, 295/181=46, 3.0/180=34, 238/3.6=30...(11) HB3 GLU 91 - H ARG 94 far 2 84 3 - 4.0-9.1 HB2 GLU 85 - H ARG 94 far 0 68 0 - 6.0-25.4 HB3 GLU 90 - H ARG 94 far 0 63 0 - 6.7-12.0 Violated in 6 structures by 0.09 A. Peak 174 from n15no.peaks (4.14, 8.03, 121.19 ppm; 3.24 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 91 + H ARG 94 far 0 99 0 - 4.6-9.1 Violated in 20 structures by 4.31 A. Peak 176 from n15no.peaks (1.70, 8.03, 121.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.80: * HG3 ARG 94 + H ARG 94 OK 80 86 100 93 2.1-4.0 2.9/170=69, 1936=52, 5.1/59=27, 8.0/181=11...(7) HD3 LYS 80 - H ARG 94 far 0 97 0 - 9.5-33.0 Violated in 7 structures by 0.04 A. Peak 177 from n15no.peaks (1.60, 8.03, 121.19 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 82 + H ARG 94 far 0 98 0 - 9.8-33.6 Violated in 20 structures by 20.17 A. Peak 178 from n15no.peaks (1.46, 8.03, 121.19 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.96: * QB ALA 92 + H ARG 94 OK 96 99 100 98 2.3-4.7 3.6/181=73, 5.9/173=39, 6.2=39, 56/59=34...(9) QB ALA 96 - H ARG 94 far 15 86 18 - 4.3-8.0 HG3 LYS 80 - H ARG 94 far 0 86 0 - 9.3-31.5 Violated in 1 structures by 0.01 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 2.4-4.2 5.2=90, 3.0/173=89, 5.0/181=62, 1536/3.6=54...(11) 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 2 assignments used, quality = 0.69: * H GLU 93 + H ARG 94 OK 69 76 100 92 1.9-3.7 300=59, 295/173=42, 3.6/178=33, 5.0/180=21...(8) H GLU 85 - H ARG 94 far 0 73 0 - 8.9-25.2 Violated in 1 structures by 0.01 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 3 assignments used, quality = 0.71: * HB3 GLU 90 + H GLU 90 OK 71 99 100 72 3.1-3.2 4.0=44, 2504/3.6=32, 4.5/207=21, 7.6/1536=3 HB3 GLU 91 - H GLU 90 far 0 95 0 - 4.4-5.6 HB2 GLU 85 - H GLU 90 far 0 99 0 - 7.1-15.6 Violated in 20 structures by 0.10 A. Peak 203 from n15no.peaks (4.20, 8.47, 120.81 ppm; 3.11 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 92 + H GLU 90 far 2 99 3 - 4.0-7.5 HA ALA 95 + H GLU 90 far 2 60 3 - 3.8-17.0 HA ARG 94 + H GLU 90 far 0 88 0 - 4.1-14.3 Reference assignment not found: HA GLN 89 - H GLU 90 Violated in 20 structures by 2.72 A. Peak 204 from n15no.peaks (2.31, 8.47, 120.81 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 93 + H GLU 90 far 7 95 8 - 3.8-13.5 HG3 GLU 85 + H GLU 90 far 0 98 0 - 6.2-16.6 Violated in 20 structures by 4.63 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): 1 out of 4 assignments used, quality = 0.63: * H GLU 91 + H GLU 90 OK 63 82 100 76 1.8-1.8 4.6=42, 4.5/202=36, 2421/3.6=26, 939/7.1=6...(6) H GLU 93 - H GLU 90 far 15 84 18 - 3.5-9.7 H ALA 92 - H GLU 90 poor 11 86 30 44 2.2-6.2 50/6.5=14, 49/8.6=11, 51/7.1=10, 7.5/202=10 H GLU 85 - H GLU 90 far 0 86 0 - 8.2-15.6 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 1 assignment used, quality = 0.00: HB3 SER 83 + H GLU 90 far 0 84 0 - 7.3-20.5 Violated in 20 structures by 12.80 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): 4 out of 9 assignments used, quality = 1.00: * HA PHE 70 + H PHE 70 OK 93 93 100 100 2.8-2.9 3.0=100 HA LYS 67 + H PHE 70 OK 82 99 100 83 2.9-3.4 2189/237=33, 3.6/855=29, 1979/243=27, 1985=27...(8) HA SER 63 + H THR 64 OK 82 87 100 94 3.4-3.5 3.6=72, 3.0/245=40, 3.0/249=32, 5.6/242=17...(9) HB3 SER 63 + H THR 64 OK 55 100 68 82 2.8-4.4 1.8/249=38, 4.4=37, 4.1/245=30, 6.8/242=10...(8) HA THR 68 - H PHE 70 far 12 81 15 - 4.0-4.3 HA LYS 67 - H THR 64 far 0 100 0 - 7.1-7.7 HA SER 63 - H PHE 70 far 0 85 0 - 7.9-8.3 HA THR 68 - H THR 64 far 0 83 0 - 8.0-8.9 HB3 SER 63 - H PHE 70 far 0 99 0 - 8.7-10.7 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 5 assignments used, quality = 0.96: * HB3 ASP 62 + H THR 64 OK 85 100 100 85 2.5-3.6 679/245=41, 1882/3.0=37, 2040/238=33, 6.9/249=13...(10) HB3 HIS 69 + H PHE 70 OK 74 77 100 97 2.7-3.8 1.8/246=54, 4.5=45, 4.0/487=37, 4.0/1524=30...(11) HB2 CYS 53 - H PHE 70 far 0 97 0 - 5.5-8.1 HB3 HIS 69 - H THR 64 far 0 80 0 - 8.6-9.9 HB2 CYS 53 - H THR 64 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (3.10, 7.90, 120.21 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.89: * HB3 PHE 70 + H PHE 70 OK 89 94 100 95 2.2-2.7 1511=60, 2.4/243=43, 643/1567=33, 491/487=23...(10) HB3 PHE 60 - H THR 64 far 0 99 0 - 5.8-7.0 HB3 PHE 60 - H PHE 70 far 0 98 0 - 7.8-9.4 HB3 PHE 70 - H THR 64 far 0 96 0 - 9.7-10.5 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 9 assignments used, quality = 0.94: * HB THR 64 + H THR 64 OK 94 100 100 94 2.4-2.8 4.0=56, 2.1/242=55, 414/240=43, 2040/236=16...(10) HB THR 68 - H PHE 70 far 0 98 0 - 5.0-5.2 HA HIS 75 - H PHE 70 far 0 65 0 - 6.2-9.2 HB THR 68 - H THR 64 far 0 100 0 - 6.6-7.7 HA ALA 55 - H PHE 70 far 0 99 0 - 9.3-11.9 HB THR 64 - H PHE 70 far 0 98 0 - 9.5-10.3 HA LEU 50 - H THR 64 far 0 86 0 - 9.5-11.9 HA LEU 54 - H PHE 70 far 0 98 0 - 9.6-12.1 HA HIS 75 - H THR 64 far 0 68 0 - 9.6-17.4 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 1 assignment used, quality = 0.99: * H ARG 71 + H PHE 70 OK 99 99 100 100 2.3-2.8 1567=100, 643/237=45, 4.3/243=35, 1495/4.5=30...(15) 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 4 assignments used, quality = 0.99: * H ASN 65 + H THR 64 OK 99 99 100 100 2.5-2.8 415=94, 414/238=54, 421/242=42, 420/3.6=26...(15) H ILE 61 - H THR 64 far 0 88 0 - 6.3-7.1 H HIS 51 - H THR 64 far 0 96 0 - 7.0-8.7 H ASN 65 - H PHE 70 far 0 97 0 - 7.7-8.8 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 2 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...(10) QG2 THR 64 - H PHE 70 far 0 97 0 - 7.7-8.5 Violated in 11 structures by 0.00 A. Peak 243 from n15no.peaks (6.54, 7.90, 120.21 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.90: * QD PHE 70 + H PHE 70 OK 90 91 100 100 2.3-3.4 2.4/237=83, 4.4=80, 1512/3.0=71, 4.3/1567=48...(12) QD PHE 70 - H THR 64 far 0 92 0 - 8.1-9.3 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 4 assignments used, quality = 1.00: * H HIS 69 + H PHE 70 OK 100 100 100 100 2.3-2.4 487=98, 1514/3.0=46, 483/246=45, 1228/855=43...(12) QE PHE 70 + H PHE 70 OK 39 81 50 96 4.1-5.0 2.2/243=63, 4.4/237=45, ~1512=34, 6.1/1567=23...(9) QE PHE 70 - H THR 64 far 0 83 0 - 7.6-9.6 H HIS 69 - H THR 64 far 0 100 0 - 7.7-8.7 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 3 assignments used, quality = 0.98: * H SER 63 + H THR 64 OK 98 100 100 98 2.3-2.6 684=88, 4.1/249=38, 679/236=29, 6.6/242=19...(10) HE1 HIS 69 - H PHE 70 far 0 77 0 - 6.5-7.3 H LYS 77 - H PHE 70 far 0 54 0 - 8.9-11.0 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 4 assignments used, quality = 0.97: HB2 HIS 69 + H PHE 70 OK 97 98 100 99 2.9-4.2 4.5=76, 483/487=58, 4.0/1524=43, 1.8/236=42...(9) HB2 PHE 60 - H THR 64 far 0 99 0 - 5.8-6.7 HB2 PHE 60 - H PHE 70 far 0 97 0 - 8.5-9.5 HB2 HIS 69 - H THR 64 far 0 100 0 - 8.7-10.7 Violated in 16 structures by 0.06 A. Peak 247 from n15no.peaks (1.87, 7.90, 120.21 ppm; 4.11 A): 2 out of 15 assignments used, quality = 0.67: HG3 ARG 71 + H PHE 70 OK 51 64 90 89 3.4-5.4 4.9/1567=41, 2610/3.0=24, ~2611=20, 1886/6.8=17...(12) HB3 LEU 66 + H THR 64 OK 33 99 43 78 4.4-6.4 1965/3.6=58, 7.3/240=18, 712/7.4=16, 8.1/242=13...(6) HB3 ARG 71 - H PHE 70 far 12 98 13 - 4.6-6.5 HB3 LYS 67 - H THR 64 far 8 76 10 - 4.9-7.1 HB3 LYS 67 - H PHE 70 far 6 74 8 - 4.6-5.8 HB3 LEU 66 - H PHE 70 far 2 99 3 - 5.0-7.0 HB3 HIS 75 - H PHE 70 far 2 87 3 - 4.1-7.3 HB3 LYS 76 - H PHE 70 far 0 61 0 - 5.9-11.6 HB3 ARG 94 - H THR 64 far 0 100 0 - 6.9-51.1 HB2 ARG 78 - H PHE 70 far 0 83 0 - 7.5-12.7 HB3 LEU 54 - H PHE 70 far 0 92 0 - 7.7-11.9 HB3 LYS 76 - H THR 64 far 0 63 0 - 8.3-19.0 HB3 HIS 75 - H THR 64 far 0 89 0 - 8.8-15.6 HB2 ARG 78 - H THR 64 far 0 85 0 - 9.5-20.4 HG3 ARG 71 - H THR 64 far 0 65 0 - 9.8-14.2 Violated in 10 structures by 0.22 A. Peak 248 from n15no.peaks (4.32, 7.90, 120.21 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 39 + H THR 64 far 0 93 0 - 7.0-26.0 HA GLU 40 + H THR 64 far 0 70 0 - 9.9-22.2 Violated in 20 structures by 12.20 A. Peak 249 from n15no.peaks (3.93, 7.90, 120.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 63 + H THR 64 OK 91 91 100 100 3.2-4.4 4.4=94, 4.1/245=57, 85/3.6=41, 6.8/242=25...(9) HB2 SER 63 - H PHE 70 far 0 89 0 - 8.5-10.4 Violated in 2 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 = 0.90: * HB3 TYR 87 + H TYR 87 OK 90 98 100 92 2.2-3.7 2556=71, 2.5/256=38, 1810/4.6=24, ~76=18...(7) HB3 PHE 41 - H TYR 87 far 0 100 0 - 9.5-43.6 Violated in 2 structures by 0.04 A. Peak 251 from n15no.peaks (4.38, 8.14, 119.98 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.63: * HA PRO 86 + H TYR 87 OK 63 87 100 72 2.5-3.0 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 - 6.7-13.3 HA GLU 90 - H TYR 87 far 0 99 0 - 6.9-11.7 Violated in 8 structures by 0.10 A. Peak 252 from n15no.peaks (4.60, 8.14, 119.98 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.94: * HA TYR 87 + H TYR 87 OK 94 94 100 100 2.3-2.9 3.0=100 HA GLU 85 - H TYR 87 poor 19 99 33 60 3.0-6.5 4.8/251=31, 5.7/255=19, 6.7=13, 8.9/250=11 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 2 assignments used, quality = 1.00: * HB3 PRO 86 + H TYR 87 OK 100 100 100 100 3.2-4.3 3.9=100 HB3 GLN 81 - H TYR 87 far 0 83 0 - 7.0-18.0 Violated in 5 structures by 0.02 A. Peak 255 from n15no.peaks (1.83, 8.14, 119.98 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.81: * HG2 PRO 86 + H TYR 87 OK 81 92 100 88 1.9-4.3 3.8/251=63, 5.0=50, 6.9/256=19, 7.4/250=16 Violated in 10 structures by 0.07 A. Peak 256 from n15no.peaks (7.12, 8.14, 119.98 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.96: * QD TYR 87 + H TYR 87 OK 96 96 100 100 1.9-4.1 2.5/250=84, 4.5=74, 76/3.0=69, 75/4.6=39...(7) Violated in 3 structures by 0.02 A. Peak 257 from n15no.peaks (1.98, 8.14, 119.98 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 40 + H TYR 87 far 0 92 0 - 8.9-42.0 HB3 ARG 78 + H TYR 87 far 0 79 0 - 9.7-21.4 Violated in 20 structures by 11.44 A. Peak 258 from n15no.peaks (3.71, 8.14, 119.98 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: 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 2 assignments used, quality = 0.77: * HA3 GLY 97 + H MET 98 OK 77 94 100 82 2.1-3.3 3.6=82 HA3 GLY 97 - H MET 298 far 0 94 0 - 10.0-97.5 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 - 6.9-15.4 HB2 ARG 71 + H MET 98 far 0 61 0 - 8.5-61.9 Violated in 20 structures by 8.77 A. Peak 268 from n15no.peaks (4.55, 8.12, 119.61 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 98 + H MET 98 OK 100 100 100 100 2.3-2.9 3.0=100 HA MET 98 - H MET 298 far 0 100 0 - 5.9-97.7 HA TYR 101 - H MET 98 far 0 99 0 - 7.4-12.2 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 3 assignments used, quality = 0.89: * HB3 MET 98 + H MET 98 OK 89 89 100 100 2.4-3.8 3.9=100 HB3 MET 98 - H MET 298 far 0 89 0 - 7.2-96.5 HG3 GLU 40 - H MET 298 far 0 100 0 - 9.1-58.1 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 0 assignments used, quality = 0.00: Peak 271 from n15no.peaks (4.28, 8.20, 119.45 ppm; 2.86 A): 2 out of 3 assignments used, quality = 0.98: * HA GLU 40 + H GLU 40 OK 95 96 100 99 2.3-2.9 3.0=91, 3.0/1533=37, 3.0/277=33, 280/3.6=27...(9) HA ALA 39 + H GLU 40 OK 71 77 100 92 2.1-3.5 2315=61, 2.1/273=46, 3.0/276=33, ~280=16...(7) HA PRO 43 - H GLU 40 far 0 91 0 - 6.9-10.7 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 0 assignments used, quality = 0.00: Peak 273 from n15no.peaks (1.43, 8.20, 119.45 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 39 + H GLU 40 OK 99 99 100 100 1.7-3.4 1562=92, 2.1/2315=70, 2.9/276=49, 280/3.0=42...(11) Violated in 2 structures by 0.00 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 0 assignments used, quality = 0.00: Peak 276 from n15no.peaks (7.87, 8.20, 119.45 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 39 + H GLU 40 OK 99 99 100 100 1.9-4.1 38=95, 3.0/2315=64, 2.9/273=62, ~280=23...(11) Violated in 9 structures by 0.10 A. Peak 277 from n15no.peaks (1.99, 8.20, 119.45 ppm; 3.67 A): 1 out of 4 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...(9) HB3 PRO 37 - H GLU 40 far 2 97 3 - 4.4-9.5 HB ILE 61 - H GLU 40 far 0 100 0 - 6.7-19.2 HB3 GLU 90 - H GLU 40 far 0 59 0 - 9.8-55.1 Violated in 10 structures by 0.06 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 2 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 far 1 56 3 - 3.3-6.7 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 4 assignments used, quality = 0.77: * HB3 GLU 93 + H GLU 93 OK 77 93 100 83 2.4-3.3 4.0=42, 4.1/300=28, 238/3.0=26, 570/5.0=15...(7) HB3 GLU 91 - H GLU 93 far 4 89 5 - 2.1-6.7 HB2 GLU 85 - H GLU 93 far 0 74 0 - 5.2-23.3 HB3 GLU 90 - H GLU 93 far 0 69 0 - 6.1-10.2 Violated in 9 structures by 0.07 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 2 assignments used, quality = 0.91: * QB ALA 92 + H GLU 93 OK 91 100 100 91 1.9-3.4 3.6=78, 49/4.6=31, 178/181=23, 5.9/295=17 QB ALA 96 - H GLU 93 far 2 91 3 - 3.3-9.8 Violated in 5 structures by 0.02 A. Peak 298 from n15no.peaks (2.39, 8.22, 118.98 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.26: HG2 GLN 89 + H GLU 93 OK 26 95 65 41 2.0-12.8 2567=25, 1.8/2567=21 ! HG3 GLN 89 - H GLU 93 far 12 95 13 - 2.6-14.0 Violated in 19 structures by 2.41 A. Peak 299 from n15no.peaks (2.27, 8.22, 118.98 ppm; 3.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (8.06, 8.22, 118.98 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.64: * H ARG 94 + H GLU 93 OK 64 74 100 86 1.9-3.7 181=52, 4.1/295=40, 178/297=23, 180/5.0=14...(8) HE1 HIS 51 - H GLU 93 far 0 99 0 - 9.2-46.1 Violated in 1 structures by 0.02 A. Peak 302 from n15no.peaks (1.91, 8.50, 118.08 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.99: * HB3 LYS 73 + H ASP 74 OK 99 100 100 99 2.7-4.0 2308=91, 1440/3.6=59, 3.7/1521=40, 2.9/310=34...(10) HB3 LYS 77 + H ASP 74 OK 21 100 35 60 4.1-6.5 3.0/320=42, 1834/323=19, 1833/314=15 HB3 HIS 75 - H ASP 74 far 7 73 10 - 4.3-5.7 HB3 LYS 76 - H ASP 74 far 0 94 0 - 5.2-7.3 HB2 ARG 78 - H ASP 74 far 0 78 0 - 6.2-8.6 HB3 LYS 67 - H ASP 74 far 0 87 0 - 7.8-13.0 HB2 LYS 80 - H ASP 74 far 0 100 0 - 8.5-10.5 HB3 LYS 80 - H ASP 74 far 0 100 0 - 9.1-12.2 HB2 GLU 40 - H PHE 60 far 0 78 0 - 9.6-16.9 Violated in 6 structures by 0.03 A. Peak 304 from n15no.peaks (2.57, 8.52, 118.08 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 60 + H PHE 60 OK 95 96 100 98 2.4-3.8 3.9=82, 2.5/315=66, 4.4/319=31, 461/465=30...(8) HB3 TYR 59 + H PHE 60 OK 94 98 100 95 3.7-4.4 4.1=73, 2293/4.5=38, 1769/325=33, 1778/3.0=19...(9) HB2 HIS 69 - H PHE 60 far 0 93 0 - 7.8-9.6 HB2 HIS 69 - H ASP 74 far 0 86 0 - 8.0-13.8 HG2 GLU 91 - H ASP 74 far 0 83 0 - 9.0-36.1 HG3 GLN 81 - H ASP 74 far 0 91 0 - 9.7-13.5 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 3 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, 519/6.9=13...(12) H ARG 78 - H ASP 74 far 0 100 0 - 5.5-6.6 H LEU 45 - H PHE 60 far 0 52 0 - 8.3-11.1 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 9 assignments used, quality = 0.87: HG3 LYS 73 + H ASP 74 OK 83 85 100 98 1.9-4.5 2.9/2308=76, 5.2=62, 4.9/1521=45, 2282/3.6=30...(9) HG3 LYS 76 + H ASP 74 OK 24 99 35 68 4.2-6.5 528/522=35, 2282/3.6=18, 1922/7.8=18, 8.9/320=13...(7) HD3 LYS 76 - H ASP 74 far 12 100 13 - 5.1-7.7 HG2 ARG 71 - H ASP 74 far 12 100 13 - 4.2-10.5 HD3 LYS 67 - H ASP 74 far 0 96 0 - 6.6-12.6 HD3 LYS 80 - H ASP 74 far 0 80 0 - 8.2-12.7 HB2 LEU 54 - H ASP 74 far 0 88 0 - 9.1-17.5 HD3 LYS 67 - H PHE 60 far 0 85 0 - 9.2-13.7 HB2 LEU 54 - H PHE 60 far 0 76 0 - 10.0-11.8 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 4 assignments used, quality = 0.85: * HB3 ASP 74 + H ASP 74 OK 85 89 100 96 2.1-3.6 1.8/323=73, 4.0=66, 1829/309=33, 7.0/2308=12...(7) HB2 CYS 53 - H PHE 60 far 0 86 0 - 5.5-8.3 HB3 ASP 62 - H PHE 60 far 0 80 0 - 7.7-8.3 HB2 CYS 53 - H ASP 74 far 0 96 0 - 8.6-16.5 Violated in 5 structures by 0.02 A. Peak 315 from n15no.peaks (7.08, 8.52, 118.06 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 60 + H PHE 60 OK 93 98 100 95 2.2-3.3 4.5=50, 2.2/319=45, 2.5/304=30, 994/465=29...(10) Violated in 0 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 = 0.58: * HA ARG 52 + H PHE 60 OK 58 90 100 64 1.9-3.2 300/315=44, 5.4/328=30, 6.3/1522=9 Violated in 0 structures by 0.00 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 - 6.5-7.4 HA3 GLY 97 - H ASP 74 far 0 87 0 - 8.9-52.0 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 4.5-4.8 2.2/315=91, 6.5=34, 151/3.9=31, 4.4/304=29...(8) QE PHE 60 - H ASP 74 far 0 62 0 - 9.0-14.8 Violated in 19 structures by 0.21 A. Peak 320 from n15no.peaks (1.55, 8.50, 118.06 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.39: HG3 LYS 77 + H ASP 74 OK 39 85 83 56 3.4-6.6 ~2685=37, 2702/3.6=18, 3.0/302=14 HG2 ARG 58 - H PHE 60 far 3 53 5 - 4.9-8.2 Violated in 10 structures by 0.46 A. Peak 322 from n15no.peaks (4.73, 8.52, 118.06 ppm; 3.64 A): 2 out of 2 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 2.1-2.4 3.6=100 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 2 assignments used, quality = 0.66: * HB2 ASP 74 + H ASP 74 OK 66 68 100 97 2.1-3.4 1831=81, 1.8/314=71, 4.4/309=32, 7.0/2308=12...(7) HB2 ASN 65 - H PHE 60 far 0 93 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 325 from n15no.peaks (1.99, 8.51, 118.06 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.40: HG3 PRO 46 + H PHE 60 OK 40 72 73 77 2.7-5.8 1769/4.1=43, 1766/4.1=42, 98/4.5=30 HB ILE 61 - H PHE 60 far 0 96 0 - 6.8-7.3 HB3 GLU 40 - H PHE 60 far 0 96 0 - 9.5-16.3 Violated in 12 structures by 1.48 A. Peak 326 from n15no.peaks (3.09, 8.52, 118.06 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 60 + H PHE 60 OK 99 99 100 100 2.3-3.8 3.9=100 HE3 LYS 73 - H ASP 74 far 8 66 13 - 3.1-7.0 HB3 PHE 70 - H ASP 74 far 0 62 0 - 6.5-8.9 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 2 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 60 far 0 93 0 - 6.3-9.2 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 2 assignments used, quality = 0.44: HA HIS 51 + H PHE 60 OK 44 93 78 62 4.5-6.0 5.4/317=47, 3.0/1522=27 HA ASP 42 - H PHE 60 far 0 81 0 - 8.5-13.8 Violated in 18 structures by 0.53 A. Peak 331 from n15no.peaks (2.03, 8.16, 117.94 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 90 + H SER 88 far 2 95 3 - 4.8-7.8 HB2 GLU 85 + H SER 88 far 0 96 0 - 6.7-9.4 * HB3 GLU 91 + H SER 88 far 0 95 0 - 8.7-12.5 Violated in 20 structures by 2.55 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 1 assignment 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...(11) Violated in 1 structures by 0.00 A. Peak 337 from n15no.peaks (4.43, 8.51, 117.23 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 37 + H ASN 38 OK 100 100 100 100 3.3-3.5 2348=100, 2.3/342=49, 2.3/2354=46, 3.6/340=19...(9) HA PHE 41 - H ASN 38 far 2 75 3 - 3.7-11.0 HA SER 83 - H ASN 238 far 0 70 0 - 7.6-87.2 Violated in 20 structures by 0.16 A. Peak 338 from n15no.peaks (2.78, 8.51, 117.23 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.95: * HB3 ASN 38 + H ASN 38 OK 95 99 100 95 2.1-3.6 1788=63, 1.8/1787=61, 4.4/336=33, 5.8/1530=16...(9) Violated in 7 structures by 0.06 A. Peak 340 from n15no.peaks (3.86, 8.51, 117.23 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 37 + H ASN 38 OK 97 100 100 97 2.6-3.6 3.6/2348=61, 3.0/342=54, 3.0/2354=51, 2401/1530=29...(11) * HD3 PRO 37 + H ASN 38 OK 96 100 100 96 3.8-4.3 3.6/2348=61, 3.0/342=54, 3.0/2354=51, 5.6=29...(10) HD2 PRO 43 - H ASN 38 far 9 86 10 - 4.0-15.3 Violated in 0 structures by 0.00 A. Peak 341 from n15no.peaks (4.72, 8.51, 117.23 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.96: * HA ASN 38 + H ASN 38 OK 96 96 100 100 2.8-2.9 3.0=100 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 2 assignments used, quality = 1.00: * HB3 PRO 37 + H ASN 38 OK 100 100 100 100 1.9-3.9 2.3/2348=89, 4.1=85, 1.8/2354=71, 3.0/340=30...(11) HB3 GLU 40 - H ASN 38 far 0 96 0 - 5.6-9.4 Violated in 1 structures by 0.00 A. Peak 343 from n15no.peaks (2.88, 8.51, 117.23 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: * HB2 ASN 38 + H ASN 38 OK 98 98 100 100 2.1-3.6 1787=98, 1.8/338=85, 4.4/336=43, 1815/5.0=26...(10) 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 3 assignments used, quality = 1.00: * HB2 PRO 37 + H ASN 38 OK 100 100 100 100 3.1-4.5 4.1=100 HB2 PRO 43 - H ASN 38 far 3 57 5 - 4.7-15.9 HG3 GLU 85 - H ASN 238 far 0 100 0 - 6.6-88.3 Violated in 2 structures by 0.00 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 1 assignment used, quality = 0.00: HA3 GLY 97 + H SER 100 far 0 99 0 - 6.2-9.8 Violated in 20 structures by 5.49 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 3 assignments used, quality = 0.98: * HB2 SER 100 + H SER 100 OK 91 94 100 97 2.1-4.0 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 HA3 GLY 99 - H SER 300 far 0 78 0 - 9.4-93.1 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 2 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 88 - H SER 100 far 0 96 0 - 8.8-36.1 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 0 100 0 - 5.0-6.8 HA3 GLY 97 + H GLY 299 far 0 100 0 - 8.3-93.8 Violated in 20 structures by 2.79 A. Peak 376 from n15no.peaks (4.54, 8.45, 109.94 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: * HA MET 98 + H GLY 99 OK 96 96 100 100 2.2-2.8 3.6=100 HA MET 98 - H GLY 299 far 0 96 0 - 5.2-95.7 HA TYR 101 - H GLY 99 far 0 90 0 - 5.6-8.7 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 7 assignments used, quality = 0.70: * H SER 100 + H GLY 99 OK 70 95 100 73 2.2-4.0 4.5=68, 362/7.0=9, 1848/4.7=8 H GLY 97 - H GLY 99 far 2 98 3 - 4.7-7.9 H GLY 97 - H GLY 299 far 0 98 0 - 7.2-92.5 H SER 88 - H GLY 99 far 0 85 0 - 8.4-36.0 H ALA 95 - H GLY 299 far 0 93 0 - 8.7-88.4 H ALA 95 - H GLY 99 far 0 93 0 - 9.0-14.2 H SER 100 - H GLY 299 far 0 95 0 - 9.5-94.2 Violated in 3 structures by 0.00 A. Peak 378 from n15no.peaks (8.05, 8.16, 107.28 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.26: * H ALA 96 + H GLY 97 OK 26 68 100 39 1.9-3.4 4.6=38 H ARG 94 - H GLY 97 far 0 95 0 - 5.8-9.5 Violated in 3 structures by 0.00 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 2 assignments used, quality = 0.98: * HA3 GLY 97 + H GLY 97 OK 98 98 100 100 2.3-3.0 2.9=100 HA LYS 73 - H GLY 97 far 0 60 0 - 8.0-49.5 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 3 assignments used, quality = 0.83: * HA ALA 96 + H GLY 97 OK 83 83 100 100 2.2-3.6 3.6=100 HA GLU 40 - H GLY 297 far 0 99 0 - 8.2-62.0 HA ALA 39 - H GLY 297 far 0 88 0 - 8.8-60.0 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 4 assignments used, quality = 0.80: * QB ALA 96 + H GLY 97 OK 80 80 100 100 2.0-3.7 3.6=100 QB ALA 92 - H GLY 97 far 2 98 3 - 4.2-11.2 QB ALA 96 - H GLY 297 far 0 80 0 - 7.5-64.0 QB ALA 39 - H GLY 297 far 0 63 0 - 7.7-31.5 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 0 assignments used, quality = 0.00: 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 2.4-2.6 798=90, 2.9/398=50, 802/3.6=47, 1569/4.0=46...(8) HE1 HIS 69 - H LEU 54 far 0 43 0 - 6.5-9.3 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 2.2-4.3 2.9/393=62, 5.2=47, 755/3.0=45, ~2517=42...(9) HD3 LYS 67 - H LEU 54 far 0 63 0 - 7.6-13.3 HD3 LYS 76 - H LEU 54 far 0 47 0 - 8.0-16.5 HD3 LYS 80 - H LEU 54 far 0 76 0 - 9.1-19.4 Violated in 7 structures by 0.08 A. Peak 393 from n15no.peaks (1.87, 9.29, 130.48 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.75: * HB3 LEU 54 + H LEU 54 OK 75 76 100 100 2.1-3.6 4.0=96, 2.9/392=58, 1569/391=45, 1719/3.6=42...(11) HB3 LEU 66 - H LEU 54 far 0 80 0 - 6.5-9.4 HB2 ARG 78 - H LEU 54 far 0 51 0 - 7.2-15.4 HB3 HIS 75 - H LEU 54 far 0 55 0 - 7.6-11.5 HB3 LYS 67 - H LEU 54 far 0 43 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.15, 9.29, 130.48 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.71: * HA LEU 54 + H LEU 54 OK 71 71 100 100 2.7-2.9 3.0=100 HA ALA 55 - H LEU 54 far 2 75 3 - 5.0-5.2 HA LEU 50 - H LEU 54 far 0 76 0 - 9.0-11.6 HA LYS 80 - H LEU 54 far 0 63 0 - 9.7-19.4 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 2 assignments used, quality = 0.78: * QD2 LEU 54 + H LEU 54 OK 78 78 100 100 2.8-3.4 4.4=100 QD2 LEU 82 - H LEU 54 far 0 55 0 - 8.3-17.7 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 2 assignments used, quality = 0.76: * HB3 CYS 53 + H LEU 54 OK 76 76 100 100 3.3-4.4 4.2=100 HB2 ASP 74 - H LEU 54 far 0 79 0 - 6.9-15.8 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (1.42, 9.29, 130.48 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.70: QB ALA 55 + H LEU 54 OK 70 71 100 99 4.0-4.3 2.9/391=75, 1721/4.0=56, 1722/4.0=56, 5.9=47...(7) HB3 ARG 52 - H LEU 54 far 1 57 3 - 5.4-6.9 QB ALA 57 - H LEU 54 far 0 63 0 - 5.7-6.5 HG2 ARG 78 - H LEU 54 far 0 65 0 - 7.6-15.8 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 4 assignments used, quality = 0.00: HB2 ARG 52 + H LEU 54 far 0 55 0 - 5.4-7.4 HB3 LEU 79 + H LEU 54 far 0 47 0 - 7.0-16.7 HD2 LYS 76 + H LEU 54 far 0 80 0 - 9.3-16.6 HG2 LYS 67 + H LEU 54 far 0 79 0 - 9.4-12.7 Violated in 20 structures by 2.10 A. Peak 402 from n15no.peaks (4.44, 8.99, 123.20 ppm; 3.53 A): 1 out of 2 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 0 82 0 - 4.5-5.9 Violated in 0 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 1 assignment used, quality = 0.99: HB2 LYS 73 + H LYS 73 OK 99 99 100 100 2.4-3.6 3.7=100 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 3 assignments used, quality = 0.99: * HA LYS 73 + H LYS 73 OK 99 99 100 100 2.7-2.9 3.0=100 HA3 GLY 97 - H LYS 73 far 0 84 0 - 7.1-53.8 HA LYS 77 - H LYS 73 far 0 99 0 - 7.7-9.4 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 4 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...(6) HB2 SER 72 + H LYS 73 OK 67 68 100 99 1.9-4.6 4.6=90, 3.0/402=78, 624/4.6=22, 7.3/1521=21...(7) HA ALA 95 - H LYS 73 far 0 65 0 - 7.5-46.7 HA CYS 56 - H LYS 73 far 0 99 0 - 7.8-18.5 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (1.66, 8.99, 123.20 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.95: * HG3 LYS 73 + H LYS 73 OK 95 96 100 99 1.8-2.5 4.9=71, 5.2/1521=40, ~1440=39, 2282/3.0=39...(13) HG3 LYS 76 - H LYS 73 poor 14 75 35 52 3.8-6.8 2282/3.0=23, ~2682=19, 528/8.0=9, ~2282=7...(6) HG2 LYS 67 - H LYS 73 far 0 65 0 - 7.6-13.9 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 1 assignment used, quality = 0.99: * H ASP 74 + H LYS 73 OK 99 99 100 100 2.3-2.9 1521=100, 2308/3.7=64, 5.2/408=35, 6.8/402=28...(9) 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 0 assignments used, quality = 0.00: Peak 412 from n15no.peaks (2.90, 8.78, 121.20 ppm; 3.43 A): 2 out of 3 assignments used, quality = 0.83: * HB3 ASN 65 + H ASN 65 OK 70 71 100 99 2.2-2.9 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 98 75 2.5-3.7 3.8/422=32, 2040/414=25, 1882/3.6=23, 1055/417=16...(8) HB2 CYS 53 - H ASN 65 far 0 68 0 - 8.0-11.3 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 3 assignments used, quality = 0.96: * HB THR 64 + H ASN 65 OK 96 98 100 97 2.3-2.7 2037=67, 2.1/421=53, 238/240=44, 1045/1012=30...(10) HB THR 68 - H ASN 65 far 0 98 0 - 4.8-5.5 HA HIS 75 - H ASN 65 far 0 63 0 - 10.0-16.7 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 3 assignments used, quality = 0.96: * H THR 64 + H ASN 65 OK 96 96 100 100 2.5-2.8 240=96, 238/414=52, 242/421=40, 3.6/420=26...(15) H PHE 70 - H ASN 65 far 0 99 0 - 7.7-8.8 H GLY 49 - H ASN 65 far 0 98 0 - 9.7-13.2 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 1 assignment used, quality = 0.99: * HB2 ASN 65 + H ASN 65 OK 99 99 100 100 2.2-3.6 3.9=88, 1.8/412=51, 3.5/1012=50, 3.5/417=47...(14) 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 1 assignment used, quality = 0.98: * HD22 ASN 65 + H ASN 65 OK 98 98 100 99 2.4-4.0 1.7/1012=80, 3.5/416=55, 1054/414=42, 5.4=38...(12) Violated in 7 structures by 0.01 A. Peak 418 from n15no.peaks (4.31, 8.78, 121.20 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 39 + H ASN 65 far 0 98 0 - 8.4-25.7 Reference assignment not found: HA ASN 65 - H ASN 65 Violated in 20 structures by 17.38 A. Peak 419 from n15no.peaks (7.25, 8.78, 121.20 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.96: * H LEU 66 + H ASN 65 OK 96 96 100 100 2.4-2.5 715=100, 717/3.9=45, 4.4/416=39, 564/572=36...(17) 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 4 assignments used, quality = 0.91: HA SER 63 + H ASN 65 OK 80 82 100 97 4.0-4.5 3.6/240=55, 1975/715=38, 1977/572=29, 5.6/421=28...(15) * HA THR 64 + H ASN 65 OK 55 55 100 100 3.5-3.6 3.6=100 HA THR 68 - H ASN 65 far 0 86 0 - 7.0-7.4 HA3 GLY 48 - H ASN 65 far 0 99 0 - 8.3-12.9 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 1 assignment used, quality = 0.98: * QG2 THR 64 + H ASN 65 OK 98 99 100 100 3.1-3.7 2.1/414=81, 4.3=74, 242/240=52, 1049/1012=35...(13) 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 1 assignment used, quality = 0.96: H ASP 62 + H ASN 65 OK 96 99 100 97 3.5-4.1 1523/3.9=60, 1792/416=51, 877=30, 3.8/412=25...(11) 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 0 assignments used, quality = 0.00: Peak 425 from n15no.peaks (1.00, 8.78, 121.20 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.78: HB2 LEU 66 + H ASN 65 OK 71 80 90 99 4.3-5.9 713/715=67, 4.2/572=51, 1.8/1512=36, 6.8/416=30...(14) QG2 ILE 61 + H ASN 65 OK 23 60 40 97 4.9-6.0 1050/1012=58, 1059/417=54, 4.4/422=53, 1568/3.9=34...(9) Violated in 7 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 3 assignments used, quality = 0.97: * HA LEU 50 + H HIS 51 OK 97 97 100 100 3.3-3.6 3.6=100 HB THR 64 - H HIS 51 far 0 93 0 - 8.8-10.7 HA LEU 54 - H HIS 51 far 0 95 0 - 9.4-11.3 Violated in 11 structures by 0.01 A. Peak 429 from n15no.peaks (7.28, 8.79, 120.08 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.98: * H LEU 50 + H HIS 51 OK 98 99 100 100 2.1-3.8 593=86, 3.0/428=57, 3.7/431=38, 594/4.4=37...(11) QE PHE 41 - H HIS 51 far 0 91 0 - 5.0-10.4 HZ PHE 41 - H HIS 51 far 0 95 0 - 7.3-12.9 H ARG 58 - H HIS 51 far 0 75 0 - 8.9-10.9 Violated in 2 structures by 0.02 A. Peak 430 from n15no.peaks (3.29, 8.79, 120.08 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HB2 HIS 51 + H HIS 51 OK 99 100 100 99 2.2-3.8 4.0=94, 191/283=44, 4.3/438=40, 5.9/428=27...(10) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (1.24, 8.79, 120.08 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.84: HB2 LEU 50 + H HIS 51 OK 84 84 100 100 2.0-3.5 4.4=86, 3.0/428=73, 3.7/429=60, 3.1/436=58...(12) HG2 ARG 52 - H HIS 51 far 2 72 3 - 5.1-7.4 HB3 LEU 45 - H HIS 51 far 0 99 0 - 6.3-8.4 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 1 assignment used, quality = 0.75: * HB3 HIS 51 + H HIS 51 OK 75 75 100 100 2.2-3.8 4.0=100 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 1 assignment used, quality = 0.90: * HD2 HIS 51 + H HIS 51 OK 90 91 100 99 2.1-4.0 283=84, 191/430=52, 192/4.0=48, 320/4.4=29...(10) Violated in 1 structures by 0.00 A. Peak 434 from n15no.peaks (1.58, 8.79, 120.08 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.97: * HG LEU 50 + H HIS 51 OK 95 100 95 100 4.0-5.5 2.1/436=76, 2.1/437=72, 592/429=68, 2.9/431=68...(8) HB2 ARG 52 + H HIS 51 OK 51 72 80 88 4.1-6.5 4.0/438=56, 6.8=27, 7.2/430=23, 8.2/428=16...(8) Violated in 2 structures by 0.01 A. Peak 435 from n15no.peaks (4.87, 8.79, 120.08 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.91: * HA HIS 51 + H HIS 51 OK 91 91 100 100 2.8-2.9 3.0=100 HA ASP 42 - H HIS 51 far 0 98 0 - 6.8-12.7 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (0.93, 8.79, 120.08 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 50 + H HIS 51 OK 100 100 100 100 2.6-4.2 2.1/437=69, 3.1/431=64, 3.9/428=63, 599/429=59...(11) HG LEU 66 - H HIS 51 far 2 100 3 - 5.2-7.5 QD1 ILE 61 - H HIS 51 far 0 99 0 - 6.5-8.9 QG2 VAL 84 - H HIS 51 far 0 84 0 - 9.1-25.3 HB2 ARG 58 - H HIS 51 far 0 62 0 - 9.2-11.7 Violated in 2 structures by 0.01 A. Peak 437 from n15no.peaks (0.80, 8.79, 120.08 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 50 + H HIS 51 OK 100 100 100 100 2.2-4.9 2663=83, 2385/428=80, 2.1/436=78, 3.1/431=68...(10) Violated in 11 structures by 0.08 A. Peak 438 from n15no.peaks (8.68, 8.79, 120.08 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: H ARG 52 + H HIS 51 OK 98 100 100 98 3.1-4.4 4.7=65, 4.3/430=45, 744/4.0=40, 6.4/433=23...(13) H CYS 53 - H HIS 51 far 0 56 0 - 6.7-7.7 HD21 ASN 65 - H HIS 51 far 0 97 0 - 7.8-10.7 Violated in 13 structures by 0.11 A. Peak 439 from n15no.peaks (2.55, 8.79, 120.08 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.37: * HB2 PHE 60 + H HIS 51 OK 37 93 70 57 4.0-6.6 2278=30, 3.9/1522=26, 1.8/2272=12, 6.2/2155=5 HB3 TYR 59 - H HIS 51 far 0 86 0 - 6.7-8.5 HB3 ASP 44 - H HIS 51 far 0 99 0 - 9.1-13.7 Violated in 16 structures by 0.84 A. Peak 441 from n15no.peaks (3.05, 8.79, 120.08 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 41 + H HIS 51 far 0 100 0 - 6.6-12.3 HB3 TYR 87 + H HIS 51 far 0 98 0 - 9.3-35.5 Violated in 20 structures by 4.36 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): 1 out of 5 assignments used, quality = 0.87: * QB ALA 55 + H CYS 56 OK 87 89 100 98 2.5-3.0 3.6=85, 2.9/444=51, 5.8/447=20, 5.8/448=20...(11) QB ALA 57 - H CYS 56 poor 18 91 20 - 3.9-4.6 HB3 ARG 52 - H CYS 56 far 0 72 0 - 5.4-8.9 HG2 ARG 78 - H CYS 56 far 0 82 0 - 7.0-17.5 HG2 LYS 77 - H CYS 56 far 0 96 0 - 9.8-19.5 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 99 2.4-2.8 797=91, 2.9/443=59, 801/445=35, 7.3/447=12...(12) HE1 HIS 69 - H CYS 56 far 8 79 10 - 3.5-7.4 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 1 assignment used, quality = 0.95: * H ALA 57 + H CYS 56 OK 95 97 100 99 1.9-2.4 472=81, 2.9/450=43, 801/444=36, 4.4/447=35...(10) 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 1 assignment used, quality = 0.82: * HA CYS 56 + H CYS 56 OK 82 82 100 100 2.3-2.9 3.0=100 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 1 assignment used, quality = 0.93: * HB2 CYS 56 + H CYS 56 OK 93 94 100 100 2.2-3.5 4.0=88, 1.8/448=73, 4.4/445=43, 2017/2250=34...(8) Violated in 0 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 2.2-3.7 4.0=94, 1.8/447=77, 4.4/445=45, 2016/2250=33...(8) HD3 ARG 78 - H CYS 56 far 0 62 0 - 9.3-19.1 HD3 ARG 71 - H CYS 56 far 0 98 0 - 9.6-14.8 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 2 assignments used, quality = 0.76: * HB2 CYS 53 + H CYS 56 OK 76 77 100 98 2.4-4.4 1.8/2253=60, 477/472=56, 2250=54, 2017/447=47...(8) HB3 ASP 74 - H CYS 56 far 0 98 0 - 7.7-17.1 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 2 assignments used, quality = 0.79: HA ALA 57 + H CYS 56 OK 79 79 100 99 4.0-4.6 2143=81, 2.9/445=77, 6.2/447=31, 6.2/448=31...(7) HA LEU 79 - H CYS 56 far 0 99 0 - 9.1-19.4 Violated in 13 structures by 0.06 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): 1 out of 2 assignments used, quality = 0.96: * QG2 ILE 61 + H ILE 61 OK 96 96 100 100 1.7-2.1 1576=99, 2.1/454=62, 196/2165=49, 3.2/456=46...(15) HB2 LEU 66 - H ILE 61 far 0 95 0 - 4.9-8.0 Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (1.98, 8.79, 116.96 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.93: * HB ILE 61 + H ILE 61 OK 93 93 100 100 3.4-3.7 1579=86, 2.1/1576=75, 3.0/456=53, 3.0/1586=50...(12) HG3 PRO 46 - H ILE 61 far 2 64 3 - 4.0-8.1 HB3 GLU 40 - H ILE 61 far 0 91 0 - 8.1-18.9 Violated in 7 structures by 0.01 A. Peak 455 from n15no.peaks (4.72, 8.79, 116.96 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.96: * HA PHE 60 + H ILE 61 OK 96 96 100 100 2.3-2.6 3.6=100 HA TYR 59 - H ILE 61 far 0 96 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (1.33, 8.79, 116.96 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.96: * HG13 ILE 61 + H ILE 61 OK 96 96 100 100 2.5-3.4 1.8/1586=70, 1590=68, 2.1/2165=64, 3.2/1576=63...(14) HB3 LEU 50 - H ILE 61 far 0 89 0 - 6.8-10.8 HB3 ARG 58 - H ILE 61 far 0 95 0 - 7.4-9.2 HG LEU 45 - H ILE 61 far 0 83 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (3.95, 8.79, 116.96 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.86: * HA ILE 61 + H ILE 61 OK 86 86 100 100 2.8-2.9 3.0=100 HA2 GLY 49 - H ILE 61 far 0 88 0 - 6.9-9.1 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 1 assignment used, quality = 0.90: * HB3 PHE 60 + H ILE 61 OK 90 90 100 100 2.1-3.8 1.8/461=69, 4.6=64, 2.5/994=58, 2635/1576=42...(14) 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 1 assignment used, quality = 0.85: * H ASP 62 + H ILE 61 OK 85 85 100 100 2.0-2.4 4.6=62, 1574/1576=53, 4.4/454=43, 1591/1586=41...(15) Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (1.49, 8.79, 116.96 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.96: * HG12 ILE 61 + H ILE 61 OK 96 96 100 100 2.5-4.1 1586=98, 1.8/456=84, 2.1/2165=75, 3.2/1576=72...(14) HG3 LYS 67 - H ILE 61 far 0 86 0 - 8.8-11.2 Violated in 1 structures by 0.01 A. Peak 461 from n15no.peaks (2.56, 8.79, 116.96 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: * HB2 PHE 60 + H ILE 61 OK 95 96 100 100 2.1-3.5 1.8/458=82, 4.6=75, 2.5/994=65, 3.9/465=45...(12) HB3 TYR 59 - H ILE 61 far 0 93 0 - 6.7-7.3 HB2 HIS 69 - H ILE 61 far 0 96 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (0.92, 8.79, 116.96 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.71: * QD1 ILE 61 + H ILE 61 OK 71 71 100 100 1.7-4.1 2165=83, 2.1/456=78, 2.1/1586=75, 3.1/1576=73...(13) HG LEU 66 - H ILE 61 far 0 80 0 - 5.3-7.6 QD1 LEU 50 - H ILE 61 far 0 81 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (2.76, 8.79, 116.96 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.49: * HB2 ASN 65 + H ILE 61 OK 49 51 100 95 3.4-4.8 1.8/2259=55, 2559/994=52, 1792/459=50, 2258=50 HB3 CYS 53 - H ILE 61 far 0 91 0 - 7.9-11.0 Violated in 3 structures by 0.02 A. Peak 465 from n15no.peaks (8.52, 8.79, 116.96 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.96: H PHE 60 + H ILE 61 OK 96 96 100 100 4.4-4.5 4.6=99, 3.9/458=62, 315/994=61, 3.9/461=59...(12) 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 2 assignments used, quality = 0.82: HB3 ASP 62 + H ILE 61 OK 82 83 100 98 4.5-4.9 3.8/459=63, 2159/2165=52, 1581/1586=51, 6.7/1576=30...(9) HB2 CYS 53 - H ILE 61 far 0 89 0 - 8.4-11.0 Violated in 18 structures by 0.18 A. Peak 467 from n15no.peaks (3.88, 7.96, 122.90 ppm; 3.09 A): 1 out of 2 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 - 9.7-21.1 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 1 assignment used, quality = 0.99: * QB ALA 57 + H ALA 57 OK 99 99 100 100 2.0-2.9 2.9=100 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 2.3-3.1 1327=83, 653/2.9=51, 656/473=28, 2342/4.4=23...(10) Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (4.17, 7.96, 122.90 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA CYS 56 - H ALA 57 Peak 472 from n15no.peaks (8.95, 7.96, 122.90 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.90: * H CYS 56 + H ALA 57 OK 90 93 100 97 1.9-2.4 445=73, 450/2.9=36, 797/801=32, 4.0/473=31...(10) 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 1 assignment used, quality = 0.68: * HB2 CYS 56 + H ALA 57 OK 68 68 100 100 3.1-4.4 4.4=100 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 2 assignments used, quality = 0.75: * HB3 CYS 56 + H ALA 57 OK 75 75 100 100 2.9-4.3 4.4=100 HD3 ARG 78 - H ALA 57 far 0 80 0 - 8.1-20.7 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 2 assignments used, quality = 0.44: * QD2 LEU 54 + H ALA 57 OK 44 84 68 77 3.7-5.6 4.9/801=40, 3.9/2418=28, 7.1/477=22, 7.7/472=19 QD2 LEU 82 - H ALA 57 far 0 99 0 - 9.1-20.5 Violated in 17 structures by 0.52 A. Peak 477 from n15no.peaks (2.91, 7.96, 122.90 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.76: * HB2 CYS 53 + H ALA 57 OK 76 90 88 96 2.4-5.6 449/472=49, 2017/4.4=48, 2243/470=42, 2016/4.4=41...(8) HB3 ASP 74 - H ALA 57 far 0 89 0 - 9.7-19.0 Violated in 4 structures by 0.24 A. Peak 478 from n15no.peaks (1.82, 7.96, 122.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 479 from n15no.peaks (1.61, 7.96, 122.90 ppm; 5.25 A): 0 out of 1 assignment used, quality = 0.00: HB2 ARG 52 + H ALA 57 far 15 99 15 - 5.7-8.1 Violated in 20 structures by 2.25 A. Peak 480 from n15no.peaks (2.60, 7.96, 122.90 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 482 from n15no.peaks (2.95, 7.58, 122.86 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.96: * HB3 HIS 69 + H HIS 69 OK 96 97 100 99 2.2-2.4 1.8/483=68, 4.0=62, 2176/490=33, 4.5/487=31...(13) HB2 HIS 75 - H HIS 69 far 0 83 0 - 5.4-8.7 HE3 LYS 67 - H HIS 69 far 0 56 0 - 5.5-8.6 HB2 CYS 53 - H HIS 69 far 0 72 0 - 5.6-8.1 HG SER 63 - H HIS 69 far 0 83 0 - 8.0-10.2 HB3 ASP 62 - H HIS 69 far 0 81 0 - 8.8-10.2 HD2 ARG 58 - H HIS 69 far 0 98 0 - 9.1-12.6 HE3 LYS 76 - H HIS 69 far 0 85 0 - 9.3-14.0 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 2 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...(12) HB2 PHE 60 - H HIS 69 far 0 93 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 484 from n15no.peaks (4.25, 7.58, 122.86 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.97: * HA HIS 69 + H HIS 69 OK 97 97 100 100 2.9-2.9 2.9=100 HB2 SER 72 - H HIS 69 far 0 72 0 - 5.5-9.8 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 1 assignment used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.4-2.7 851=75, 849/486=46, 850/489=39, 848/492=34...(15) 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 3 assignments used, quality = 0.96: * HB THR 68 + H HIS 69 OK 96 98 100 97 2.9-3.1 2.1/489=58, 2170=48, 849/485=47, ~51=30...(13) HA HIS 75 - H HIS 69 far 0 79 0 - 7.0-11.5 HB THR 64 - H HIS 69 far 0 98 0 - 7.5-8.8 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 2 assignments used, quality = 0.96: * H PHE 70 + H HIS 69 OK 96 97 100 99 2.3-2.4 244=66, 246/483=44, 4.5/482=40, 855/485=39...(12) H THR 64 - H HIS 69 far 0 98 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.79, 7.58, 122.86 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.99: HA LYS 67 + H HIS 69 OK 95 97 100 98 3.6-4.1 3.6/485=53, 3.0/492=45, 1985/4.6=34, 5.4/490=28...(15) * HA THR 68 + H HIS 69 OK 74 74 100 100 3.4-3.5 3.6=100 HA PHE 70 - H HIS 69 far 0 88 0 - 5.0-5.1 HA SER 63 - H HIS 69 far 0 79 0 - 7.0-7.4 HB3 SER 63 - H HIS 69 far 0 98 0 - 8.3-9.8 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 1 assignment used, quality = 0.98: * QG2 THR 68 + H HIS 69 OK 98 98 100 100 3.5-3.6 4.2=84, 2.1/486=78, 857/3.6=61, 51/2.9=58...(17) Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (2.84, 7.58, 122.86 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.73: * HA LEU 66 + H HIS 69 OK 73 76 100 96 3.2-3.7 1653=48, 2176/482=47, 1163/494=40, 2177/483=24...(10) Violated in 5 structures by 0.02 A. Peak 491 from n15no.peaks (3.12, 7.58, 122.86 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.96: HB3 PHE 70 + H HIS 69 OK 96 98 100 99 4.2-4.9 1511/487=60, 1510=51, 3.0/1514=50, 643/645=39...(11) HB3 PHE 60 - H HIS 69 far 0 69 0 - 6.1-8.3 Violated in 16 structures by 0.18 A. Peak 492 from n15no.peaks (1.88, 7.58, 122.86 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.66: * HB3 LYS 67 + H HIS 69 OK 66 89 75 98 4.8-5.7 848/485=68, 3.0/488=42, 5.7/489=38, 6.6/490=29...(12) HB3 LEU 66 - H HIS 69 far 9 88 10 - 5.0-5.8 HB3 HIS 75 - H HIS 69 far 2 96 3 - 5.0-9.7 HB3 ARG 71 - H HIS 69 far 2 85 3 - 5.2-7.9 HB3 LYS 76 - H HIS 69 far 0 81 0 - 7.1-13.9 HB2 ARG 78 - H HIS 69 far 0 94 0 - 7.3-14.7 HB3 LEU 54 - H HIS 69 far 0 72 0 - 8.8-13.1 Violated in 20 structures by 0.67 A. Peak 494 from n15no.peaks (0.28, 7.58, 122.86 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.77: * QD1 LEU 66 + H HIS 69 OK 77 97 80 100 3.3-6.2 1910=78, 1163/490=72, 1905/495=52, 6.8/485=32...(14) Violated in 6 structures by 0.39 A. Peak 495 from n15no.peaks (6.21, 7.58, 122.86 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.84: HD2 HIS 69 + H HIS 69 OK 84 85 100 100 4.4-4.9 4.0/482=69, 4.0/483=67, 5.6=54, 1905/494=48...(11) Violated in 17 structures by 0.13 A. Peak 496 from n15no.peaks (4.45, 8.12, 126.99 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.90: * HA PHE 41 + H ASP 42 OK 90 99 100 90 2.7-3.6 3.6=65, 3.0/500=37, 3.7/505=26, 1712/497=17...(7) HA PRO 37 - H ASP 42 poor 9 73 53 24 3.2-11.3 404/4.8=15, 118/505=7, 1063/500=3 Violated in 14 structures by 0.31 A. Peak 497 from n15no.peaks (2.60, 8.12, 126.99 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.96: * HB2 ASP 42 + H ASP 42 OK 96 97 100 99 3.0-4.0 4.0=77, 1.8/499=69, 2434/4.8=30, 1996/504=30...(9) HB3 ASP 36 - H ASP 42 far 2 99 3 - 4.4-10.5 Violated in 10 structures by 0.15 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 1 assignment used, quality = 0.96: * HB3 ASP 42 + H ASP 42 OK 96 97 100 100 2.2-3.6 4.0=87, 1.8/497=78, 4.8/501=32, 1995/504=29...(8) Violated in 0 structures by 0.00 A. Peak 500 from n15no.peaks (3.05, 8.12, 126.99 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 41 + H ASP 42 OK 99 99 100 100 1.9-3.6 4.3=69, 3.0/496=64, 2.4/505=54, 930/4.6=44...(13) Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.82, 8.12, 126.99 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.70: HD2 PRO 43 + H ASP 42 OK 70 71 100 99 2.6-4.7 4.8=67, 1.8/1561=66, ~2437=49, 4.8/497=44...(9) ! HA3 GLY 48 - H ASP 42 far 17 96 18 - 2.9-11.0 Violated in 9 structures by 0.19 A. Peak 502 from n15no.peaks (4.87, 8.12, 126.99 ppm; 4.55 A): 1 out of 3 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 - 4.0-12.0 HA HIS 51 - H ASP 42 far 0 91 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 503 from n15no.peaks (3.58, 8.12, 126.99 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 48 - H ASP 42 poor 15 63 38 63 2.3-9.5 121/505=45, 8.5/1578=15, 8.5/507=15, 2659/6.7=7 Violated in 17 structures by 2.33 A. Peak 504 from n15no.peaks (0.63, 8.12, 126.99 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.85: * QD2 LEU 45 + H ASP 42 OK 85 94 98 92 2.1-5.4 1996/497=67, 1995/4.0=58, 2007=45 Violated in 3 structures by 0.10 A. Peak 505 from n15no.peaks (7.17, 8.12, 126.99 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 41 + H ASP 42 OK 93 93 100 100 1.9-3.5 4.6=84, 2.4/500=80, 3.7/496=65, 125/1578=45...(15) Violated in 0 structures by 0.00 A. Peak 506 from n15no.peaks (4.62, 8.12, 126.99 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 44 + H ASP 42 far 0 91 0 - 7.1-8.5 Violated in 20 structures by 3.22 A. Peak 507 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.46: QD2 LEU 50 + H ASP 42 OK 46 98 48 99 3.6-9.3 2.1/1578=79, 2386=76, 2384/500=64, 2507/505=51...(6) Violated in 13 structures by 0.96 A. Peak 508 from n15no.peaks (2.23, 7.94, 119.80 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.90: * HB3 GLN 81 + H GLN 81 OK 90 93 100 97 2.1-3.2 3.9=69, 3.0/512=45, 3.0/513=43, 537/4.6=25...(13) HB3 PRO 86 - H GLN 81 far 0 99 0 - 6.2-16.3 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 4 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 100 100 2.8-2.8 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 32 82 100 39 3.1-3.9 6.8/510=11, 2427=11, 2589/3.9=9, 586/512=5...(8) HA ALA 55 - H GLN 81 far 0 98 0 - 8.7-22.1 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 1 assignment 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=20, 540/4.2=20...(18) 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 8 assignments used, quality = 1.00: HB2 LYS 80 + H GLN 81 OK 97 100 100 97 2.9-3.9 4.2=76, 4.0/510=47, 3.0/509=26, 2.9/515=23...(14) * HB3 LYS 80 + H GLN 81 OK 97 100 100 97 2.9-4.0 4.2=76, 4.0/510=47, 3.0/509=26, 2.9/515=23...(12) HB3 LYS 77 - H GLN 81 far 0 99 0 - 4.9-7.5 HB2 ARG 78 - H GLN 81 far 0 76 0 - 5.1-5.8 HB3 GLU 85 - H GLN 81 far 0 96 0 - 5.8-12.9 HB3 LYS 76 - H GLN 81 far 0 93 0 - 6.4-8.9 HB3 LYS 73 - H GLN 81 far 0 100 0 - 9.3-12.1 HB3 HIS 75 - H GLN 81 far 0 71 0 - 9.5-11.2 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 1 assignment used, quality = 0.98: * HG3 GLN 81 + H GLN 81 OK 98 98 100 100 2.8-3.9 1.8/513=72, 3.0/508=68, 2210=67, 586/2.9=50...(14) Violated in 5 structures by 0.02 A. Peak 513 from n15no.peaks (2.38, 7.94, 119.80 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.91: * HG2 GLN 81 + H GLN 81 OK 91 91 100 100 2.0-4.4 1.8/512=79, 3.0/508=71, 2213=65, 2214/2.9=55...(13) Violated in 6 structures by 0.04 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 5 assignments used, quality = 0.98: * HG3 LYS 80 + H GLN 81 OK 92 98 95 98 4.4-5.3 4.8=75, 4.6/510=53, 2.9/511=37, 2.9/511=37...(10) HD2 LYS 80 + H GLN 81 OK 50 100 58 87 3.2-5.7 543/510=38, 6.1=37, 3.8/511=31, 3.8/511=31...(6) HG2 LYS 80 + H GLN 81 OK 48 94 53 98 4.1-5.4 4.8=75, 4.6/510=53, 2.9/511=37, 2.9/511=37...(10) HG2 LYS 76 - H GLN 81 far 0 73 0 - 7.3-9.8 QB ALA 92 - H GLN 81 far 0 80 0 - 9.6-24.0 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 2 assignments used, quality = 0.91: HG LEU 82 + H GLN 81 OK 91 97 100 94 3.6-4.3 532/4.6=50, 1682/5.7=40, ~2528=25, 2174/6.9=25...(12) HD3 LYS 77 - H GLN 81 far 0 70 0 - 6.0-8.6 Violated in 1 structures by 0.00 A. Peak 517 from n15no.peaks (2.97, 7.51, 119.41 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.97: * HB2 HIS 75 + H HIS 75 OK 97 99 100 98 2.1-2.8 1.8/519=76, 4.0=67, 2028/1280=37, 202/5.7=22...(9) HE3 LYS 76 - H HIS 75 far 0 99 0 - 4.6-6.6 HE3 LYS 67 - H HIS 75 far 0 94 0 - 5.8-13.9 HB3 HIS 69 - H HIS 75 far 0 92 0 - 8.4-11.2 HE3 LYS 80 - H HIS 75 far 0 84 0 - 9.3-12.4 HG SER 63 - H HIS 75 far 0 99 0 - 9.3-16.9 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 8 assignments used, quality = 0.91: * HB3 HIS 75 + H HIS 75 OK 91 95 100 95 2.1-3.1 1.8/517=68, 4.0=60, 2388/1280=33, 214/5.7=19...(9) HB3 ARG 71 - H HIS 75 far 11 89 13 - 2.6-8.4 HB3 LYS 77 - H HIS 75 far 1 57 3 - 4.3-6.7 HB3 LYS 76 - H HIS 75 far 0 78 0 - 5.1-6.0 HB2 ARG 78 - H HIS 75 far 0 93 0 - 5.2-6.8 HB3 LYS 67 - H HIS 75 far 0 87 0 - 6.4-11.6 HB3 LEU 54 - H HIS 75 far 0 78 0 - 8.9-15.2 HB3 LEU 66 - H HIS 75 far 0 92 0 - 9.9-14.1 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 1 assignment used, quality = 0.87: * HA HIS 75 + H HIS 75 OK 87 87 100 100 2.7-2.8 2.9=100 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 1 assignment used, quality = 0.99: * HA ASP 74 + H HIS 75 OK 99 99 100 100 3.5-3.6 3.6=100 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 1 assignment 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, 6.9/519=18...(12) 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 0 assignments used, quality = 0.00: Reference assignment not found: HB2 ASP 74 - H HIS 75 Peak 526 from n15no.peaks (4.22, 7.51, 119.41 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.49: * HB3 SER 72 + H HIS 75 OK 30 99 100 30 2.0-5.4 2677/522=24, 406/8.0=7 HB2 SER 72 + H HIS 75 OK 27 98 98 29 2.1-5.4 2677/522=24, 406/8.0=5 HA HIS 69 - H HIS 75 far 0 70 0 - 7.7-11.3 Violated in 1 structures by 0.01 A. Peak 527 from n15no.peaks (3.77, 7.51, 119.41 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 70 - H HIS 75 poor 15 57 38 72 3.9-7.8 2619/517=45, 2620/519=33, 2456/5.7=23 HA LYS 67 - H HIS 75 far 2 80 3 - 5.7-9.7 Violated in 17 structures by 0.97 A. Peak 528 from n15no.peaks (1.68, 7.51, 119.41 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.96: HG3 LYS 76 + H HIS 75 OK 95 98 100 96 3.5-5.3 1922/1280=62, 169/5.8=42, 2681/5.7=32, 2457/517=26...(10) HD3 LYS 76 + H HIS 75 OK 31 92 43 79 4.6-7.3 6.1/1280=39, 8.4/519=17, 8.4/517=17, 8.7=16...(9) HG3 LYS 73 - H HIS 75 far 17 96 18 - 3.9-6.0 HG2 ARG 71 - H HIS 75 far 11 91 13 - 4.0-10.2 HD3 LYS 67 - H HIS 75 far 2 78 3 - 4.3-11.4 HB2 LEU 54 - H HIS 75 far 0 97 0 - 9.2-15.2 Violated in 8 structures by 0.09 A. Peak 530 from n15no.peaks (1.46, 7.51, 119.41 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HG2 ARG 78 + H HIS 75 poor 16 73 23 - 4.4-6.5 QB ALA 55 + H HIS 75 far 0 63 0 - 5.8-10.2 HG3 LYS 67 + H HIS 75 far 0 87 0 - 5.8-12.4 HD2 LYS 80 + H HIS 75 far 0 78 0 - 7.6-11.1 HB2 LEU 79 + H HIS 75 far 0 96 0 - 8.1-9.6 HG2 LYS 80 + H HIS 75 far 0 94 0 - 8.2-12.0 HG3 LYS 80 + H HIS 75 far 0 87 0 - 8.4-12.2 Violated in 20 structures by 1.08 A. Peak 531 from n15no.peaks (3.97, 7.51, 119.41 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 532 from n15no.peaks (1.75, 7.88, 119.21 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: HG LEU 82 + H LEU 82 OK 98 99 100 99 1.9-2.2 1933=59, 2.1/535=55, 1682/3.0=52, 3.0/534=46...(12) 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): 1 out of 3 assignments used, quality = 0.92: * HB2 LEU 82 + H LEU 82 OK 92 92 100 100 3.4-3.6 1684=93, 1.8/1685=70, 3.0/532=66, 1683/535=57...(10) HB3 LEU 79 - H LEU 82 far 2 98 3 - 4.7-6.0 HD2 LYS 76 - H LEU 82 far 0 80 0 - 8.7-12.1 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 2 assignments used, quality = 0.98: * QD2 LEU 82 + H LEU 82 OK 98 98 100 100 1.9-3.5 2525=88, 2.1/532=79, 2527/3.0=71, 1683/1684=57...(11) QD2 LEU 54 - H LEU 82 far 0 91 0 - 9.0-18.7 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 1 assignment used, quality = 0.96: * HA LEU 82 + H LEU 82 OK 96 96 100 100 2.8-2.9 3.0=100 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 2 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, 7.5/534=21, 7.6/535=20...(8) HB3 PRO 86 - H LEU 82 far 0 99 0 - 6.3-15.2 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 4 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 3.5-4.6 5.4/1497=28, 2528/535=26, 6.1/537=23, 6.9=19...(9) HA ARG 78 - H LEU 82 poor 13 82 33 50 4.1-6.1 5.4/1497=28, 2427/4.6=12, 2589/4.7=10, 586/5.3=5...(6) HA ALA 55 - H LEU 82 far 0 97 0 - 8.2-23.2 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 9 assignments used, quality = 1.00: HB2 LYS 80 + H LYS 80 OK 94 99 100 95 2.1-2.6 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 2.3-3.6 4.0=53, 3.8/543=33, 4.2/510=32, 1.8/2205=23...(16) HB3 LYS 76 - H LYS 80 far 0 91 0 - 4.3-6.7 HB2 ARG 78 - H LYS 80 far 0 74 0 - 4.6-5.4 HB3 LYS 77 - H LYS 80 far 0 98 0 - 5.4-6.1 HB3 GLU 85 - H LYS 80 far 0 95 0 - 7.5-13.2 HB3 HIS 75 - H LYS 80 far 0 69 0 - 7.8-9.4 HB3 LYS 67 - H LYS 80 far 0 83 0 - 8.1-17.2 HB3 LYS 73 - H LYS 80 far 0 99 0 - 8.4-10.7 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 6 assignments used, quality = 0.98: * 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 65 98 80 83 3.8-4.8 3.6/577=45, 5.4/547=22, 6.6/544=15, 6.6/548=14...(11) HA GLN 81 - H LYS 80 far 0 58 0 - 5.0-5.3 HA HIS 75 - H LYS 80 far 0 98 0 - 6.5-7.9 HA ALA 55 - H LYS 80 far 0 83 0 - 9.1-20.4 HB THR 68 - H LYS 80 far 0 90 0 - 9.8-19.3 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 2 assignments used, quality = 0.68: HD2 LYS 80 + H LYS 80 OK 68 69 100 99 2.4-3.9 1.8/2338=48, ~729=38, ~2686=37, ~218=37...(15) HG2 LYS 76 - H LYS 80 far 0 99 0 - 5.6-7.5 Reference assignment not found: HG3 LYS 80 - H LYS 80 Violated in 4 structures by 0.03 A. Peak 544 from n15no.peaks (1.58, 7.59, 119.00 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.80: * HB3 LEU 79 + H LYS 80 OK 80 81 100 99 2.3-3.8 4.2=72, 579/577=53, 3.0/550=51, 3.1/548=42...(14) HG3 LYS 77 - H LYS 80 far 0 94 0 - 5.5-7.4 HB2 LEU 82 - H LYS 80 far 0 94 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 546 from n15no.peaks (3.86, 7.59, 119.00 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 79 + H LYS 80 OK 97 97 100 100 3.5-3.6 3.6=100 HA THR 64 - H LYS 80 far 0 97 0 - 9.9-20.7 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 3 assignments used, quality = 0.56: * HA LYS 77 + H LYS 80 OK 56 71 100 78 3.4-3.9 2417=38, 6.8/577=24, 5.4/541=16, 2266/4.0=13...(10) HB3 SER 83 - H LYS 80 lone 2 83 40 5 4.3-7.4 2219/7.0=5 HA LYS 73 - H LYS 80 far 0 74 0 - 7.8-9.9 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 2 assignments used, quality = 0.96: * QD2 LEU 79 + H LYS 80 OK 96 96 100 100 2.8-4.7 2.1/550=85, 3.1/544=78, 5.1=77, 4.7/577=59...(15) QD2 LEU 66 - H LYS 80 far 0 97 0 - 7.7-14.9 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (1.67, 7.59, 119.00 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: HG3 LYS 76 + H LYS 80 far 7 94 8 - 5.2-7.7 HD3 LYS 76 + H LYS 80 far 4 79 5 - 5.1-8.8 HD3 LYS 67 + H LYS 80 far 0 58 0 - 6.5-16.2 HG2 ARG 71 + H LYS 80 far 0 76 0 - 6.5-17.5 HB2 LEU 54 + H LYS 80 far 0 99 0 - 8.7-19.2 Violated in 20 structures by 1.66 A. Peak 550 from n15no.peaks (1.36, 7.59, 119.00 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.96: * HG LEU 79 + H LYS 80 OK 96 98 100 99 1.9-4.2 3.0/544=67, 2.1/548=60, 1919/577=51, 5.6=41...(10) Violated in 1 structures by 0.00 A. Peak 551 from n15no.peaks (2.00, 7.59, 119.00 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 78 + H LYS 80 far 2 66 3 - 4.3-6.3 HB2 GLU 85 + H LYS 80 far 0 79 0 - 5.9-13.0 HB3 GLU 90 + H LYS 80 far 0 83 0 - 9.8-24.2 Violated in 20 structures by 2.22 A. Peak 552 from n15no.peaks (1.83, 7.59, 119.00 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 71 + H LYS 80 far 0 97 0 - 7.2-16.6 HG2 PRO 86 + H LYS 80 far 0 79 0 - 8.0-16.6 HB3 ARG 71 + H LYS 80 far 0 61 0 - 8.1-16.5 HB3 LEU 54 + H LYS 80 far 0 76 0 - 8.9-18.5 Violated in 20 structures by 6.70 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 2 assignments used, quality = 0.87: * QG2 VAL 84 + H VAL 84 OK 87 98 100 89 2.0-3.9 4.0=75, 906/901=41, 6.7/560=15, 104/7.2=12 QD1 LEU 50 - H VAL 84 far 0 95 0 - 9.8-25.4 Violated in 5 structures by 0.07 A. Peak 556 from n15no.peaks (4.25, 7.75, 119.03 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 84 + H VAL 84 OK 99 99 100 100 2.3-2.9 3.0=100 HA GLN 89 - H VAL 84 far 0 94 0 - 9.8-16.3 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 3 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 2 98 3 - 4.7-8.6 HA GLU 90 - H VAL 84 far 0 99 0 - 7.1-19.2 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 1 assignment used, quality = 0.82: * HB VAL 84 + H VAL 84 OK 82 82 100 100 2.5-4.0 3.9=100 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 1 assignment used, quality = 0.75: * H GLU 85 + H VAL 84 OK 75 75 100 100 1.9-4.3 901=93, 899/3.0=70, 906/555=51, 1847/3.9=45...(8) Violated in 14 structures by 0.13 A. Peak 560 from n15no.peaks (3.97, 7.75, 119.03 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.91: * HB3 SER 83 + H VAL 84 OK 91 93 100 98 1.9-4.1 2223=92, 665/4.6=51, 6.7/555=27, 7.6/901=19...(7) Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (1.73, 7.75, 119.03 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.44: HG LEU 82 + H VAL 84 OK 44 84 58 91 4.7-8.0 667/4.6=40, 1682/6.6=40, 7.6/2424=25, 1933/7.6=24...(8) HD3 LYS 80 - H VAL 84 far 12 67 18 - 3.3-9.3 HD3 LYS 77 - H VAL 84 far 0 90 0 - 9.0-15.1 Violated in 18 structures by 0.77 A. Peak 562 from n15no.peaks (1.88, 7.98, 118.48 ppm; 3.09 A): 2 out of 9 assignments used, quality = 0.99: * HB3 LYS 67 + H LYS 67 OK 90 94 100 96 2.3-3.6 3.9=49, 2.9/565=42, 2.9/568=33, 848/571=33...(16) HB3 LEU 66 + H LYS 67 OK 85 90 100 95 2.2-3.8 1.8/567=41, 4.2=40, 3.0/1540=31, 4.1/564=29...(15) HB3 HIS 75 - H LYS 67 far 0 99 0 - 5.1-10.9 HB3 LYS 76 - H LYS 67 far 0 86 0 - 5.5-14.7 HB3 ARG 94 - H LYS 67 far 0 91 0 - 7.6-49.1 HB3 ARG 71 - H LYS 67 far 0 86 0 - 7.6-11.1 HB2 ARG 78 - H LYS 67 far 0 97 0 - 7.8-15.8 HB3 LYS 73 - H LYS 67 far 0 59 0 - 9.4-15.3 HB3 LEU 54 - H LYS 67 far 0 73 0 - 9.7-13.2 Violated in 2 structures by 0.02 A. Peak 563 from n15no.peaks (3.79, 7.98, 118.48 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 67 + H LYS 67 OK 100 100 100 100 2.8-2.8 3.0=100 HA SER 63 + H LYS 67 OK 87 95 98 94 3.0-3.9 716/564=39, 1977=38, 1965/4.2=31, 1647/1903=28...(10) HB3 SER 63 - H LYS 67 far 2 96 3 - 4.1-5.8 HA THR 68 - H LYS 67 far 0 92 0 - 5.1-5.4 HA PHE 70 - H LYS 67 far 0 99 0 - 7.1-7.9 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 1 assignment used, quality = 0.99: * H LEU 66 + H LYS 67 OK 99 100 100 100 2.5-2.8 714=92, 712/4.2=39, 713/567=39, 719/1903=35...(16) 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 2 assignments used, quality = 0.99: * HG2 LYS 67 + H LYS 67 OK 99 99 100 100 2.0-3.0 1.8/568=57, 1927=53, 1235/3.0=46, 1237/3.9=34...(18) HD2 LYS 76 - H LYS 67 far 0 97 0 - 6.5-15.4 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 2 assignments used, quality = 0.94: * HB2 LEU 66 + H LYS 67 OK 94 94 100 100 2.1-3.8 4.2=94, 713/564=58, 3.0/1540=58, 3.1/570=53...(18) QG2 ILE 61 - H LYS 67 far 0 80 0 - 7.6-9.1 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 7 assignments used, quality = 0.89: * HG3 LYS 67 + H LYS 67 OK 89 90 100 100 2.4-3.7 1.8/565=89, 162/3.0=71, 1928=63, 2.9/1980=42...(18) HG2 ARG 78 - H LYS 67 far 0 75 0 - 7.0-16.2 HD2 LYS 80 - H LYS 67 far 0 80 0 - 8.4-19.7 HB2 LEU 79 - H LYS 67 far 0 97 0 - 8.5-16.2 QB ALA 55 - H LYS 67 far 0 65 0 - 8.7-10.4 HB3 ARG 52 - H LYS 67 far 0 84 0 - 9.6-10.9 HG2 LYS 80 - H LYS 67 far 0 96 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (2.90, 7.98, 118.48 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: * HB3 ASN 65 + H LYS 67 far 15 84 18 - 5.4-5.8 HB3 ASP 74 + H LYS 67 far 0 100 0 - 9.1-15.7 Violated in 20 structures by 1.02 A. Peak 570 from n15no.peaks (0.75, 7.98, 118.48 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: * QD2 LEU 66 + H LYS 67 OK 97 97 100 100 2.2-4.4 2.1/1540=77, 5.0=70, 3.1/567=67, 2.1/1911=63...(18) QD2 LEU 79 - H LYS 67 far 7 97 8 - 5.0-12.1 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (8.14, 7.98, 118.48 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.92: * H THR 68 + H LYS 67 OK 92 94 100 99 2.6-2.8 854=72, 848/3.9=41, 857/565=33, 847/3.0=30...(16) 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 3 assignments used, quality = 0.90: H ASN 65 + H LYS 67 OK 90 92 100 98 4.2-4.6 715/564=70, 425/4.2=38, 420/1977=29, 1512/4.2=24...(11) H ILE 61 - H LYS 67 far 0 97 0 - 7.4-8.8 H HIS 51 - H LYS 67 far 0 99 0 - 7.5-9.7 Violated in 3 structures by 0.01 A. Peak 573 from n15no.peaks (7.57, 7.98, 118.48 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.99: H HIS 69 + H LYS 67 OK 94 94 100 100 4.0-4.4 1228/571=75, 490/3.6=70, 492/3.9=57, 488/3.0=45...(11) * QE PHE 70 + H LYS 67 OK 91 99 93 100 3.9-5.6 2.2/575=74, 139/1540=61, 141/1911=52, ~1979=47...(8) 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 2 assignments used, quality = 0.00: HA HIS 75 + H LYS 67 far 0 96 0 - 6.8-12.5 HA ASP 62 + H LYS 67 far 0 98 0 - 6.9-7.8 Violated in 20 structures by 2.65 A. Peak 575 from n15no.peaks (6.51, 7.98, 118.48 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.89: * QD PHE 70 + H LYS 67 OK 89 91 100 98 3.7-5.1 172/1540=50, 170/3.0=45, ~2189=45, 256/1911=42...(9) Violated in 3 structures by 0.04 A. Peak 576 from n15no.peaks (4.31, 7.98, 118.48 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ASN 65 - H LYS 67 Peak 577 from n15no.peaks (7.59, 7.84, 118.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 80 + H LEU 79 OK 99 99 100 100 2.4-2.9 1288=98, 544/579=44, 550/1919=32, 4.2/588=32...(18) QE PHE 70 - H LEU 79 far 0 63 0 - 6.6-11.3 H HIS 69 - H LEU 79 far 0 98 0 - 8.1-14.8 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 3 assignments used, quality = 0.00: * HG2 LYS 77 + H LEU 79 far 0 78 0 - 4.9-7.4 QB ALA 55 + H LEU 79 far 0 65 0 - 5.0-13.8 QB ALA 57 + H LEU 79 far 0 100 0 - 8.0-18.9 Violated in 20 structures by 2.77 A. Peak 579 from n15no.peaks (1.58, 7.84, 118.34 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.82: * HB3 LEU 79 + H LEU 79 OK 82 83 100 100 2.2-3.5 4.0=69, 1.8/588=59, 3.0/585=55, 3.1/586=44...(13) HG3 LYS 77 - H LEU 79 far 0 96 0 - 4.9-7.3 HB2 LEU 82 - H LEU 79 far 0 96 0 - 7.2-8.5 Violated in 3 structures by 0.00 A. Peak 581 from n15no.peaks (1.91, 7.84, 118.34 ppm; 3.75 A): 2 out of 9 assignments used, quality = 0.90: * HB2 ARG 78 + H LEU 79 OK 83 87 100 95 2.3-2.9 3.0/582=54, 4.6=53, 3.9/1558=47, 7.0/579=16...(9) HB2 LYS 80 + H LEU 79 OK 45 99 55 82 4.2-5.1 4.0/577=46, 6.7=17, 7.3/579=13, 7.3/586=13...(13) HB3 LYS 80 - H LEU 79 far 2 99 3 - 4.4-6.3 HB3 LYS 76 - H LEU 79 far 2 98 3 - 4.6-5.7 HB3 LYS 77 - H LEU 79 far 0 100 0 - 4.9-5.9 HB3 HIS 75 - H LEU 79 far 0 83 0 - 5.9-7.4 HB3 LYS 67 - H LEU 79 far 0 93 0 - 7.6-15.9 HB3 LYS 73 - H LEU 79 far 0 100 0 - 8.4-10.7 HB3 GLU 85 - H LEU 79 far 0 99 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (2.02, 7.84, 118.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.93: * HG3 ARG 78 + H LEU 79 OK 93 96 100 97 1.9-4.3 3.0/1519=63, 767/1558=46, 5.2=44, 2523/3.6=28...(11) HB2 GLU 85 - H LEU 79 far 0 99 0 - 8.1-15.3 Violated in 18 structures by 0.08 A. Peak 583 from n15no.peaks (3.86, 7.84, 118.34 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 79 + H LEU 79 OK 99 99 100 100 2.8-2.9 3.0=100 HA THR 64 - H LEU 79 far 0 99 0 - 8.9-19.5 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (4.12, 7.84, 118.34 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.99: * HA ARG 78 + H LEU 79 OK 99 99 100 100 3.5-3.6 3.6=100 HA HIS 75 - H LEU 79 far 10 99 10 - 4.3-5.6 HA LYS 80 - H LEU 79 far 0 97 0 - 5.0-5.4 HA GLN 81 - H LEU 79 far 0 63 0 - 6.5-7.1 HA ALA 55 - H LEU 79 far 0 87 0 - 7.0-18.1 HB THR 68 - H LEU 79 far 0 93 0 - 7.4-17.7 HA LEU 54 - H LEU 79 far 0 92 0 - 9.1-18.7 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 1 assignment used, quality = 0.80: * HG LEU 79 + H LEU 79 OK 80 81 100 99 1.9-2.3 2.1/586=54, 3.0/579=53, 2.1/587=50, 1919=46...(11) 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 1 assignment used, quality = 0.99: * QD1 LEU 79 + H LEU 79 OK 99 99 100 100 1.9-3.8 2.1/585=83, 2201=74, 939/3.0=71, 2.1/587=67...(12) 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 2 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 99 99 100 100 2.2-3.6 2.1/585=87, 2.1/586=76, 4.7=75, 3.1/579=71...(13) QD2 LEU 66 - H LEU 79 far 0 68 0 - 6.7-13.3 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (1.46, 7.84, 118.34 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.92: * HB2 LEU 79 + H LEU 79 OK 92 92 100 100 2.7-3.6 1.8/579=74, 4.0=72, 3.0/585=57, 3.1/586=46...(13) HG2 LYS 80 - H LEU 79 poor 19 100 28 71 4.1-7.2 4.6/577=34, 2.9/581=19, 7.5/586=11, 7.5/587=11...(9) HG2 ARG 78 - H LEU 79 poor 13 60 23 - 3.7-5.0 HD2 LYS 80 - H LEU 79 far 11 92 13 - 4.2-6.3 HG3 LYS 80 - H LEU 79 far 0 97 0 - 5.1-7.1 HG3 LYS 67 - H LEU 79 far 0 97 0 - 7.4-16.4 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 1 assignment used, quality = 0.63: * HA LYS 76 + H LEU 79 OK 63 65 100 96 3.0-3.4 1963=71, 1656/4.0=46, 2188/587=45, 1657/4.0=43 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 2 assignments used, quality = 0.99: * HG LEU 50 + H LEU 50 OK 99 99 100 100 2.0-3.8 2103=81, 2.1/599=56, 2.9/594=53, 2.1/596=53...(10) HB2 ARG 52 - H LEU 50 far 0 58 0 - 4.5-7.3 Violated in 7 structures by 0.10 A. Peak 593 from n15no.peaks (8.80, 7.28, 118.08 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.97: * H HIS 51 + H LEU 50 OK 97 97 100 100 2.1-3.8 429=98, 428/3.0=61, 431/3.7=41, 4.4/594=40...(12) H ILE 61 - H LEU 50 far 0 99 0 - 6.0-9.2 H ASN 65 - H LEU 50 far 0 66 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 594 from n15no.peaks (1.30, 7.28, 118.08 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.95: * HB3 LEU 50 + H LEU 50 OK 95 95 100 100 2.6-3.7 3.7=95, 2.9/592=59, 3.1/599=49, 3.1/596=47...(12) HG LEU 45 - H LEU 50 far 0 98 0 - 4.7-7.7 HG13 ILE 61 - H LEU 50 far 0 79 0 - 6.7-11.5 HB3 ARG 58 - H LEU 50 far 0 64 0 - 9.4-12.2 Violated in 2 structures by 0.01 A. Peak 595 from n15no.peaks (4.14, 7.28, 118.08 ppm; 3.80 A): 1 out of 2 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 54 - H LEU 50 far 0 97 0 - 8.1-12.8 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 1 assignment used, quality = 0.97: * QD2 LEU 50 + H LEU 50 OK 97 97 100 100 1.8-4.3 2.1/592=85, 4.5=79, 319/3.0=79, 2.1/599=76...(10) Violated in 2 structures by 0.01 A. Peak 597 from n15no.peaks (1.21, 7.28, 118.08 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.92: * HB2 LEU 50 + H LEU 50 OK 92 92 100 100 2.3-4.1 3.7=100 Violated in 3 structures by 0.03 A. Peak 598 from n15no.peaks (7.92, 7.28, 118.08 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.93: * H GLY 49 + H LEU 50 OK 93 96 100 97 1.8-2.9 863=82, 872/2103=34, 1686/4.5=32, 3.5/2659=22...(9) H THR 64 - H LEU 50 far 0 93 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (0.93, 7.28, 118.08 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 50 + H LEU 50 OK 99 99 100 100 1.8-2.9 2.1/592=81, 4.5=71, 2.1/596=68, 3.1/594=65...(11) QD1 ILE 61 - H LEU 50 far 0 99 0 - 6.8-10.2 HG LEU 66 - H LEU 50 far 0 99 0 - 7.1-10.0 QG2 VAL 84 - H LEU 50 far 0 83 0 - 8.9-26.4 Violated in 1 structures by 0.00 A. Peak 600 from n15no.peaks (3.94, 7.28, 118.08 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.83: * HA2 GLY 49 + H LEU 50 OK 83 83 100 100 2.5-3.5 3.5=100 HA ILE 61 - H LEU 50 far 8 81 10 - 3.6-7.5 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 1 assignment used, quality = 0.00: HB3 ARG 52 + H LEU 50 far 12 83 15 - 4.6-7.3 Violated in 19 structures by 2.04 A. Peak 607 from n15no.peaks (1.88, 7.64, 117.40 ppm; 3.13 A): 2 out of 9 assignments used, quality = 0.94: HB3 LYS 76 + H LYS 76 OK 83 86 100 97 2.5-3.3 3.7=58, 3.0/612=37, 3.0/1922=29, 4.5/827=26...(15) HB3 HIS 75 + H LYS 76 OK 61 99 73 85 2.4-4.1 1.8/2028=38, 519/1280=38, 2388=35, 4.0/615=20...(8) HB3 LYS 77 - H LYS 76 far 0 68 0 - 4.2-5.9 HB2 ARG 78 - H LYS 76 far 0 98 0 - 4.9-6.0 HB3 LYS 73 - H LYS 76 far 0 60 0 - 4.9-5.9 HB3 ARG 71 - H LYS 76 far 0 86 0 - 5.4-9.9 HB3 LYS 67 - H LYS 76 far 0 94 0 - 6.0-12.2 HB3 LEU 54 - H LYS 76 far 0 73 0 - 7.7-15.7 HB3 LEU 66 - H LYS 76 far 0 90 0 - 9.9-14.6 Violated in 1 structures by 0.00 A. Peak 608 from n15no.peaks (1.67, 7.64, 117.40 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 99 99 100 100 1.7-3.1 1.8/612=65, 169/3.0=54, 1922=53, 3.0/2680=42...(18) HD3 LYS 76 + H LYS 76 OK 64 92 70 99 3.2-4.7 1.8/2680=51, 3.0/612=51, 3.0/1922=41, 3.8/607=29...(19) HD3 LYS 67 - H LYS 76 far 4 76 5 - 4.3-10.9 HG3 LYS 73 - H LYS 76 far 0 99 0 - 5.1-6.4 HG2 ARG 71 - H LYS 76 far 0 90 0 - 6.2-11.0 HB2 LEU 54 - H LYS 76 far 0 100 0 - 7.9-15.4 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 6 assignments used, quality = 0.98: * HB2 HIS 75 + H LYS 76 OK 95 97 100 97 2.5-4.2 2028=60, 1.8/2388=56, 517/1280=49, 4.0/615=31...(11) HE3 LYS 76 + H LYS 76 OK 69 98 73 98 2.7-5.0 3.0/2680=45, 3.9/612=43, 2261/1302=41, 3.9/1922=37...(12) HE3 LYS 67 - H LYS 76 far 2 81 3 - 4.5-13.3 HE3 LYS 80 - H LYS 76 far 0 63 0 - 6.4-9.8 HG SER 63 - H LYS 76 far 0 97 0 - 8.5-16.5 HB3 HIS 69 - H LYS 76 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 610 from n15no.peaks (3.70, 7.64, 117.40 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.65: * HA LYS 76 + H LYS 76 OK 65 65 100 100 2.8-2.9 3.0=100 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 5 assignments used, quality = 0.94: * HG2 LYS 76 + H LYS 76 OK 94 94 100 100 1.7-3.6 1925=70, 1.8/1922=60, 170/3.0=58, 3.0/2680=50...(17) HD2 LYS 80 - H LYS 76 far 0 93 0 - 5.0-8.5 HG2 LYS 80 - H LYS 76 far 0 73 0 - 5.6-9.8 HG3 LYS 67 - H LYS 76 far 0 85 0 - 5.7-12.3 HG3 LYS 80 - H LYS 76 far 0 85 0 - 6.0-9.9 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.09, 7.64, 117.40 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.87: * HA HIS 75 + H LYS 76 OK 87 87 100 100 3.5-3.6 3.6=100 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 3 assignments used, quality = 1.00: * H HIS 75 + H LYS 76 OK 98 100 100 99 2.5-2.9 1280=90, 517/2028=34, 519/2388=34, 826/827=19...(13) H ARG 78 + H LYS 76 OK 74 99 98 77 3.7-4.3 3.6/2312=35, 4.7/827=31, 768/3.6=18, 7.9=8...(11) HE21 GLN 81 - H LYS 76 far 0 93 0 - 8.9-13.5 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 2 assignments used, quality = 0.62: HD2 HIS 75 + H LYS 76 OK 62 62 100 100 2.6-4.6 4.0/2028=65, 4.0/2388=63, 1964/3.0=56, 5.7/1280=52...(10) QD TYR 87 - H LYS 76 far 0 65 0 - 9.8-20.9 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 2 assignments used, quality = 0.99: HA ARG 71 + H SER 72 OK 97 100 100 98 2.5-3.6 3.6=81, 3.0/1066=52, 3.0/630=33, 3.0/626=24...(9) HA SER 72 + H SER 72 OK 60 60 100 100 2.3-2.9 3.0=100 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 5 assignments used, quality = 0.98: * HB3 SER 72 + H SER 72 OK 86 100 100 86 2.4-4.1 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 2.3-4.0 4.1=70, 646/1066=14, 7.4/630=11, 6.4/621=11...(9) HA HIS 69 - H SER 72 far 0 60 0 - 5.9-7.1 HA ALA 95 - H SER 72 far 0 95 0 - 8.8-48.5 HA CYS 56 - H SER 72 far 0 88 0 - 10.0-15.1 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 3 assignments used, quality = 0.99: * HB3 ARG 71 + H SER 72 OK 95 97 100 97 1.9-4.4 4.7=60, 1.8/630=59, 3.8/1066=55, 3.0/621=43...(9) HG3 ARG 71 + H SER 72 OK 74 98 80 94 2.2-5.0 1603/1066=51, 3.0/630=48, 5.2=44, 3.9/621=33...(9) HB3 LEU 66 - H SER 72 far 0 95 0 - 9.7-12.4 Violated in 8 structures by 0.03 A. Peak 627 from n15no.peaks (3.79, 7.83, 117.17 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.89: HA PHE 70 + H SER 72 OK 89 94 98 97 3.2-4.8 3.6/1066=70, 6.1/630=28, 2619/629=28, 5.3/621=27...(10) HA THR 68 - H SER 72 poor 19 83 25 90 4.4-7.5 2478/1066=51, 1886/5.2=40, 1887/630=37, 1888/6.4=26 HA LYS 67 - H SER 72 poor 13 100 23 59 4.4-7.9 1979/7.0=23, 2189/7.6=18, 1985/7.9=16, 2619/629=9...(6) HA SER 63 - H SER 72 far 0 87 0 - 9.7-13.4 HB3 SER 63 - H SER 72 far 0 100 0 - 9.8-14.9 Violated in 6 structures by 0.07 A. Peak 628 from n15no.peaks (1.65, 7.83, 117.17 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.61: HG3 LYS 73 + H SER 72 OK 61 92 98 68 4.6-5.4 408/4.6=41, 7.9=19, 2282/6.3=16, 7.7/624=10...(6) HD2 LYS 76 - H SER 72 poor 14 71 20 - 4.6-8.6 HG3 LYS 76 - H SER 72 poor 8 63 40 30 4.2-7.0 8.1/629=18, 2282/6.3=10, 408/4.6=6 HG2 LYS 67 - H SER 72 far 0 83 0 - 6.5-11.5 HB2 LEU 54 - H SER 72 far 0 88 0 - 9.4-15.3 Violated in 20 structures by 0.37 A. Peak 629 from n15no.peaks (2.96, 7.83, 117.17 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.37: HB2 HIS 75 + H SER 72 OK 37 100 100 38 2.3-5.0 2619/627=22, 1506/7.6=19 HE3 LYS 67 - H SER 72 far 0 90 0 - 5.7-12.0 HE3 LYS 76 - H SER 72 far 0 100 0 - 6.1-8.6 HB3 HIS 69 - H SER 72 far 0 99 0 - 6.6-8.0 HE3 LYS 80 - H SER 72 far 0 76 0 - 8.3-14.8 HG SER 63 - H SER 72 far 0 100 0 - 9.6-14.3 Violated in 5 structures by 0.07 A. Peak 630 from n15no.peaks (2.08, 7.83, 117.17 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ARG 71 + H SER 72 OK 99 99 100 100 2.5-4.6 4.7=93, 3.8/1066=71, 3.0/621=52, 1.8/626=51...(9) Violated in 4 structures by 0.02 A. Peak 631 from n15no.peaks (8.99, 7.83, 117.17 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 73 + H SER 72 OK 99 99 100 100 3.5-4.3 4.6=100 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 4 assignments used, quality = 0.99: HG3 ARG 71 + H ARG 71 OK 97 100 100 97 1.7-3.5 1.8/642=56, 1603=51, 2.8/647=36, 1886/2478=27...(10) * HB3 ARG 71 + H ARG 71 OK 75 78 100 96 2.3-4.1 3.8=65, 3.0/642=43, 3.0/1603=38, 3.7/647=30...(11) HB3 LEU 66 - H ARG 71 far 0 73 0 - 7.6-9.6 HB3 LEU 54 - H ARG 71 far 0 90 0 - 9.5-14.0 Violated in 1 structures by 0.00 A. Peak 636 from n15no.peaks (7.85, 7.20, 115.49 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.75: * H SER 72 + H ARG 71 OK 75 78 100 97 2.7-3.7 1066=78, 621/3.0=25, 5.2/642=24, 5.2/1603=23...(12) H LEU 79 - H ARG 71 far 0 93 0 - 6.1-12.9 Violated in 9 structures by 0.11 A. Peak 637 from n15no.peaks (4.42, 7.20, 115.49 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.98: * HA ARG 71 + H ARG 71 OK 98 98 100 100 2.3-2.9 3.0=100 HA ASP 74 - H ARG 71 far 0 78 0 - 7.9-10.6 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 1 assignment used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 6 structures by 0.01 A. Peak 640 from n15no.peaks (3.79, 7.20, 115.49 ppm; 3.82 A): 3 out of 5 assignments used, quality = 0.99: * HA PHE 70 + H ARG 71 OK 94 94 100 100 2.6-3.6 3.6=100 HA THR 68 + H ARG 71 OK 75 82 93 98 3.4-4.3 2478=54, 3.6/645=42, 1886/1603=41, 1888/647=34...(13) HA LYS 67 + H ARG 71 OK 22 100 25 89 3.4-5.5 1979/4.3=38, 2189/4.4=38, 1985/4.6=35, 4.8/2478=30...(9) HA SER 63 - H ARG 71 far 0 86 0 - 8.9-10.7 HB3 SER 63 - H ARG 71 far 0 99 0 - 9.9-12.8 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 8 assignments used, quality = 0.99: * HG2 ARG 71 + H ARG 71 OK 99 100 100 100 2.1-4.0 1602=74, 1.8/1603=67, 1601/3.0=55, 2.8/647=50...(11) HD3 LYS 67 - H ARG 71 far 7 99 8 - 4.4-8.3 HD3 LYS 76 - H ARG 71 far 0 100 0 - 5.3-11.2 HG3 LYS 76 - H ARG 71 far 0 97 0 - 5.6-8.9 HG3 LYS 73 - H ARG 71 far 0 75 0 - 5.9-8.7 HD3 LYS 80 - H ARG 71 far 0 88 0 - 7.7-16.7 HB2 LEU 54 - H ARG 71 far 0 80 0 - 9.6-14.5 HD3 LYS 77 - H ARG 71 far 0 65 0 - 10.0-14.2 Violated in 9 structures by 0.05 A. Peak 643 from n15no.peaks (3.11, 7.20, 115.49 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: * HB3 PHE 70 + H ARG 71 OK 98 100 100 98 2.3-4.1 1509=81, 237/1567=59, 491/645=29, 6.8/1495=19...(13) HB3 PHE 60 - H ARG 71 far 0 90 0 - 9.9-12.2 Violated in 7 structures by 0.07 A. Peak 645 from n15no.peaks (7.60, 7.20, 115.49 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: * H HIS 69 + H ARG 71 OK 92 93 100 99 3.7-4.2 1514/3.6=55, 3.6/2478=53, 4.6/1567=51, 1943/1495=50...(9) H LYS 80 - H ARG 71 far 0 100 0 - 7.9-14.6 Violated in 4 structures by 0.09 A. Peak 646 from n15no.peaks (4.23, 7.20, 115.49 ppm; 4.27 A): 3 out of 4 assignments used, quality = 0.92: HA HIS 69 + H ARG 71 OK 79 80 100 99 3.4-4.9 3.6/1567=64, 2.9/645=61, 3.0/1495=58, 1891/2478=45...(8) HB2 SER 72 + H ARG 71 OK 54 100 65 83 4.3-6.2 4.1/1066=61, 7.2=21, 8.1/642=15, 8.1/1603=15...(7) HB3 SER 72 + H ARG 71 OK 21 99 25 83 4.6-6.6 4.1/1066=61, 7.2=21, 8.1/642=15, 8.1/1603=15...(7) HA ALA 95 - H ARG 71 far 0 100 0 - 9.8-51.3 Violated in 1 structures by 0.00 A. Peak 647 from n15no.peaks (3.23, 7.20, 115.49 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: * HD3 ARG 71 + H ARG 71 OK 99 99 100 100 3.5-4.6 2.8/642=75, 2.8/1603=69, 452/3.8=59, 5.6=48...(11) HB3 CYS 56 - H ARG 71 far 0 95 0 - 8.5-12.9 Violated in 10 structures by 0.04 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 = 0.80: HB3 ARG 58 + H ARG 58 OK 61 61 100 99 2.3-3.4 4.0=82, 3.0/657=49, 4.4/660=35, 3.5/2382=32...(10) * HG3 ARG 58 + H ARG 58 OK 49 100 53 94 4.6-5.0 1.8/657=60, 5.0=44, 3.0/2382=35, 1920/660=34...(7) 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 2.5-3.1 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 3 assignments used, quality = 0.99: * HB2 ARG 58 + H ARG 58 OK 99 99 100 100 2.3-3.3 4.0=100 HG LEU 66 - H ARG 58 far 0 69 0 - 6.8-8.3 QD1 LEU 54 - H ARG 58 far 0 79 0 - 6.9-8.2 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 1 assignment used, quality = 0.00: HA LEU 45 + H ARG 58 far 0 99 0 - 10.0-12.7 Reference assignment not found: HA ARG 58 - H ARG 58 Violated in 20 structures by 7.60 A. Peak 656 from n15no.peaks (2.66, 7.26, 115.18 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.65: * HB2 CYS 56 + H ARG 58 OK 65 69 95 98 2.4-4.5 4.4/1327=51, 2019/4.0=48, 1.8/2342=41, 2020/4.0=41...(9) Violated in 6 structures by 0.02 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 3.9-4.6 5.0=65, 3.0/2382=46, 2362/660=42, 1.8/651=40...(9) Violated in 1 structures by 0.01 A. Peak 658 from n15no.peaks (4.17, 7.26, 115.18 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: HA3 GLY 47 + H ARG 58 far 0 64 0 - 9.7-15.8 Violated in 20 structures by 8.99 A. Peak 659 from n15no.peaks (2.93, 7.26, 115.18 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.98: HB2 CYS 53 + H ARG 58 OK 87 99 90 99 2.0-5.1 1.8/661=61, 2243=50, 2017/656=43, 753/757=43...(10) * HD2 ARG 58 + H ARG 58 OK 81 90 93 97 4.6-5.0 3.0/657=53, 2382=41, 1395/3.0=40, 3.5/651=30...(11) HB2 TYR 59 - H ARG 58 far 0 77 0 - 6.3-7.3 HB3 HIS 69 - H ARG 58 far 0 77 0 - 6.7-8.6 Violated in 6 structures by 0.07 A. Peak 660 from n15no.peaks (8.35, 7.26, 115.18 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.95: 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=48...(14) HE1 HIS 69 - H ARG 58 far 5 99 5 - 4.7-8.2 H ALA 55 - H ARG 58 far 0 61 0 - 5.4-6.1 Violated in 20 structures by 0.14 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 97 2.5-4.8 1.8/2243=62, 2247=59, 4.0/1528=54, 2246/663=41...(6) HB2 ASP 74 - H ARG 58 far 0 77 0 - 9.9-19.6 Violated in 3 structures by 0.02 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 58 far 0 92 0 - 8.7-10.8 HD3 ARG 78 + H ARG 58 far 0 96 0 - 9.8-21.6 Reference assignment not found: HB3 CYS 56 - H ARG 58 Violated in 20 structures by 5.82 A. Peak 663 from n15no.peaks (6.74, 7.26, 115.18 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.92: QE PHE 60 + H ARG 58 OK 92 94 100 98 3.0-5.0 758/757=55, 277/4.0=55, 1523/4.0=48, 2246/661=46...(8) Violated in 2 structures by 0.03 A. Peak 664 from n15no.peaks (1.18, 7.26, 115.18 ppm; 5.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 665 from n15no.peaks (3.98, 7.85, 114.65 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.88: * HB3 SER 83 + H SER 83 OK 88 98 100 89 2.1-3.4 2156=78, 2223/4.6=27, 7.3/671=10, 7.3/669=10...(7) Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (4.39, 7.85, 114.65 ppm; 3.46 A): 1 out of 3 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 83 far 0 96 0 - 5.9-11.8 HA GLU 90 - H SER 83 far 0 98 0 - 9.3-22.6 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 1 assignment used, quality = 0.97: HG LEU 82 + H SER 83 OK 97 99 100 98 2.4-3.9 2.1/669=61, 1682/3.6=57, 3.0/671=50, 532/4.6=43...(11) Reference assignment not found: HB3 LEU 82 - H SER 83 Violated in 3 structures by 0.00 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 ALA 39 - H SER 283 far 0 63 0 - 9.5-93.0 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 1 assignment used, quality = 0.94: * QD2 LEU 82 + H SER 83 OK 94 94 100 100 2.0-4.2 2.1/667=81, 2527/3.6=68, 5.1=59, 3.1/671=59...(9) Violated in 0 structures by 0.00 A. Peak 670 from n15no.peaks (4.13, 7.85, 114.65 ppm; 4.35 A): 2 out of 5 assignments used, quality = 0.94: * HA GLN 81 + H SER 83 OK 81 93 100 87 3.8-4.9 2424/4.6=38, 2528/669=28, 6.4/671=27, 6.9=25...(9) HA LYS 80 + H SER 83 OK 67 98 100 68 2.9-3.3 2528/669=25, 1498/4.6=20, 538/4.6=18, 8.5/671=13...(7) HA ARG 78 - H SER 83 far 0 95 0 - 6.1-7.9 HA ALA 55 - H SER 83 far 0 99 0 - 9.9-24.3 HA HIS 75 - H SER 83 far 0 70 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (1.60, 7.85, 114.65 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 82 + H SER 83 OK 98 99 100 99 3.7-4.3 4.6=85, 3.0/667=72, 3.1/669=63, 534/4.6=47...(7) HB3 LEU 79 - H SER 83 far 17 98 18 - 4.2-6.5 HG3 LYS 77 - H SER 83 far 0 63 0 - 8.6-11.8 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 2 assignments used, quality = 0.87: * HB3 ASP 62 + H SER 63 OK 87 97 100 89 3.4-3.6 2.9/680=51, 4.4=43, 875/4.6=29, 236/245=20...(8) HB2 CYS 53 - H SER 63 far 0 99 0 - 10.0-12.5 Violated in 20 structures by 0.15 A. Peak 680 from n15no.peaks (4.09, 8.33, 113.76 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.95: * HA ASP 62 + H SER 63 OK 95 97 100 99 2.3-2.7 3.6=93, 2.9/679=57, 2.9/1331=35, 6.9/245=13...(7) HA2 GLY 47 - H SER 63 far 0 99 0 - 7.2-12.4 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 4 assignments used, quality = 0.97: * HA SER 63 + H SER 63 OK 97 97 100 100 2.8-2.9 3.0=100 HA3 GLY 48 - H SER 63 far 0 88 0 - 6.1-10.9 HA LYS 67 - H SER 63 far 0 78 0 - 7.8-8.7 HA THR 68 - H SER 63 far 0 98 0 - 10.0-11.0 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 1 assignment used, quality = 0.92: * HB2 SER 63 + H SER 63 OK 92 92 100 100 2.1-3.5 4.1=100 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 2 assignments used, quality = 0.97: * H THR 64 + H SER 63 OK 97 97 100 100 2.3-2.6 245=97, 249/4.1=40, 236/679=30, 242/6.6=20...(10) H GLY 49 - H SER 63 far 0 99 0 - 7.7-11.6 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 1 assignment used, quality = 0.64: HE1 HIS 51 + H SER 63 OK 64 89 85 84 3.3-5.9 55/4.1=60, 1973/4.1=46, 56/3.0=24 Violated in 5 structures by 0.21 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 4 assignments used, quality = 0.78: * HA3 GLY 48 + H GLY 48 OK 78 78 100 100 2.4-3.0 3.0=100 HD2 PRO 46 - H GLY 48 far 11 62 18 - 3.2-5.7 HA SER 63 - H GLY 48 far 0 100 0 - 8.0-12.2 HB3 SER 63 - H GLY 48 far 0 73 0 - 9.4-13.3 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 1 assignment used, quality = 1.00: * HA2 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-3.0 3.0=100 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 2 assignments used, quality = 0.54: * H GLY 49 + H GLY 48 OK 54 73 100 74 1.8-3.9 862=57, 3.0/694=23, 7.5/691=11, 598/7.6=9 H THR 64 - H GLY 48 far 0 65 0 - 9.1-12.5 Violated in 5 structures by 0.06 A. Peak 690 from n15no.peaks (8.28, 8.11, 108.71 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H ASP 44 + H GLY 48 far 0 57 0 - 5.2-9.7 Violated in 20 structures by 3.47 A. Peak 691 from n15no.peaks (9.32, 8.11, 108.71 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.84: * H GLY 47 + H GLY 48 OK 84 95 100 88 1.9-3.9 4.6=67, 3.6/696=46, 707/694=16, 7.5/689=15...(6) H LEU 54 - H GLY 48 far 0 94 0 - 8.0-16.3 Violated in 0 structures by 0.00 A. Peak 692 from n15no.peaks (4.18, 8.11, 108.71 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.91: * HA3 GLY 47 + H GLY 48 OK 91 91 100 100 2.1-3.6 3.6=100 HA LEU 50 - H GLY 48 far 0 68 0 - 5.9-8.2 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 2 assignments used, quality = 0.90: * HA2 GLY 47 + H GLY 48 OK 90 90 100 100 2.3-3.6 3.6=100 HA ASP 62 - H GLY 48 far 0 65 0 - 5.3-8.9 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 2 assignments used, quality = 0.92: HA ILE 61 + H GLY 48 OK 76 95 93 86 2.0-4.9 2413/3.6=55, 2555/3.6=54, 707/691=31 HA2 GLY 49 + H GLY 48 OK 66 96 83 83 4.0-5.3 3.0/689=68, 6.1=30, 2000/2007=16, 707/691=6 Violated in 10 structures by 0.06 A. Peak 696 from n15no.peaks (4.39, 8.11, 108.71 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.88: * HA PRO 46 + H GLY 48 OK 88 100 95 92 3.5-5.3 3.6/691=63, 2078/3.6=55, 871/862=33, 7.0=25 Violated in 9 structures by 0.37 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 1 assignment used, quality = 0.99: * HA PRO 46 + H GLY 47 OK 99 99 100 100 2.2-3.6 3.6=100 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 2 assignments used, quality = 0.00: HA LEU 50 + H GLY 47 far 0 60 0 - 7.1-11.1 HA LEU 54 + H GLY 47 far 0 98 0 - 9.6-17.1 Violated in 20 structures by 5.28 A. Peak 704 from n15no.peaks (4.19, 9.31, 113.97 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.98: * HA3 GLY 47 + H GLY 47 OK 98 98 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 0.88: * HA2 GLY 47 + H GLY 47 OK 88 88 100 100 2.3-2.9 3.0=100 HA ASP 62 - H GLY 47 far 0 62 0 - 7.3-12.5 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 2 assignments used, quality = 0.90: * H GLY 48 + H GLY 47 OK 90 90 100 100 1.9-3.9 4.6=100 H ASP 42 - H GLY 47 far 0 90 0 - 6.1-12.4 Violated in 0 structures by 0.00 A. Peak 707 from n15no.peaks (3.95, 9.31, 113.97 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.77: HA ILE 61 + H GLY 47 OK 77 86 90 99 3.1-8.3 2413/3.0=83, 2555/3.0=82, ~2636=38, ~2633=38 HA2 GLY 49 - H GLY 47 poor 16 88 25 70 4.5-7.8 6.1/691=40, 2000/7.3=28, 1693/7.9=18, 2096/7.9=16 Violated in 5 structures by 1.02 A. Peak 708 from n15no.peaks (2.19, 9.31, 113.97 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 46 - H GLY 47 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 6 assignments used, quality = 0.97: * HB3 LEU 66 + H LEU 66 OK 97 97 100 100 2.1-3.4 1.8/713=68, 4.1=66, 3.0/719=47, 3.1/1649=42...(13) HB3 HIS 75 - H LEU 66 far 0 66 0 - 7.5-13.1 HG3 ARG 71 - H LEU 66 far 0 80 0 - 8.0-11.6 HB3 ARG 94 - H LEU 66 far 0 97 0 - 9.0-51.4 HB3 ARG 71 - H LEU 66 far 0 98 0 - 9.3-12.7 HB2 ARG 78 - H LEU 66 far 0 61 0 - 9.4-17.4 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 2 assignments used, quality = 0.93: * HB2 LEU 66 + H LEU 66 OK 93 93 100 100 2.1-3.4 1.8/712=78, 4.1=76, 3.0/719=52, 3.1/1649=46...(16) QG2 ILE 61 - H LEU 66 far 0 82 0 - 5.6-6.9 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 1 assignment used, quality = 0.97: * H LYS 67 + H LEU 66 OK 97 97 100 100 2.5-2.8 564=99, 4.2/712=42, 567/713=41, 1903/719=37...(16) 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 3 assignments used, quality = 0.96: * H ASN 65 + H LEU 66 OK 96 96 100 100 2.4-2.5 419=91, 3.9/717=42, 416/4.4=36, 572/564=34...(17) H ILE 61 - H LEU 66 far 0 84 0 - 4.8-6.0 H HIS 51 - H LEU 66 far 0 92 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (3.80, 7.25, 122.57 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.94: * HA SER 63 + H LEU 66 OK 94 96 100 99 3.0-3.4 1975=63, 1965/712=49, 1647/719=41, 1966/713=40...(13) HB3 SER 63 - H LEU 66 far 0 85 0 - 5.0-5.7 HA LYS 67 - H LEU 66 far 0 96 0 - 5.1-5.4 HA THR 68 - H LEU 66 far 0 94 0 - 6.4-6.7 HA PHE 70 - H LEU 66 far 0 97 0 - 8.1-9.6 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 1 assignment used, quality = 0.79: * HB3 ASN 65 + H LEU 66 OK 79 82 100 97 2.8-3.1 4.4=62, 1.8/718=58, 3.9/715=47, 6.6/1649=17...(11) Violated in 0 structures by 0.00 A. Peak 718 from n15no.peaks (2.73, 7.25, 122.57 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASN 65 + H LEU 66 OK 95 96 100 100 3.0-4.2 1.8/717=82, 4.4=76, 3.9/715=54, 6.6/1649=21...(11) HB3 HIS 51 - H LEU 66 poor 15 61 75 33 4.1-6.2 2031/719=21, 2707/1649=15 Violated in 4 structures by 0.02 A. Peak 719 from n15no.peaks (0.93, 7.25, 122.57 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.97: * HG LEU 66 + H LEU 66 OK 97 97 100 100 3.1-4.7 1900=88, 3.0/712=67, 2.1/1649=65, 3.0/713=64...(15) QD1 ILE 61 - H LEU 66 far 2 96 3 - 4.6-7.3 QD1 LEU 50 - H LEU 66 far 0 97 0 - 7.9-10.3 HB2 ARG 58 - H LEU 66 far 0 53 0 - 8.7-10.8 Violated in 17 structures by 0.38 A. Peak 720 from n15no.peaks (2.83, 7.25, 122.57 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.56: * HA LEU 66 + H LEU 66 OK 56 56 100 100 2.8-2.9 3.0=100 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 2 assignments used, quality = 0.97: * QD2 LEU 66 + H LEU 66 OK 97 97 100 100 2.2-4.4 4.7=90, 2.1/719=84, 2.1/1649=80, 3.1/712=78...(16) QD2 LEU 79 - H LEU 66 far 0 88 0 - 6.8-14.0 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 1 assignment used, quality = 0.96: * QD1 LEU 66 + H LEU 66 OK 96 96 100 100 3.7-4.4 1649=98, 2.1/719=82, 1163/3.0=81, 3.1/712=76...(17) 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 1 assignment used, quality = 0.00: HA ALA 39 + H LEU 66 far 0 91 0 - 9.7-25.0 Reference assignment not found: HA ASN 65 - H LEU 66 Violated in 20 structures by 16.38 A. Peak 724 from n15no.peaks (4.11, 7.25, 122.57 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.75: HB THR 64 + H LEU 66 OK 60 66 100 91 4.5-4.9 4.7/715=55, 6.0/716=36, 7.5/717=22, 7.7=21...(9) HB THR 68 + H LEU 66 OK 39 66 100 59 4.6-4.9 7.4/714=23, 8.1/725=17, 8.3/722=16, 8.3/721=16 HA ASP 62 - H LEU 66 poor 15 90 28 60 5.2-5.9 5.4/716=44, 8.4/2275=15, 2638/713=14 HA2 GLY 47 - H LEU 66 far 0 68 0 - 8.8-13.2 HA HIS 75 - H LEU 66 far 0 97 0 - 9.1-14.7 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 4 assignments used, quality = 0.94: HG2 LYS 67 + H LEU 66 OK 94 96 100 98 4.4-4.8 565/564=72, 1235/6.4=28, 1881/6.9=24, 7.7/722=21...(13) HB2 PRO 46 - H LEU 66 far 0 89 0 - 8.5-15.0 HD2 LYS 76 - H LEU 66 far 0 91 0 - 8.8-17.8 HG3 LYS 73 - H LEU 66 far 0 70 0 - 10.0-16.3 Violated in 16 structures by 0.08 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 2 assignments used, quality = 0.84: * HA HIS 51 + H ARG 52 OK 84 84 100 100 2.1-2.5 3.6=100 HA ASP 42 - H ARG 52 far 0 90 0 - 9.6-15.2 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 5 assignments used, quality = 0.80: * HG LEU 66 + H ARG 52 OK 80 89 90 99 3.6-5.6 1904=92, 1897/3.6=50, 1896/744=43, 2482/4.3=35...(10) QD1 LEU 50 - H ARG 52 far 0 90 0 - 6.0-7.3 QD1 ILE 61 - H ARG 52 far 0 87 0 - 8.4-10.9 QG2 VAL 84 - H ARG 52 far 0 61 0 - 9.5-22.5 QD2 LEU 82 - H ARG 52 far 0 65 0 - 9.5-19.9 Violated in 11 structures by 0.26 A. Peak 738 from n15no.peaks (1.59, 8.66, 123.45 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.79: * HB2 ARG 52 + H ARG 52 OK 79 79 100 100 2.4-3.9 4.0=93, 1.8/739=75, 2.9/743=56, 2.9/742=54...(8) HG LEU 50 - H ARG 52 far 0 86 0 - 6.5-8.6 HB3 LEU 79 - H ARG 52 far 0 84 0 - 8.8-18.8 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 5 assignments used, quality = 0.90: * HB3 ARG 52 + H ARG 52 OK 90 90 100 100 2.7-3.9 4.0=95, 1.8/738=76, 2.9/743=56, 2.9/742=55...(8) HB2 LEU 79 - H ARG 52 far 0 89 0 - 8.2-17.4 QB ALA 55 - H ARG 52 far 0 83 0 - 8.5-9.4 QB ALA 39 - H ARG 52 far 0 74 0 - 9.5-17.0 HG2 LYS 80 - H ARG 52 far 0 56 0 - 9.9-22.2 Violated in 6 structures by 0.01 A. Peak 742 from n15no.peaks (1.26, 8.66, 123.45 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.90: HG2 ARG 52 + H ARG 52 OK 90 90 100 100 2.5-4.2 1.8/743=79, 4.7=76, 2.9/738=69, 2.9/739=68...(8) HB3 LEU 45 - H ARG 52 far 0 79 0 - 8.4-10.3 Violated in 2 structures by 0.04 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 1.9-3.9 1.8/742=75, 4.7=71, 2.9/738=66, 2.9/739=66...(7) Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.67, 8.66, 123.45 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.61: * HB3 HIS 51 + H ARG 52 OK 61 61 100 99 3.2-4.4 4.3=92, 1896/737=56, 4.0/1018=51, 192/6.4=27...(9) Violated in 8 structures by 0.07 A. Peak 745 from n15no.peaks (3.04, 8.66, 123.45 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: HB3 PHE 41 + H ARG 52 far 0 88 0 - 9.9-14.4 Violated in 20 structures by 7.78 A. Peak 746 from n15no.peaks (4.72, 8.66, 123.45 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.51: HA TYR 59 + H ARG 52 OK 51 91 90 62 4.4-5.5 3.7/748=50, 2641/737=25 HA PHE 60 - H ARG 52 far 0 91 0 - 6.5-8.0 Violated in 20 structures by 0.53 A. Peak 747 from n15no.peaks (4.59, 8.67, 123.45 ppm; 4.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 748 from n15no.peaks (7.04, 8.66, 123.45 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.38: * QD TYR 59 + H ARG 52 OK 38 83 48 96 4.3-6.4 90/738=64, 91/739=62, 3.7/746=61, 92/742=23 Violated in 18 structures by 0.95 A. Peak 750 from n15no.peaks (8.83, 8.66, 123.45 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: H ILE 61 + H ARG 52 far 0 49 0 - 7.4-8.9 Violated in 20 structures by 3.97 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 2.2-2.4 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 4 assignments used, quality = 0.99: * HB2 CYS 53 + H CYS 53 OK 99 100 100 99 2.1-3.6 4.0=80, 1.8/754=70, 152/758=38, 2235/764=35...(12) HB3 HIS 69 - H CYS 53 far 0 67 0 - 5.5-6.8 HB2 TYR 59 - H CYS 53 far 0 67 0 - 5.6-6.7 HD2 ARG 58 - H CYS 53 far 0 84 0 - 5.6-6.4 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 2 assignments used, quality = 0.97: * HB3 CYS 53 + H CYS 53 OK 97 97 100 100 2.3-3.7 4.0=90, 1.8/753=79, 2239/764=40, 2246/758=36...(11) HB2 ASP 74 - H CYS 53 far 0 100 0 - 9.4-18.0 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 3 assignments used, quality = 0.99: * HB3 ARG 52 + H CYS 53 OK 99 99 100 100 2.7-3.9 4.2=79, 3.0/751=70, 1.8/756=70, 2.9/760=54...(10) QB ALA 55 - H CYS 53 far 0 100 0 - 6.1-6.9 HG2 ARG 78 - H CYS 53 far 0 100 0 - 9.6-17.9 Violated in 2 structures by 0.02 A. Peak 756 from n15no.peaks (1.60, 8.71, 123.62 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 52 + H CYS 53 OK 97 97 100 100 2.5-4.2 4.2=91, 1.8/755=81, 3.0/751=75, 2.9/760=59...(11) HB2 PRO 46 - H CYS 53 far 0 59 0 - 8.1-12.3 Violated in 12 structures by 0.05 A. Peak 757 from n15no.peaks (7.28, 8.71, 123.62 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.74: * H ARG 58 + H CYS 53 OK 74 82 100 90 2.8-4.0 1528=55, 2243/753=43, 661/4.0=39, 663/758=37 H LEU 50 - H CYS 53 far 0 97 0 - 7.9-9.2 QE PHE 41 - H CYS 53 far 0 86 0 - 9.3-15.5 Violated in 0 structures by 0.00 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 1.9-3.9 2.2/763=67, 152/753=48, 1907/764=46, 2246/754=40...(8) Violated in 2 structures by 0.01 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 2 assignments used, quality = 0.86: * HG2 ARG 52 + H CYS 53 OK 86 86 100 100 2.9-4.4 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 - 9.2-12.8 Violated in 10 structures by 0.07 A. Peak 761 from n15no.peaks (0.92, 8.71, 123.62 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.95: HG LEU 66 + H CYS 53 OK 95 97 98 100 3.7-4.8 2.1/764=76, 2643/3.0=56, 737/4.6=48, 157/758=47...(11) QD1 ILE 61 - H CYS 53 far 0 94 0 - 8.8-11.0 QD1 LEU 50 - H CYS 53 far 0 98 0 - 8.8-10.0 Violated in 5 structures by 0.05 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 2.9-4.5 1.8/760=82, 4.9=75, 2.9/755=73, 2.9/756=69...(8) Violated in 11 structures by 0.04 A. Peak 763 from n15no.peaks (7.08, 8.71, 123.62 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.96: * QD PHE 60 + H CYS 53 OK 96 98 100 98 2.2-4.1 2.2/758=74, 113/764=57, 300/751=56, 2640/761=41...(8) Violated in 0 structures by 0.00 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 2.2-3.8 2.1/761=69, 1899/3.0=57, 113/763=55, 1912=50...(10) 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 11 assignments used, quality = 0.95: HB3 LYS 77 + H ARG 78 OK 79 100 98 82 2.7-3.9 4.2=46, 4.0/1557=22, 3.0/773=21, 3.0/772=18...(10) * HB2 ARG 78 + H ARG 78 OK 76 80 100 95 2.4-2.8 3.9=59, 3.0/767=47, 4.6/1558=27, 3.0/2200=22...(13) HB2 LYS 80 - H ARG 78 far 0 100 0 - 4.3-5.7 HB3 LYS 80 - H ARG 78 far 0 100 0 - 4.8-7.3 HB3 LYS 76 - H ARG 78 far 0 95 0 - 4.9-5.8 HB3 HIS 75 - H ARG 78 far 0 75 0 - 5.3-6.3 HG3 PRO 37 - H LEU 45 far 0 54 0 - 6.5-18.8 HB3 LYS 73 - H ARG 78 far 0 100 0 - 6.6-9.0 HB3 LYS 67 - H ARG 78 far 0 88 0 - 7.3-15.5 HB3 GLU 85 - H ARG 78 far 0 98 0 - 9.6-17.1 HB2 GLU 40 - H LEU 45 far 0 45 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (2.03, 7.53, 121.32 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.99: * HG3 ARG 78 + H ARG 78 OK 99 100 100 99 2.1-2.5 3.0/2193=48, 582/1558=34, ~1458=33, 5.1=33...(17) HG3 PRO 46 - H LEU 45 far 1 53 3 - 4.4-7.1 HB3 PRO 43 - H LEU 45 far 0 53 0 - 5.0-7.0 HG3 PRO 43 - H LEU 45 far 0 50 0 - 5.3-7.9 HG2 PRO 37 - H LEU 45 far 0 52 0 - 7.8-17.2 HB2 GLU 85 - H ARG 78 far 0 98 0 - 8.4-17.0 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 6 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 80 98 100 81 3.5-4.3 2416=46, 2570/767=34, 3.6/614=22, 2426/3.9=13...(7) HA LYS 80 - H ARG 78 far 0 97 0 - 6.4-7.1 HA GLN 81 - H ARG 78 far 0 62 0 - 6.6-8.0 HA ALA 55 - H ARG 78 far 0 86 0 - 8.1-18.1 HB THR 68 - H ARG 78 far 0 93 0 - 8.6-17.2 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 8 assignments used, quality = 1.00: HG2 ARG 78 + H ARG 78 OK 99 99 100 100 2.2-3.7 1.8/767=89, 1458/3.0=72, 3.0/2193=62, 5.1=51...(17) * HG2 LYS 77 + H ARG 78 OK 86 100 90 96 2.4-5.2 5.0=54, 1.8/773=42, 3.0/766=38, 1932/4.7=38...(10) HB2 LEU 79 - H ARG 78 far 6 82 8 - 4.8-6.1 QB ALA 55 - H ARG 78 far 0 100 0 - 5.3-13.3 QB ALA 57 - H ARG 78 far 0 60 0 - 7.3-19.0 QB ALA 39 - H LEU 45 far 0 54 0 - 7.4-11.8 HB3 ARG 52 - H LEU 45 far 0 50 0 - 7.6-11.5 QB ALA 57 - H LEU 45 far 0 26 0 - 9.9-13.7 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 6 assignments used, quality = 0.96: HG3 LYS 77 + H ARG 78 OK 92 93 100 99 2.4-5.0 5.0=72, 2692/3.6=61, 830/4.7=46, 3.0/766=43...(10) HB3 LEU 79 + H ARG 78 OK 52 86 63 96 4.4-6.1 579/1558=70, 6.4=35, 7.0/2193=25, 1656/6.6=24...(10) HG LEU 50 - H LEU 45 far 0 54 0 - 6.7-11.0 HB2 ARG 52 - H LEU 45 far 0 36 0 - 8.1-11.1 HB2 LEU 82 - H ARG 78 far 0 97 0 - 9.2-10.6 HB2 LEU 82 - H LEU 245 far 0 50 0 - 9.2-87.2 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: HB3 ARG 71 + H ARG 78 far 0 96 0 - 6.8-13.5 HG3 ARG 71 + H ARG 78 far 0 98 0 - 6.8-14.0 HB3 LEU 54 + H ARG 78 far 0 99 0 - 8.1-16.8 Violated in 20 structures by 6.96 A. Peak 775 from n15no.peaks (4.01, 7.53, 121.32 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.82: * HA LYS 77 + H ARG 78 OK 82 82 100 100 3.5-3.5 3.6=100 HA LYS 73 - H ARG 78 far 0 84 0 - 6.3-7.4 HB3 SER 83 - H ARG 78 far 0 75 0 - 8.1-10.9 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 3 assignments used, quality = 0.97: * HD3 ARG 78 + H ARG 78 OK 94 94 100 100 2.7-4.8 3.0/767=92, 2522/3.0=89, 1.8/2199=80, 3.7/2193=76...(14) HD3 PRO 46 + H LEU 45 OK 51 51 100 100 1.9-5.1 4.8=100 HD3 ARG 58 - H LEU 45 far 0 50 0 - 9.9-13.6 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 3 assignments used, quality = 0.98: * HB3 LEU 45 + H LEU 45 OK 98 99 100 99 2.1-3.7 3.9=69, 3.0/785=46, 3.1/783=44, 3.1/1579=40...(13) HG2 ARG 52 - H LEU 45 far 0 77 0 - 6.4-12.8 HB2 LEU 50 - H LEU 45 far 0 79 0 - 8.6-11.4 Violated in 5 structures by 0.03 A. Peak 780 from n15no.peaks (4.55, 7.50, 121.51 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 45 + H LEU 45 OK 99 99 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 0.95: * H ASP 44 + H LEU 45 OK 95 97 100 98 1.8-3.6 837=87, 3.6/789=31, 4.0/784=30, 840/4.6=26...(14) H TYR 59 - H LEU 45 far 0 81 0 - 8.8-11.6 Violated in 1 structures by 0.01 A. Peak 782 from n15no.peaks (0.87, 7.50, 121.51 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 100 100 2.4-3.9 3.9=100 QD2 LEU 54 - H LEU 45 far 0 97 0 - 8.7-14.9 QD2 LEU 82 - H LEU 245 far 0 70 0 - 8.7-56.4 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 1 assignment used, quality = 0.98: * QD1 LEU 45 + H LEU 45 OK 98 98 100 100 1.8-4.1 2.1/785=72, 379/3.0=71, 3.1/779=66, 2.1/1579=64...(11) Violated in 4 structures by 0.03 A. Peak 784 from n15no.peaks (2.56, 7.50, 121.51 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASP 44 + H LEU 45 OK 98 99 100 99 1.7-4.0 4.6=74, 4.0/781=59, 1.8/2153=59, 1780/3.0=35...(12) HB3 TYR 59 - H LEU 45 far 0 98 0 - 6.5-9.2 Violated in 1 structures by 0.01 A. Peak 785 from n15no.peaks (1.33, 7.50, 121.51 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.76: * HG LEU 45 + H LEU 45 OK 76 77 100 100 1.9-4.1 2.1/783=69, 3.0/779=66, 2.1/1579=62, 2592=43...(10) HB3 LEU 50 - H LEU 45 far 0 85 0 - 7.0-12.2 Violated in 1 structures by 0.01 A. Peak 786 from n15no.peaks (3.79, 7.50, 121.51 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: * HD2 PRO 46 + H LEU 45 OK 97 98 100 100 2.7-4.8 2058=79, 2055/783=57, 2056/3.9=54, 1688/779=52...(11) Violated in 18 structures by 0.37 A. Peak 789 from n15no.peaks (4.27, 7.50, 121.51 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.81: * HA PRO 43 + H LEU 45 OK 81 100 83 99 3.6-6.5 2616=72, 3.6/781=72, 5.7/784=35, 5.7/2153=28...(10) HA GLU 40 - H LEU 45 far 0 69 0 - 8.5-11.8 HA LEU 82 - H LEU 245 far 0 79 0 - 9.2-86.1 Violated in 12 structures by 0.31 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 - 9.8-13.8 Violated in 20 structures by 8.12 A. Peak 791 from n15no.peaks (2.39, 7.50, 121.51 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.89: * HB3 ASP 42 + H LEU 45 OK 89 100 93 97 3.1-5.9 1703/3.9=56, 1995/1579=55, 1705/3.9=53, 6.2/789=35...(7) Violated in 5 structures by 0.08 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 6 assignments used, quality = 0.93: * QB ALA 55 + H ALA 55 OK 93 93 100 100 2.0-2.2 2.9=100 QB ALA 57 - H ALA 55 far 0 75 0 - 4.5-5.9 HG2 ARG 78 - H ALA 55 far 0 88 0 - 5.5-16.1 HB2 LEU 79 - H ALA 55 far 0 58 0 - 6.2-17.0 HB3 ARG 52 - H ALA 55 far 0 81 0 - 7.4-9.1 HG2 LYS 77 - H ALA 55 far 0 96 0 - 8.6-18.6 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 2 assignments used, quality = 0.93: * HA ALA 55 + H ALA 55 OK 77 77 100 100 2.7-2.8 3.0=100 HA LEU 54 + H ALA 55 OK 70 70 100 100 3.5-3.6 3.6=95, 3.0/798=48, 3.0/1569=47, 2517/803=35...(14) 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 95 100 100 2.4-2.8 444=97, 443/2.9=59, 472/801=38, 2011/7.3=13...(12) 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 1 assignment used, quality = 0.96: * H LEU 54 + H ALA 55 OK 96 96 100 99 2.4-2.6 391=83, 3.6/802=45, 4.0/1569=45, 398/2.9=43...(8) 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 3.2-4.8 2134=81, 2.9/1569=69, 2.1/803=67, 755/3.6=62...(12) HD3 LYS 77 - H ALA 55 far 0 87 0 - 8.3-20.1 HG LEU 82 - H ALA 55 far 0 77 0 - 8.4-20.4 Violated in 19 structures by 0.19 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 3 assignments used, quality = 0.91: * H ALA 57 + H ALA 55 OK 91 97 100 94 3.6-4.0 472/797=67, 476/4.9=42, 2418/3.6=36, 473/7.3=21...(6) H GLN 81 - H ALA 55 far 0 81 0 - 9.7-20.5 H LYS 67 - H ALA 55 far 0 73 0 - 10.0-11.7 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 = 0.78: * HA CYS 53 + H ALA 55 OK 78 81 100 96 3.7-4.2 3.6/798=62, 1719/4.3=43, 1720/4.3=39, 6.3/803=27...(7) Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (0.87, 8.37, 123.99 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.88: * QD2 LEU 54 + H ALA 55 OK 88 88 100 100 4.0-4.7 4.9=79, 2.1/799=79, 2517/3.6=77, 3.1/1569=73...(14) QD2 LEU 82 - H ALA 55 far 0 56 0 - 8.1-17.9 Violated in 19 structures by 0.06 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 2 assignments used, quality = 0.59: * HA ARG 58 + H TYR 59 OK 59 61 100 96 2.2-2.5 3.6=63, 3.0/816=32, 3.0/1525=29, 3.0/660=27...(10) HA LEU 45 - H TYR 59 far 0 100 0 - 6.2-9.3 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 4 assignments used, quality = 0.98: * HB3 TYR 59 + H TYR 59 OK 98 99 100 100 2.3-2.5 2293=85, 1.8/2291=63, 2.5/100=53, 1773/814=24...(14) HB2 PHE 60 - H TYR 59 far 0 100 0 - 6.3-6.9 HB2 HIS 69 - H TYR 59 far 0 99 0 - 7.9-9.7 HB3 ASP 44 - H TYR 59 far 0 98 0 - 9.4-13.2 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 2 assignments used, quality = 0.99: * HG3 ARG 58 + H TYR 59 OK 98 100 100 99 3.5-4.2 1920=50, 3.8/811=50, 1.8/817=47, 3.0/816=46...(11) HB3 ARG 58 + H TYR 59 OK 61 61 100 99 2.4-3.8 3.0/811=63, 1.8/816=58, 4.4=53, 3.0/817=40...(12) Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.94, 8.33, 120.36 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: * HD2 ARG 58 + H TYR 59 OK 92 93 100 99 1.7-1.8 1773/812=50, 88/100=46, 3.5/816=43, 3.0/817=42...(11) HB2 TYR 59 + H TYR 59 OK 81 81 100 100 3.3-3.7 2291=84, 1.8/812=76, 2.5/100=57, 6.1/811=22...(13) HB2 CYS 53 - H TYR 59 far 0 98 0 - 5.1-7.5 HB3 HIS 69 - H TYR 59 far 0 81 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (7.05, 8.33, 120.36 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.86: * QD TYR 59 + H TYR 59 OK 86 87 100 99 2.1-3.3 100=69, 2.5/812=65, 2.5/2291=57, 2.2/820=25...(12) QD PHE 60 - H TYR 59 poor 18 64 33 86 3.8-5.3 2.2/820=23, 115/4.5=22, 111/4.4=20, 6.6=17...(13) Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (0.96, 8.33, 120.36 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.99: * HB2 ARG 58 + H TYR 59 OK 99 99 100 100 2.5-4.2 4.4=80, 3.0/811=78, 1.8/1525=70, 3.0/817=53...(12) HG LEU 66 - H TYR 59 far 0 72 0 - 6.9-8.9 QD1 ILE 61 - H TYR 59 far 0 81 0 - 7.7-9.9 QD1 LEU 50 - H TYR 59 far 0 69 0 - 9.0-10.7 QD1 LEU 54 - H TYR 59 far 0 77 0 - 9.6-11.4 Violated in 3 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 1.9-3.9 2362=84, 1.8/1920=77, 3.8/811=75, 3.0/816=72...(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 2 assignments used, quality = 0.94: QE TYR 59 + H TYR 59 OK 78 85 93 99 4.4-5.4 2.2/100=83, 4.4/812=57, 4.4/2291=53, 6.4=33...(8) QE PHE 60 + H TYR 59 OK 74 87 93 92 4.2-5.8 277/4.4=51, 156/4.4=40, ~104=21, 151/7.3=21...(10) Violated in 6 structures by 0.02 A. Peak 821 from n15no.peaks (2.70, 8.33, 120.36 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 51 + H TYR 59 far 0 99 0 - 7.6-9.7 Violated in 20 structures by 4.36 A. Peak 823 from n15no.peaks (4.27, 8.33, 120.36 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 43 + H TYR 59 far 0 100 0 - 8.6-15.6 HA HIS 69 + H TYR 59 far 0 79 0 - 9.9-11.9 Violated in 20 structures by 6.62 A. Peak 824 from n15no.peaks (1.91, 8.29, 119.41 ppm; 2.95 A): 2 out of 8 assignments used, quality = 0.91: * HB3 LYS 77 + H LYS 77 OK 85 97 100 87 2.1-3.6 2263=41, 3.0/830=32, 3.0/1932=25, 4.2/1557=16...(12) HB3 LYS 76 + H LYS 77 OK 42 96 53 83 2.8-4.2 2263=36, 3.7/827=29, 3.0/828=22, 3.0/1926=16...(11) HB2 LYS 80 - H LYS 77 far 0 94 0 - 4.2-6.1 HB3 LYS 73 - H LYS 77 far 0 96 0 - 4.5-6.5 HB3 HIS 75 - H LYS 77 far 0 83 0 - 4.6-5.8 HB2 ARG 78 - H LYS 77 far 0 87 0 - 4.8-5.2 HB3 LYS 80 - H LYS 77 far 0 94 0 - 4.9-7.6 HB3 LYS 67 - H LYS 77 far 0 92 0 - 7.6-14.5 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 3 assignments used, quality = 0.93: * HA LYS 77 + H LYS 77 OK 90 90 100 100 2.8-2.8 3.0=100 HA LYS 73 + H LYS 77 OK 36 91 53 76 4.0-5.3 1537/827=37, 2187/1932=28, 5.4/833=23, 2702/830=10...(8) HB3 SER 83 - H LYS 77 far 0 53 0 - 8.7-12.0 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 3 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, 4.2/824=30, 5.0/830=28...(16) H HIS 75 + H LYS 77 OK 75 91 98 85 3.7-4.2 1280/827=40, 3.6/833=40, 528/1923=15, 4.0/835=14...(11) HE21 GLN 81 - H LYS 77 far 0 96 0 - 6.7-11.4 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 2.4-2.6 1302=94, 2312/3.0=44, 612/5.3=26, 1922/1923=24...(18) 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 6 assignments used, quality = 0.96: * HG3 LYS 76 + H LYS 77 OK 93 94 100 99 2.5-4.3 169/3.6=56, 1923=52, 1922/827=44, 3.9/2261=43...(16) HD3 LYS 76 + H LYS 77 OK 35 81 45 97 3.6-5.8 3.0/2261=53, 3.0/1923=43, 3.0/1926=38, 3.8/2263=27...(13) HG3 LYS 73 - H LYS 77 far 0 98 0 - 5.8-7.3 HD3 LYS 67 - H LYS 77 far 0 61 0 - 5.9-13.0 HG2 ARG 71 - H LYS 77 far 0 78 0 - 7.5-13.2 HB2 LEU 54 - H LYS 77 far 0 98 0 - 8.8-17.4 Violated in 1 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 1 assignment used, quality = 0.97: * HG3 LYS 77 + H LYS 77 OK 97 97 100 100 2.7-3.6 1930=69, 2692/3.0=61, 1.8/1932=60, 3.0/824=52...(14) Violated in 4 structures by 0.01 A. Peak 831 from n15no.peaks (3.70, 8.29, 119.41 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.61: * HA LYS 76 + H LYS 77 OK 61 61 100 100 3.4-3.5 3.6=100 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 4 assignments used, quality = 0.95: * HG2 LYS 77 + H LYS 77 OK 93 93 100 100 1.8-3.5 1.8/830=82, 1932=80, 3.0/824=56, 2262/2261=45...(16) HG2 ARG 78 + H LYS 77 OK 21 97 23 95 4.2-6.0 1.8/836=78, 1458/5.7=33, 2200/4.7=30, 7.6=17...(10) HB2 LEU 79 - H LYS 77 far 0 90 0 - 5.4-7.3 QB ALA 55 - H LYS 77 far 0 96 0 - 6.9-12.7 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 2 assignments used, quality = 0.70: * HA ASP 74 + H LYS 77 OK 70 97 100 72 3.0-3.3 2685/2684=29, 3.6/826=27, 6.4/827=25, 6.1/835=11...(6) HA SER 83 - H LYS 77 far 0 92 0 - 9.4-12.7 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 0 assignments used, quality = 0.00: Peak 835 from n15no.peaks (2.99, 8.29, 119.41 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.91: HE3 LYS 76 + H LYS 77 OK 77 77 100 100 2.1-4.3 2261=75, 203/3.0=66, 3.9/1923=47, 2262/1932=45...(10) HB2 HIS 75 + H LYS 77 OK 60 80 80 94 4.6-5.8 2028/827=60, 6.1/833=35, 4.0/826=29, 2645/3.6=26...(10) HE3 LYS 67 - H LYS 77 far 2 95 3 - 5.2-15.3 HE3 LYS 80 - H LYS 77 far 0 97 0 - 6.5-8.9 HG SER 63 - H LYS 77 far 0 80 0 - 9.4-18.4 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 2 assignments used, quality = 0.81: HG3 ARG 78 + H LYS 77 OK 81 96 100 85 4.0-4.3 767/4.7=47, 7.6=16, 2523/5.7=15, 2570/7.0=14...(11) HB2 GLU 85 - H LYS 77 far 0 91 0 - 9.4-17.5 Violated in 17 structures by 0.10 A. Peak 837 from n15no.peaks (7.51, 8.30, 118.57 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 45 + H ASP 44 OK 99 100 100 99 1.8-3.6 781=96, 2616/3.6=33, 784/4.0=32, 2153/4.0=29...(14) Violated in 1 structures by 0.01 A. Peak 838 from n15no.peaks (2.54, 8.30, 118.57 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.93: * HB3 ASP 44 + H ASP 44 OK 93 98 100 95 2.2-3.6 4.0=69, 1.8/840=60, 4.6/837=34, 7.3/843=11...(9) HB3 TYR 59 - H ASP 44 far 0 78 0 - 7.2-11.6 Violated in 2 structures by 0.01 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 2.7-2.9 3.0=100 HA GLU 85 - H ASP 244 far 0 62 0 - 6.7-85.9 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 1 assignment 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...(8) Violated in 0 structures by 0.00 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 4 assignments used, quality = 0.99: * HD2 PRO 43 + H ASP 44 OK 99 100 100 99 2.6-4.0 2.3/843=71, 1.8/846=63, 1307/3.6=49, 5.6=42...(11) HD3 PRO 37 - H ASP 44 far 6 85 8 - 4.8-18.8 HA3 GLY 48 - H ASP 44 far 2 93 3 - 4.3-10.4 HD2 PRO 37 - H ASP 44 far 0 85 0 - 5.8-18.0 Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (1.95, 8.30, 118.57 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: * HG2 PRO 43 + H ASP 44 OK 98 100 100 98 2.0-4.3 2.3/842=68, 2.3/846=57, 5.0=56, 1.8/1531=33...(7) HG3 PRO 46 - H ASP 44 far 0 31 0 - 6.8-9.4 Violated in 4 structures by 0.05 A. Peak 844 from n15no.peaks (1.28, 8.30, 118.57 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.49: HG LEU 45 + H ASP 44 OK 49 62 100 78 2.7-4.7 5.3/837=46, 1701/7.8=19, 8.0=17, 8.1/838=17...(6) HG2 ARG 52 - H ASP 44 far 0 87 0 - 7.5-15.1 Violated in 6 structures by 0.06 A. Peak 845 from n15no.peaks (4.28, 8.30, 118.57 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.92: * HA PRO 43 + H ASP 44 OK 92 92 100 100 2.8-3.6 3.6=100 HA ALA 39 - H ASP 44 far 0 78 0 - 7.6-14.0 HA GLU 40 - H ASP 44 far 0 96 0 - 8.4-11.1 HA LEU 82 - H ASP 244 far 0 99 0 - 9.2-86.5 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 2 assignments used, quality = 0.98: * HD3 PRO 43 + H ASP 44 OK 98 98 100 100 3.8-4.6 1.8/842=90, 2.3/843=84, 406/3.6=83, 5.6=60...(11) HA3 GLY 49 - H ASP 44 far 4 85 5 - 4.9-9.5 Violated in 0 structures by 0.00 A. Peak 847 from n15no.peaks (3.79, 8.14, 116.17 ppm; 3.46 A): 2 out of 5 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=49, 4.1/857=28...(16) * 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 - 5.6-6.3 HB3 SER 63 - H THR 68 far 0 87 0 - 6.2-8.2 HA PHE 70 - H THR 68 far 0 89 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 848 from n15no.peaks (1.88, 8.14, 116.17 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.83: * HB3 LYS 67 + H THR 68 OK 83 85 100 98 2.5-4.1 4.6=52, 3.9/571=46, 2.9/857=41, 492/485=39...(13) HB3 HIS 75 - H THR 68 far 2 91 3 - 4.3-10.8 HB3 LEU 66 - H THR 68 far 2 77 3 - 4.6-5.8 HB3 ARG 71 - H THR 68 far 0 73 0 - 5.6-9.3 HB3 LYS 76 - H THR 68 far 0 77 0 - 5.7-15.1 HB2 ARG 78 - H THR 68 far 0 89 0 - 5.8-16.3 HB3 ARG 94 - H THR 68 far 0 79 0 - 9.3-50.5 HB3 LYS 77 - H THR 68 far 0 60 0 - 10.0-18.0 HB3 LYS 73 - H THR 68 far 0 53 0 - 10.0-14.8 Violated in 5 structures by 0.06 A. Peak 849 from n15no.peaks (4.14, 8.14, 116.17 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.91: * HB THR 68 + H THR 68 OK 91 91 100 100 2.4-2.5 2172=96, 2.1/850=59, 486/485=45, ~19=29...(12) HB THR 64 - H THR 68 far 0 91 0 - 5.7-6.3 HA HIS 75 - H THR 68 far 0 55 0 - 5.8-12.6 HA ARG 78 - H THR 68 far 0 84 0 - 8.6-18.7 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 1 assignment used, quality = 0.92: * QG2 THR 68 + H THR 68 OK 92 92 100 100 3.7-3.8 4.0=84, 2.1/849=76, 857/3.0=68, 489/485=48...(12) Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (7.59, 8.14, 116.17 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.92: * H HIS 69 + H THR 68 OK 92 92 100 100 2.4-2.7 1228=97, 486/849=52, 489/850=44, 492/848=39...(15) QE PHE 70 - H THR 68 far 0 67 0 - 5.3-7.0 H LYS 80 - H THR 68 far 0 85 0 - 9.8-17.9 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 1 assignment used, quality = 0.29: HA ASN 65 + H THR 68 OK 29 78 100 37 3.4-3.9 6.9/571=20, 8.9/848=9, 7.9/847=7, 1542/6.3=7 Violated in 0 structures by 0.00 A. Peak 854 from n15no.peaks (7.98, 8.14, 116.17 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.92: * H LYS 67 + H THR 68 OK 92 92 100 100 2.6-2.8 571=100, 3.9/848=51, 565/857=43, 3.0/847=37...(16) 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 2 assignments used, quality = 0.67: H PHE 70 + H THR 68 OK 67 75 100 89 3.9-4.2 487/485=53, 4.5/856=37, 7.2/850=19, 246/7.1=19...(8) H THR 64 - H THR 68 far 0 84 0 - 5.6-6.5 Violated in 6 structures by 0.01 A. Peak 856 from n15no.peaks (2.94, 8.14, 116.17 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.86: HB3 HIS 69 + H THR 68 OK 86 86 100 100 4.4-4.8 482/485=79, 4.5/855=56, 1892/3.0=55, 2414/2172=54...(12) HB2 HIS 75 - H THR 68 far 2 62 3 - 5.4-10.2 HG SER 63 - H THR 68 far 0 62 0 - 6.1-8.2 HB2 CYS 53 - H THR 68 far 0 77 0 - 7.2-10.0 HB3 ASP 62 - H THR 68 far 0 84 0 - 7.3-8.8 HE3 LYS 76 - H THR 68 far 0 65 0 - 8.0-14.7 Violated in 9 structures by 0.01 A. Peak 857 from n15no.peaks (1.63, 8.14, 116.17 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.92: * HG2 LYS 67 + H THR 68 OK 92 92 100 100 3.6-4.6 2.9/848=82, 565/571=73, 1235/3.6=67, 5.5=59...(10) HD2 LYS 76 - H THR 68 far 0 91 0 - 6.3-14.7 HB3 LEU 79 - H THR 68 far 0 48 0 - 8.9-17.7 Violated in 0 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 2 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 far 15 86 18 - 3.8-6.8 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (8.12, 7.90, 106.85 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.77: * H GLY 48 + H GLY 49 OK 77 99 100 78 1.8-3.9 689=59, 694/3.0=23, 691/7.5=12, 7.6/598=10 H ASP 42 - H GLY 49 far 15 99 15 - 3.4-9.0 H PHE 41 - H GLY 49 far 2 79 3 - 4.5-10.2 Violated in 4 structures by 0.04 A. Peak 863 from n15no.peaks (7.28, 7.90, 106.85 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.95: * H LEU 50 + H GLY 49 OK 95 98 100 97 1.8-2.9 598=81, 4.5/1686=35, 2103/872=34, 2659/3.5=20...(9) QE PHE 41 - H GLY 49 poor 11 90 28 46 2.9-8.2 279/1686=26, 2659/3.5=14, ~120=6, 2081/3.0=5 HZ PHE 41 - H GLY 49 far 0 94 0 - 4.7-10.5 H ARG 58 - H GLY 49 far 0 74 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 864 from n15no.peaks (3.81, 7.90, 106.85 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.92: * HA3 GLY 48 + H GLY 49 OK 92 92 100 100 2.1-3.6 3.5=100 HD2 PRO 43 - H GLY 49 far 1 58 3 - 3.1-10.0 HA SER 63 - H GLY 49 far 0 97 0 - 8.5-12.0 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 2 assignments used, quality = 0.88: * HB3 LEU 45 + H GLY 49 OK 88 90 98 100 2.2-4.5 1.8/867=69, 2097/3.0=63, 2096/3.0=62, 3.1/868=53...(11) HG2 ARG 52 - H GLY 49 far 0 99 0 - 6.5-9.8 Violated in 4 structures by 0.07 A. Peak 866 from n15no.peaks (3.53, 7.90, 106.85 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.69: * HA2 GLY 48 + H GLY 49 OK 69 69 100 100 2.1-3.6 3.5=100 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 2 assignments used, quality = 0.99: * HB2 LEU 45 + H GLY 49 OK 99 99 100 100 2.1-4.8 1.8/865=86, 3.1/868=61, 1693/3.0=52, ~2097=50...(13) QD2 LEU 54 - H GLY 49 far 2 99 3 - 5.4-11.7 Violated in 2 structures by 0.01 A. Peak 868 from n15no.peaks (0.62, 7.90, 106.85 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.74: * QD2 LEU 45 + H GLY 49 OK 74 74 100 100 1.8-4.4 3.1/865=72, 3.1/867=67, 2000/3.0=54, 1998/3.0=52...(12) Violated in 2 structures by 0.06 A. Peak 871 from n15no.peaks (4.41, 7.90, 106.85 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: ! HA PRO 46 - H GLY 49 poor 19 81 28 87 4.1-8.2 696/862=41, 6.1/865=37, 6.1/867=35, 6.4/868=32 HA PRO 37 - H GLY 49 far 0 90 0 - 6.3-16.3 Violated in 20 structures by 1.52 A. Peak 872 from n15no.peaks (1.60, 7.90, 106.85 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.83: HG LEU 50 + H GLY 49 OK 83 87 100 95 3.3-5.0 2.1/1686=81, 2103/4.6=54, 8.2=18, 434/7.6=11...(7) HB2 ARG 52 - H GLY 49 poor 20 98 20 - 4.7-7.7 HB2 PRO 46 - H GLY 49 far 6 61 10 - 3.9-8.3 Violated in 14 structures by 0.15 A. Peak 873 from n15no.peaks (6.71, 7.90, 106.85 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.58: * QE TYR 59 + H GLY 49 OK 58 90 65 100 3.2-6.0 219/3.0=75, 220/3.0=73, ~86=53, ~85=49...(7) QE PHE 60 - H GLY 49 far 0 81 0 - 8.4-10.8 Violated in 8 structures by 0.35 A. Peak 875 from n15no.peaks (2.92, 7.38, 114.96 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: * HB3 ASP 62 + H ASP 62 OK 96 98 100 99 2.7-3.3 3.8=90, 679/4.6=38, 1581/884=28, 466/4.6=28...(12) HD2 ARG 58 - H ASP 62 far 0 73 0 - 8.6-10.7 HB2 CYS 53 - H ASP 62 far 0 99 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.09, 7.38, 114.96 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 62 + H ASP 62 OK 99 99 100 100 2.8-2.9 2.9=100 HA2 GLY 47 - H ASP 62 far 2 98 3 - 4.7-9.2 Violated in 0 structures by 0.00 A. Peak 877 from n15no.peaks (8.80, 7.39, 114.96 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 61 + H ASP 62 OK 99 100 100 100 2.0-2.4 459=80, 1576/1574=47, 1579/885=38, 458/879=38...(15) H ASN 65 + H ASP 62 OK 59 65 100 91 3.5-4.1 422=50, 3.9/1523=44, 3.9/1792=35, 412/3.8=15...(10) H HIS 51 - H ASP 62 far 5 97 5 - 4.5-6.0 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (1.02, 7.38, 114.96 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.93: * QG2 ILE 61 + H ASP 62 OK 93 94 100 100 2.9-3.6 1574=73, 2.1/885=58, 3.2/883=45, 1568/1523=43...(18) HB2 LEU 66 - H ASP 62 far 17 99 18 - 3.8-7.0 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (3.08, 7.38, 114.96 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: * HB3 PHE 60 + H ASP 62 OK 92 92 100 100 2.4-3.8 1.8/881=69, 2270=60, 3.0/887=49, 2.5/888=46...(14) 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 2 assignments used, quality = 0.81: * HB2 ASN 65 + H ASP 62 OK 70 92 78 98 3.2-5.1 1.8/1523=86, 1792=48, 3.9/422=45, 108/888=30...(6) HB3 HIS 51 + H ASP 62 OK 37 78 85 56 3.1-6.1 4.0/1334=42, 1699/879=15, 108/888=9, 1486/4.6=3 Violated in 7 structures by 0.02 A. Peak 881 from n15no.peaks (2.57, 7.38, 114.96 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: * HB2 PHE 60 + H ASP 62 OK 97 97 100 100 2.5-3.3 1.8/879=84, 3.0/887=56, 2.5/888=54, 2276=44...(12) HB2 HIS 69 - H ASP 62 far 0 94 0 - 7.8-10.3 HB3 TYR 59 - H ASP 62 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (3.96, 7.38, 114.96 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.98: * HA ILE 61 + H ASP 62 OK 98 98 100 100 3.2-3.5 3.6=100 HA2 GLY 49 - H ASP 62 far 0 98 0 - 7.1-9.3 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 4 assignments used, quality = 0.98: * HG13 ILE 61 + H ASP 62 OK 98 98 100 100 2.3-2.8 1.8/884=73, 3.2/878=72, 3.0/885=67, 1594=64...(17) HB3 LEU 50 - H ASP 62 far 0 99 0 - 5.9-9.1 HB3 ARG 58 - H ASP 62 far 0 94 0 - 8.8-10.5 HG LEU 45 - H ASP 62 far 0 97 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.49, 7.38, 114.96 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: * HG12 ILE 61 + H ASP 62 OK 99 99 100 100 2.6-3.7 1591=85, 1.8/883=84, 3.2/878=77, 3.0/885=72...(17) HG3 LYS 67 - H ASP 62 far 0 86 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 885 from n15no.peaks (2.00, 7.38, 114.96 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.99: * HB ILE 61 + H ASP 62 OK 99 99 100 100 4.2-4.4 4.4=93, 2.1/878=83, 3.0/883=60, 3.0/884=56...(16) HG3 PRO 46 - H ASP 62 far 0 79 0 - 5.9-9.3 HB3 GLU 40 - H ASP 62 far 0 99 0 - 8.2-18.8 Violated in 7 structures by 0.01 A. Peak 887 from n15no.peaks (4.71, 7.38, 114.96 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.96: * HA PHE 60 + H ASP 62 OK 96 96 100 100 3.9-4.3 3.0/879=76, 3.0/881=71, 3.6/459=57, 2628/878=53...(12) HA TYR 59 - H ASP 62 far 0 97 0 - 6.8-7.6 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 1 assignment used, quality = 0.98: * QD PHE 60 + H ASP 62 OK 98 98 100 100 4.1-4.6 2.5/879=91, 2.5/881=86, 2558/1523=83, 3.7/887=66...(16) Violated in 0 structures by 0.00 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 3 assignments used, quality = 0.88: HA VAL 84 + H GLU 85 OK 88 95 100 93 2.1-3.3 3.6=64, 3.2/906=36, 3.0/901=35, 3.0/907=34...(7) HA GLN 89 - H GLU 85 far 0 86 0 - 7.8-14.2 HA ALA 95 - H GLU 85 far 0 80 0 - 8.9-28.9 Violated in 5 structures by 0.08 A. Peak 900 from n15no.peaks (1.90, 8.23, 124.98 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.96: * HB3 GLU 85 + H GLU 85 OK 96 98 100 98 2.1-4.0 4.0=79, 1.8/904=66, 3.0/903=50, 6.4/899=19...(7) HB3 LYS 80 - H GLU 85 far 5 92 5 - 3.3-12.1 HB2 LYS 80 - H GLU 85 far 0 92 0 - 4.7-12.2 HG3 PRO 37 - H GLU 285 far 0 92 0 - 4.7-82.2 HB3 LYS 76 - H GLU 85 far 0 98 0 - 9.9-16.0 Violated in 5 structures by 0.04 A. Peak 901 from n15no.peaks (7.75, 8.23, 124.98 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 84 + H GLU 85 OK 98 98 100 100 1.9-4.3 559=92, 3.0/899=75, 555/906=54, 3.9/907=46...(8) Violated in 14 structures by 0.14 A. Peak 902 from n15no.peaks (4.61, 8.23, 124.98 ppm; 3.80 A): 1 out of 3 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 - 6.1-8.7 HA ASP 44 - H GLU 285 far 0 69 0 - 9.2-83.5 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 4 assignments used, quality = 0.96: * HG3 GLU 85 + H GLU 85 OK 96 98 100 98 2.1-4.0 2474=69, 3.0/900=65, 3.0/904=60, 7.0/899=19...(7) HB2 PRO 37 - H GLU 285 far 0 98 0 - 4.9-83.5 HG2 GLU 93 - H GLU 85 far 0 84 0 - 7.4-26.0 HB2 PRO 43 - H GLU 285 far 0 56 0 - 9.0-83.8 Violated in 1 structures by 0.00 A. Peak 904 from n15no.peaks (2.03, 8.23, 124.98 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.96: * HB2 GLU 85 + H GLU 85 OK 96 96 100 99 2.1-3.6 4.0=99 HB3 GLU 90 - H GLU 85 far 0 95 0 - 5.6-16.0 HG2 PRO 37 - H GLU 285 far 0 97 0 - 5.8-83.3 HG3 PRO 43 - H GLU 285 far 0 96 0 - 6.7-83.9 HB3 PRO 43 - H GLU 285 far 0 98 0 - 8.6-85.2 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 2 assignments used, quality = 0.92: * QG2 VAL 84 + H GLU 85 OK 92 93 100 99 2.4-3.8 4.1=76, 3.2/899=65, 2.1/907=62, 555/901=45...(7) QD2 LEU 82 - H GLU 85 far 0 45 0 - 4.7-9.3 Violated in 7 structures by 0.01 A. Peak 907 from n15no.peaks (2.15, 8.23, 124.98 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.86: * HB VAL 84 + H GLU 85 OK 86 86 100 100 1.9-4.2 1847=88, 2.1/906=77, 3.0/899=76, 3.9/901=48...(7) Violated in 13 structures by 0.07 A. Peak 908 from n15no.peaks (3.75, 8.23, 124.98 ppm; 4.75 A): 0 out of 0 assignments used, quality = 0.00: 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 0 assignments used, quality = 0.00: Peak 919 from n15no.peaks (0.96, 8.24, 123.23 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: 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 1 assignment used, quality = 0.88: * HB3 PHE 41 + H PHE 41 OK 88 100 100 88 2.9-3.4 1617=48, 2.4/935=30, 1612/931=26, 500/4.6=21...(9) Violated in 19 structures by 0.25 A. Peak 931 from n15no.peaks (4.27, 8.10, 121.78 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.59: HA GLU 40 + H PHE 41 OK 59 64 100 92 2.1-3.3 3.6=58, 3.0/934=31, 3.0/937=30, 1612/930=26...(8) HA PRO 43 - H PHE 41 far 0 100 0 - 6.1-7.8 Violated in 5 structures by 0.05 A. Peak 932 from n15no.peaks (4.45, 8.10, 121.78 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 100 100 2.3-2.8 3.0=100 HA PRO 37 - H PHE 41 far 6 77 8 - 3.7-10.6 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 4 assignments used, quality = 0.99: * HB3 GLU 40 + H PHE 41 OK 99 100 100 100 1.9-4.3 3.0/931=78, 1.8/937=73, 4.6=66, 277/4.6=43...(8) HB3 PRO 37 - H PHE 41 far 0 96 0 - 5.0-12.0 HB ILE 61 - H PHE 41 far 0 100 0 - 7.4-16.0 HB3 GLU 90 - H PHE 41 far 0 59 0 - 8.4-54.0 Violated in 5 structures by 0.03 A. Peak 935 from n15no.peaks (7.18, 8.10, 121.78 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.79: * QD PHE 41 + H PHE 41 OK 79 79 100 100 1.9-4.5 2.4/930=94, 4.5=93, 505/4.6=42, 6.2/931=33...(11) Violated in 10 structures by 0.05 A. Peak 936 from n15no.peaks (2.23, 8.10, 121.78 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 937 from n15no.peaks (1.88, 8.10, 121.78 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.81: * HB2 GLU 40 + H PHE 41 OK 81 81 100 100 3.4-4.5 3.0/931=81, 1.8/934=79, 4.6=71, 3.0/1860=46...(8) Violated in 10 structures by 0.07 A. Peak 938 from n15no.peaks (1.41, 8.10, 121.78 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.73: QB ALA 39 + H PHE 41 OK 73 97 78 97 2.1-5.4 5.0/931=53, 273/4.6=48, 6.2=36, 5.8/934=35...(9) HB3 ARG 52 - H PHE 41 far 0 75 0 - 9.4-16.7 Violated in 13 structures by 0.58 A. Peak 939 from n15no.peaks (2.02, 8.20, 121.18 ppm; 3.19 A): 2 out of 3 assignments used, quality = 0.90: * HB3 GLU 91 + H GLU 91 OK 71 86 100 82 2.6-4.1 3.8=59, 2523/3.0=31, 51/4.6=27, 8.8/2421=9 HB3 GLU 90 + H GLU 91 OK 65 93 100 69 3.3-3.4 202/207=37, 4.5=35, 2504/2421=26 HB2 GLU 85 - H GLU 91 far 0 92 0 - 7.8-16.5 Violated in 6 structures by 0.01 A. Peak 940 from n15no.peaks (4.17, 8.20, 121.18 ppm; 3.32 A): 1 out of 3 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 0 94 0 - 5.0-9.2 HA GLN 81 - H GLU 91 far 0 71 0 - 8.6-23.9 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 2 assignments used, quality = 0.00: HG2 GLU 93 + H GLU 91 far 6 86 8 - 3.8-11.8 HG3 GLU 85 + H GLU 91 far 0 51 0 - 6.9-17.7 Violated in 20 structures by 4.31 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 2 assignments used, quality = 0.00: QD2 LEU 82 + H GLU 91 far 0 46 0 - 5.8-21.1 QG2 VAL 84 + H GLU 91 far 0 85 0 - 7.6-16.8 Violated in 20 structures by 7.54 A. Peak 944 from n15no.peaks (4.39, 8.20, 121.18 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.94: * HA GLU 90 + H GLU 91 OK 94 94 100 100 3.3-3.5 3.6=100 HA PRO 86 - H GLU 91 far 0 82 0 - 7.6-13.5 HA SER 83 - H GLU 91 far 0 79 0 - 9.4-21.3 HA ASP 74 - H GLU 91 far 0 91 0 - 9.5-31.4 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 2 assignments used, quality = 0.65: * HA TYR 87 + H SER 88 OK 65 70 100 93 2.3-2.8 3.6=75, 3.0/1810=49, 3.7/75=30, 6.6/953=12 HA GLU 85 - H SER 88 far 0 86 0 - 7.1-9.5 Violated in 1 structures by 0.01 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 1 assignment 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) Violated in 2 structures by 0.00 A. Peak 954 from n15no.peaks (3.98, 8.16, 117.93 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: HA3 GLY 97 + H SER 88 far 0 62 0 - 6.0-30.3 HB3 SER 83 + H SER 88 far 0 96 0 - 8.7-16.0 Violated in 20 structures by 8.76 A. Peak 955 from n15no.peaks (4.46, 8.16, 117.93 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.89: * HA SER 88 + H SER 88 OK 89 89 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 0.90: * HB3 TYR 87 + H SER 88 OK 90 90 100 100 2.4-3.6 1810=94, 3.0/951=68, 2.5/75=56, 250/4.6=43...(7) HB3 PHE 41 - H SER 88 far 0 96 0 - 9.9-47.5 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 1 assignment used, quality = 0.75: * H GLN 89 + H SER 88 OK 75 76 100 99 2.0-4.3 4.6=82, 62/3.0=65, 4.5/953=51, 6.9/951=25...(9) Violated in 4 structures by 0.01 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 2 assignments used, quality = 0.00: QG2 VAL 84 + H ALA 92 far 0 23 0 - 9.1-17.0 QG2 VAL 84 + H ALA 95 far 0 38 0 - 10.0-21.5 Violated in 20 structures by 8.81 A. Peak 969 from n15no.peaks (2.19, 8.16, 123.49 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HB3 MET 98 + H ALA 95 far 0 36 0 - 7.4-13.0 HB3 MET 98 + H ALA 92 far 0 22 0 - 8.7-20.7 HB VAL 84 + H ALA 92 far 0 26 0 - 9.3-22.3 HB3 MET 98 + H ALA 295 far 0 36 0 - 9.8-89.7 Violated in 20 structures by 5.12 A. Peak 970 from n15no.peaks (4.33, 8.16, 123.49 ppm; 3.88 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 96 + H ALA 95 far 3 33 10 - 4.7-5.8 Violated in 20 structures by 1.55 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): 1 out of 1 assignment used, quality = 0.94: * QD PHE 60 + H ILE 61 OK 94 94 100 100 3.2-4.1 4.7=83, 2.5/458=76, 2.5/461=72, 315/465=52...(14) Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (1.46, 8.14, 116.17 ppm; 5.48 A): 1 out of 5 assignments used, quality = 0.88: * HG3 LYS 67 + H THR 68 OK 88 88 100 100 1.9-5.3 5.5=97, 1.8/857=96, 2.9/848=96, 162/3.6=90...(10) HB2 LEU 79 - H THR 68 far 0 79 0 - 7.2-17.0 HG12 ILE 61 - H THR 68 far 0 60 0 - 8.6-11.0 QB ALA 92 - H THR 68 far 0 92 0 - 9.0-37.9 HD2 LYS 80 - H THR 68 far 0 82 0 - 9.9-20.3 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 3 assignments used, quality = 0.97: * HD21 ASN 65 + H ASN 65 OK 97 99 100 98 2.3-3.8 1.7/417=69, 3.5/416=50, 1045/414=40, 3.5/412=34...(11) H ARG 52 - H ASN 65 far 0 98 0 - 8.2-10.6 H CYS 53 - H ASN 65 far 0 68 0 - 8.6-10.2 Violated in 5 structures by 0.02 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 2 assignments used, quality = 0.97: * H ARG 52 + H HIS 51 OK 97 99 100 98 3.1-4.4 4.7=65, 744/4.0=45, 4.3/430=43, 6.4/283=23...(13) HD21 ASN 65 - H HIS 51 far 0 87 0 - 7.8-10.7 Violated in 12 structures by 0.11 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 3 assignments used, quality = 0.91: * HD21 ASN 65 + HD22 ASN 65 OK 91 91 100 100 1.7-1.7 1.7=100 H ARG 52 - HD22 ASN 65 far 0 68 0 - 8.1-13.1 H CYS 53 - HD22 ASN 65 far 0 98 0 - 8.2-12.7 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 1 assignment used, quality = 0.82: * HD22 ASN 65 + HD21 ASN 65 OK 82 82 100 100 1.7-1.7 1.7=100 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 2 assignments used, quality = 0.00: HA ALA 39 + HD21 ASN 65 far 0 98 0 - 8.0-25.3 HA GLU 40 + HD21 ASN 65 far 0 89 0 - 9.2-22.1 Violated in 20 structures by 12.53 A. Peak 1045 from n15no.peaks (4.14, 8.69, 115.98 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.96: * HB THR 64 + HD21 ASN 65 OK 96 97 100 99 2.6-4.2 1054/1.7=76, 414/1012=72, 2.1/1049=64, ~1058=50...(7) HB THR 68 - HD21 ASN 65 far 0 97 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (2.90, 8.69, 115.98 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.86: * HB3 ASN 65 + HD21 ASN 65 OK 86 86 100 100 2.1-4.0 3.5=100 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 2 assignments used, quality = 0.93: * HB2 ASN 65 + HD21 ASN 65 OK 93 93 100 100 2.2-4.0 3.5=100 HB3 HIS 51 - HD21 ASN 65 far 0 75 0 - 6.2-10.0 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 2 assignments used, quality = 0.68: * HG13 ILE 61 + HD21 ASN 65 OK 68 68 100 100 1.9-3.2 2.1/1051=86, 1.8/1592=69, 1057/1.7=69, 3.2/1050=67...(14) HB3 LEU 50 - HD21 ASN 65 far 0 89 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.18, 8.69, 115.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 64 + HD21 ASN 65 OK 98 98 100 100 3.3-4.9 2.1/1045=85, 1058/1.7=82, 421/1012=75, ~1054=63...(6) Violated in 2 structures by 0.00 A. Peak 1050 from n15no.peaks (1.01, 8.69, 115.98 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.73: * QG2 ILE 61 + HD21 ASN 65 OK 73 73 100 100 2.7-4.5 1059/1.7=77, 3.1/1051=68, 1575=64, 3.2/1048=58...(15) HB2 LEU 66 - HD21 ASN 65 far 0 89 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (0.93, 8.69, 115.98 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: * QD1 ILE 61 + HD21 ASN 65 OK 97 97 100 100 2.0-3.2 2164=83, 2158/1.7=77, 2.1/1048=59, 196/1575=56...(14) HG LEU 66 - HD21 ASN 65 far 0 99 0 - 7.1-10.1 QD1 LEU 50 - HD21 ASN 65 far 0 99 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (4.14, 7.14, 115.98 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.93: * HB THR 64 + HD22 ASN 65 OK 93 93 100 100 3.5-4.7 1045/1.7=81, 414/417=70, 2.1/1058=70, ~1049=50...(7) HB THR 68 - HD22 ASN 65 far 0 93 0 - 5.6-7.4 HA LEU 50 - HD22 ASN 65 far 0 95 0 - 9.7-14.6 Violated in 1 structures by 0.00 A. Peak 1055 from n15no.peaks (2.91, 7.14, 115.98 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.80: * HB3 ASN 65 + HD22 ASN 65 OK 58 58 100 100 2.1-3.5 3.5=100 HB3 ASP 62 + HD22 ASN 65 OK 52 71 85 87 1.9-5.5 2159/2158=38, 2040/1054=34, 1581/1585=29, 6.7/1573=22...(8) HB2 CYS 53 - HD22 ASN 65 far 0 80 0 - 8.3-13.5 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 2 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 3 66 5 - 5.0-9.5 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 3 assignments used, quality = 0.92: * HG13 ILE 61 + HD22 ASN 65 OK 92 92 100 100 2.0-4.2 2.1/2158=90, 1.8/1061=84, 3.2/1573=76, 1048/1.7=76...(14) HB3 LEU 50 - HD22 ASN 65 far 0 99 0 - 8.4-14.3 HB3 ARG 58 - HD22 ASN 65 far 0 82 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 1058 from n15no.peaks (1.19, 7.14, 115.98 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 64 + HD22 ASN 65 OK 92 92 100 100 3.8-4.9 2.1/1054=80, 1049/1.7=75, 421/417=65, ~1045=61...(7) QG2 THR 68 - HD22 ASN 65 far 3 63 5 - 5.5-7.6 Violated in 8 structures by 0.01 A. Peak 1059 from n15no.peaks (1.01, 7.14, 115.98 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.76: QG2 ILE 61 + HD22 ASN 65 OK 76 76 100 100 2.7-4.9 1050/1.7=81, 3.1/2158=70, 1573=70, 3.2/1061=60...(15) HB2 LEU 66 - HD22 ASN 65 far 2 91 3 - 5.4-9.3 Violated in 1 structures by 0.01 A. Peak 1060 from n15no.peaks (0.93, 7.14, 115.98 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.99: * QD1 ILE 61 + HD22 ASN 65 OK 99 99 100 100 2.1-3.9 2158=100, 1051/1.7=80, 196/1573=69, 2.1/1061=62...(14) HG LEU 66 - HD22 ASN 65 far 0 99 0 - 5.5-10.2 QD1 LEU 50 - HD22 ASN 65 far 0 99 0 - 7.0-12.2 HB2 ARG 58 - HD22 ASN 65 far 0 60 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1061 from n15no.peaks (1.46, 7.14, 115.98 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.69: * HG12 ILE 61 + HD22 ASN 65 OK 69 71 98 100 2.1-5.6 2.1/2158=87, 1.8/1057=75, 3.2/1573=72, ~1051=64...(15) HG3 LYS 67 - HD22 ASN 65 far 0 97 0 - 7.1-11.2 HB3 ARG 52 - HD22 ASN 65 far 0 63 0 - 8.8-14.1 QB ALA 92 - HD22 ASN 65 far 0 98 0 - 9.4-41.8 Violated in 4 structures by 0.10 A. Peak 1066 from n15no.peaks (7.20, 7.83, 117.19 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.97: * H ARG 71 + H SER 72 OK 97 100 100 97 2.7-3.7 636=77, 3.0/621=33, 3.8/630=29, 3.6/627=24...(12) Violated in 9 structures by 0.12 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 1 assignment used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.4-2.7 851=75, 849/486=46, 850/489=39, 848/492=34...(15) 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 4 assignments used, quality = 1.00: * H LEU 79 + H ARG 78 OK 100 100 100 100 2.5-2.7 1558=100, 1519/3.9=44, 582/767=38, 5.2/2200=19...(17) H SER 72 - H ARG 78 far 0 98 0 - 7.0-10.2 H SER 83 - H ARG 78 far 0 93 0 - 7.6-9.0 H ALA 39 - H LEU 45 far 0 30 0 - 8.4-14.1 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 1 assignment used, quality = 0.93: * H LYS 76 + H HIS 75 OK 93 98 100 95 2.5-2.9 614=55, 2028/517=37, 2388/519=37, 1922/528=20...(13) 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 1 assignment 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, 4.2/540=23, 4.2/540=22...(18) Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (7.84, 7.59, 119.00 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 79 + H LYS 80 OK 99 99 100 100 2.4-2.9 577=100, 579/544=45, 1919/550=33, 588/4.2=32...(18) H SER 83 - H LYS 80 far 2 92 3 - 4.4-5.2 H SER 72 - H LYS 80 far 0 97 0 - 8.5-13.0 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 1 assignment used, quality = 0.00: H GLU 85 + H LEU 79 far 0 100 0 - 8.6-13.6 Violated in 20 structures by 7.26 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 2 assignments used, quality = 1.00: * H LYS 77 + H LYS 76 OK 100 100 100 100 2.4-2.6 827=98, 3.0/2312=45, 5.3/612=27, 1923/1922=27...(18) HE1 HIS 75 - H LYS 76 far 0 99 0 - 4.7-7.0 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 1 assignment used, quality = 0.97: * H ALA 57 + H ARG 58 OK 97 99 100 98 2.3-3.1 470=84, 2.9/653=57, 4.4/656=32, 4.4/2342=20...(11) Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.95: H SER 63 + H ASP 62 OK 95 96 100 100 4.3-4.4 4.6=88, 680/2.9=70, 679/3.8=60, 7.1/878=23...(11) H TYR 59 - H ASP 62 far 0 99 0 - 8.5-9.0 Violated in 4 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 1 assignment used, quality = 0.44: HD2 HIS 51 + H ASP 62 OK 44 69 80 78 3.9-6.9 190/2.9=73, 4.0/880=20 Violated in 9 structures by 0.89 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 2 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 - 6.9-10.1 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 2 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 0 66 0 - 4.2-24.4 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 2 assignments used, quality = 0.96: * HG3 GLN 81 + HE21 GLN 81 OK 96 96 100 100 2.1-3.5 3.4=100 HB3 ASP 44 - HE21 GLN 281 far 0 98 0 - 9.6-85.8 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 3 assignments used, quality = 0.98: * HG2 GLN 81 + HE21 GLN 81 OK 98 98 100 100 2.1-3.6 3.4=100 HG3 GLN 89 - HE21 GLN 81 far 0 98 0 - 6.2-23.1 HG2 GLN 89 - HE21 GLN 81 far 0 98 0 - 7.4-24.5 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): 1 out of 6 assignments used, quality = 0.93: HB3 HIS 69 + H ARG 71 OK 93 100 95 98 4.8-5.4 4.5/1567=56, 1943/645=54, 1.8/1947=37, 1892/2478=37...(9) HB2 HIS 75 - H ARG 71 poor 20 88 23 - 1.9-6.3 HE3 LYS 67 - H ARG 71 far 0 62 0 - 5.6-10.0 HB2 CYS 53 - H ARG 71 far 0 73 0 - 7.9-10.4 HE3 LYS 76 - H ARG 71 far 0 90 0 - 8.1-11.0 HG SER 63 - H ARG 71 far 0 88 0 - 9.6-12.9 Violated in 20 structures by 0.65 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 3 assignments used, quality = 0.96: * HA LEU 79 + H LEU 82 OK 96 97 100 100 3.2-4.0 2519=89, 2174/532=68, 2175/535=66, 1679/3.9=56...(9) HD3 PRO 37 - H LEU 282 far 0 99 0 - 9.4-87.6 HD2 PRO 37 - H LEU 282 far 0 99 0 - 9.9-88.1 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 4 assignments used, quality = 0.81: HA LYS 80 + H VAL 84 OK 61 97 90 70 2.1-6.5 5.3/2424=36, 670/4.6=26, 8.9/561=17, 2528/7.2=15 HA GLN 81 + H VAL 84 OK 51 87 68 86 3.4-8.2 2424=61, 670/4.6=32, 7.6/561=25, 8.8/560=18 HA ARG 78 - H VAL 84 far 0 96 0 - 7.4-11.6 HA GLU 91 - H VAL 84 far 0 93 0 - 9.8-21.8 Violated in 4 structures by 0.11 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 0 assignments used, quality = 0.00: 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): 1 out of 3 assignments used, quality = 0.70: HB2 ASP 42 + H PHE 41 OK 70 89 80 98 3.8-6.7 497/4.6=62, 1712/3.0=55, 6.6/930=41, 6.7/935=34...(8) HB3 ASP 36 - H PHE 41 poor 20 98 35 58 3.3-9.7 1754/938=57 HB3 TYR 59 - H PHE 41 far 0 67 0 - 9.4-15.2 Violated in 13 structures by 0.57 A. Peak 1512 from n15no.peaks (1.89, 8.78, 121.20 ppm; 5.06 A): 2 out of 6 assignments used, quality = 0.90: HB3 LEU 66 + H ASN 65 OK 71 71 100 100 4.3-5.8 4.1/715=75, 1.8/425=67, 4.2/572=59, 6.8/416=37...(13) HB3 LYS 67 + H ASN 65 OK 66 98 70 96 5.2-7.3 1880/3.6=78, 3.9/572=63, 7.5/715=30, 7.2/425=23 HB3 HIS 75 - H ASN 65 far 0 99 0 - 8.8-15.1 HB3 LYS 76 - H ASN 65 far 0 95 0 - 8.9-19.2 HB3 ARG 94 - H ASN 65 far 0 73 0 - 9.3-52.8 HB2 ARG 78 - H ASN 65 far 0 99 0 - 9.4-19.8 Violated in 2 structures by 0.01 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 1 assignment 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=38...(7) Violated in 2 structures by 0.00 A. Peak 1517 from n15no.peaks (2.89, 7.82, 127.51 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 101 + H VAL 102 OK 99 99 100 100 2.1-4.6 4.4=100 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 1 assignment used, quality = 0.00: QD2 LEU 54 + H LEU 66 far 0 93 0 - 9.0-11.6 Violated in 20 structures by 6.51 A. Peak 1519 from n15no.peaks (1.87, 7.84, 118.34 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.84: * HB2 ARG 78 + H LEU 79 OK 84 89 100 95 2.3-2.9 3.0/582=53, 4.6=52, 3.9/1558=46, 7.0/579=15...(9) HB3 LYS 76 - H LEU 79 far 2 68 3 - 4.6-5.7 HG3 ARG 71 - H LEU 79 far 0 60 0 - 5.5-15.1 HB3 HIS 75 - H LEU 79 far 0 92 0 - 5.9-7.4 HB3 ARG 71 - H LEU 79 far 0 97 0 - 7.1-15.0 HB3 LEU 54 - H LEU 79 far 0 90 0 - 7.3-16.6 HB3 LYS 67 - H LEU 79 far 0 81 0 - 7.6-15.9 HB3 GLU 85 - H LEU 79 far 0 60 0 - 9.6-15.3 Violated in 1 structures by 0.00 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 1 assignment used, quality = 0.98: * H LYS 73 + H ASP 74 OK 98 99 100 98 2.3-2.9 409=82, 3.7/2308=57, 408/5.2=30, 402/6.8=23...(9) 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 3 assignments used, quality = 0.94: H ILE 61 + H PHE 60 OK 82 82 100 100 4.4-4.5 4.6=84, 458/3.9=56, 461/3.9=53, 994/315=45...(12) H HIS 51 + H PHE 60 OK 65 87 93 80 3.8-5.3 439/3.9=47, 3.0/328=45, 6.3/317=24, 2272/3.9=7 H ASN 65 - H PHE 60 far 0 81 0 - 7.4-8.2 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 2 assignments used, quality = 0.88: * HB3 ASN 65 + H ASP 62 OK 88 94 98 96 2.7-3.6 1.8/1792=43, 1791=41, 1568/878=37, 3.9/422=35...(9) HA LEU 66 - H ASP 62 far 0 57 0 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 1524 from n15no.peaks (6.17, 7.90, 120.21 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.66: HD2 HIS 69 + H PHE 70 OK 66 67 100 99 3.3-4.2 4.0/246=59, 2454/3.0=56, 6.0=43, 173/243=42...(9) Violated in 1 structures by 0.01 A. Peak 1525 from n15no.peaks (0.26, 7.98, 118.48 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 66 + H LYS 67 OK 96 96 100 100 3.4-4.6 5.0=97, 2.1/1540=89, 2.1/570=86, 1163/3.6=81...(20) Violated in 0 structures by 0.00 A. Peak 1526 from n15no.peaks (1.91, 8.99, 123.20 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.99: * HB3 LYS 73 + H LYS 73 OK 99 99 100 100 2.6-3.6 3.7=100 HB3 HIS 75 - H LYS 73 far 8 82 10 - 4.6-6.9 HB3 LYS 76 - H LYS 73 far 2 97 3 - 4.5-7.5 HB3 LYS 77 - H LYS 73 far 0 99 0 - 6.1-8.4 HB3 LYS 67 - H LYS 73 far 0 92 0 - 6.2-12.5 HB2 ARG 78 - H LYS 73 far 0 86 0 - 8.9-10.8 HB2 LYS 80 - H LYS 73 far 0 97 0 - 9.2-12.3 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 4 assignments used, quality = 0.77: H ARG 58 + H TYR 59 OK 77 77 100 100 4.3-4.5 4.7=100 H LEU 50 - H TYR 59 far 0 98 0 - 7.7-10.1 QE PHE 41 - H TYR 59 far 0 89 0 - 8.1-15.0 HZ PHE 41 - H TYR 59 far 0 93 0 - 9.2-17.6 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 = 0.59: * H CYS 53 + H ARG 58 OK 59 64 100 92 2.8-4.0 757=64, 4.0/661=48, 4.0/2243=39, 758/663=32 Violated in 0 structures by 0.00 A. Peak 1529 from n15no.peaks (2.15, 8.20, 119.45 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.67: HG3 GLU 40 + H GLU 40 OK 67 67 100 99 2.0-4.2 3.0/1533=70, 3.0/277=65, 4.8=58, 3.9/271=36...(9) HB3 MET 98 - H GLU 240 far 0 96 0 - 9.5-53.8 Violated in 5 structures by 0.02 A. Peak 1530 from n15no.peaks (1.42, 8.51, 117.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 39 + H ASN 38 OK 100 100 100 100 3.3-4.4 2.9/336=87, 5.8=54, 5.8/338=44, 5.8/1787=42...(12) Violated in 0 structures by 0.00 A. Peak 1531 from n15no.peaks (2.03, 8.30, 118.57 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: HB3 PRO 43 + H ASP 44 OK 100 100 100 100 3.0-4.4 4.1=100 * HG3 PRO 43 + H ASP 44 OK 82 100 83 99 3.6-5.4 1.8/843=79, 2.3/842=71, 2.3/846=60, 5.0=59...(7) HG2 PRO 37 - H ASP 44 far 0 100 0 - 6.4-17.6 HG3 PRO 46 - H ASP 44 far 0 99 0 - 6.8-9.4 HB2 GLU 85 - H ASP 244 far 0 100 0 - 8.2-86.6 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 5 assignments used, quality = 1.00: * HB3 ARG 58 + H TYR 59 OK 99 100 100 99 2.4-3.8 3.0/811=63, 1.8/816=58, 1525=54, 3.0/817=40...(13) HG3 ARG 58 + H TYR 59 OK 60 61 100 98 3.5-4.2 3.8/811=50, 1.8/817=47, 3.0/816=46, 3.0/1525=42...(12) HG LEU 45 - H TYR 59 far 0 81 0 - 6.9-11.2 HG13 ILE 61 - H TYR 59 far 0 99 0 - 9.7-10.5 HB3 LEU 50 - H TYR 59 far 0 89 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1533 from n15no.peaks (1.90, 8.20, 119.45 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 40 + H GLU 40 OK 98 99 100 99 2.3-3.5 2350=86, 1.8/277=64, 3.0/1529=43, 3.0/271=36...(9) HG3 PRO 37 - H GLU 40 far 0 95 0 - 4.5-10.2 Violated in 6 structures by 0.03 A. Peak 1534 from n15no.peaks (7.68, 8.69, 115.98 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1536 from n15no.peaks (2.39, 8.47, 120.81 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 89 + H GLU 90 OK 94 98 100 96 1.9-4.3 3.0/1859=73, 5.2=59, 4.0/2340=42, 65/4.6=22...(6) * HG3 GLN 89 + H GLU 90 OK 92 98 98 96 2.7-5.0 3.0/1859=73, 5.2=59, 4.0/2340=42, 1844/4.6=23...(6) Violated in 2 structures by 0.00 A. Peak 1537 from n15no.peaks (4.03, 7.64, 117.40 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.96: * HA LYS 73 + H LYS 76 OK 96 100 100 96 3.1-4.2 2184=89, 2682/2680=23, 6.9/1280=20, 825/827=16...(8) HA LYS 77 - H LYS 76 far 2 100 3 - 4.9-5.2 Violated in 1 structures by 0.02 A. Peak 1538 from n15no.peaks (1.61, 9.31, 113.97 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.93: * HB2 PRO 46 + H GLY 47 OK 93 93 100 100 1.8-4.4 3.9=100 HB2 ARG 52 - H GLY 47 far 0 99 0 - 6.2-11.3 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 2.9-2.9 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 3 assignments used, quality = 0.96: * HG LEU 66 + H LYS 67 OK 96 99 98 100 3.8-4.9 1903=98, 2.1/570=68, 3.0/567=64, 719/564=57...(17) QD1 ILE 61 - H LYS 67 far 0 96 0 - 6.7-9.3 QD1 LEU 50 - H LYS 67 far 0 99 0 - 9.0-11.5 Violated in 17 structures by 0.30 A. Peak 1541 from n15no.peaks (2.80, 8.45, 122.74 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.49: * HB2 ASP 36 + H ASP 36 OK 49 50 100 97 2.1-3.5 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 - 6.5-10.1 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 2 assignments used, quality = 0.57: * HB3 ASP 36 + H ASP 36 OK 57 59 100 97 2.2-3.6 2593=87, 1.8/1541=71, 1756/4.8=15, 1756/4.8=15 HB2 ASP 42 - H ASP 36 far 0 54 0 - 5.6-13.1 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 2 assignments used, quality = 0.92: * HD22 ASN 38 + HD21 ASN 38 OK 92 92 100 100 1.7-1.7 1.7=100 HD2 HIS 51 - HD21 ASN 38 far 0 73 0 - 9.9-22.9 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 1 assignment used, quality = 0.91: * HB2 ASN 38 + HD21 ASN 38 OK 91 91 100 100 2.1-3.4 3.5=100 Violated in 1 structures by 0.00 A. Peak 1545 from n15no.peaks (2.75, 7.79, 114.11 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.66: * HB3 ASN 38 + HD21 ASN 38 OK 66 66 100 100 2.1-3.5 3.5=100 HB2 ASP 44 - HD21 ASN 38 far 0 73 0 - 6.1-21.1 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 2 assignments used, quality = 0.76: HB3 PRO 37 + HD21 ASN 38 OK 76 91 100 83 2.7-4.7 1551/1.7=52, 342/5.7=45, 7.6=25, ~1551=16 HB3 GLU 40 - HD21 ASN 38 far 0 89 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 1548 from n15no.peaks (7.81, 6.95, 114.11 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.91: * HD21 ASN 38 + HD22 ASN 38 OK 91 91 100 100 1.7-1.7 1.7=100 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 1 assignment used, quality = 0.94: * HB2 ASN 38 + HD22 ASN 38 OK 94 94 100 100 3.4-4.0 3.5=100 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 2 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 38 far 2 76 3 - 4.9-21.7 Violated in 2 structures by 0.00 A. Peak 1551 from n15no.peaks (2.00, 6.95, 114.11 ppm; 4.83 A): 2 out of 5 assignments used, quality = 0.77: HB3 PRO 37 + HD22 ASN 38 OK 68 86 88 90 3.4-5.9 1547/1.7=77, 342/5.7=40, 7.6=26 HG2 PRO 37 + HD22 ASN 38 OK 29 50 75 77 2.0-6.7 ~1547=55, 1815/3.5=38, 8.8=16 HG3 PRO 43 - HD22 ASN 38 far 4 57 8 - 4.2-17.1 HB3 GLU 40 - HD22 ASN 38 far 0 94 0 - 7.4-13.1 HB3 GLU 90 - HD22 ASN 38 far 0 60 0 - 9.0-62.1 Violated in 3 structures by 0.00 A. Peak 1552 from n15no.peaks (6.86, 7.68, 112.51 ppm; 2.55 A): 1 out of 3 assignments used, quality = 0.95: * HE22 GLN 89 + HE21 GLN 89 OK 95 95 100 100 1.7-1.7 1.7=100 HE ARG 94 - HE21 GLN 89 far 2 100 3 - 2.6-22.9 HE22 GLN 81 - HE21 GLN 89 far 0 100 0 - 3.9-24.5 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 3 assignments used, quality = 1.00: * HG3 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.5 3.5=100 HG2 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.5 3.5=100 HG2 GLN 81 - HE21 GLN 89 far 0 98 0 - 6.1-25.2 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 3 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 0 98 0 - 5.8-24.7 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 6 assignments used, quality = 1.00: HG2 LYS 80 + H LYS 80 OK 97 98 100 99 1.8-4.6 4.6=54, 3.0/2338=38, 4.8/510=37, 2.9/540=34...(14) HG3 LYS 80 + H LYS 80 OK 94 95 100 99 3.0-4.5 4.6=54, 3.0/2338=38, 4.8/510=37, 2.9/540=34...(14) * HB2 LEU 79 + H LYS 80 OK 91 91 100 100 2.5-4.2 1.8/544=73, 4.2=71, 3.0/550=50, 4.0/577=46...(13) HD2 LYS 80 + H LYS 80 OK 87 88 100 98 2.4-3.9 1.8/2338=44, ~729=36, ~2686=35, ~218=34...(15) HG2 ARG 78 - H LYS 80 far 0 61 0 - 5.7-7.3 HG3 LYS 67 - H LYS 80 far 0 95 0 - 7.9-17.3 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 3 assignments used, quality = 0.98: * H LYS 77 + H ARG 78 OK 96 100 100 96 2.5-2.8 826=51, 836/767=38, 824/4.2=28, 830/5.0=26...(16) H ASP 44 + H LEU 45 OK 51 52 100 97 1.8-3.6 837=78, 3.6/2616=35, 838/4.6=33, 4.0/2153=30...(12) HE1 HIS 75 - H ARG 78 far 0 98 0 - 6.5-8.0 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 3 assignments used, quality = 1.00: * H ARG 78 + H LEU 79 OK 100 100 100 100 2.5-2.7 1244=93, 3.9/1519=42, 767/582=36, 2200/5.2=18...(17) H HIS 75 - H LEU 79 far 0 95 0 - 5.9-7.2 HE21 GLN 81 - H LEU 79 far 0 99 0 - 6.1-9.5 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 1 assignment used, quality = 0.25: * HA2 GLY 48 + H ASP 42 OK 25 99 38 67 2.3-9.5 121/505=48, 8.5/1578=15, 8.5/507=15, 2659/6.7=9 Violated in 17 structures by 2.33 A. Peak 1561 from n15no.peaks (3.66, 8.12, 126.99 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.80: HD3 PRO 43 + H ASP 42 OK 80 80 100 100 2.2-4.5 4.8=89, 1.8/501=88, 2437/3.0=85, ~2436=64...(12) HA3 GLY 49 - H ASP 42 far 17 97 18 - 2.7-9.5 Violated in 2 structures by 0.02 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 1 assignment used, quality = 0.99: * H PHE 70 + H ARG 71 OK 99 99 100 100 2.3-2.8 239=99, 237/643=45, 243/4.3=35, 4.5/1495=30...(15) 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 4 assignments used, quality = 0.96: H HIS 69 + H PHE 70 OK 93 93 100 100 2.3-2.4 487=100, 483/246=46, 485/855=44, 482/4.5=42...(12) * QE PHE 70 + H PHE 70 OK 48 99 50 97 4.1-5.0 2.2/243=63, 4.4/237=45, ~1512=34, 134/3.0=26...(9) QE PHE 70 - H THR 64 far 0 99 0 - 7.6-9.6 H HIS 69 - H THR 64 far 0 94 0 - 7.7-8.7 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 6 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, 1721/2.9=47...(12) HB2 ARG 78 - H ALA 55 far 0 85 0 - 5.0-15.9 HB3 HIS 75 - H ALA 55 far 0 88 0 - 7.0-10.9 HB3 LYS 76 - H ALA 55 far 0 66 0 - 7.7-14.3 HB3 LEU 66 - H ALA 55 far 0 94 0 - 8.1-11.0 HB3 ARG 71 - H ALA 55 far 0 92 0 - 9.2-14.6 Violated in 0 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 2.4-4.6 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 1 assignment used, quality = 0.00: HA ALA 39 + HD22 ASN 65 far 0 98 0 - 9.1-25.7 Reference assignment not found: HA ASN 65 - HD22 ASN 65 Violated in 20 structures by 16.39 A. Peak 1574 from n15no.peaks (6.71, 8.66, 123.45 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 60 + H ARG 52 poor 19 68 28 - 3.7-6.4 * QE TYR 59 + H ARG 52 poor 18 80 23 - 4.7-7.2 Violated in 20 structures by 0.67 A. Peak 1575 from n15no.peaks (3.98, 7.28, 118.08 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.81: HA2 GLY 49 + H LEU 50 OK 81 81 100 100 2.5-3.5 3.5=100 HA ILE 61 - H LEU 50 lone 0 83 25 1 3.6-7.5 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 1 assignment used, quality = 0.50: * QD2 LEU 50 + H ASP 42 OK 50 96 53 99 3.6-9.3 2.1/1578=81, 2386=74, 2384/500=64, 2507/505=51...(6) Violated in 13 structures by 0.90 A. Peak 1578 from n15no.peaks (0.93, 8.12, 126.99 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.55: * QD1 LEU 50 + H ASP 42 OK 55 99 58 97 3.1-8.0 2.1/507=73, 125/505=58, 1610/500=51, 279/6.7=30 QD1 ILE 61 - H ASP 42 far 0 99 0 - 9.6-15.1 QD2 LEU 82 - H ASP 242 far 0 65 0 - 9.8-60.1 Violated in 16 structures by 0.80 A. Peak 1579 from n15no.peaks (0.63, 7.50, 121.51 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-4.4 2.1/785=80, 2.1/783=79, 4.6=79, 3.1/779=73...(13) Violated in 2 structures by 0.01 A. Peak 4 from c13no.peaks (2.34, 4.29, 63.79 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.39: * HB2 PRO 43 + HA PRO 43 OK 39 39 100 100 2.3-2.7 2.3=100 HB2 PRO 37 - HA PRO 43 far 5 31 18 - 3.7-16.8 HG3 GLU 85 - HA PRO 243 far 0 32 0 - 8.0-89.7 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 5 assignments used, quality = 0.98: * HA SER 83 + HB3 SER 83 OK 98 98 100 100 2.3-3.0 3.0=100 HA PRO 46 - HA ILE 61 far 2 48 5 - 4.2-9.1 HA PRO 86 - HB3 SER 83 far 0 98 0 - 4.9-11.2 HA GLU 90 - HB3 SER 83 far 0 82 0 - 6.3-22.4 HA PRO 37 - HA ILE 61 far 0 32 0 - 9.6-18.9 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 4 assignments used, quality = 0.59: * HB ILE 61 + HA ILE 61 OK 59 59 100 100 2.2-2.3 3.0=100 HG3 PRO 46 - HA ILE 61 poor 10 41 25 - 3.7-7.4 HB3 GLU 40 - HA ILE 61 far 0 59 0 - 5.3-16.7 HG3 PRO 43 - HA ILE 61 far 0 29 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (1.03, 3.95, 63.79 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.59: * QG2 ILE 61 + HA ILE 61 OK 59 59 100 100 2.4-2.8 3.2=100 HB2 LEU 66 - HA ILE 61 far 0 54 0 - 6.5-9.9 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 4 assignments used, quality = 0.60: * QD1 ILE 61 + HA ILE 61 OK 60 60 100 100 3.5-4.2 4.2=100 QD1 LEU 50 - HA ILE 61 lone 3 60 40 11 3.5-6.7 436/2155=7, 2637/5.4=4 HG LEU 66 - HA ILE 61 far 0 60 0 - 7.1-9.2 HB2 ARG 58 - HA ILE 61 far 0 34 0 - 9.3-11.5 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 2 assignments used, quality = 0.30: HA ARG 71 + QG2 THR 68 OK 30 62 73 66 4.2-6.1 ~2478=33, ~1887=31, ~640=14, 9.0/489=12 HA SER 72 - QG2 THR 68 far 0 47 0 - 6.4-9.2 Violated in 20 structures by 0.79 A. Peak 18 from c13no.peaks (4.38, 1.23, 22.57 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 74 + QG2 THR 68 far 0 65 0 - 9.5-13.3 Violated in 20 structures by 8.03 A. Peak 19 from c13no.peaks (3.79, 1.23, 22.41 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.82: * HA THR 68 + QG2 THR 68 OK 82 84 100 98 2.4-2.5 3.2=88, 3.0/850=36, 3.6/489=28, ~849=20...(8) HA LYS 67 - QG2 THR 68 far 0 94 0 - 6.0-6.1 HA PHE 70 - QG2 THR 68 far 0 92 0 - 6.6-6.8 HA SER 63 - QG2 THR 68 far 0 87 0 - 8.2-8.8 HB3 SER 63 - QG2 THR 68 far 0 88 0 - 8.7-10.3 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 1 assignment used, quality = 0.47: * HB3 PRO 46 + HA PRO 46 OK 47 47 100 100 2.3-2.7 2.3=100 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 0 assignments used, quality = 0.00: Reference assignment not found: HG2 PRO 86 - HA PRO 86 Peak 39 from c13no.peaks (1.62, 4.41, 63.50 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.50: HB2 PRO 46 + HA PRO 46 OK 50 50 100 100 2.3-2.7 2.3=100 HB2 ARG 52 - HA PRO 46 far 0 42 0 - 8.2-11.1 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 2 assignments used, quality = 0.32: HA HIS 69 + QG2 THR 68 OK 32 38 100 85 3.3-3.5 2.9/489=35, ~486=25, ~2170=23, 5.4/857=20...(8) HA LEU 82 - QG2 THR 68 far 0 28 0 - 9.4-21.8 Violated in 19 structures by 0.07 A. Peak 52 from c13no.peaks (4.19, 1.20, 22.27 ppm; 4.16 A): 0 out of 4 assignments used, quality = 0.00: HB3 SER 72 + QG2 THR 68 far 0 40 0 - 5.3-10.2 HA ALA 92 + QG2 THR 68 far 0 73 0 - 7.4-38.6 HA GLU 93 + QG2 THR 68 far 0 52 0 - 8.5-41.1 HA CYS 56 + QG2 THR 68 far 0 74 0 - 9.7-12.1 Violated in 20 structures by 4.59 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 5 assignments used, quality = 0.76: HA SER 63 + HB2 SER 63 OK 55 65 100 85 2.2-3.0 3.0=80, 3.6/249=20, 56/55=6 * 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 - 5.7-7.8 HA3 GLY 48 - HB2 SER 63 far 0 39 0 - 7.8-13.8 HA THR 68 - HB2 SER 63 far 0 64 0 - 8.9-10.8 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 3 assignments used, quality = 0.00: HA LEU 50 + QG2 VAL 84 far 0 27 0 - 7.7-25.4 HA ALA 92 + QG2 VAL 84 far 0 47 0 - 8.1-18.2 HA GLU 93 + QG2 VAL 84 far 0 48 0 - 8.2-19.7 Violated in 20 structures by 8.78 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 8 assignments used, quality = 0.67: HB2 GLU 85 + QG2 VAL 84 OK 67 72 100 93 3.1-5.3 4.0/906=78, 6.3=54, 7.2/555=35 HB3 GLU 90 - QG2 VAL 84 far 0 75 0 - 6.5-15.6 HG2 PRO 37 - QG2 VAL 284 far 0 69 0 - 7.4-50.4 HB3 GLU 91 - QG2 VAL 84 far 0 59 0 - 7.6-18.3 HG3 ARG 78 - QG2 VAL 84 far 0 63 0 - 8.1-14.1 HB3 PRO 37 - QG2 VAL 284 far 0 54 0 - 8.5-50.9 HG3 PRO 43 - QG2 VAL 284 far 0 74 0 - 9.2-50.9 HB3 GLU 40 - QG2 VAL 84 far 0 75 0 - 9.4-33.7 Violated in 9 structures by 0.05 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 3 assignments used, quality = 0.00: HA LEU 50 + QG2 VAL 84 far 0 49 0 - 7.7-25.4 HA ALA 92 + QG2 VAL 84 far 0 73 0 - 8.1-18.2 HA GLU 93 + QG2 VAL 84 far 0 79 0 - 8.2-19.7 Violated in 20 structures by 8.71 A. Peak 113 from c13no.peaks (4.28, 0.89, 20.90 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 102 + QG1 VAL 102 OK 99 99 100 100 2.2-3.2 3.2=100 HA ALA 96 - QG1 VAL 302 far 0 65 0 - 9.1-48.2 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 2 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 94 - QG1 VAL 302 far 0 70 0 - 5.8-46.3 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 1 assignment used, quality = 1.00: * HB2 SER 63 + HA SER 63 OK 100 100 100 100 2.2-3.0 3.0=100 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): 1 out of 5 assignments used, quality = 0.87: * HA ALA 39 + QB ALA 39 OK 87 87 100 100 2.1-2.1 2.1=100 HA GLU 40 - QB ALA 39 far 5 91 5 - 3.8-4.2 HA PRO 43 - QB ALA 39 far 0 52 0 - 4.7-10.4 HA LEU 82 - QB ALA 55 far 0 77 0 - 8.6-20.5 HA ALA 96 - QB ALA 239 far 0 84 0 - 9.7-34.2 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 2 assignments used, quality = 0.00: HA GLU 90 + QB ALA 39 far 0 54 0 - 9.2-48.2 HA ASN 65 + QB ALA 55 far 0 38 0 - 9.8-12.7 Violated in 20 structures by 8.57 A. Peak 160 from c13no.peaks (3.24, 4.22, 60.71 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.66: * HB3 CYS 56 + HA CYS 56 OK 66 66 100 100 2.4-3.0 3.0=100 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 1 assignment used, quality = 0.59: * HB2 CYS 56 + HA CYS 56 OK 59 59 100 100 2.3-3.0 3.0=100 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 6 assignments used, quality = 0.88: * HG3 LYS 67 + HA LYS 67 OK 88 89 100 100 2.3-3.7 830=80, 1.8/1235=62, 2.9/714=51, 568/3.0=45...(18) HG2 ARG 78 - HA LYS 67 far 0 55 0 - 6.9-13.8 HB2 LEU 79 - HA LYS 67 far 0 85 0 - 7.9-13.8 HD2 LYS 80 - HA LYS 67 far 0 81 0 - 8.4-17.1 HG2 LYS 80 - HA LYS 67 far 0 93 0 - 9.0-17.3 HG3 LYS 80 - HA LYS 67 far 0 89 0 - 9.7-17.2 Violated in 10 structures by 0.04 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): 1 out of 7 assignments used, quality = 0.79: * 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 80 - HA LYS 76 poor 14 47 30 - 3.1-7.5 HD3 LYS 76 - HA LYS 76 far 9 76 13 - 4.3-5.3 HD3 LYS 67 - HA LYS 76 far 7 66 10 - 3.0-12.6 HG2 ARG 71 - HA LYS 76 far 2 75 3 - 4.1-13.0 HB2 LEU 54 - HA LYS 76 far 0 72 0 - 5.9-15.5 HG3 LYS 73 - HA LYS 76 far 0 69 0 - 7.7-9.0 Violated in 12 structures by 0.20 A. Peak 170 from c13no.peaks (1.50, 3.71, 60.29 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.75: * HG2 LYS 76 + HA LYS 76 OK 75 75 100 100 3.0-3.7 827=84, 1.8/169=74, 612/3.0=50, 3.0/2683=43...(18) HD2 LYS 80 - HA LYS 76 poor 9 40 23 - 3.2-7.0 Violated in 2 structures by 0.00 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): 1 out of 5 assignments used, quality = 0.84: * HA ALA 92 + QB ALA 92 OK 84 84 100 100 2.1-2.1 2.1=100 HA GLU 93 - QB ALA 92 poor 17 86 20 - 3.6-4.6 HA GLU 93 - QB ALA 96 far 2 74 3 - 3.6-9.4 HA ALA 92 - QB ALA 96 far 2 73 3 - 3.3-11.9 HA CYS 56 - QB ALA 55 far 0 34 0 - 3.8-4.1 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 0 assignments used, quality = 0.00: 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 5 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 0 90 0 - 6.1-9.5 HB2 CYS 53 - HA HIS 69 far 0 70 0 - 6.1-8.2 HE3 LYS 67 - HA HIS 69 far 0 65 0 - 7.1-11.3 HD2 ARG 58 - HA HIS 69 far 0 100 0 - 8.8-12.6 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 2 assignments used, quality = 0.99: * HB2 HIS 69 + HA HIS 69 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 PHE 60 - HA HIS 69 far 0 97 0 - 8.5-10.0 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 6 assignments used, quality = 0.98: * HB2 HIS 75 + HA HIS 75 OK 98 98 100 100 2.3-3.0 3.0=100 HE3 LYS 76 - HA HIS 75 far 0 98 0 - 6.1-8.2 HE3 LYS 67 - HA HIS 75 far 0 100 0 - 6.7-15.0 HB3 HIS 69 - HA HIS 75 far 0 80 0 - 7.3-11.8 HG SER 63 - HA HIS 75 far 0 98 0 - 7.9-17.2 HE3 LYS 80 - HA HIS 75 far 0 97 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (3.95, 1.04, 18.28 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.83: * HA ILE 61 + QG2 ILE 61 OK 83 83 100 100 2.4-2.8 3.2=100 HA2 GLY 49 - QG2 ILE 61 far 0 85 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (1.99, 1.03, 18.25 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 46 - QG2 ILE 61 far 4 80 5 - 2.9-6.6 HB3 GLU 40 - QG2 ILE 61 far 0 100 0 - 6.7-16.0 HG3 PRO 43 - QG2 ILE 61 far 0 59 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 193 from c13no.peaks (1.49, 1.03, 18.28 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QG2 ILE 61 OK 100 100 100 100 3.0-3.2 3.2=100 HG3 LYS 67 - QG2 ILE 61 far 0 93 0 - 9.2-11.3 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 5 assignments used, quality = 0.99: * HG13 ILE 61 + QG2 ILE 61 OK 99 99 100 100 2.0-2.4 3.2=100 HB3 LEU 50 - QG2 ILE 61 far 0 91 0 - 6.6-10.4 HB3 ARG 58 - QG2 ILE 61 far 0 100 0 - 7.2-8.8 HG LEU 45 - QG2 ILE 61 far 0 84 0 - 7.4-10.4 HG3 ARG 58 - QG2 ILE 61 far 0 60 0 - 7.4-8.7 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 4 assignments used, quality = 0.85: * QD1 ILE 61 + QG2 ILE 61 OK 85 100 100 85 1.9-2.1 3.1=53, 325/3.2=22, 2165/1576=19, 2158/1573=14...(10) QD1 LEU 50 - QG2 ILE 61 far 0 99 0 - 5.1-7.9 HG LEU 66 - QG2 ILE 61 far 0 99 0 - 6.3-8.4 HB2 ARG 58 - QG2 ILE 61 far 0 75 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (3.98, 4.40, 59.33 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 83 + HA SER 83 OK 99 99 100 100 2.3-3.0 3.0=100 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 2 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 94 - HA VAL 302 far 2 73 3 - 5.0-76.0 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 2 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 2.2-3.2 3.2=100 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 5 assignments used, quality = 0.54: HE3 LYS 76 + HA LYS 77 OK 54 59 100 91 2.7-5.0 2261/3.0=58, 2262/4.1=45, 3.0/2682=24, 7.3/2312=17...(8) HE3 LYS 80 - HA LYS 77 far 13 75 18 - 4.9-7.1 HE3 LYS 67 - HA LYS 77 far 0 73 0 - 6.4-17.3 HB2 HIS 75 - HA LYS 77 far 0 60 0 - 7.3-8.5 HG SER 63 - HA LYS 77 far 0 60 0 - 9.8-20.4 Violated in 14 structures by 0.13 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 5 assignments used, quality = 0.84: * HE3 LYS 80 + HA LYS 80 OK 84 84 100 100 2.8-5.3 3.0/729=93, 6.0=76, ~543=54, ~2338=48...(13) HE3 LYS 76 - HA LYS 80 far 0 60 0 - 6.4-9.2 HE3 LYS 67 - HA LYS 80 far 0 80 0 - 6.9-19.4 HG SER 63 - HA LYS 80 far 0 62 0 - 7.7-21.7 HB2 HIS 75 - HA LYS 80 far 0 62 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 218 from c13no.peaks (1.70, 4.13, 58.61 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.62: * HD3 LYS 80 + HA LYS 80 OK 62 62 100 100 2.1-3.8 729=96, 2338/3.0=45, ~543=39, 3.0/216=35...(14) HD3 LYS 76 - HA LYS 80 far 0 63 0 - 5.3-10.8 HG3 LYS 76 - HA LYS 80 far 0 53 0 - 6.4-10.1 HD3 LYS 77 - HA LYS 80 far 0 48 0 - 7.0-10.4 HD3 LYS 67 - HA LYS 80 far 0 67 0 - 7.5-17.4 HG2 ARG 71 - HA LYS 80 far 0 64 0 - 7.8-19.7 HB2 LEU 54 - HA LYS 80 far 0 35 0 - 8.7-21.4 Violated in 1 structures by 0.00 A. Peak 219 from c13no.peaks (1.54, 4.13, 58.65 ppm; 4.17 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG2 LYS 80 - HA LYS 80 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 4 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 far 8 55 15 - 4.2-7.5 HB2 TYR 59 - HA CYS 53 far 0 55 0 - 8.1-9.6 HD2 ARG 58 - HA CYS 53 far 0 71 0 - 8.2-9.2 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 2 assignments used, quality = 0.88: * HB3 CYS 53 + HA CYS 53 OK 88 88 100 100 2.3-3.0 3.0=100 HB2 ASP 74 - HA CYS 53 far 0 80 0 - 7.2-16.0 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 1 assignment used, quality = 0.40: * HB2 TYR 101 + HA TYR 101 OK 40 40 100 100 2.4-3.0 3.0=100 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 1 assignment 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 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 7 assignments used, quality = 1.00: * HG2 GLU 93 + HA GLU 93 OK 100 100 100 100 2.7-3.6 1536=100, 570/3.0=46, 1841/3.0=18, ~295=18...(8) HG3 GLU 85 - HA GLN 81 far 4 56 8 - 2.0-13.2 HG2 GLU 93 - HA GLU 91 far 0 48 0 - 4.7-10.0 HG3 GLU 85 - HA GLU 93 far 0 91 0 - 8.3-25.1 HG3 GLU 85 - HA GLU 91 far 0 40 0 - 8.3-20.4 HG2 GLU 93 - HA GLN 81 far 0 66 0 - 8.3-30.0 HB2 PRO 37 - HA GLU 91 far 0 41 0 - 9.1-61.2 Violated in 6 structures by 0.06 A. Peak 235 from c13no.peaks (3.98, 4.47, 58.20 ppm; 3.23 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 49 + HA PHE 41 far 3 59 5 - 3.9-8.8 HA3 GLY 97 + HA SER 88 far 0 36 0 - 4.2-28.7 HB3 SER 83 + HA SER 88 far 0 70 0 - 6.4-17.4 HA ILE 61 + HA PHE 41 far 0 61 0 - 7.7-12.3 Violated in 20 structures by 3.06 A. Peak 237 from c13no.peaks (2.56, 4.15, 58.03 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 81 + HA GLN 81 OK 99 99 100 100 2.0-3.8 3.9=100 HG2 GLU 91 + HA GLU 91 OK 96 96 100 100 2.0-3.7 3.9=100 HG2 GLU 91 - HA GLU 93 far 2 77 3 - 4.9-9.3 HB3 TYR 59 - HA LEU 54 far 0 83 0 - 8.7-11.2 HG2 GLU 91 - HA GLN 81 far 0 100 0 - 8.9-27.3 HB2 HIS 69 - HA LEU 54 far 0 87 0 - 9.4-11.4 HB2 PHE 60 - HA LEU 54 far 0 86 0 - 9.7-11.5 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 14 assignments used, quality = 0.86: * HB3 GLU 93 + HA GLU 93 OK 65 68 100 95 2.3-3.0 3.0=81, 295/3.0=41, 3.0/1536=36, 173/3.6=26...(6) HB3 GLU 91 + HA GLU 91 OK 60 66 100 90 2.4-3.0 3.0=81, 51/50=31, 939/3.0=17, 683/5.4=5 HB2 GLU 85 - HA GLN 81 far 2 71 3 - 2.5-13.9 HB3 GLU 91 - HA GLU 93 far 0 88 0 - 3.8-7.9 HB3 GLU 93 - HA GLU 91 far 0 49 0 - 4.6-8.9 HB3 GLU 90 - HA GLU 91 far 0 56 0 - 5.1-5.6 HB3 GLU 90 - HA GLN 81 far 0 68 0 - 6.6-21.9 HB2 GLU 85 - HA GLU 93 far 0 79 0 - 7.1-23.9 HB3 GLU 90 - HA GLU 93 far 0 76 0 - 7.3-11.9 HG3 ARG 78 - HA GLN 81 far 0 77 0 - 7.4-9.3 HB3 GLU 91 - HA GLN 81 far 0 79 0 - 8.7-27.0 HB2 GLU 85 - HA GLU 91 far 0 59 0 - 9.1-19.1 HG3 PRO 43 - HA GLU 91 far 0 57 0 - 9.5-62.0 HB3 GLU 93 - HA GLN 81 far 0 60 0 - 9.6-31.7 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.86: * QD2 LEU 54 + HA LEU 54 OK 86 86 100 100 1.9-3.0 2517=100, 907/3.0=52, 2.1/1354=50, 2.1/755=48...(9) QD2 LEU 82 - HA GLN 81 poor 19 80 33 75 3.9-6.0 535/3.6=29, 2528=28, 1361/5.4=19, ~516=18...(8) QD2 LEU 82 - HA GLU 91 far 0 78 0 - 6.4-23.0 QG2 VAL 102 - HA GLU 293 far 0 66 0 - 7.3-46.2 QG1 VAL 102 - HA GLU 293 far 0 64 0 - 8.4-46.9 QD2 LEU 82 - HA LEU 54 far 0 65 0 - 8.5-20.0 HB2 LEU 45 - HA LEU 54 far 0 86 0 - 8.9-14.4 QG2 VAL 102 - HA GLU 93 far 0 66 0 - 9.7-25.8 Violated in 0 structures by 0.00 A. Peak 241 from c13no.peaks (0.94, 2.85, 58.00 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.96: * HG LEU 66 + HA LEU 66 OK 96 96 100 100 2.2-3.7 3.7=100 QD1 ILE 61 - HA LEU 66 far 0 96 0 - 5.7-9.1 HB2 ARG 58 - HA LEU 66 far 0 62 0 - 6.5-8.4 QD1 LEU 50 - HA LEU 66 far 0 96 0 - 9.0-11.1 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 1 assignment used, quality = 0.96: * QD1 LEU 66 + HA LEU 66 OK 96 96 100 100 1.8-3.5 1163=100, 1649/3.0=44, 1910/1653=33, 1911/3.6=30...(13) Violated in 2 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 2 assignments used, quality = 0.78: * HA ALA 57 + QB ALA 57 OK 78 78 100 100 2.1-2.1 2.1=100 HA LEU 79 - QB ALA 57 far 0 82 0 - 8.5-20.3 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 5 assignments used, quality = 0.84: * HB2 TYR 59 + HA TYR 59 OK 68 68 100 100 2.3-2.7 2.9=100 HD2 ARG 58 + HA TYR 59 OK 49 84 60 98 4.1-4.7 1773/2.9=67, 88/3.7=55, 2151/3.0=32, ~1920=22...(14) HB2 CYS 53 - HA TYR 59 far 0 98 0 - 4.8-6.9 HB3 HIS 69 - HA TYR 59 far 0 68 0 - 8.0-10.0 HB3 ASP 62 - HA TYR 59 far 0 99 0 - 9.9-10.4 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): 1 out of 4 assignments used, quality = 0.92: * HB3 LEU 79 + HA LEU 79 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 LEU 82 - HA LEU 79 far 2 89 3 - 4.6-5.9 HD2 LYS 76 - HA LEU 79 far 0 60 0 - 7.4-9.8 HG2 LYS 67 - HA LEU 79 far 0 48 0 - 9.2-18.5 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 7 assignments used, quality = 0.91: * HB2 LEU 79 + HA LEU 79 OK 91 91 100 100 2.2-2.6 3.0=100 QB ALA 55 - HA LEU 79 far 0 74 0 - 5.0-15.6 HG2 LYS 80 - HA LEU 79 far 0 70 0 - 5.1-7.8 HG2 ARG 78 - HA LEU 79 far 0 81 0 - 5.1-6.6 HG3 LYS 80 - HA LEU 79 far 0 59 0 - 5.7-7.3 HG2 LYS 77 - HA LEU 79 far 0 64 0 - 7.4-9.8 HG3 LYS 67 - HA LEU 79 far 0 59 0 - 8.1-18.2 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 1 assignment used, quality = 0.91: * HG LEU 79 + HA LEU 79 OK 91 91 100 100 3.2-3.6 3.7=100 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 2 assignments used, quality = 0.92: * QD2 LEU 79 + HA LEU 79 OK 92 92 100 100 2.0-4.1 4.0=100 QD2 LEU 66 - HA LEU 79 far 0 76 0 - 6.8-13.8 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 1 assignment used, quality = 0.89: * QD1 LEU 79 + HA LEU 79 OK 89 89 100 100 2.1-3.6 939=100, 1337/3.0=67, 586/3.0=49, ~585=32...(12) Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (2.56, 4.74, 57.37 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.48: * HB3 TYR 59 + HA TYR 59 OK 35 35 100 100 3.0-3.0 2.9=100 HB2 PHE 60 + HA TYR 59 OK 21 35 70 85 4.4-5.7 5.7=35, 304/3.6=29, 2.5/104=24, 461/6.9=19...(11) HB2 HIS 69 - HA TYR 59 far 0 34 0 - 7.9-10.0 HB3 ASP 44 - HA TYR 59 far 0 32 0 - 9.8-12.7 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 4 assignments used, quality = 0.97: HG2 GLN 89 + HA GLN 89 OK 84 86 100 98 2.1-3.8 4.0=72, 1.8/2563=35, 5.2/2340=29, 2565/3.0=28...(12) * HG3 GLN 89 + HA GLN 89 OK 84 86 100 98 2.0-3.7 4.0=72, 1.8/2563=35, 5.2/2340=29, 2565/3.0=28...(12) HG2 GLN 89 - HA ARG 94 far 6 63 10 - 2.9-16.9 HG3 GLN 89 - HA ARG 94 far 5 63 8 - 2.7-18.0 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 3 assignments used, quality = 0.00: HB3 PRO 86 + HA GLN 89 far 0 95 0 - 5.2-11.8 HB3 PRO 86 + HA ARG 94 far 0 74 0 - 7.7-24.2 HB3 GLN 81 + HA GLN 89 far 0 93 0 - 9.4-22.0 Violated in 20 structures by 4.36 A. Peak 266 from c13no.peaks (1.61, 4.21, 57.52 ppm; 3.60 A): 0 out of 2 assignments used, quality = 0.00: HG2 LYS 67 + HA ARG 94 far 0 43 0 - 6.0-48.8 HB2 LEU 82 + HA GLN 89 far 0 49 0 - 9.9-22.2 Violated in 20 structures by 14.32 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 - 9.6-11.7 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 2 assignments used, quality = 0.83: * HB2 ASN 65 + HA ASN 65 OK 83 83 100 100 2.3-2.6 3.0=100 HB3 CYS 53 - HA ASN 65 far 0 66 0 - 7.1-11.1 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 0 84 0 - 6.8-16.0 HB3 TYR 87 + HA GLU 40 far 0 69 0 - 9.3-46.1 Violated in 20 structures by 7.10 A. Peak 276 from c13no.peaks (2.30, 4.30, 56.78 ppm; 3.55 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 37 + HA GLU 40 far 0 76 0 - 6.8-10.4 Violated in 20 structures by 5.66 A. Peak 277 from c13no.peaks (2.06, 4.30, 56.81 ppm; 3.12 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 43 + HA GLU 40 far 0 40 0 - 9.2-11.6 Violated in 20 structures by 7.41 A. Peak 278 from c13no.peaks (1.97, 4.28, 56.82 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.43: * HB3 GLU 40 + HA GLU 40 OK 43 43 100 100 2.3-3.0 3.0=100 HB ILE 61 - HA GLU 40 far 0 46 0 - 5.8-18.0 HB3 PRO 37 - HA GLU 40 far 0 59 0 - 6.4-10.0 HG2 PRO 43 - HA GLU 40 far 0 36 0 - 7.9-11.1 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 1 assignment used, quality = 0.00: HG12 ILE 61 + HA GLU 40 far 0 74 0 - 5.6-19.7 Violated in 20 structures by 11.62 A. Peak 280 from c13no.peaks (1.44, 4.28, 56.71 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.60: QB ALA 39 + HA GLU 40 OK 60 63 100 96 3.8-4.2 1562/3.0=62, 5.0=44, ~2315=36, 938/931=25...(8) HB3 ARG 52 - HA GLU 40 far 0 83 0 - 9.2-18.0 Violated in 20 structures by 0.22 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 0 assignments used, quality = 0.00: 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 1 assignment used, quality = 0.89: * HG3 GLU 40 + HA GLU 40 OK 89 89 100 100 2.0-3.6 3.9=100 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 HB3 MET 98 - HA MET 298 far 0 91 0 - 4.8-96.9 HG3 GLU 40 - HA MET 298 far 0 97 0 - 6.7-56.9 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 6 assignments used, quality = 0.90: * HG LEU 50 + HA LEU 50 OK 90 90 100 100 2.5-3.8 3.7=100 HB2 ARG 52 - HA LEU 50 far 12 68 18 - 4.5-7.8 HB3 LEU 79 - HA ALA 55 far 0 86 0 - 8.1-19.1 HB2 ARG 52 - HA ALA 55 far 0 78 0 - 8.3-11.3 HB2 LEU 82 - HA ALA 55 far 0 96 0 - 8.8-25.2 HG3 LYS 77 - HA ALA 55 far 0 89 0 - 9.2-20.9 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 3 assignments used, quality = 0.81: HB3 LEU 50 + HA LEU 50 OK 81 81 100 100 2.3-3.0 3.0=100 HG LEU 45 - HA LEU 50 far 0 87 0 - 5.7-9.4 HG13 ILE 61 - HA LEU 50 far 0 59 0 - 8.9-12.9 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 2 assignments used, quality = 0.95: * HB2 LEU 50 + HA LEU 50 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 LEU 45 - HA LEU 50 far 0 63 0 - 6.1-8.1 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 1 assignment used, quality = 0.91: * QD2 LEU 50 + HA LEU 50 OK 91 91 100 100 2.1-3.5 2385=96, 2.1/1266=54, 596/3.0=35, 437/428=27...(9) Violated in 1 structures by 0.02 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 2 assignments used, quality = 0.85: * HA ILE 61 + QD1 ILE 61 OK 85 85 100 100 3.5-4.2 4.2=81, 3.2/196=78, 3.0/2165=56, 3.6/2163=37...(16) HA2 GLY 49 - QD1 ILE 61 far 0 87 0 - 7.5-10.5 Violated in 20 structures by 0.25 A. Peak 326 from c13no.peaks (1.99, 0.94, 14.09 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.2-2.5 3.2=100 HG3 PRO 46 - QD1 ILE 61 far 0 81 0 - 5.9-9.3 HB3 GLU 40 - QD1 ILE 61 far 0 100 0 - 6.4-17.7 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 5 assignments used, quality = 0.99: * HG13 ILE 61 + QD1 ILE 61 OK 99 99 100 100 2.1-2.1 2.1=100 HB3 LEU 50 - QD1 ILE 61 far 0 91 0 - 7.0-11.4 HB3 ARG 58 - QD1 ILE 61 far 0 100 0 - 8.2-11.3 HG3 ARG 58 - QD1 ILE 61 far 0 59 0 - 8.6-11.2 HG LEU 45 - QD1 ILE 61 far 0 84 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 329 from c13no.peaks (1.03, 0.94, 14.10 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + QD1 ILE 61 OK 100 100 100 100 1.9-2.1 3.1=100 HB2 LEU 66 - QD1 ILE 61 far 0 96 0 - 5.8-9.6 QB ALA 95 - QD1 ILE 61 far 0 93 0 - 9.4-41.2 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 5 assignments used, quality = 0.94: * HB3 ASP 44 + HA ASP 44 OK 94 94 100 100 2.6-3.0 3.0=100 HG3 GLN 81 - HA GLU 85 far 1 60 3 - 4.3-14.3 HB3 TYR 59 - HA ASP 44 far 0 77 0 - 5.6-11.3 HB3 ASP 44 - HA GLU 285 far 0 69 0 - 7.0-84.4 HG2 GLU 91 - HA GLU 85 far 0 67 0 - 7.3-20.9 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 2 assignments used, quality = 0.00: HB2 ASP 44 + HA GLU 285 far 0 97 0 - 5.5-83.1 HG3 GLU 93 + HA GLU 85 far 0 63 0 - 7.1-26.8 Violated in 20 structures by 15.28 A. Peak 337 from c13no.peaks (2.02, 4.59, 54.62 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.74: HB2 GLU 85 + HA GLU 85 OK 74 74 100 100 2.3-3.0 3.0=100 HG3 PRO 43 - HA GLU 285 far 0 74 0 - 6.7-84.8 HG2 PRO 37 - HA GLU 285 far 0 73 0 - 7.4-84.1 HB3 GLU 90 - HA GLU 85 far 0 74 0 - 7.4-15.2 HB3 PRO 43 - HA GLU 285 far 0 72 0 - 7.7-86.0 HB3 GLU 91 - HA GLU 85 far 0 68 0 - 8.2-20.3 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 3 assignments used, quality = 0.77: HG3 GLU 85 + HA GLU 85 OK 77 77 100 100 2.1-3.8 3.9=100 HB2 PRO 37 - HA GLU 285 far 0 77 0 - 5.6-84.3 HG2 GLU 93 - HA GLU 85 far 0 65 0 - 6.2-26.8 Violated in 0 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 1 assignment used, quality = 1.00: * HB2 ASN 38 + HA ASN 38 OK 100 100 100 100 2.2-3.0 3.0=100 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 1 assignment used, quality = 0.99: * HB3 ASN 38 + HA ASN 38 OK 99 99 100 100 2.2-2.9 3.0=100 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 3 assignments used, quality = 0.00: QB ALA 92 + HA ALA 96 far 1 30 3 - 3.5-10.9 QB ALA 39 + HA ALA 296 far 0 56 0 - 9.7-34.2 HG2 LYS 77 + HA ALA 96 far 0 56 0 - 10.0-44.3 Violated in 20 structures by 5.14 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 - 9.3-21.1 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 3 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.7 3.7=100 HB3 LEU 50 - HA LEU 45 far 2 100 3 - 4.9-11.9 HB3 ARG 58 - HA LEU 45 far 0 87 0 - 8.7-12.6 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 3 assignments used, quality = 0.97: * HB3 LEU 45 + HA LEU 45 OK 97 97 100 100 2.3-3.0 3.0=100 HB2 LEU 50 - HA LEU 45 far 0 93 0 - 6.6-11.6 HG2 ARG 52 - HA LEU 45 far 0 60 0 - 8.0-11.1 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 1 assignment used, quality = 0.99: * QD1 LEU 45 + HA LEU 45 OK 99 100 100 99 1.9-2.7 2665=91, 783/3.0=42, 2062/2065=37, 2055/3.8=34...(11) Violated in 3 structures by 0.04 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 1 assignment used, quality = 0.98: * HB3 ASP 62 + HA ASP 62 OK 98 98 100 100 2.6-3.0 2.9=100 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 2.3-3.0 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 4 90 5 - 6.0-15.7 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 2 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 far 7 96 8 - 4.7-12.6 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 1 assignment used, quality = 1.00: * HB3 ASP 42 + HA ASP 42 OK 100 100 100 100 2.5-3.0 3.0=100 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 4 assignments used, quality = 0.54: * HA PRO 43 + HD2 PRO 43 OK 54 54 100 100 4.1-4.1 3.6=100 HA GLU 40 - HD2 PRO 43 far 2 77 3 - 5.9-9.2 HA ALA 39 - HD2 PRO 43 far 0 66 0 - 6.2-12.3 HA LEU 82 - HD2 PRO 243 far 0 78 0 - 9.4-86.5 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 3 assignments used, quality = 0.61: HB2 PRO 43 + HD2 PRO 43 OK 43 43 100 100 3.9-4.0 3.0=100 HB2 PRO 37 + HD2 PRO 43 OK 32 86 38 98 2.4-16.9 763/2.3=84, 630/1.8=66, ~404=35, ~760=33...(7) HG3 GLU 85 - HD2 PRO 243 far 0 86 0 - 5.3-88.3 Reference assignment not found: HB2 PRO 37 - HD3 PRO 37 Violated in 17 structures by 0.30 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): 1 out of 6 assignments used, quality = 0.63: * HG3 PRO 43 + HD2 PRO 43 OK 63 63 100 100 2.7-2.7 2.3=100 HG2 PRO 37 - HD2 PRO 43 far 0 67 0 - 3.9-16.4 HB3 PRO 43 - HD2 PRO 43 far 0 68 0 - 3.9-4.0 HB2 GLU 85 - HD2 PRO 243 far 0 64 0 - 7.7-86.5 HG3 PRO 46 - HD2 PRO 43 far 0 76 0 - 8.5-12.1 HB3 GLU 91 - HD2 PRO 43 far 0 72 0 - 9.0-59.7 Violated in 20 structures by 0.05 A. Peak 402 from c13no.peaks (1.96, 3.83, 50.95 ppm; 2.87 A): 1 out of 3 assignments used, quality = 0.66: HG2 PRO 43 + HD2 PRO 43 OK 66 66 100 100 2.3-2.3 2.3=100 HB3 PRO 37 - HD2 PRO 43 far 9 60 15 - 2.2-16.7 HG3 PRO 46 - HD2 PRO 43 far 0 33 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (4.42, 3.69, 50.92 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.64: HA PRO 37 + HD3 PRO 43 OK 64 80 83 96 1.9-13.2 760/2.3=78, ~763=44, 2.3/653=38, ~398=19...(10) HA PHE 41 - HD3 PRO 43 far 1 48 3 - 3.1-7.0 HA SER 83 - HD3 PRO 243 far 0 56 0 - 8.6-88.2 Violated in 6 structures by 2.42 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 3 assignments used, quality = 0.68: * HA PRO 43 + HD3 PRO 43 OK 68 73 100 93 3.6-3.6 3.6=61, 1307/1.8=56, 3.6/846=23, 4.8/2437=23...(7) HA GLU 40 - HD3 PRO 43 far 0 97 0 - 5.3-8.2 HA ALA 39 - HD3 PRO 43 far 0 87 0 - 6.3-11.1 Violated in 20 structures by 0.55 A. Peak 407 from c13no.peaks (3.80, 3.67, 50.90 ppm; 2.40 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 46 + HD3 PRO 43 far 0 75 0 - 8.3-11.5 Violated in 20 structures by 7.57 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): 1 out of 5 assignments used, quality = 0.84: * HG3 PRO 43 + HD3 PRO 43 OK 84 84 100 100 2.3-2.3 2.3=100 HB3 PRO 43 - HD3 PRO 43 poor 17 90 23 84 3.0-3.9 3.0=60, 2.3/406=40, ~1307=18, 4.1/846=12 HG2 PRO 37 - HD3 PRO 43 far 0 89 0 - 3.6-15.7 HB2 GLU 85 - HD3 PRO 243 far 0 86 0 - 8.3-87.5 HB3 GLU 91 - HD3 PRO 43 far 0 94 0 - 8.8-59.2 Violated in 0 structures by 0.00 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 2 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 - 6.6-10.8 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 3 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 99 - HA3 GLY 299 far 0 64 0 - 8.3-95.1 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 6 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 far 6 32 18 - 3.8-6.1 HD2 PRO 43 - HA2 GLY 48 far 1 48 3 - 3.2-11.6 HA SER 63 - HA2 GLY 48 far 0 62 0 - 7.7-13.3 HA3 GLY 99 - HA2 GLY 299 far 0 67 0 - 8.3-95.1 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 3 assignments used, quality = 0.86: * HB2 ARG 52 + HD3 ARG 52 OK 86 86 100 100 2.0-3.8 3.6=100 HG LEU 50 - HD3 ARG 52 far 0 67 0 - 5.0-9.8 HB2 PRO 46 - HD3 ARG 52 far 0 56 0 - 7.2-11.7 Violated in 1 structures by 0.00 A. Peak 447 from c13no.peaks (1.27, 3.02, 44.03 ppm; 3.75 A): 1 out of 2 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 0 58 0 - 5.4-9.9 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 2 assignments used, quality = 0.73: * HB2 ARG 71 + HD3 ARG 71 OK 73 73 100 100 2.0-3.8 3.7=98, 1600/2.8=39, 3.8/647=36, ~1601=23...(7) HB3 GLN 89 - HD3 ARG 94 far 2 48 5 - 2.2-19.7 Violated in 3 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 4 assignments used, quality = 0.86: * HG3 ARG 71 + HD3 ARG 71 OK 75 83 100 91 2.2-3.0 2.8=86, 3.0/452=16, 1603/647=15, ~1600=5 HB3 ARG 94 + HD3 ARG 94 OK 28 63 73 61 2.2-4.1 3.9=32, 684/3.0=28, 170/6.3=8, 57/6.3=7 HB3 ARG 71 + HD3 ARG 71 OK 24 73 45 72 2.0-4.1 3.7=37, 1.8/452=20, 3.8/647=17, 684/2.8=15...(7) HB3 LEU 66 - HD3 ARG 71 far 0 70 0 - 9.5-13.8 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 9 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 CYS 53 - HD3 ARG 58 far 0 64 0 - 4.8-8.5 HB2 TYR 59 - HD3 ARG 58 far 0 98 0 - 5.2-6.8 HE3 LYS 67 - HD3 ARG 94 far 0 35 0 - 5.3-48.6 HB3 HIS 69 - HD3 ARG 58 far 0 98 0 - 5.5-10.9 HG SER 63 - HD3 ARG 94 far 0 52 0 - 5.6-52.3 HE3 LYS 76 - HD3 ARG 94 far 0 53 0 - 6.0-39.4 HD2 ARG 52 - HD3 ARG 58 far 0 89 0 - 8.2-10.5 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 4 assignments used, quality = 0.99: HB3 ARG 58 + HD3 ARG 58 OK 88 88 100 100 2.2-3.8 3.5=100 * HG3 ARG 58 + HD3 ARG 58 OK 85 85 100 100 2.3-2.6 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 58 far 0 78 0 - 9.2-12.5 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 5 assignments used, quality = 1.00: * HG3 ARG 58 + HD2 ARG 58 OK 92 92 100 100 2.8-3.0 3.0=100 HB3 ARG 58 + HD2 ARG 58 OK 88 89 100 99 2.5-3.8 3.5=96, 3.0/1395=36, 4.4/2151=23, 4.0/2382=22...(6) HG2 ARG 94 + HD2 ARG 94 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 ARG 58 - HD2 ARG 52 far 0 71 0 - 7.8-9.2 HG3 ARG 58 - HD2 ARG 52 far 0 74 0 - 9.7-11.2 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 1 assignment used, quality = 0.00: HA ASN 65 + HD3 ARG 71 far 0 72 0 - 7.5-13.0 Violated in 20 structures by 4.18 A. Peak 476 from c13no.peaks (1.78, 3.22, 43.61 ppm; 2.76 A): 0 out of 2 assignments used, quality = 0.00: HD3 LYS 73 + HD3 ARG 94 far 0 75 0 - 4.6-44.7 HD3 LYS 73 + HD3 ARG 71 far 0 80 0 - 7.1-13.0 Violated in 20 structures by 7.47 A. Peak 477 from c13no.peaks (1.66, 3.22, 43.63 ppm; 2.40 A): 0 out of 6 assignments used, quality = 0.00: HG3 LYS 73 + HD3 ARG 71 far 0 78 0 - 5.4-10.7 HG3 LYS 76 + HD3 ARG 71 far 0 57 0 - 6.4-12.3 HG3 LYS 73 + HD3 ARG 94 far 0 71 0 - 6.8-43.9 HG2 LYS 67 + HD3 ARG 94 far 0 46 0 - 6.8-50.2 HG2 LYS 67 + HD3 ARG 71 far 0 52 0 - 7.8-12.7 HG3 LYS 76 + HD3 ARG 94 far 0 50 0 - 9.8-41.9 Violated in 20 structures by 5.14 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 7 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 99 100 100 100 2.3-3.0 3.0=100 HB3 LEU 50 + HB2 LEU 50 OK 43 43 100 100 1.8-1.8 1.8=100 HB3 LEU 50 - HB3 LEU 45 far 0 98 0 - 5.7-9.4 HG13 ILE 61 - HB2 LEU 50 far 0 34 0 - 6.0-10.7 HG LEU 45 - HB2 LEU 50 far 0 45 0 - 7.0-10.5 HB3 ARG 58 - HB3 LEU 45 far 0 73 0 - 8.4-13.0 HG13 ILE 61 - HB3 LEU 45 far 0 86 0 - 9.2-12.3 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 2.2-2.8 3.1=100 HB2 ARG 58 - HB3 LEU 66 far 0 71 0 - 6.6-10.4 QD1 LEU 54 - HB3 LEU 66 far 0 95 0 - 7.9-11.8 HB2 ARG 58 - HB3 LEU 54 far 0 77 0 - 8.7-10.0 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 4 assignments used, quality = 0.98: * QD2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 1.9-3.2 3.1=100 QD2 LEU 82 - HB3 LEU 54 far 0 78 0 - 6.7-18.5 QD2 LEU 54 - HB3 LEU 66 far 0 91 0 - 7.4-9.9 HB2 LEU 45 - HB3 LEU 54 far 0 99 0 - 9.8-16.5 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 2.4-3.0 2.9=100 HG LEU 82 - HB2 LEU 54 far 0 92 0 - 8.0-21.3 HD3 LYS 77 - HB2 LEU 54 far 0 58 0 - 8.9-21.5 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 2.0-2.5 3.1=100 HB2 ARG 58 - HB2 LEU 54 far 0 75 0 - 8.6-9.8 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 3 assignments used, quality = 0.99: * HA LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.3-3.0 3.0=100 HA THR 64 - HB3 LEU 79 far 0 97 0 - 8.1-20.4 HB3 SER 88 - HB3 LEU 79 far 0 90 0 - 8.8-20.6 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 2 assignments used, quality = 0.99: * QD2 LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.0-3.1 3.1=100 QD2 LEU 66 - HB3 LEU 79 far 0 85 0 - 5.8-12.8 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 1 assignment used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 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 3 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 0 96 0 - 8.7-19.9 HB3 SER 88 - HB2 LEU 79 far 0 88 0 - 9.6-21.9 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 2 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-2.8 3.1=100 QD2 LEU 66 - HB2 LEU 79 far 0 89 0 - 5.5-12.1 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 2 assignments used, quality = 0.55: * HB3 ASP 44 + HB2 ASP 44 OK 55 55 100 100 1.8-1.8 1.8=100 HB3 TYR 59 - HB2 ASP 44 far 0 41 0 - 8.1-12.2 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 0 53 0 - 5.0-10.8 HA GLU 90 - HB3 ASP 74 far 0 85 0 - 8.7-32.9 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 3 assignments used, quality = 0.78: * HA ASP 74 + HB2 ASP 74 OK 78 78 100 100 2.3-3.0 3.0=100 HA ARG 71 - HB2 ASP 74 far 0 44 0 - 4.5-10.2 HA GLU 90 - HB2 ASP 74 far 0 73 0 - 9.1-32.8 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 1 assignment used, quality = 0.70: * HB3 ASN 38 + HB2 ASN 38 OK 70 70 100 100 1.8-1.8 1.8=100 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 1 assignment used, quality = 0.69: * HB2 ASN 38 + HB3 ASN 38 OK 69 69 100 100 1.8-1.8 1.8=100 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 1 assignment used, quality = 0.78: * HA ASN 65 + HB2 ASN 65 OK 78 78 100 100 2.3-2.6 3.0=100 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 2 assignments used, quality = 0.62: * HA ILE 61 + HB ILE 61 OK 62 62 100 100 2.2-2.3 3.0=100 HA2 GLY 49 - HB ILE 61 far 0 64 0 - 7.5-10.1 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): 1 out of 2 assignments used, quality = 0.85: * QG2 ILE 61 + HB ILE 61 OK 85 85 100 100 2.1-2.1 2.1=100 HB2 LEU 66 - HB ILE 61 far 0 79 0 - 7.9-11.2 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 3 assignments used, quality = 0.88: * QD1 ILE 61 + HB ILE 61 OK 88 88 100 100 2.2-2.5 3.2=100 QD1 LEU 50 - HB ILE 61 far 0 88 0 - 4.7-8.1 HG LEU 66 - HB ILE 61 far 0 88 0 - 8.5-10.9 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): 2 out of 5 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 86 94 100 92 2.6-3.3 261/201=38, 1979/2.4=38, 2189=36, 1985/4.1=25...(11) HA THR 68 - HB3 PHE 70 far 0 97 0 - 4.6-5.9 HA SER 63 - HB3 PHE 70 far 0 98 0 - 7.8-8.9 HB3 SER 63 - HB3 PHE 70 far 0 81 0 - 7.9-10.8 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 5 assignments used, quality = 0.00: HA LEU 82 + HG3 GLU 85 far 9 91 10 - 2.4-10.7 HA LEU 82 + HG2 GLU 93 far 0 89 0 - 7.2-31.0 HA ALA 96 + HG2 GLU 93 far 0 65 0 - 7.6-11.4 HA PRO 43 + HG3 GLU 285 far 0 75 0 - 8.0-89.7 HA ALA 39 + HG3 GLU 285 far 0 73 0 - 9.4-92.9 Violated in 19 structures by 3.64 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 12 assignments used, quality = 0.77: * HB3 GLU 93 + HG2 GLU 93 OK 67 94 100 71 2.4-3.0 3.0=52, 3.0/234=25, 295/5.0=11, 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 90 - HG3 GLU 85 far 0 51 0 - 3.8-17.5 HB2 GLU 85 - HG2 GLU 93 far 0 71 0 - 4.2-25.3 HG3 PRO 43 - HG3 GLU 285 far 0 54 0 - 4.5-87.2 HB3 GLU 91 - HG2 GLU 93 far 0 87 0 - 4.8-9.5 HG2 PRO 37 - HG3 GLU 285 far 0 60 0 - 5.8-86.5 HB3 PRO 43 - HG3 GLU 285 far 0 62 0 - 6.0-88.5 HB3 GLU 93 - HG3 GLU 85 far 0 77 0 - 6.1-26.9 HB3 GLU 90 - HG2 GLU 93 far 0 66 0 - 6.7-13.8 HB3 GLU 91 - HG3 GLU 85 far 0 70 0 - 8.8-20.7 HG3 ARG 78 - HG3 GLU 85 far 0 66 0 - 9.4-18.4 Violated in 1 structures by 0.00 A. Peak 571 from c13no.peaks (1.98, 2.30, 36.44 ppm; 2.40 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 37 + HG3 GLU 285 far 0 81 0 - 5.3-87.1 HB3 ARG 78 + HG3 GLU 85 far 0 61 0 - 8.4-17.3 Violated in 20 structures by 10.52 A. Peak 572 from c13no.peaks (4.38, 2.28, 36.37 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 90 + HG2 GLU 93 far 0 60 0 - 6.4-13.6 HA PRO 86 + HG2 GLU 93 far 0 43 0 - 7.3-23.2 Violated in 20 structures by 5.60 A. Peak 573 from c13no.peaks (4.21, 2.30, 36.47 ppm; 3.54 A): 2 out of 10 assignments used, quality = 0.53: HA ARG 94 + HG2 GLU 93 OK 38 98 55 71 3.0-6.5 5.4/234=26, ~173=20, 3.0/180=20, 683/3.0=19...(7) HA ALA 92 + HG2 GLU 93 OK 25 95 45 58 3.2-6.6 5.3/234=26, 3.6/1841=17, 5.8/570=15, 7.4=11 HA VAL 84 - HG3 GLU 85 poor 14 48 30 - 3.4-6.7 HA ALA 95 - HG2 GLU 93 far 4 84 5 - 3.8-8.2 HA GLN 89 - HG2 GLU 93 far 2 78 3 - 4.3-15.5 HA GLN 89 - HG3 GLU 85 far 0 63 0 - 6.7-14.8 HA ALA 95 - HG3 GLU 85 far 0 69 0 - 7.0-30.3 HA ALA 92 - HG3 GLU 85 far 0 81 0 - 7.1-22.9 HA VAL 84 - HG2 GLU 93 far 0 60 0 - 9.2-28.4 HA ARG 94 - HG3 GLU 85 far 0 85 0 - 9.3-29.0 Violated in 12 structures by 0.05 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 1 assignment used, quality = 0.86: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 100 100 2.0-3.8 3.6=100 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 4 assignments used, quality = 0.97: * HA GLN 81 + HG3 GLN 81 OK 97 97 100 100 2.0-3.8 3.9=96, 2214/1.8=70, 2.9/512=55, 2217/3.4=48...(8) HA ARG 78 - HG3 GLN 81 poor 17 62 88 31 2.0-4.9 2589/3.0=14, 2427/2210=12, 2214/1.8=8, 538/5.3=2 HA LYS 80 - HG3 GLN 81 far 0 72 0 - 5.6-7.2 HA ALA 55 - HG3 GLN 81 far 0 88 0 - 7.9-23.8 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 2 assignments used, quality = 0.91: * HG2 GLN 81 + HG3 GLN 81 OK 91 91 100 100 1.8-1.8 1.8=100 HG3 GLN 89 - HG3 GLN 81 far 0 92 0 - 9.0-23.3 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 2 assignments used, quality = 0.93: * HB3 GLN 81 + HG3 GLN 81 OK 93 93 100 100 2.2-2.9 3.0=100 HB3 PRO 86 - HG3 GLN 81 far 0 54 0 - 4.6-18.8 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 1 assignment used, quality = 0.00: HB3 PRO 86 + HG3 GLN 81 far 0 86 0 - 4.6-18.8 Violated in 20 structures by 8.34 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 4 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 - HG2 GLN 89 far 0 97 0 - 5.6-9.1 HG2 GLU 91 - HG3 GLN 89 far 0 97 0 - 6.3-10.3 HG3 GLN 81 - HG3 GLN 89 far 0 97 0 - 9.0-23.3 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 2 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 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 2 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 96 - HB VAL 302 far 0 67 0 - 10.0-76.1 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 2 assignments used, quality = 0.97: * HG3 MET 98 + HB3 MET 98 OK 97 97 100 100 2.7-3.0 3.0=100 HG3 MET 98 - HB3 MET 298 far 0 97 0 - 8.4-98.8 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 3 assignments used, quality = 0.00: HG2 GLU 91 + HB3 MET 98 far 2 81 3 - 4.1-21.7 HG3 GLN 81 + HB VAL 84 far 1 48 3 - 5.6-12.6 HG2 GLU 91 + HB VAL 84 far 0 46 0 - 8.0-22.6 Violated in 20 structures by 3.69 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 6 assignments used, quality = 0.73: * HA VAL 84 + HB VAL 84 OK 73 73 100 100 2.3-3.0 3.0=100 HA ALA 95 - HB3 MET 98 far 0 88 0 - 6.1-11.6 HA ARG 94 - HB3 MET 98 far 0 63 0 - 6.6-15.2 HA GLN 89 - HB VAL 84 far 0 67 0 - 8.3-15.8 HA GLN 89 - HB3 MET 98 far 0 92 0 - 8.5-28.7 HA ALA 95 - HB3 MET 298 far 0 88 0 - 8.7-91.5 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 3 assignments used, quality = 0.71: * HA PRO 43 + HB2 PRO 43 OK 71 71 100 100 2.3-2.7 2.3=100 HA ALA 39 - HB2 PRO 43 far 0 85 0 - 7.5-13.1 HA GLU 40 - HB2 PRO 43 far 0 95 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 628 from c13no.peaks (3.86, 2.32, 32.41 ppm; 3.27 A): 3 out of 6 assignments used, quality = 0.92: * HD3 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.0-3.0 3.0=100 HD2 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.9-3.9 3.0=100 HD2 PRO 43 + HB2 PRO 43 OK 43 43 100 100 3.9-4.0 3.0=100 HD2 PRO 43 - HB2 PRO 37 poor 14 48 30 - 2.4-16.9 HD3 PRO 37 - HB2 PRO 43 far 3 56 5 - 2.8-17.0 HD2 PRO 37 - HB2 PRO 43 far 1 56 3 - 4.0-17.1 Violated in 0 structures by 0.00 A. Peak 630 from c13no.peaks (3.66, 2.31, 32.37 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.50: HD3 PRO 43 + HB2 PRO 37 OK 50 61 85 98 1.9-15.5 2.3/763=89, ~760=37, 1.8/398=33, 404/2.3=29...(7) HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 8.1-17.5 Violated in 7 structures by 2.64 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 10 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 65 79 83 99 2.0-17.1 763=97, 760/2.3=35, 2.3/630=27, 2.3/398=13...(7) 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 2.3-2.7 2.3=100 HB3 PRO 43 - HB2 PRO 37 far 10 81 13 - 2.0-18.4 HG2 PRO 37 - HB2 PRO 43 far 0 50 0 - 4.5-17.8 HB2 GLU 85 - HB2 PRO 237 far 0 79 0 - 5.5-85.0 HB3 GLU 91 - HB2 PRO 37 far 0 81 0 - 8.4-60.3 HG3 PRO 46 - HB2 PRO 43 far 0 49 0 - 8.8-13.0 HB2 GLU 85 - HB2 PRO 243 far 0 49 0 - 8.9-85.3 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 8 assignments used, quality = 0.79: * HG3 PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-2.3 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 far 4 38 10 - 2.9-18.4 HG3 PRO 37 - HB2 PRO 43 far 0 53 0 - 3.4-18.4 HB3 GLU 85 - HB2 PRO 237 far 0 62 0 - 6.4-85.5 HB2 GLU 40 - HB2 PRO 37 far 0 53 0 - 7.7-11.7 HB2 GLU 40 - HB2 PRO 43 far 0 38 0 - 8.9-12.6 HB3 GLU 85 - HB2 PRO 243 far 0 46 0 - 9.0-85.8 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (3.87, 1.94, 32.40 ppm; 3.82 A): 0 out of 9 assignments used, quality = 0.00: HA LEU 79 + HB2 LYS 80 far 0 57 0 - 5.5-5.9 HA LEU 79 + HB3 LYS 80 far 0 57 0 - 5.5-6.6 HB3 SER 88 + HB3 LYS 80 far 0 52 0 - 8.6-18.3 HD2 PRO 37 + HB3 LYS 280 far 0 53 0 - 8.9-89.3 HD3 PRO 37 + HB3 LYS 280 far 0 53 0 - 8.9-88.8 HA THR 64 + HB2 LYS 80 far 0 46 0 - 9.0-21.8 HA THR 64 + HB2 LYS 73 far 0 80 0 - 9.2-17.8 HB3 SER 88 + HB2 LYS 73 far 0 88 0 - 9.3-29.8 HB3 SER 88 + HB2 LYS 80 far 0 52 0 - 9.9-19.8 Violated in 20 structures by 1.47 A. Peak 637 from c13no.peaks (2.04, 1.94, 32.35 ppm; 2.40 A): 0 out of 13 assignments used, quality = 0.00: HB2 GLU 85 + HB3 LYS 80 far 1 54 3 - 3.2-13.9 HB2 GLU 85 + HB2 LYS 80 far 0 54 0 - 4.5-14.0 HG3 ARG 78 + HB3 LYS 80 far 0 62 0 - 6.1-9.3 HG3 ARG 78 + HB2 LYS 80 far 0 62 0 - 6.4-7.7 HB3 GLU 90 + HB3 LYS 80 far 0 50 0 - 7.2-23.1 HB3 GLU 91 + HB3 LYS 80 far 0 64 0 - 7.8-27.7 HB3 GLU 93 + HB2 LYS 73 far 0 66 0 - 8.1-39.9 HG3 ARG 78 + HB2 LYS 73 far 0 71 0 - 8.2-9.7 HG3 ARG 78 + HB3 LYS 73 far 0 41 0 - 8.3-9.7 HB3 GLU 90 + HB2 LYS 80 far 0 50 0 - 8.9-23.9 HB3 GLU 91 + HB3 LYS 73 far 0 43 0 - 8.9-35.6 HB3 GLU 91 + HB2 LYS 80 far 0 64 0 - 9.4-27.9 HB3 GLU 93 + HB3 LYS 73 far 0 37 0 - 9.5-41.2 Violated in 20 structures by 3.53 A. Peak 638 from c13no.peaks (4.43, 1.93, 32.36 ppm; 3.01 A): 0 out of 18 assignments used, quality = 0.00: HA ARG 71 + HB3 LYS 76 far 1 57 3 - 2.9-10.6 HA SER 72 + HB3 LYS 76 far 1 30 3 - 3.8-8.5 HA SER 72 + HB2 LYS 73 far 0 35 0 - 4.5-5.9 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 83 + HB3 LYS 80 far 0 56 0 - 5.4-7.4 HA SER 83 + HB2 LYS 80 far 0 56 0 - 5.4-8.0 HA PRO 86 + HB2 LYS 80 far 0 52 0 - 6.0-15.9 HA ARG 71 + HB3 LYS 73 far 0 69 0 - 6.5-8.7 HA ARG 71 + HB2 LYS 73 far 0 65 0 - 6.6-8.8 HA ARG 71 + HB2 LYS 80 far 0 89 0 - 7.0-16.1 HA ARG 71 + HB3 LYS 77 far 0 40 0 - 7.3-12.9 HA SER 72 + HB3 LYS 77 far 0 20 0 - 7.3-9.9 HA PRO 86 + HB3 LYS 77 far 0 20 0 - 7.8-21.2 HA PRO 86 + HB3 LYS 76 far 0 30 0 - 8.0-20.0 HA ARG 71 + HB3 LYS 80 far 0 89 0 - 8.7-17.6 HA SER 83 + HB3 LYS 76 far 0 33 0 - 8.8-13.1 HA SER 72 + HB2 LYS 80 far 0 52 0 - 9.2-13.4 Violated in 19 structures by 1.18 A. Peak 639 from c13no.peaks (4.03, 1.91, 32.51 ppm; 2.99 A): 2 out of 9 assignments used, quality = 0.99: * HA LYS 73 + HB3 LYS 73 OK 99 100 100 99 2.4-3.0 3.0=99 HA LYS 77 + HB2 LYS 80 OK 35 79 100 44 2.1-3.6 2266=26, 547/4.0=16, 2266/1.8=5, 2691/3.8=4 HA LYS 77 - HB3 LYS 80 poor 10 79 33 39 2.5-5.2 2266/1.8=18, 547/4.0=16, 2266=8, 2691/3.8=4 HA LYS 73 - HB3 LYS 76 far 7 93 8 - 3.4-5.1 HA LYS 77 - HB3 LYS 76 far 0 93 0 - 3.9-5.7 HA LYS 77 - HB3 LYS 73 far 0 100 0 - 5.5-8.1 HA LYS 73 - HB2 LYS 80 far 0 79 0 - 6.7-10.3 HA3 GLY 97 - HB3 LYS 73 far 0 80 0 - 7.6-51.4 HA LYS 73 - HB3 LYS 80 far 0 79 0 - 7.7-12.0 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 5 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 - HB2 LYS 80 far 1 45 3 - 4.1-6.7 HA LYS 76 - HB3 LYS 67 far 0 63 0 - 4.7-13.2 HA LYS 76 - HB3 LYS 80 far 0 45 0 - 5.1-7.8 HA LYS 76 - HB3 LYS 73 far 0 46 0 - 7.1-8.5 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): 5 out of 28 assignments used, quality = 0.99: HE3 LYS 80 + HB2 LYS 80 OK 85 93 93 98 3.6-5.5 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(15) * HE3 LYS 80 + HB3 LYS 80 OK 73 93 80 99 2.3-5.5 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(17) HE3 LYS 76 + HB3 LYS 76 OK 65 66 100 98 1.8-5.1 4.8=70, 2261/4.5=34, ~2683=29, 203/6.0=29...(14) HE3 LYS 67 + HB3 LYS 67 OK 36 46 85 93 2.3-5.5 4.9=67, ~714=32, ~1234=30, 1229/3.0=26...(10) HB2 HIS 75 + HB3 LYS 76 OK 32 69 55 86 4.4-6.8 2028/3.7=51, 6.9=24, 2645/3.0=20, 835/4.5=18...(9) HE3 LYS 80 - HB3 LYS 76 poor 18 91 20 - 4.1-8.1 HE3 LYS 76 - HB3 LYS 73 poor 15 72 90 24 2.6-5.5 ~2682=18, ~2282=6 HE3 LYS 76 - HB2 LYS 80 far 9 68 13 - 4.7-7.0 HG SER 63 - HB3 LYS 67 poor 5 34 65 22 3.2-7.4 824/2.9=13, 8.4/1512=5, ~826=4, ~830=2 HE3 LYS 67 - HB3 LYS 73 far 2 92 3 - 4.3-15.0 HE3 LYS 67 - HB2 LYS 80 far 2 88 3 - 5.2-18.6 HE3 LYS 76 - HB3 LYS 67 far 1 33 3 - 4.7-13.7 HE3 LYS 67 - HB3 LYS 76 lone 0 87 30 1 2.0-12.9 HB2 HIS 75 - HB3 LYS 67 far 0 34 0 - 5.3-9.7 HE3 LYS 76 - HB3 LYS 80 far 0 68 0 - 5.3-8.6 HG SER 63 - HB3 LYS 76 far 0 69 0 - 6.0-17.1 HE3 LYS 80 - HB3 LYS 67 far 0 49 0 - 6.3-18.4 HB2 HIS 75 - HB3 LYS 73 far 0 74 0 - 6.5-8.5 HE3 LYS 67 - HB3 LYS 80 far 0 88 0 - 6.8-19.0 HD2 ARG 94 - HB3 LYS 73 far 0 72 0 - 7.2-43.5 HE3 LYS 80 - HB3 LYS 73 far 0 96 0 - 7.9-11.9 HB2 HIS 75 - HB2 LYS 80 far 0 70 0 - 8.1-10.4 HD2 ARG 94 - HB3 LYS 67 far 0 33 0 - 8.4-51.7 HG SER 63 - HB2 LYS 80 far 0 70 0 - 8.6-20.9 HB2 HIS 75 - HB3 LYS 80 far 0 70 0 - 8.9-12.1 HG SER 63 - HB3 LYS 73 far 0 74 0 - 9.1-19.3 HG SER 63 - HB3 LYS 80 far 0 70 0 - 9.4-22.3 HD2 ARG 94 - HB3 LYS 76 far 0 66 0 - 9.5-41.1 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 6 assignments used, quality = 0.00: HG3 GLU 85 + HB3 LYS 80 far 2 86 3 - 3.2-13.8 HG3 GLU 85 + HB2 LYS 80 far 0 86 0 - 4.5-14.7 HG3 GLU 85 + HB3 LYS 77 far 0 40 0 - 8.1-18.5 HG3 GLU 85 + HB3 LYS 76 far 0 54 0 - 8.7-18.0 HG2 GLU 93 + HB2 LYS 73 far 0 62 0 - 9.1-38.1 HG2 GLU 93 + HB3 LYS 80 far 0 92 0 - 9.8-30.3 Violated in 20 structures by 5.05 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 31 assignments used, quality = 0.98: * HG3 LYS 76 + HB3 LYS 76 OK 87 92 100 95 2.2-3.0 3.0=78, 169/3.0=29, 1922/3.7=18, ~170=16...(14) HG3 LYS 73 + HB3 LYS 73 OK 55 59 100 94 2.7-2.9 2.9=81, 3.0/1436=22, 4.2/1440=17, 310/4.2=12...(10) HD3 LYS 76 + HB3 LYS 76 OK 53 89 75 79 2.7-3.7 3.8=35, 828/3.0=20, ~2683=14, ~1447=12...(13) HD3 LYS 67 + HB3 LYS 67 OK 26 45 70 81 2.1-4.1 3.5=46, 714/3.0=23, 1980/3.9=12, ~162=10...(11) HD3 LYS 67 - HB3 LYS 76 poor 16 79 20 - 2.0-11.9 HD3 LYS 80 - HB2 LYS 80 poor 16 26 83 73 2.2-4.1 3.8=37, 218/3.0=21, 2338/4.0=10, ~216=8...(13) HD3 LYS 80 - HB3 LYS 80 poor 6 26 25 - 2.2-4.1 HD3 LYS 80 - HB3 LYS 76 far 3 57 5 - 2.5-8.4 HG3 LYS 76 - HB3 LYS 73 far 2 68 3 - 3.6-6.4 HD3 LYS 76 - HB2 LYS 80 far 0 45 0 - 3.6-9.4 HD3 LYS 76 - HB3 LYS 67 far 0 53 0 - 3.9-13.7 HD3 LYS 76 - HB3 LYS 73 far 0 65 0 - 4.0-6.7 HG3 LYS 76 - HB2 LYS 80 far 0 47 0 - 4.1-8.6 HG3 LYS 76 - HB3 LYS 67 far 0 56 0 - 4.7-11.5 HG3 LYS 76 - HB3 LYS 80 far 0 47 0 - 4.7-9.8 HG3 LYS 73 - HB3 LYS 67 far 0 48 0 - 4.8-13.3 HD3 LYS 76 - HB3 LYS 80 far 0 45 0 - 4.9-10.8 HG2 ARG 71 - HB3 LYS 76 far 0 88 0 - 5.5-12.9 HG3 LYS 73 - HB3 LYS 76 far 0 82 0 - 5.7-7.4 HG2 ARG 71 - HB3 LYS 67 far 0 52 0 - 5.7-11.1 HD3 LYS 80 - HB3 LYS 73 far 0 39 0 - 6.3-12.4 HD3 LYS 67 - HB2 LYS 80 far 0 38 0 - 6.5-17.1 HD3 LYS 67 - HB3 LYS 73 far 0 56 0 - 6.6-13.5 HD3 LYS 80 - HB3 LYS 67 far 0 31 0 - 7.1-18.6 HD3 LYS 67 - HB3 LYS 80 far 0 38 0 - 7.8-17.3 HG2 ARG 71 - HB3 LYS 73 far 0 64 0 - 7.8-11.7 HG2 ARG 71 - HB2 LYS 80 far 0 44 0 - 7.9-18.8 HB2 LEU 54 - HB3 LYS 76 far 0 85 0 - 8.2-16.0 HG3 LYS 73 - HB2 LYS 80 far 0 40 0 - 9.3-12.7 HG2 ARG 71 - HB3 LYS 80 far 0 44 0 - 9.3-20.2 HG3 LYS 73 - HB3 LYS 80 far 0 40 0 - 9.7-14.3 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 31 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 85 85 100 99 2.4-2.8 2.9=99, 2206/4.0=11, ~729=11, ~218=11...(10) HG3 LYS 80 + HB2 LYS 80 OK 85 85 100 99 2.2-3.0 2.9=99, 2206/4.0=11, ~729=11, ~218=11...(9) HG2 LYS 76 + HB3 LYS 76 OK 77 78 100 99 2.2-3.0 3.0=94, 827/3.0=27, 612/3.7=25, ~169=19...(15) HD2 LYS 80 + HB3 LYS 80 OK 77 92 98 86 2.1-3.8 3.8=44, 543/4.0=22, ~729=18, ~2686=18...(13) HG2 LYS 80 + HB3 LYS 80 OK 75 75 100 99 2.2-3.0 2.9=99, ~729=11, ~218=11, 4.6/540=11...(10) HG2 LYS 80 + HB2 LYS 80 OK 75 75 100 99 2.4-2.8 2.9=99, ~729=11, ~218=11, 4.6/540=11...(9) HD2 LYS 80 + HB2 LYS 80 OK 63 92 80 85 2.0-4.1 3.8=44, 543/4.0=22, ~729=18, ~2686=18...(12) HG3 LYS 67 + HB3 LYS 67 OK 47 47 100 100 2.3-3.0 2.9=98, 830/3.0=26, ~1235=18, 1928/3.9=16...(13) HD2 LYS 80 - HB3 LYS 76 far 9 85 10 - 2.6-7.1 HG2 LYS 80 - HB3 LYS 76 far 5 68 8 - 3.5-8.1 HG2 LYS 76 - HB3 LYS 73 far 4 79 5 - 3.7-7.0 HG3 LYS 67 - HB3 LYS 76 far 4 78 5 - 3.1-13.1 HG3 LYS 80 - HB3 LYS 76 far 4 78 5 - 3.3-8.5 HG2 LYS 76 - HB3 LYS 67 far 1 47 3 - 3.5-11.9 HG2 LYS 76 - HB2 LYS 80 far 0 85 0 - 4.9-7.9 HG2 LYS 76 - HB3 LYS 80 far 0 85 0 - 6.2-9.5 QB ALA 96 - HB3 LYS 73 far 0 79 0 - 6.4-39.4 HG2 LYS 80 - HB3 LYS 73 far 0 69 0 - 6.6-11.3 HG3 LYS 67 - HB3 LYS 73 far 0 79 0 - 6.6-14.4 HD2 LYS 80 - HB3 LYS 73 far 0 86 0 - 7.4-11.9 HG3 LYS 80 - HB3 LYS 73 far 0 79 0 - 7.4-12.6 HD2 LYS 80 - HB3 LYS 67 far 0 53 0 - 7.6-17.5 HG3 LYS 67 - HB2 LYS 80 far 0 85 0 - 7.9-18.3 HG2 LYS 80 - HB3 LYS 67 far 0 40 0 - 8.0-19.4 HG3 LYS 80 - HB3 LYS 67 far 0 47 0 - 8.6-19.5 QB ALA 92 - HB3 LYS 73 far 0 50 0 - 8.8-31.1 QB ALA 92 - HB3 LYS 80 far 0 55 0 - 8.9-24.0 HG3 LYS 67 - HB3 LYS 80 far 0 85 0 - 9.2-19.0 HG12 ILE 61 - HB3 LYS 67 far 0 58 0 - 9.7-12.8 QB ALA 92 - HB2 LYS 80 far 0 55 0 - 9.8-24.2 QB ALA 92 - HB3 LYS 67 far 0 28 0 - 9.9-36.3 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 1 assignment used, quality = 0.00: HA3 GLY 48 + HB2 PRO 37 far 0 45 0 - 8.1-15.9 Violated in 20 structures by 9.23 A. Peak 653 from c13no.peaks (3.67, 2.31, 32.31 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.63: HD3 PRO 43 + HB2 PRO 37 OK 63 75 85 99 1.9-15.5 2.3/763=91, ~760=41, 404/2.3=40, 1.8/398=34...(8) HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 8.1-17.5 Violated in 5 structures by 2.60 A. Peak 654 from c13no.peaks (1.81, 2.23, 32.16 ppm; 2.64 A): 1 out of 2 assignments used, quality = 0.99: * HG2 PRO 86 + HB3 PRO 86 OK 99 99 100 100 2.3-3.0 2.3=100 HB3 LEU 82 - HB3 PRO 86 far 0 67 0 - 5.7-16.7 Violated in 12 structures by 0.21 A. Peak 655 from c13no.peaks (4.12, 1.94, 32.26 ppm; 3.75 A): 2 out of 13 assignments used, quality = 0.82: HA LYS 80 + HB2 LYS 80 OK 57 57 100 100 2.3-3.0 3.0=100 HA LYS 80 + HB3 LYS 80 OK 57 57 100 100 2.4-3.0 3.0=100 HA GLN 81 - HB3 LYS 80 poor 18 35 88 60 3.9-4.7 6.0=24, ~511=18, 2.9/511=16, ~515=11...(6) HA GLN 81 - HB2 LYS 80 poor 13 35 38 - 4.1-5.6 HA ARG 78 - HB2 LYS 80 far 6 59 10 - 4.5-6.6 HA ARG 78 - HB3 LYS 80 far 0 59 0 - 4.9-6.9 HA ALA 55 - HB2 LYS 73 far 0 53 0 - 7.3-19.6 HA HIS 75 - HB2 LYS 73 far 0 58 0 - 7.4-8.4 HA HIS 75 - HB2 LYS 80 far 0 54 0 - 7.7-9.3 HA HIS 75 - HB3 LYS 80 far 0 54 0 - 8.1-10.8 HA ARG 78 - HB2 LYS 73 far 0 64 0 - 9.0-11.6 HA LYS 80 - HB2 LYS 73 far 0 62 0 - 9.5-14.1 HA GLU 91 - HB3 LYS 80 far 0 43 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 656 from c13no.peaks (3.78, 1.92, 32.25 ppm; 3.31 A): 1 out of 24 assignments used, quality = 0.59: * HA LYS 67 + HB3 LYS 67 OK 59 59 100 100 2.4-3.0 3.0=100 HB3 SER 63 - HB3 LYS 67 far 5 65 8 - 4.1-7.4 HA LYS 67 - HB3 LYS 76 far 5 61 8 - 3.9-12.0 HA SER 63 - HB3 LYS 67 far 2 39 5 - 4.2-6.6 HA THR 68 - HB3 LYS 67 far 2 35 5 - 4.1-5.7 HA PHE 70 - HB3 LYS 76 far 0 49 0 - 5.4-10.4 HA THR 68 - HB3 LYS 76 far 0 37 0 - 5.6-14.3 HA PHE 70 - HB3 LYS 67 far 0 47 0 - 6.7-8.1 HB3 SER 63 - HB3 LYS 76 far 0 67 0 - 6.8-17.9 HA LYS 67 - HB2 LYS 73 far 0 29 0 - 6.8-12.9 HA PHE 70 - HB3 LYS 77 far 0 57 0 - 7.4-12.4 HA SER 63 - HB3 LYS 76 far 0 40 0 - 7.4-16.7 HA LYS 67 - HB3 LYS 73 far 0 53 0 - 7.7-12.7 HA PHE 70 - HB3 LYS 73 far 0 41 0 - 7.7-11.0 HA PHE 70 - HB2 LYS 73 far 0 22 0 - 7.7-10.8 HA THR 68 - HB3 LYS 73 far 0 31 0 - 8.0-13.5 HB3 SER 63 - HB2 LYS 73 far 0 32 0 - 8.1-19.4 HA THR 68 - HB3 LYS 77 far 0 43 0 - 8.4-17.1 HB3 SER 63 - HB2 LYS 80 far 0 99 0 - 8.9-21.6 HA THR 68 - HB2 LYS 80 far 0 63 0 - 9.1-19.2 HB3 SER 63 - HB3 LYS 80 far 0 99 0 - 9.4-23.1 HA LYS 67 - HB2 LYS 80 far 0 94 0 - 9.6-15.9 HB3 SER 63 - HB3 LYS 73 far 0 58 0 - 9.7-19.7 HA LYS 67 - HB3 LYS 77 far 0 71 0 - 9.8-15.3 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 2 assignments used, quality = 0.58: * HD3 ARG 71 + HB2 ARG 71 OK 58 58 100 100 2.0-3.8 3.7=100 HD3 ARG 78 - HB2 ARG 71 far 0 60 0 - 7.5-15.3 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 3 assignments used, quality = 0.75: * HA CYS 56 + HB3 CYS 56 OK 75 75 100 100 2.4-3.0 3.0=100 HB2 SER 72 - HB3 CYS 56 far 0 69 0 - 6.6-15.6 HB3 SER 72 - HB3 CYS 56 far 0 80 0 - 7.6-15.9 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 6 assignments used, quality = 0.92: * HA HIS 75 + HB2 HIS 75 OK 92 92 100 100 2.3-3.0 3.0=100 HB THR 68 - HB2 HIS 75 far 0 61 0 - 6.7-11.4 HA ARG 78 - HB2 HIS 75 far 0 78 0 - 7.6-8.8 HA ALA 55 - HB2 HIS 75 far 0 51 0 - 8.9-13.0 HA LEU 54 - HB2 HIS 75 far 0 58 0 - 9.4-14.2 HA LYS 80 - HB2 HIS 75 far 0 70 0 - 9.8-11.9 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 3 assignments used, quality = 0.55: * HA CYS 56 + HB2 CYS 56 OK 55 55 100 100 2.3-3.0 3.0=100 HB2 SER 72 - HB2 CYS 56 far 0 39 0 - 8.3-13.9 HB3 SER 72 - HB2 CYS 56 far 0 49 0 - 9.4-14.5 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 1 assignment used, quality = 0.00: HA ASP 74 + HB2 ARG 71 far 3 70 5 - 4.3-11.7 Violated in 20 structures by 6.58 A. Peak 679 from c13no.peaks (4.28, 2.01, 30.73 ppm; 3.57 A): 1 out of 4 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 far 0 61 0 - 4.6-6.5 HA PRO 43 - HB3 GLU 40 far 0 86 0 - 7.3-11.4 HA ALA 96 - HB3 GLU 240 far 0 54 0 - 8.1-65.4 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 14 assignments used, quality = 0.71: HA ALA 92 + HB3 GLU 91 OK 36 75 75 65 3.7-4.4 2.9/51=39, ~50=18, 6.1=17, 5.4/238=11 HA ARG 94 + HB3 GLU 93 OK 34 91 45 82 3.8-5.7 3.0/173=49, 573/3.0=30, 6.1=17, 6.2/295=16...(7) HA GLN 89 + HB3 GLU 90 OK 32 38 100 85 3.8-3.9 2504=67, 2421/4.5=33, 3.6/202=29, 2563/7.6=3 HA ALA 92 - HB3 GLU 93 poor 20 88 23 - 3.8-5.9 HA ALA 95 - HB3 GLU 91 far 3 63 5 - 3.7-12.7 HA GLN 89 - HB3 GLU 93 far 2 70 3 - 4.1-13.9 HA ALA 95 - HB3 GLU 93 far 0 76 0 - 4.6-8.4 HA ALA 95 - HB3 GLU 90 far 0 42 0 - 4.8-16.4 HA GLN 89 - HB3 GLU 91 far 0 57 0 - 5.7-7.5 HA ARG 94 - HB3 GLU 91 far 0 78 0 - 6.5-10.9 HA ALA 92 - HB3 GLU 90 far 0 51 0 - 6.8-9.2 HA ARG 94 - HB3 GLU 90 far 0 54 0 - 7.1-14.5 HA VAL 84 - HB3 GLU 90 far 0 28 0 - 8.4-17.8 HA VAL 84 - HB3 GLU 93 far 0 53 0 - 9.8-27.4 Violated in 11 structures by 0.06 A. Peak 684 from c13no.peaks (1.72, 1.86, 30.62 ppm; 2.40 A): 2 out of 15 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 78 2.2-3.0 3.0=52, 1601/3.0=18, 1602/3.8=13, ~1600=13...(8) HD3 LYS 67 - HB3 HIS 75 far 0 45 0 - 3.5-10.7 HD3 LYS 76 - HB3 HIS 75 far 0 32 0 - 3.6-8.6 HG2 ARG 71 - HB3 HIS 75 far 0 33 0 - 4.7-10.0 HD3 LYS 67 - HB3 ARG 71 far 0 57 0 - 4.8-11.3 HD3 LYS 76 - HB3 ARG 71 far 0 40 0 - 5.8-11.6 HD3 LYS 77 - HB3 ARG 71 far 0 79 0 - 6.2-15.2 HD3 LYS 80 - HB3 ARG 71 far 0 73 0 - 6.7-18.3 HD3 LYS 80 - HB3 HIS 75 far 0 59 0 - 7.0-12.8 HD3 LYS 77 - HB3 HIS 75 far 0 65 0 - 7.5-10.4 HD3 LYS 67 - HB3 ARG 94 far 0 79 0 - 7.6-45.6 HD3 LYS 76 - HB3 ARG 94 far 0 59 0 - 8.3-41.3 HG LEU 54 - HB3 HIS 75 far 0 40 0 - 8.3-14.5 HD3 LYS 80 - HB3 ARG 94 far 0 96 0 - 8.4-32.5 Violated in 0 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 3 assignments used, quality = 0.00: HA ALA 96 + HB3 GLU 91 far 2 45 5 - 5.0-16.2 HA ALA 96 + HB3 GLU 90 far 0 33 0 - 5.9-19.9 HA ALA 96 + HB3 GLU 93 far 0 38 0 - 6.7-11.2 Violated in 20 structures by 4.19 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 6 assignments used, quality = 0.00: HA ALA 96 + HB3 GLU 91 far 0 57 0 - 5.0-16.2 HA ALA 96 + HB3 GLU 90 far 0 69 0 - 5.9-19.9 HA LEU 82 + HB3 GLU 90 far 0 93 0 - 6.1-22.1 HA GLU 40 + HB3 GLU 90 far 0 91 0 - 7.3-54.4 HA LEU 82 + HB3 GLU 91 far 0 81 0 - 9.1-26.3 HA ALA 39 + HB3 GLU 90 far 0 75 0 - 9.9-58.2 Violated in 20 structures by 6.46 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 1 assignment used, quality = 0.97: * HE3 LYS 73 + HD3 LYS 73 OK 97 97 100 100 2.2-3.0 3.0=100 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 13 assignments used, quality = 0.65: * HA LYS 67 + HD3 LYS 67 OK 65 65 100 100 2.0-4.1 1234=71, 162/2.9=64, 1235/2.9=57, 3.0/1980=38...(16) HA THR 68 - HD3 LYS 67 poor 12 39 30 - 3.5-7.5 HA LYS 67 - HD3 LYS 76 far 9 90 10 - 3.2-12.6 HB3 SER 63 - HD3 LYS 67 far 4 71 5 - 4.3-8.8 HA THR 68 - HD3 LYS 76 far 3 59 5 - 4.3-14.0 HA SER 63 - HD3 LYS 67 far 0 43 0 - 4.7-8.2 HB3 SER 63 - HD3 LYS 76 far 0 96 0 - 5.9-16.9 HA PHE 70 - HD3 LYS 76 far 0 76 0 - 6.1-11.4 HA PHE 70 - HD3 LYS 67 far 0 52 0 - 6.3-8.8 HA SER 63 - HD3 LYS 76 far 0 64 0 - 7.4-17.3 HA PHE 70 - HD3 LYS 77 far 0 60 0 - 9.1-14.7 HB3 SER 63 - HD3 LYS 77 far 0 80 0 - 9.6-22.1 HA LYS 67 - HD3 LYS 77 far 0 74 0 - 9.9-16.4 Violated in 14 structures by 0.07 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 1 assignment used, quality = 0.00: HB3 GLN 89 + HB3 ARG 78 far 0 57 0 - 9.4-26.5 Violated in 20 structures by 18.07 A. Peak 727 from c13no.peaks (4.30, 1.71, 29.32 ppm; 3.92 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 82 + HD3 LYS 80 far 0 96 0 - 6.5-10.0 Violated in 20 structures by 5.07 A. Peak 729 from c13no.peaks (4.13, 1.71, 29.28 ppm; 3.82 A): 1 out of 16 assignments used, quality = 0.98: * HA LYS 80 + HD3 LYS 80 OK 98 99 100 99 2.1-3.8 218=85, 3.0/2338=43, ~543=36, 216/3.0=32...(14) HA GLN 81 - HD3 LYS 80 far 2 94 3 - 2.4-7.7 HA HIS 75 - HD3 LYS 67 far 1 55 3 - 3.8-12.6 HB THR 68 - HD3 LYS 67 far 0 81 0 - 5.0-8.4 HA ARG 78 - HD3 LYS 77 far 0 54 0 - 5.2-7.8 HA GLN 81 - HD3 LYS 77 far 0 50 0 - 6.0-10.3 HA ARG 78 - HD3 LYS 80 far 0 98 0 - 6.0-9.1 HA HIS 75 - HD3 LYS 77 far 0 37 0 - 6.5-8.9 HA LYS 80 - HD3 LYS 77 far 0 57 0 - 7.0-10.4 HB THR 64 - HD3 LYS 67 far 0 81 0 - 7.3-9.2 HA ALA 55 - HD3 LYS 77 far 0 57 0 - 7.5-21.1 HA HIS 75 - HD3 LYS 80 far 0 75 0 - 7.5-11.6 HA LYS 80 - HD3 LYS 67 far 0 80 0 - 7.5-17.4 HA GLU 91 - HD3 LYS 77 far 0 55 0 - 8.1-31.5 HA ARG 78 - HD3 LYS 67 far 0 77 0 - 8.6-17.9 HA LEU 50 - HD3 LYS 80 far 0 80 0 - 9.4-25.7 Violated in 2 structures by 0.01 A. Peak 730 from c13no.peaks (2.99, 1.71, 29.40 ppm; 2.99 A): 2 out of 17 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 77 far 5 63 8 - 3.0-6.8 HE3 LYS 76 - HD3 LYS 80 far 4 73 5 - 3.4-9.0 HG SER 63 - HD3 LYS 67 far 2 69 3 - 3.4-7.3 HE3 LYS 76 - HD3 LYS 67 far 2 67 3 - 3.7-12.2 HE3 LYS 80 - HD3 LYS 67 far 0 92 0 - 4.1-19.8 HE3 LYS 67 - HD3 LYS 80 far 0 93 0 - 5.0-22.0 HB2 HIS 75 - HD3 LYS 67 far 0 69 0 - 5.1-9.7 HE3 LYS 80 - HD3 LYS 77 far 0 87 0 - 5.3-11.1 HE3 LYS 67 - HD3 LYS 77 far 0 83 0 - 5.8-19.1 HG SER 63 - HD3 LYS 80 far 0 76 0 - 6.5-20.6 HB2 HIS 75 - HD3 LYS 80 far 0 76 0 - 7.3-12.0 HB2 HIS 75 - HD3 LYS 77 far 0 65 0 - 7.9-9.7 HD2 ARG 94 - HD3 LYS 67 far 0 67 0 - 8.7-49.1 HD2 ARG 52 - HD3 LYS 67 far 0 67 0 - 9.3-16.9 HD2 ARG 94 - HD3 LYS 77 far 0 63 0 - 9.4-39.8 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 17 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 73 98 100 74 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...(10) HG3 LYS 67 + HD3 LYS 67 OK 61 89 100 68 2.4-3.0 2.9=57, 830/1234=11, 2.9/1236=9, 1928/6.1=6 HG2 LYS 76 - HD3 LYS 67 far 4 59 8 - 2.2-11.1 HG3 LYS 80 - HD3 LYS 77 far 0 74 0 - 3.9-11.0 HG2 LYS 76 - HD3 LYS 80 far 0 70 0 - 4.2-9.0 HG2 LYS 76 - HD3 LYS 77 far 0 47 0 - 4.2-9.3 HD2 LYS 80 - HD3 LYS 77 far 0 76 0 - 4.4-10.0 HG2 LYS 80 - HD3 LYS 77 far 0 69 0 - 5.0-10.1 HG2 LYS 80 - HD3 LYS 67 far 0 84 0 - 5.2-18.7 HD2 LYS 80 - HD3 LYS 67 far 0 91 0 - 5.2-18.8 HG3 LYS 67 - HD3 LYS 80 far 0 98 0 - 5.5-21.3 HG3 LYS 80 - HD3 LYS 67 far 0 89 0 - 6.0-17.8 QB ALA 96 - HD3 LYS 77 far 0 74 0 - 8.5-34.7 HG3 LYS 67 - HD3 LYS 77 far 0 74 0 - 8.8-18.4 QB ALA 92 - HD3 LYS 77 far 0 56 0 - 9.9-29.2 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 2 assignments used, quality = 0.77: * HG3 GLN 81 + HB3 GLN 81 OK 77 77 100 100 2.2-2.9 3.0=100 HG2 GLU 91 - HB3 GLN 81 far 0 78 0 - 7.9-29.7 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 2 assignments used, quality = 0.97: * HA ARG 71 + HG3 ARG 71 OK 97 97 100 100 2.3-3.7 3.9=100 HA ASP 74 - HG3 ARG 71 far 0 69 0 - 7.0-12.4 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 3 assignments used, quality = 0.62: * HD3 ARG 71 + HG3 ARG 71 OK 62 62 100 100 2.2-3.0 2.8=100 HB3 CYS 56 - HG3 ARG 71 far 0 49 0 - 8.5-13.3 HD3 ARG 78 - HG3 ARG 71 far 0 64 0 - 8.5-16.1 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (4.14, 1.74, 27.87 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.96: * HA LEU 54 + HG LEU 54 OK 96 97 100 100 2.2-3.5 2517/2.1=83, 1354/2.1=70, 4.3=69, 3.0/1608=44...(7) HA ALA 55 - HG LEU 54 far 2 99 3 - 3.3-6.5 HA LYS 80 - HG LEU 54 far 0 90 0 - 8.4-23.1 HA LEU 50 - HG LEU 54 far 0 97 0 - 8.8-12.3 Violated in 0 structures by 0.00 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 - 8.7-9.9 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 3 assignments used, quality = 0.56: HA PRO 37 + HG3 PRO 43 OK 56 73 83 93 2.3-14.9 2.3/763=74, 404/2.3=46, ~630=24, ~653=23...(7) HA PHE 41 - HG3 PRO 43 far 0 48 0 - 4.9-9.2 HA SER 83 - HG3 PRO 243 far 0 45 0 - 9.1-86.2 Violated in 17 structures by 3.07 A. Peak 761 from c13no.peaks (3.87, 2.04, 27.56 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.55: * HD2 PRO 43 + HG3 PRO 43 OK 55 55 100 100 2.7-2.7 2.3=100 HD3 PRO 37 - HG3 PRO 43 poor 16 78 20 - 2.3-17.7 HD2 PRO 37 - HG3 PRO 43 far 2 78 3 - 3.8-17.7 Violated in 0 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 2 assignments used, quality = 0.46: HB2 PRO 37 + HG3 PRO 43 OK 46 74 83 76 2.0-17.1 2.3/760=36, 630/2.3=28, 632=26, 398/2.3=13...(7) HG3 GLU 85 - HG3 PRO 243 far 0 74 0 - 4.5-87.2 Reference assignment not found: HB3 PRO 43 - HG3 PRO 43 Violated in 17 structures by 3.38 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 2 assignments used, quality = 0.69: * HD3 PRO 43 + HG3 PRO 43 OK 69 69 100 100 2.3-2.3 2.3=100 HA3 GLY 49 - HG3 PRO 43 far 0 60 0 - 5.8-12.7 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.00: HG3 ARG 78 + HG3 ARG 71 far 0 58 0 - 7.2-14.4 Violated in 20 structures by 9.56 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 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG12 ILE 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 50 - HG12 ILE 61 far 0 92 0 - 6.7-11.4 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 2 assignments used, quality = 1.00: QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 3.0-3.2 3.2=100 HB2 LEU 66 - HG12 ILE 61 far 0 99 0 - 7.0-10.3 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 2 assignments used, quality = 0.00: HD3 PRO 46 + HG12 ILE 61 far 0 65 0 - 9.2-12.4 HD3 ARG 58 + HG12 ILE 61 far 0 35 0 - 9.8-13.6 Violated in 20 structures by 4.39 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 5 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 9 88 10 - 2.2-8.5 QB ALA 92 - HG2 ARG 94 far 9 58 15 - 2.1-7.3 HG3 LYS 67 - HG13 ILE 61 far 0 89 0 - 9.0-11.5 HG3 LYS 80 - HG2 ARG 94 far 0 88 0 - 9.5-31.5 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 3 assignments used, quality = 0.99: * QG2 ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.0-2.4 3.2=100 QB ALA 95 - HG2 ARG 94 poor 8 89 28 34 2.4-6.4 ~57=21, 6.4=17 HB2 LEU 66 - HG13 ILE 61 far 0 95 0 - 5.8-9.2 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 4 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 0 99 0 - 5.9-9.8 HG LEU 66 - HG13 ILE 61 far 0 99 0 - 6.9-9.6 QG2 VAL 84 - HG2 ARG 94 far 0 82 0 - 7.6-23.3 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 3 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 64 far 0 93 0 - 6.2-7.1 HB2 LEU 50 - HB THR 64 far 0 95 0 - 8.6-12.4 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 3 assignments used, quality = 0.91: * HA HIS 69 + HB3 HIS 69 OK 91 91 100 100 2.4-3.0 3.0=100 HB2 SER 72 - HB3 HIS 69 far 0 70 0 - 7.2-10.2 HB3 SER 72 - HB3 HIS 69 far 0 51 0 - 8.5-10.7 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 3 assignments used, quality = 0.89: * HA HIS 69 + HB2 HIS 69 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 SER 72 - HB2 HIS 69 far 0 68 0 - 6.8-11.0 HB3 SER 72 - HB2 HIS 69 far 0 50 0 - 8.3-11.5 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 2 assignments used, quality = 0.94: * HA LEU 50 + HG LEU 50 OK 94 94 100 100 2.5-3.8 3.7=100 HB THR 64 - HG LEU 50 far 0 94 0 - 9.5-14.5 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 1 assignment used, quality = 0.97: * QD2 LEU 50 + HG LEU 50 OK 97 97 100 100 2.1-2.1 2.1=100 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 4 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 64 far 0 47 0 - 5.6-5.9 HA THR 68 - HB THR 64 far 0 51 0 - 7.5-8.1 HA3 GLY 48 - HB THR 64 far 0 83 0 - 9.5-14.1 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 1 assignment used, quality = 0.81: * QG2 THR 64 + HB THR 64 OK 81 81 100 100 2.1-2.1 2.1=100 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 1 assignment used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 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 2 assignments used, quality = 0.96: * HA LEU 66 + HG LEU 66 OK 96 96 100 100 2.2-3.7 3.7=100 HB3 ASN 65 - HG LEU 66 far 6 59 10 - 4.2-6.9 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 2 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 - 4.9-12.5 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 6 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 50 - QD2 LEU 66 far 0 100 0 - 5.9-8.2 QD1 ILE 61 - QD2 LEU 66 far 0 100 0 - 5.9-8.7 HB2 ARG 58 - QD2 LEU 66 far 0 68 0 - 6.5-8.7 QG2 VAL 84 - QD2 LEU 66 far 0 88 0 - 7.9-17.5 QD2 LEU 82 - QD2 LEU 66 far 0 63 0 - 8.1-14.7 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 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (2.97, 1.32, 26.33 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: HB2 TYR 59 + HG LEU 45 far 11 73 15 - 3.6-8.0 HD2 ARG 52 + HG LEU 45 far 0 82 0 - 5.9-11.0 HD2 ARG 58 + HG LEU 45 far 0 61 0 - 8.0-12.6 Violated in 20 structures by 1.70 A. Peak 823 from c13no.peaks (3.71, 1.68, 26.01 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.81: * HA LYS 76 + HG3 LYS 76 OK 81 81 100 100 2.8-4.2 4.1=100 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 9 assignments used, quality = 0.99: * HE3 LYS 67 + HG2 LYS 67 OK 98 98 100 100 2.0-3.9 3.7=100 HG SER 63 + HG2 LYS 67 OK 27 97 85 32 2.1-5.4 2631/1881=13, 4.0/826=13, 2.8/826=7, ~830=2 HE3 LYS 76 - HG2 LYS 67 far 0 96 0 - 5.6-14.7 HE3 LYS 80 - HG2 LYS 67 far 0 94 0 - 5.9-20.8 HB2 HIS 75 - HG2 LYS 67 far 0 97 0 - 6.6-11.2 HB3 HIS 69 - HG2 LYS 67 far 0 79 0 - 6.7-8.0 HD2 ARG 94 - HG2 LYS 67 far 0 96 0 - 7.9-50.4 HD3 ARG 52 - HG2 LYS 67 far 0 62 0 - 9.3-14.8 HD2 ARG 52 - HG2 LYS 67 far 0 96 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 825 from c13no.peaks (1.89, 1.63, 25.96 ppm; 3.09 A): 1 out of 10 assignments used, quality = 0.95: * HB3 LYS 67 + HG2 LYS 67 OK 95 95 100 100 2.2-2.8 2.9=100 HB3 LEU 66 - HG2 LYS 67 far 13 73 18 - 3.4-6.7 HB3 LYS 76 - HG2 LYS 67 far 0 91 0 - 4.1-13.8 HB3 HIS 75 - HG2 LYS 67 far 0 97 0 - 4.9-12.0 HB3 ARG 94 - HG2 LYS 67 far 0 75 0 - 5.7-46.9 HB3 ARG 71 - HG2 LYS 67 far 0 68 0 - 7.4-11.8 HB2 LYS 80 - HG2 LYS 67 far 0 61 0 - 7.7-18.1 HB2 ARG 78 - HG2 LYS 67 far 0 97 0 - 7.9-17.0 HB3 LYS 73 - HG2 LYS 67 far 0 71 0 - 7.9-15.4 HB3 LYS 80 - HG2 LYS 67 far 0 61 0 - 9.3-19.4 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 5 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...(17) HA SER 63 + HG2 LYS 67 OK 47 71 85 79 3.0-5.8 716/725=35, 1977/565=29, 5.4/1881=20, 4.0/824=10...(10) HB3 SER 63 + HG2 LYS 67 OK 21 100 68 30 2.6-6.4 6.2/1881=16, 2.8/824=13, 830/1.8=4 HA THR 68 - HG2 LYS 67 far 0 65 0 - 5.1-6.6 HA PHE 70 - HG2 LYS 67 far 0 83 0 - 8.0-9.2 Violated in 1 structures by 0.00 A. Peak 827 from c13no.peaks (3.71, 1.50, 26.00 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.82: * HA LYS 76 + HG2 LYS 76 OK 82 82 100 100 3.0-3.7 170=100, 169/1.8=81, 3.0/612=55, 2683/3.0=49...(18) Violated in 0 structures by 0.00 A. Peak 828 from c13no.peaks (1.68, 1.50, 25.97 ppm; 2.74 A): 2 out of 7 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 92 2.2-3.0 3.0=80, 1.8/829=24, 5.0/170=15, 645/3.0=10...(12) HD3 LYS 67 - HG2 LYS 76 far 9 87 10 - 2.2-11.1 HD3 LYS 80 - HG2 LYS 76 far 0 65 0 - 4.2-9.0 HG3 LYS 73 - HG2 LYS 76 far 0 90 0 - 4.5-7.1 HG2 ARG 71 - HG2 LYS 76 far 0 96 0 - 7.6-11.4 HB2 LEU 54 - HG2 LYS 76 far 0 93 0 - 8.4-16.9 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 4 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 2.3-3.0 3.0=81, 1.8/828=24, 2680/612=18, 2683/4.1=17...(11) HG2 LYS 67 - HG2 LYS 76 far 0 86 0 - 3.9-12.7 HD2 LYS 76 - HG3 LYS 67 far 0 83 0 - 4.1-14.5 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (3.78, 1.47, 26.06 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.96: * HA LYS 67 + HG3 LYS 67 OK 96 96 100 100 2.3-3.7 162=99, 1235/1.8=69, 714/2.9=56, 3.0/568=48...(17) HA THR 68 - HG3 LYS 67 poor 20 65 30 - 3.4-6.6 HA SER 63 - HG3 LYS 67 far 12 70 18 - 4.3-6.3 HB3 SER 63 - HG3 LYS 67 poor 5 100 23 24 3.5-7.6 ~826=9, 826/1.8=8, ~824=7 HA PHE 70 - HG3 LYS 67 far 0 82 0 - 7.0-8.7 Violated in 1 structures by 0.00 A. Peak 833 from c13no.peaks (1.31, 0.64, 25.68 ppm; 3.56 A): 1 out of 4 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 2 100 3 - 4.4-8.1 HB3 ARG 58 - QD2 LEU 45 far 0 86 0 - 7.3-11.2 HG13 ILE 61 - QD2 LEU 45 far 0 95 0 - 9.4-11.1 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 1 assignment used, quality = 1.00: * QD1 LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 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 4 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 0 95 0 - 4.8-6.4 HA HIS 75 - HA THR 64 far 0 55 0 - 7.2-16.1 HA ARG 78 - HA THR 64 far 0 86 0 - 8.7-21.6 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 1 assignment used, quality = 0.97: * QG2 THR 64 + HA THR 64 OK 97 97 100 100 2.2-2.4 3.2=100 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 1 assignment used, quality = 0.97: * HE3 LYS 73 + HG3 LYS 73 OK 97 97 100 100 2.1-3.9 3.6=100 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 2.5-3.0 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 2 assignments used, quality = 1.00: * HA LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.1-3.6 4.1=93, 2692/1.8=78, 2691/3.0=55, 3.0/1932=53...(14) HA LYS 73 + HG2 LYS 77 OK 76 100 78 99 4.0-5.3 2187=98, 2702/1.8=24, 2184/7.8=13, 825/1932=12 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 6 assignments used, quality = 0.96: * HA LEU 54 + QD1 LEU 54 OK 95 95 100 100 3.5-3.8 3.9=100 HA ALA 55 + QD1 LEU 54 OK 31 97 33 98 4.4-5.8 5.4/1354=34, ~799=33, ~1722=33, ~1721=32...(11) HA LYS 80 - QD1 LEU 54 far 0 88 0 - 6.1-18.6 HA ARG 78 - QD1 LEU 54 far 0 80 0 - 7.7-16.5 HA LEU 50 - QD1 LEU 54 far 0 97 0 - 8.0-11.4 HA GLN 81 - QD1 LEU 54 far 0 100 0 - 9.9-19.8 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 3 assignments used, quality = 0.83: * QD2 LEU 54 + QD1 LEU 54 OK 83 83 100 100 1.9-2.0 2.1=100 QD2 LEU 82 - QD1 LEU 54 far 0 71 0 - 4.3-16.7 HB2 LEU 45 - QD1 LEU 54 far 0 78 0 - 8.2-14.5 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 1 assignment used, quality = 0.98: * QG2 THR 68 + HA THR 68 OK 98 98 100 100 2.4-2.5 3.2=100 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): 2 out of 10 assignments used, quality = 0.93: 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 2.7-3.7 3.9=100 HA GLN 81 - HG3 LYS 80 far 5 69 8 - 4.5-6.6 HA GLN 81 - HG2 LYS 80 far 2 61 3 - 4.1-6.6 HA ARG 78 - HG2 LYS 80 far 0 66 0 - 5.6-8.4 HA ARG 78 - HG3 LYS 80 far 0 73 0 - 6.0-8.2 HA HIS 75 - HG2 LYS 80 far 0 46 0 - 7.9-11.6 HA HIS 75 - HG3 LYS 80 far 0 52 0 - 8.7-11.8 HA GLU 91 - HG3 LYS 80 far 0 74 0 - 8.8-25.2 HA GLU 91 - HG2 LYS 80 far 0 67 0 - 9.4-26.3 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 2 assignments used, quality = 0.00: HA LEU 82 + HG2 LYS 80 far 0 80 0 - 7.0-9.7 HA LEU 82 + HG3 LYS 80 far 0 80 0 - 7.1-9.8 Violated in 20 structures by 3.71 A. Peak 868 from c13no.peaks (4.26, 1.47, 25.06 ppm; 3.88 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 84 + HG3 LYS 80 far 3 64 5 - 3.5-9.6 HA VAL 84 + HG2 LYS 80 far 2 66 3 - 4.6-10.2 HA LEU 82 + HG2 LYS 80 far 0 46 0 - 7.0-9.7 HA LEU 82 + HG3 LYS 80 far 0 45 0 - 7.1-9.8 Violated in 20 structures by 2.45 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 2.1-3.7 3.6=100 HE3 LYS 80 + HG2 LYS 80 OK 61 61 100 100 2.0-3.9 3.6=100 HE3 LYS 76 - HG2 LYS 80 poor 8 41 20 - 4.3-8.6 HE3 LYS 76 - HG3 LYS 80 far 4 48 8 - 4.4-9.1 HE3 LYS 67 - HG2 LYS 80 far 0 57 0 - 5.1-20.5 HE3 LYS 67 - HG3 LYS 80 far 0 66 0 - 5.4-19.6 HG SER 63 - HG3 LYS 80 far 0 50 0 - 7.0-21.2 HG SER 63 - HG2 LYS 80 far 0 43 0 - 7.8-20.5 HB2 HIS 75 - HG2 LYS 80 far 0 43 0 - 8.1-12.5 HB2 HIS 75 - HG3 LYS 80 far 0 50 0 - 8.6-12.4 HD2 ARG 94 - HG3 LYS 80 far 0 48 0 - 9.7-34.3 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 7 assignments used, quality = 0.00: HB3 ARG 94 + HG3 LYS 80 far 0 71 0 - 8.1-30.9 HB3 LEU 54 + HG2 LYS 80 far 0 86 0 - 8.9-21.0 HB3 ARG 71 + HG2 LYS 80 far 0 79 0 - 9.0-18.8 HB3 ARG 94 + HG2 LYS 80 far 0 74 0 - 9.2-31.7 HB3 ARG 71 + HG3 LYS 80 far 0 76 0 - 9.3-19.3 HG3 ARG 71 + HG2 LYS 80 far 0 88 0 - 9.4-18.4 HG3 ARG 71 + HG3 LYS 80 far 0 86 0 - 9.6-19.1 Violated in 20 structures by 8.43 A. Peak 871 from c13no.peaks (1.77, 1.47, 25.08 ppm; 2.73 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 82 + HG3 LYS 80 far 0 70 0 - 5.5-8.9 HG LEU 82 + HG2 LYS 80 far 0 67 0 - 5.7-8.7 HD3 LYS 73 + HG2 LYS 80 far 0 79 0 - 6.8-13.1 HB3 LEU 82 + HG3 LYS 80 far 0 60 0 - 7.1-9.9 HB3 LEU 82 + HG2 LYS 80 far 0 58 0 - 7.3-10.0 HG LEU 54 + HG2 LYS 80 far 0 48 0 - 8.2-23.7 HD3 LYS 73 + HG3 LYS 80 far 0 81 0 - 8.3-14.4 HG LEU 54 + HG3 LYS 80 far 0 50 0 - 9.1-24.1 Violated in 20 structures by 3.29 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 5 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 58 - QD1 LEU 66 far 0 68 0 - 5.0-7.2 QD1 LEU 50 - QD1 LEU 66 far 0 100 0 - 6.1-9.0 QD1 ILE 61 - QD1 LEU 66 far 0 100 0 - 6.3-8.6 QD2 LEU 82 - QD1 LEU 66 far 0 63 0 - 8.4-14.9 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 2 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 6 85 8 - 3.9-9.9 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 1 assignment used, quality = 0.00: HA PRO 46 + QD2 LEU 54 far 0 36 0 - 7.3-14.8 Violated in 20 structures by 9.88 A. Peak 906 from c13no.peaks (4.33, 0.87, 23.70 ppm; 2.91 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 39 + QD2 LEU 54 far 0 39 0 - 9.1-20.8 Violated in 20 structures by 12.70 A. Peak 907 from c13no.peaks (1.66, 0.88, 23.66 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.74: * HB2 LEU 54 + QD2 LEU 54 OK 74 75 100 99 2.4-3.2 3.1=94, 3.0/2517=45, 4.3/803=19, ~1354=19...(8) HG3 LYS 76 - QD2 LEU 54 far 0 62 0 - 6.4-15.4 HD3 LYS 76 - QD2 LEU 54 far 0 45 0 - 8.2-16.5 Violated in 16 structures by 0.09 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 1.9-2.0 2.1=100 QG2 VAL 84 - QD2 LEU 54 far 0 51 0 - 6.0-18.8 HB2 ARG 58 - QD2 LEU 54 far 0 62 0 - 6.9-8.7 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 0 assignments used, quality = 0.00: Peak 924 from c13no.peaks (1.97, 4.44, 64.49 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: 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 2 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 0 88 0 - 8.7-38.2 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 3 assignments used, quality = 0.97: * HA LEU 79 + QD1 LEU 79 OK 97 99 100 98 2.1-3.6 258=71, 3.0/1337=55, 3.0/586=38, ~585=24...(12) HA THR 64 - QD1 LEU 79 far 0 97 0 - 7.2-15.5 HB3 SER 88 - QD1 LEU 79 far 0 90 0 - 9.0-19.7 Violated in 8 structures by 0.09 A. Peak 940 from c13no.peaks (0.74, 0.63, 23.11 ppm; 2.88 A): 1 out of 2 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 2 88 3 - 3.6-9.1 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 2 assignments used, quality = 0.99: HG LEU 79 + QD1 LEU 79 OK 99 99 100 100 2.1-2.1 2.1=100 HB3 ARG 58 - QD1 LEU 79 far 0 88 0 - 9.0-15.8 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 6 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 0 65 0 - 5.7-6.6 HB3 HIS 75 - HA LEU 66 far 0 78 0 - 7.5-11.7 HG3 ARG 71 - HA LEU 66 far 0 65 0 - 7.8-10.0 HB3 ARG 71 - HA LEU 66 far 0 95 0 - 8.4-11.2 HB3 LEU 54 - HA LEU 66 far 0 90 0 - 8.7-11.7 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 2 assignments used, quality = 0.96: * HB2 LEU 66 + HA LEU 66 OK 96 96 100 100 2.3-3.0 3.0=100 QG2 ILE 61 - HA LEU 66 far 0 90 0 - 6.1-8.0 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 2 assignments used, quality = 0.97: * QD2 LEU 66 + HA LEU 66 OK 97 97 100 100 2.8-3.8 4.0=100 QD2 LEU 79 - HA LEU 66 far 0 78 0 - 6.9-13.3 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 3 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 46 far 0 100 0 - 5.4-9.0 HG LEU 50 - HD2 PRO 46 far 0 68 0 - 6.3-10.7 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 3 assignments used, quality = 0.99: * HB2 LEU 45 + HA LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 QD2 LEU 54 - HA LEU 45 far 0 92 0 - 8.4-13.6 QD2 LEU 82 - HA LEU 245 far 0 58 0 - 9.6-57.6 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 4 assignments used, quality = 0.96: * HB2 ARG 58 + HD3 ARG 58 OK 96 96 100 100 2.4-4.2 3.5=100 QD1 ILE 61 - HD3 ARG 58 far 0 71 0 - 6.7-11.4 HG LEU 66 - HD3 ARG 58 far 0 61 0 - 7.0-11.9 QG2 VAL 84 - HD3 ARG 94 far 0 52 0 - 8.9-24.0 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 3 assignments used, quality = 0.68: * QD2 LEU 45 + HB3 LEU 45 OK 68 68 100 100 2.0-2.5 3.1=100 QD2 LEU 45 - HB2 LEU 50 far 1 23 3 - 4.0-7.3 QD1 LEU 79 - HB2 LEU 50 far 0 38 0 - 8.0-16.0 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 1 assignment used, quality = 0.66: * QD2 LEU 45 + HB2 LEU 45 OK 66 66 100 100 2.1-3.2 3.1=100 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 2 assignments used, quality = 0.92: * HB3 LEU 45 + HB2 LEU 45 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 LEU 50 - HB2 LEU 45 far 0 97 0 - 6.7-9.2 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 4 assignments used, quality = 0.99: * HG LEU 45 + HB2 LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 50 - HB2 LEU 45 far 0 97 0 - 7.0-9.5 HB3 ARG 58 - HB2 LEU 45 far 0 70 0 - 8.3-12.8 HG13 ILE 61 - HB2 LEU 45 far 0 84 0 - 8.7-12.2 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 4 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 - HB2 LEU 50 far 0 45 0 - 6.6-11.6 HA ARG 58 - HB3 LEU 45 far 0 78 0 - 7.4-11.7 HA MET 98 - HB2 LEU 250 far 0 44 0 - 9.9-59.1 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 2 assignments used, quality = 0.99: * HA LEU 45 + HB2 LEU 45 OK 99 99 100 100 2.3-3.0 3.0=100 HA ARG 58 - HB2 LEU 45 far 0 77 0 - 7.5-11.0 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 1 assignment used, quality = 0.00: HA GLU 85 + HB2 ASP 244 far 0 59 0 - 5.5-83.1 Violated in 20 structures by 130.64 A. 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 2 assignments used, quality = 0.69: * HB3 ASP 74 + HB2 ASP 74 OK 69 69 100 100 1.8-1.8 1.8=100 HB2 CYS 53 - HB2 ASP 74 far 0 65 0 - 7.2-17.0 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 2 assignments used, quality = 0.78: * HA PHE 41 + HB3 PHE 41 OK 78 78 100 100 2.5-3.0 3.0=100 HA PRO 37 - HB3 PHE 41 poor 9 52 45 38 2.7-9.4 ~124=14, 118/2.4=14, ~123=13, 496/500=3 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 2 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 2.3-2.5 3.0=100 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): 2 out of 5 assignments used, quality = 0.83: * HD2 ARG 58 + HB3 ARG 58 OK 74 74 100 100 2.5-3.8 3.5=100 HB2 CYS 53 + HB3 ARG 58 OK 34 44 83 93 2.8-5.6 2232/2019=44, 2243/4.0=43, 2242/1523=37, 2016/2022=28...(8) HB3 HIS 69 - HB3 ARG 58 far 2 75 3 - 5.3-7.5 HB2 TYR 59 - HB3 ARG 58 far 0 75 0 - 5.7-7.2 HD2 ARG 52 - HB3 ARG 58 far 0 65 0 - 7.8-9.2 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 2 assignments used, quality = 0.71: * HD3 ARG 58 + HB3 ARG 58 OK 71 71 100 100 2.2-3.8 3.5=100 HD3 PRO 46 - HB3 ARG 58 far 0 40 0 - 6.8-10.6 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 4 assignments used, quality = 0.69: * HB2 ARG 58 + HB3 ARG 58 OK 69 69 100 100 1.8-1.8 1.8=100 HG LEU 66 - HB3 ARG 58 far 0 60 0 - 6.2-8.3 QD1 ILE 61 - HB3 ARG 58 far 0 66 0 - 8.2-11.3 QD1 LEU 54 - HB3 ARG 58 far 0 38 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1101 from c13no.peaks (2.95, 0.97, 36.36 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.87: * HD2 ARG 58 + HB2 ARG 58 OK 78 78 100 100 2.9-3.8 3.5=100 HB2 CYS 53 + HB2 ARG 58 OK 39 47 88 95 3.0-5.7 2243/4.0=46, 152/277=43, 2232/1522=38, 2016/2023=30...(10) HB2 TYR 59 - HB2 ARG 58 far 0 79 0 - 5.6-7.5 HB3 HIS 69 - HB2 ARG 58 far 0 79 0 - 6.3-7.9 HD2 ARG 52 - HB2 ARG 58 far 0 69 0 - 7.6-9.8 HB2 HIS 75 - HB2 ARG 58 far 0 68 0 - 9.9-15.8 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 2 assignments used, quality = 0.75: * HD3 ARG 58 + HB2 ARG 58 OK 75 75 100 100 2.4-4.2 3.5=100 HD3 PRO 46 - HB2 ARG 58 far 0 43 0 - 7.6-10.9 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 1 assignment used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-3.1 3.1=100 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 1 assignment used, quality = 0.99: * HG LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.3-2.9 3.0=100 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 1 assignment used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 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 7 assignments used, quality = 0.98: * HB2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 LYS 76 - HB3 LEU 54 far 0 84 0 - 7.0-16.7 HD3 LYS 76 - HB3 LEU 66 far 0 55 0 - 8.1-17.1 HG3 LYS 76 - HB3 LEU 66 far 0 75 0 - 8.3-15.4 HB2 LEU 54 - HB3 LEU 66 far 0 90 0 - 8.4-12.9 HG2 ARG 71 - HB3 LEU 66 far 0 52 0 - 9.1-12.5 HD3 LYS 76 - HB3 LEU 54 far 0 63 0 - 9.2-18.7 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 2.4-3.0 2.9=100 HG LEU 54 - HB3 LEU 66 far 0 92 0 - 7.6-12.7 HG LEU 82 - HB3 LEU 54 far 0 97 0 - 8.7-20.2 HD3 LYS 77 - HB3 LEU 54 far 0 63 0 - 9.7-21.3 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 4 assignments used, quality = 0.94: * HB3 LEU 54 + HB2 LEU 54 OK 94 94 100 100 1.8-1.8 1.8=100 HB2 ARG 78 - HB2 LEU 54 far 0 55 0 - 5.5-15.9 HB3 HIS 75 - HB2 LEU 54 far 0 60 0 - 7.6-12.5 HB3 LEU 66 - HB2 LEU 54 far 0 95 0 - 8.4-12.9 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 2 assignments used, quality = 0.98: * QD2 LEU 54 + HB2 LEU 54 OK 98 98 100 100 2.4-3.2 3.1=100 QD2 LEU 82 - HB2 LEU 54 far 0 79 0 - 6.4-18.6 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 3 assignments used, quality = 0.96: * 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 46 56 93 89 4.3-5.9 4.4/712=54, 6.8=26, 2558/110=21, 1116/1.8=21...(9) HA LEU 66 - HB3 LEU 54 far 0 93 0 - 8.7-11.7 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 2 assignments used, quality = 0.95: * HA LEU 66 + HB2 LEU 66 OK 92 92 100 100 2.3-3.0 3.0=100 HB3 ASN 65 + HB2 LEU 66 OK 34 56 68 89 4.2-6.2 4.4/713=50, 3.9/425=31, 1115/1.8=25, 6.8=24...(10) 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 9 assignments used, quality = 0.98: * HG LEU 66 + HB3 LEU 66 OK 98 98 100 100 2.3-3.0 3.0=100 QD1 ILE 61 - HB3 LEU 66 far 0 98 0 - 5.3-10.0 HB2 ARG 58 - HB3 LEU 66 far 0 64 0 - 6.6-10.4 QD2 LEU 82 - HB3 LEU 54 far 0 59 0 - 6.7-18.5 HG LEU 66 - HB3 LEU 54 far 0 98 0 - 6.8-9.8 QD1 LEU 50 - HB3 LEU 66 far 0 98 0 - 7.4-10.3 QG2 VAL 84 - HB3 LEU 54 far 0 85 0 - 7.7-22.6 HB2 ARG 58 - HB3 LEU 54 far 0 64 0 - 8.7-10.0 QD1 LEU 50 - HB3 LEU 54 far 0 98 0 - 9.9-13.9 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 4 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 54 far 2 81 3 - 4.9-14.3 QD2 LEU 66 - HB3 LEU 54 far 0 98 0 - 5.1-8.8 QD2 LEU 79 - HB3 LEU 66 far 0 81 0 - 5.7-13.0 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 2 assignments used, quality = 0.98: * QD1 LEU 66 + HB3 LEU 66 OK 98 98 100 100 1.9-3.1 3.1=100 QD1 LEU 66 - HB3 LEU 54 far 2 98 3 - 4.9-7.8 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 4 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 - HB2 LEU 79 far 0 71 0 - 5.1-9.0 HB2 LEU 82 - HB2 LEU 79 far 0 99 0 - 6.0-7.7 HG2 LYS 67 - HB2 LEU 79 far 0 57 0 - 7.1-16.8 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 5 assignments used, quality = 0.97: * HB2 LEU 79 + HB3 LEU 79 OK 97 97 100 100 1.8-1.8 1.8=100 HG2 LYS 80 - HB3 LEU 79 far 11 62 18 - 3.1-7.7 HG2 ARG 78 - HB3 LEU 79 far 0 97 0 - 4.4-8.0 QB ALA 55 - HB3 LEU 79 far 0 94 0 - 5.9-15.0 HG2 LYS 77 - HB3 LEU 79 far 0 87 0 - 7.0-10.0 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 8 assignments used, quality = 0.00: HG3 LYS 73 + HD3 ARG 71 far 0 81 0 - 5.4-10.7 HD3 LYS 76 + HD3 ARG 71 far 0 44 0 - 5.9-13.7 HG3 LYS 76 + HD3 ARG 71 far 0 63 0 - 6.4-12.3 HG3 LYS 73 + HD3 ARG 94 far 0 75 0 - 6.8-43.9 HG2 LYS 67 + HD3 ARG 94 far 0 42 0 - 6.8-50.2 HG2 LYS 67 + HD3 ARG 71 far 0 46 0 - 7.8-12.7 HD3 LYS 76 + HD3 ARG 94 far 0 40 0 - 8.1-41.9 HG3 LYS 76 + HD3 ARG 94 far 0 58 0 - 9.8-41.9 Violated in 20 structures by 4.84 A. Peak 1136 from c13no.peaks (4.59, 3.06, 38.92 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.74: * HA TYR 87 + HB3 TYR 87 OK 74 74 100 100 2.3-3.0 3.0=100 HA GLU 85 - HB3 TYR 87 far 0 69 0 - 4.2-9.2 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 2 assignments used, quality = 0.50: * HA ASN 65 + HB3 ASN 65 OK 50 50 100 100 2.6-3.0 3.0=100 HA ALA 96 - HB3 TYR 301 far 0 40 0 - 8.4-80.5 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 3 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 TYR 101 far 0 79 0 - 6.6-12.0 HA LEU 45 - HB2 ASN 38 far 0 77 0 - 8.4-19.1 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 1 assignment used, quality = 0.59: * HG12 ILE 61 + HA ILE 61 OK 59 59 100 100 3.2-3.6 4.1=100 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 5 assignments used, quality = 0.58: * HG13 ILE 61 + HA ILE 61 OK 58 58 100 100 3.7-3.7 4.1=100 HB3 LEU 50 - HA ILE 61 far 2 49 5 - 4.9-9.5 HG LEU 45 - HA ILE 61 far 0 44 0 - 6.8-10.8 HB3 ARG 58 - HA ILE 61 far 0 59 0 - 9.0-11.0 HG3 ARG 58 - HA ILE 61 far 0 29 0 - 9.8-11.3 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 3 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 67 - QD1 ILE 61 far 0 90 0 - 7.7-11.3 QB ALA 92 - QD1 ILE 61 far 0 60 0 - 8.7-37.0 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 1 assignment used, quality = 0.83: * HG12 ILE 61 + HB ILE 61 OK 83 83 100 100 2.4-2.5 3.0=100 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 3 assignments used, quality = 0.82: * HG13 ILE 61 + HB ILE 61 OK 82 82 100 100 2.5-3.0 3.0=100 HB3 LEU 50 - HB ILE 61 far 0 71 0 - 6.8-11.5 HG LEU 45 - HB ILE 61 far 0 64 0 - 8.7-12.7 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 1 assignment used, quality = 0.89: * HB3 ASP 42 + HB2 ASP 42 OK 89 89 100 100 1.8-1.8 1.8=100 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 2 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 - 5.5-12.7 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 5 assignments used, quality = 0.97: * HB3 LEU 66 + QD1 LEU 66 OK 97 97 100 100 1.9-3.1 3.1=100 HB3 LEU 54 - QD1 LEU 66 far 0 100 0 - 4.9-7.8 HG3 ARG 71 - QD1 LEU 66 far 0 97 0 - 6.7-9.7 HB3 ARG 71 - QD1 LEU 66 far 0 98 0 - 7.6-11.2 HB3 ARG 94 - QD1 LEU 66 far 0 96 0 - 8.3-41.1 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 2 assignments used, quality = 0.96: * HA LEU 66 + QD1 LEU 66 OK 96 97 100 99 1.8-3.5 242=85, 3.0/1649=39, 1653/1910=29, 3.6/1911=27...(13) HB3 ASN 65 - QD1 LEU 66 far 0 60 0 - 4.7-6.2 Violated in 2 structures by 0.02 A. Peak 1164 from c13no.peaks (1.87, 0.94, 26.65 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 67 - HG LEU 66 far 0 70 0 - 5.7-7.5 HB3 LEU 54 - HG LEU 66 far 0 95 0 - 6.8-9.8 HB3 HIS 75 - HG LEU 66 far 0 84 0 - 8.4-12.8 HG3 ARG 71 - HG LEU 66 far 0 70 0 - 9.0-11.6 HB3 ARG 71 - HG LEU 66 far 0 99 0 - 9.7-13.1 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 9 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 41 71 65 89 2.9-6.3 3.9/570=49, 848/6.8=23, 7.0=23, 1655/3.1=19...(12) HB3 LEU 54 - QD2 LEU 66 far 2 95 3 - 5.1-8.8 HB3 HIS 75 - QD2 LEU 66 far 2 85 3 - 5.0-10.9 HB3 ARG 94 - QD2 LEU 66 far 0 100 0 - 6.9-39.3 HG3 ARG 71 - QD2 LEU 66 far 0 71 0 - 7.3-10.2 HB2 ARG 78 - QD2 LEU 66 far 0 80 0 - 7.4-13.7 HB3 ARG 71 - QD2 LEU 66 far 0 99 0 - 7.6-11.5 HB2 GLU 40 - QD2 LEU 66 far 0 65 0 - 9.4-16.8 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 2 assignments used, quality = 0.98: * HA LEU 66 + QD2 LEU 66 OK 96 96 100 100 2.8-3.8 4.0=100 HB3 ASN 65 + QD2 LEU 66 OK 51 60 90 95 3.1-6.5 4.4/721=68, 6.6=57, 7.7/570=33, 1115/3.1=29 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 4 assignments used, quality = 0.97: * HG LEU 66 + HB2 LEU 66 OK 97 97 100 100 2.3-3.0 3.0=100 QD1 ILE 61 - HB2 LEU 66 far 0 97 0 - 5.8-9.6 QD1 LEU 50 - HB2 LEU 66 far 0 97 0 - 7.4-10.6 HB2 ARG 58 - HB2 LEU 66 far 0 63 0 - 8.0-10.6 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 2 assignments used, quality = 0.97: * QD2 LEU 66 + HB2 LEU 66 OK 97 97 100 100 2.0-3.1 3.1=100 QD2 LEU 79 - HB2 LEU 66 far 2 80 3 - 5.0-13.7 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 1 assignment used, quality = 0.98: * QD1 LEU 66 + HB2 LEU 66 OK 98 98 100 100 1.9-3.2 3.1=100 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 1 assignment used, quality = 0.86: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 100 100 2.0-3.8 3.6=100 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 2 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 0 66 0 - 5.4-8.8 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 2.5-3.0 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 2.2-2.7 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 3 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 55 - HB2 ARG 52 far 0 90 0 - 7.1-9.6 QB ALA 39 - HB2 ARG 52 far 0 82 0 - 8.2-16.3 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 3 assignments used, quality = 0.96: * HB2 ARG 52 + HB3 ARG 52 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 PRO 46 - HB3 ARG 52 far 0 65 0 - 6.3-10.7 HG LEU 50 - HB3 ARG 52 far 0 76 0 - 6.6-10.5 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 2 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 52 far 0 67 0 - 6.3-9.4 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 1 assignment used, quality = 0.87: * HD3 ARG 52 + HB3 ARG 52 OK 87 87 100 100 2.0-3.8 3.6=100 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 4 assignments used, quality = 0.99: * HD2 ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.0-3.9 3.6=100 HB2 TYR 59 + HB3 ARG 52 OK 77 87 90 98 3.7-5.1 2.5/91=74, ~90=51, 4.4/224=40, 1214/1.8=34...(8) HD2 ARG 58 - HB3 ARG 52 far 0 74 0 - 5.5-7.5 HB3 HIS 69 - HB3 ARG 52 far 0 87 0 - 8.2-9.9 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 2.2-2.5 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 5 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 0 67 0 - 4.2-7.0 HD2 ARG 58 - HD3 ARG 52 far 0 51 0 - 6.7-9.2 HG SER 63 - HD3 ARG 52 far 0 85 0 - 9.4-14.8 HB3 HIS 69 - HD3 ARG 52 far 0 67 0 - 10.0-12.2 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 4 assignments used, quality = 0.99: * HD2 ARG 52 + HB2 ARG 52 OK 96 96 100 100 1.9-3.7 3.6=100 HB2 TYR 59 + HB2 ARG 52 OK 76 86 90 98 2.9-5.1 2.5/90=66, ~91=49, 1.8/1768=37, 1207/1.8=33...(9) HD2 ARG 58 - HB2 ARG 52 far 0 73 0 - 5.6-7.6 HB3 HIS 69 - HB2 ARG 52 far 0 86 0 - 8.5-10.3 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 3 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 0 100 0 - 5.1-8.9 HG LEU 66 - HG12 ILE 61 far 0 100 0 - 8.0-10.2 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 3 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLU 40 - HG12 ILE 61 far 0 100 0 - 6.2-19.8 HG3 PRO 46 - HG12 ILE 61 far 0 80 0 - 6.8-10.7 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 4 assignments used, quality = 0.99: * HB ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 GLU 90 - HG2 ARG 94 far 0 61 0 - 4.8-15.7 HG3 PRO 46 - HG13 ILE 61 far 0 79 0 - 6.2-10.4 HB3 GLU 40 - HG13 ILE 61 far 0 100 0 - 7.7-20.4 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): 3 out of 7 assignments used, quality = 0.96: * HE3 LYS 67 + HA LYS 67 OK 87 94 93 100 2.4-5.9 3.0/714=84, 3.7/162=79, 3.7/1235=73, 6.5=44...(9) HB3 HIS 69 + HA LYS 67 OK 58 62 98 96 4.6-5.4 4.5/1985=49, 2176/5.4=41, 4.0/488=40, 6.8/2189=33...(9) HB2 HIS 75 + HA LYS 67 OK 21 87 28 89 4.3-7.6 4.0/261=71, 1506/2189=46, 2619=22, 629/627=6 HG SER 63 - HA LYS 67 far 7 87 8 - 5.2-7.9 HE3 LYS 76 - HA LYS 67 far 2 86 3 - 5.4-12.7 HE3 LYS 80 - HA LYS 67 far 0 93 0 - 8.0-18.2 HD3 ARG 52 - HA LYS 67 far 0 69 0 - 9.4-13.9 Violated in 0 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): 1 out of 10 assignments used, quality = 0.90: * HB3 LYS 67 + HA LYS 67 OK 90 90 100 100 2.4-3.0 3.0=100 HB3 LEU 66 - HA LYS 67 far 8 76 10 - 3.8-5.6 HB3 LYS 76 - HA LYS 67 far 6 83 8 - 3.9-12.0 HB3 HIS 75 - HA LYS 67 far 2 94 3 - 3.2-8.3 HB3 ARG 71 - HA LYS 67 far 0 72 0 - 6.1-9.0 HB2 ARG 78 - HA LYS 67 far 0 93 0 - 7.3-13.5 HB3 LYS 73 - HA LYS 67 far 0 60 0 - 7.7-12.7 HB3 LEU 54 - HA LYS 67 far 0 57 0 - 8.4-12.1 HB3 ARG 94 - HA LYS 67 far 0 78 0 - 8.5-47.2 HB3 LYS 77 - HA LYS 67 far 0 67 0 - 9.8-15.3 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 8 assignments used, quality = 0.91: * HD3 LYS 67 + HA LYS 67 OK 91 91 100 100 2.0-4.1 714=96, 2.9/162=75, 2.9/1235=68, 1980/3.0=46...(18) HG3 LYS 76 - HA LYS 67 poor 18 91 20 - 4.2-10.2 HD3 LYS 76 - HA LYS 67 far 12 94 13 - 3.2-12.6 HG2 ARG 71 - HA LYS 67 far 0 94 0 - 5.2-8.8 HG3 LYS 73 - HA LYS 67 far 0 72 0 - 5.8-11.7 HD3 LYS 80 - HA LYS 67 far 0 76 0 - 7.6-18.1 HB2 LEU 54 - HA LYS 67 far 0 76 0 - 8.9-12.9 HD3 LYS 77 - HA LYS 67 far 0 52 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1235 from c13no.peaks (1.62, 3.78, 60.49 ppm; 3.94 A): 1 out of 3 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...(19) HD2 LYS 76 - HA LYS 67 far 2 94 3 - 4.8-12.8 HB3 LEU 79 - HA LYS 67 far 0 72 0 - 7.5-14.4 Violated in 5 structures by 0.05 A. Peak 1236 from c13no.peaks (1.69, 1.89, 32.16 ppm; 2.62 A): 4 out of 39 assignments used, quality = 0.90: HG3 LYS 76 + HB3 LYS 76 OK 59 64 100 92 2.2-3.0 3.0=70, 169/3.0=26, 1922/3.7=16, ~170=15...(13) * HD3 LYS 67 + HB3 LYS 67 OK 57 98 70 83 2.1-4.1 3.5=41, 2.9/1237=28, 714/3.0=24, 1980/3.9=12...(11) HD3 LYS 80 + HB2 LYS 80 OK 28 55 70 74 2.2-4.1 3.8=33, 218/3.0=23, 2338/4.0=11, 733/2.9=9...(13) HD3 LYS 76 + HB3 LYS 76 OK 22 68 43 77 2.7-3.7 3.8=32, 1.8/1237=18, 828/3.0=18, ~2683=12...(10) HD3 LYS 77 - HB3 LYS 77 poor 16 49 58 58 2.0-4.2 3.7=34, 2691/3.0=12, ~2692=9, 2684/4.0=7...(7) HD3 LYS 80 - HB3 LYS 80 poor 14 55 25 - 2.2-4.1 HD3 LYS 67 - HB3 LYS 76 far 10 64 15 - 2.0-11.9 HD3 LYS 80 - HB3 LYS 76 far 3 51 5 - 2.5-8.4 HD3 LYS 76 - HB2 LYS 80 far 0 73 0 - 3.6-9.4 HD3 LYS 76 - HB3 LYS 67 far 0 100 0 - 3.9-13.7 HD3 LYS 77 - HB2 LYS 80 far 0 37 0 - 4.1-8.1 HG3 LYS 76 - HB2 LYS 80 far 0 70 0 - 4.1-8.6 HG3 LYS 76 - HB3 LYS 77 far 0 88 0 - 4.2-7.0 HG3 LYS 76 - HB3 LYS 67 far 0 99 0 - 4.7-11.5 HD3 LYS 77 - HB3 LYS 76 far 0 34 0 - 4.7-8.8 HG3 LYS 76 - HB3 LYS 80 far 0 70 0 - 4.7-9.8 HD3 LYS 77 - HB3 LYS 80 far 0 37 0 - 4.8-9.4 HG3 LYS 73 - HB3 LYS 67 far 0 80 0 - 4.8-13.3 HD3 LYS 76 - HB3 LYS 80 far 0 73 0 - 4.9-10.8 HD3 LYS 76 - HB3 LYS 77 far 0 91 0 - 5.0-8.4 HG2 ARG 71 - HB3 LYS 76 far 0 67 0 - 5.5-12.9 HG3 LYS 73 - HB3 LYS 77 far 0 68 0 - 5.6-9.2 HG3 LYS 73 - HB3 LYS 76 far 0 47 0 - 5.7-7.4 HG2 ARG 71 - HB3 LYS 67 far 0 100 0 - 5.7-11.1 HD3 LYS 80 - HB3 LYS 77 far 0 72 0 - 5.8-9.2 HD3 LYS 67 - HB2 LYS 80 far 0 69 0 - 6.5-17.1 HD3 LYS 80 - HB3 LYS 67 far 0 85 0 - 7.1-18.6 HG2 ARG 71 - HB3 LYS 77 far 0 91 0 - 7.2-16.1 HD3 LYS 67 - HB3 LYS 77 far 0 87 0 - 7.6-15.5 HD3 LYS 67 - HB3 LYS 80 far 0 69 0 - 7.8-17.3 HG2 ARG 71 - HB2 LYS 80 far 0 73 0 - 7.9-18.8 HG3 ARG 94 - HB3 LYS 67 far 0 63 0 - 8.0-49.6 HB2 LEU 54 - HB3 LYS 76 far 0 51 0 - 8.2-16.0 HG3 ARG 94 - HB3 LYS 76 far 0 35 0 - 8.4-39.3 HG3 LYS 73 - HB2 LYS 80 far 0 52 0 - 9.3-12.7 HG2 ARG 71 - HB3 LYS 80 far 0 73 0 - 9.3-20.2 HG3 ARG 94 - HB3 LYS 80 far 0 39 0 - 9.4-32.8 HG3 ARG 94 - HB2 LYS 80 far 0 39 0 - 9.7-34.5 HG3 LYS 73 - HB3 LYS 80 far 0 52 0 - 9.7-14.3 Violated in 2 structures by 0.01 A. Peak 1237 from c13no.peaks (1.62, 1.89, 32.16 ppm; 2.71 A): 2 out of 16 assignments used, quality = 0.96: * HG2 LYS 67 + HB3 LYS 67 OK 93 98 100 95 2.2-2.8 2.9=80, 1235/3.0=26, 565/3.9=21, ~162=16...(11) HD2 LYS 76 + HB3 LYS 76 OK 41 67 75 82 2.2-3.9 3.8=35, 2683/3.0=19, 829/3.0=18, 2680/3.7=18...(11) HD2 LYS 76 - HB2 LYS 80 far 5 72 8 - 3.0-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 47 0 - 3.7-6.9 HB3 LEU 79 - HB2 LYS 80 far 0 52 0 - 3.9-5.9 HD2 LYS 76 - HB3 LYS 77 far 0 90 0 - 4.0-7.8 HG2 LYS 67 - HB3 LYS 76 far 0 64 0 - 4.1-13.8 HD2 LYS 76 - HB3 LYS 80 far 0 72 0 - 4.3-9.5 HD2 LYS 76 - HB3 LYS 67 far 0 100 0 - 4.9-14.1 HB3 LEU 79 - HB3 LYS 80 far 0 52 0 - 5.4-6.7 HB3 LEU 79 - HB3 LYS 67 far 0 80 0 - 6.1-17.0 HB3 LEU 79 - HB3 LYS 77 far 0 68 0 - 6.8-8.8 HG2 LYS 67 - HB2 LYS 80 far 0 69 0 - 7.7-18.1 HB2 LEU 82 - HB3 LYS 80 far 0 37 0 - 8.2-8.9 HB2 LEU 82 - HB2 LYS 80 far 0 37 0 - 8.4-9.1 HG2 LYS 67 - HB3 LYS 80 far 0 69 0 - 9.3-19.4 Violated in 1 structures by 0.00 A. Peak 1238 from c13no.peaks (1.47, 1.89, 32.16 ppm; 2.96 A): 7 out of 29 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 2.4-2.8 2.9=100 HG3 LYS 80 + HB2 LYS 80 OK 71 71 100 100 2.2-3.0 2.9=100 HG3 LYS 80 + HB3 LYS 80 OK 71 71 100 100 2.4-2.8 2.9=100 HD2 LYS 80 + HB3 LYS 80 OK 55 67 98 84 2.1-3.8 3.8=48, ~729=20, ~2686=19, ~218=19...(12) HD2 LYS 80 + HB2 LYS 80 OK 48 67 85 84 2.0-4.1 3.8=48, ~729=20, ~2686=19, ~218=19...(11) HD2 LYS 80 - HB3 LYS 76 far 6 62 10 - 2.6-7.1 HG2 LYS 80 - HB3 LYS 76 far 5 68 8 - 3.5-8.1 HG3 LYS 67 - HB3 LYS 76 far 5 66 8 - 3.1-13.1 HG3 LYS 80 - HB3 LYS 76 far 3 66 5 - 3.3-8.5 HB2 LEU 79 - HB2 LYS 80 far 0 55 0 - 4.4-6.5 HB2 LEU 79 - HB3 LYS 76 far 0 51 0 - 4.5-7.4 HD2 LYS 80 - HB3 LYS 77 far 0 85 0 - 5.3-8.8 HB2 LEU 79 - HB3 LYS 80 far 0 55 0 - 5.4-7.5 HG3 LYS 80 - HB3 LYS 77 far 0 89 0 - 5.5-8.9 HG2 LYS 80 - HB3 LYS 77 far 0 91 0 - 6.1-8.3 HB2 LEU 79 - HB3 LYS 67 far 0 85 0 - 6.5-16.5 HB2 LEU 79 - HB3 LYS 77 far 0 72 0 - 7.0-8.9 HD2 LYS 80 - HB3 LYS 67 far 0 96 0 - 7.6-17.5 HG3 LYS 67 - HB2 LYS 80 far 0 71 0 - 7.9-18.3 HG2 LYS 80 - HB3 LYS 67 far 0 100 0 - 8.0-19.4 HG3 LYS 80 - HB3 LYS 67 far 0 99 0 - 8.6-19.5 QB ALA 92 - HB3 LYS 80 far 0 70 0 - 8.9-24.0 HG3 LYS 67 - HB3 LYS 77 far 0 89 0 - 8.9-16.4 HG3 LYS 67 - HB3 LYS 80 far 0 71 0 - 9.2-19.0 HG12 ILE 61 - HB3 LYS 67 far 0 78 0 - 9.7-12.8 QB ALA 92 - HB2 LYS 80 far 0 70 0 - 9.8-24.2 QB ALA 92 - HB3 LYS 67 far 0 99 0 - 9.9-36.3 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 7 assignments used, quality = 0.97: * HG3 LYS 67 + HG2 LYS 67 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 LYS 80 - HG2 LYS 67 far 0 97 0 - 6.6-20.1 HB2 LEU 79 - HG2 LYS 67 far 0 63 0 - 7.1-16.8 HG2 LYS 80 - HG2 LYS 67 far 0 96 0 - 7.6-19.6 HG3 LYS 80 - HG2 LYS 67 far 0 97 0 - 8.0-18.8 HG12 ILE 61 - HG2 LYS 67 far 0 87 0 - 9.2-10.9 QB ALA 96 - HG2 LYS 67 far 0 97 0 - 9.8-43.1 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 10 assignments used, quality = 0.60: * HA ALA 55 + QB ALA 55 OK 60 60 100 100 2.1-2.1 2.1=100 HA LEU 54 - QB ALA 55 far 0 58 0 - 5.0-5.0 HA ARG 78 - QB ALA 55 far 0 48 0 - 5.2-15.3 HA LEU 50 - QB ALA 39 far 0 94 0 - 5.3-12.5 HB THR 64 - QB ALA 39 far 0 98 0 - 7.9-22.3 HA GLN 81 - QB ALA 55 far 0 60 0 - 8.2-19.0 HA LYS 80 - QB ALA 55 far 0 53 0 - 8.8-17.2 HA LYS 80 - QB ALA 239 far 0 94 0 - 9.1-61.7 HB THR 68 - QB ALA 55 far 0 57 0 - 9.2-11.5 HA LEU 54 - QB ALA 39 far 0 99 0 - 9.9-21.9 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 8 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 0 66 0 - 4.7-5.6 HB3 ARG 52 - HA LEU 50 far 0 83 0 - 5.0-8.0 QB ALA 39 - HA LEU 50 far 0 94 0 - 5.3-12.5 HG2 ARG 78 - HA ALA 55 far 0 90 0 - 6.3-18.1 HB2 LEU 79 - HA ALA 55 far 0 63 0 - 7.6-19.0 HG2 LYS 77 - HA ALA 55 far 0 95 0 - 7.7-19.9 HB3 ARG 52 - HA ALA 55 far 0 84 0 - 8.7-11.1 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 2 assignments used, quality = 0.91: HB2 LEU 50 + HB3 LEU 50 OK 91 91 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HB3 LEU 50 far 0 61 0 - 5.7-9.4 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 2 assignments used, quality = 0.99: * HB2 LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.0-3.2 3.1=100 HB3 LEU 45 - QD2 LEU 50 far 0 71 0 - 4.7-8.3 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 4 assignments used, quality = 0.99: HB3 LEU 50 + QD2 LEU 50 OK 99 99 100 100 1.9-3.0 3.1=100 HG LEU 45 - QD2 LEU 50 far 0 99 0 - 5.5-9.5 HG13 ILE 61 - QD2 LEU 50 far 0 96 0 - 6.3-11.6 HB3 ARG 58 - QD2 LEU 50 far 0 88 0 - 9.8-13.4 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 3 assignments used, quality = 0.99: * HA LEU 79 + HG LEU 79 OK 99 99 100 100 3.2-3.6 3.7=100 HA THR 64 - HG LEU 79 far 0 97 0 - 8.7-18.7 HB3 SER 88 - HG LEU 79 far 0 90 0 - 9.3-22.2 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 3 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 - HG LEU 79 far 2 88 3 - 5.1-12.1 QD2 LEU 66 - HG3 ARG 58 far 0 89 0 - 7.7-9.9 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 2 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 - 8.2-12.2 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 7 assignments used, quality = 0.78: * QD1 LEU 50 + HA LEU 50 OK 78 79 100 100 1.8-3.9 1343=86, 2.1/2385=84, 599/3.0=44, 436/428=35...(10) HG LEU 66 - HA LEU 50 far 0 80 0 - 7.7-10.4 QG2 VAL 84 - HA LEU 50 far 0 93 0 - 7.7-25.4 HB2 ARG 58 - HA ALA 55 far 0 93 0 - 8.0-9.7 QG2 VAL 84 - HA ALA 55 far 0 98 0 - 8.3-23.8 QD1 ILE 61 - HA LEU 50 far 0 86 0 - 8.7-11.6 HG LEU 66 - HA ALA 55 far 0 87 0 - 9.7-11.4 Violated in 13 structures by 0.14 A. Peak 1267 from c13no.peaks (1.58, 1.31, 42.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.90: HG LEU 50 + HB3 LEU 50 OK 90 90 100 100 2.2-2.9 2.9=100 HB2 ARG 52 - HB3 LEU 50 far 0 68 0 - 5.9-8.9 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 3 assignments used, quality = 0.99: * HG LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 ARG 52 - QD2 LEU 50 far 0 78 0 - 5.9-9.1 HB2 LEU 82 - QD2 LEU 50 far 0 97 0 - 9.8-23.8 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 3 assignments used, quality = 1.00: HB3 LEU 50 + HG LEU 50 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 45 - HG LEU 50 far 0 100 0 - 5.3-10.5 HG13 ILE 61 - HG LEU 50 far 0 97 0 - 6.3-12.8 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 2 assignments used, quality = 1.00: * HB2 LEU 50 + HG LEU 50 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LEU 45 - HG LEU 50 far 0 80 0 - 5.4-8.5 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 4 assignments used, quality = 0.73: * QG2 VAL 84 + HB VAL 84 OK 73 73 100 100 2.1-2.1 2.1=100 QD1 LEU 54 - HB VAL 84 far 0 47 0 - 6.1-22.8 QD1 LEU 50 - HB VAL 84 far 0 48 0 - 7.5-26.7 QD1 LEU 50 - HB3 MET 298 far 0 70 0 - 9.8-30.8 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 1 assignment used, quality = 1.00: * HD2 ARG 78 + HG3 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 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 1 assignment used, quality = 0.98: * HD3 ARG 78 + HG3 ARG 78 OK 98 98 100 100 2.2-3.0 3.0=100 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): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 78 + HG3 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 LYS 77 - HG3 ARG 78 far 4 90 5 - 2.3-6.8 QB ALA 55 - HG3 ARG 78 far 2 96 3 - 4.2-13.0 QB ALA 39 - HG2 PRO 37 far 2 88 3 - 3.9-6.6 HB2 LEU 79 - HG3 ARG 78 far 0 99 0 - 4.3-7.7 HG2 LYS 80 - HG3 ARG 78 far 0 65 0 - 7.2-9.7 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 3 assignments used, quality = 0.28: * HD2 PRO 43 + HA PRO 43 OK 28 28 100 99 4.1-4.1 3.6=91, 1.8/406=83, 2436/4.8=34, 842/3.6=28...(7) HD3 PRO 37 - HA PRO 43 far 1 42 3 - 3.9-16.7 HD2 PRO 37 - HA PRO 43 far 0 42 0 - 5.5-16.8 Violated in 20 structures by 0.61 A. Peak 1308 from c13no.peaks (3.67, 4.29, 63.79 ppm; 4.24 A): 1 out of 2 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 0 33 0 - 6.1-9.5 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 1 assignment used, quality = 0.99: * HD2 PRO 46 + HD3 PRO 46 OK 99 99 100 100 1.8-1.8 1.8=100 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 2 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 46 far 0 99 0 - 7.2-10.8 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 2 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 - 4.4-8.5 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 6 assignments used, quality = 0.97: * HB2 LEU 79 + QD1 LEU 79 OK 97 99 100 98 2.1-3.1 3.1=94, 3.0/939=45, 4.0/586=25, 4.2/2203=13 QB ALA 55 - QD1 LEU 79 far 5 95 5 - 2.9-10.3 HG2 ARG 78 - QD1 LEU 79 far 0 98 0 - 4.3-6.9 HG2 LYS 80 - QD1 LEU 79 far 0 67 0 - 4.4-8.3 HG2 LYS 77 - QD1 LEU 79 far 0 88 0 - 6.1-8.4 HB3 ARG 52 - QD1 LEU 79 far 0 100 0 - 8.0-14.6 Violated in 2 structures by 0.01 A. Peak 1338 from c13no.peaks (1.60, 0.63, 23.11 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 LEU 82 - QD1 LEU 79 far 0 98 0 - 5.0-8.3 HG2 LYS 67 - QD1 LEU 79 far 0 57 0 - 5.2-13.8 HD2 LYS 76 - QD1 LEU 79 far 0 70 0 - 5.3-7.1 HB2 ARG 52 - QD1 LEU 79 far 0 100 0 - 7.5-14.6 HG LEU 50 - QD1 LEU 79 far 0 80 0 - 9.5-17.7 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 2 assignments used, quality = 0.88: * HB2 LEU 50 + QD1 LEU 50 OK 88 88 100 100 2.0-3.1 3.1=100 HB3 LEU 45 - QD1 LEU 50 far 2 65 3 - 4.3-6.5 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 2 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 2 75 3 - 4.4-7.9 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 2 assignments used, quality = 0.84: * HG LEU 50 + QD1 LEU 50 OK 84 84 100 100 2.1-2.1 2.1=100 HB2 ARG 52 - QD1 LEU 50 far 0 75 0 - 6.0-8.5 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 2 assignments used, quality = 0.82: * HA LEU 50 + QD1 LEU 50 OK 82 82 100 100 1.8-3.9 1266=100, 2385/2.1=89, 3.0/599=49, 428/436=39...(10) HB THR 64 - QD1 LEU 50 far 0 82 0 - 8.4-12.1 Violated in 7 structures by 0.02 A. Peak 1346 from c13no.peaks (4.14, 1.86, 41.90 ppm; 3.61 A): 2 out of 9 assignments used, quality = 0.98: * HA LEU 54 + HB3 LEU 54 OK 95 95 100 100 2.3-3.0 3.0=100 HA ALA 55 + HB3 LEU 54 OK 61 97 65 97 4.1-5.2 2.1/1721=52, 3.0/1638=45, ~1722=38, 1347/1.8=34...(11) HB THR 64 - HB3 LEU 66 far 0 85 0 - 6.1-7.9 HB THR 68 - HB3 LEU 66 far 0 85 0 - 6.2-6.9 HA LEU 50 - HB3 LEU 66 far 0 87 0 - 8.4-10.0 HA LEU 50 - HB3 LEU 54 far 0 96 0 - 8.4-13.1 HA LEU 54 - HB3 LEU 66 far 0 86 0 - 9.0-11.4 HA LYS 80 - HB3 LEU 54 far 0 88 0 - 9.0-20.4 HA ARG 78 - HB3 LEU 54 far 0 80 0 - 9.6-18.7 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 4 assignments used, quality = 0.97: HA LEU 54 + HB2 LEU 54 OK 89 89 100 100 2.4-3.0 3.0=100 HA ALA 55 + HB2 LEU 54 OK 73 92 83 96 3.8-4.6 2.1/1722=50, ~1721=33, ~1569=29, 1346/1.8=27...(13) HA ARG 78 - HB2 LEU 54 far 0 74 0 - 8.4-18.7 HA LYS 80 - HB2 LEU 54 far 0 82 0 - 8.7-21.4 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 7 assignments used, quality = 0.84: * HB3 LEU 54 + HA LEU 54 OK 84 84 100 100 2.3-3.0 3.0=100 HB3 ARG 94 - HA GLU 91 far 2 98 3 - 4.0-11.3 HB3 ARG 94 - HA GLU 93 far 0 66 0 - 4.2-6.2 HB2 ARG 78 - HA GLN 81 far 0 69 0 - 7.4-8.4 HB2 ARG 78 - HA LEU 54 far 0 55 0 - 8.1-18.1 HB3 LEU 66 - HA LEU 54 far 0 87 0 - 9.0-11.4 HB3 HIS 75 - HA LEU 54 far 0 60 0 - 9.9-13.9 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 5 assignments used, quality = 0.99: * HB2 LEU 54 + QD1 LEU 54 OK 99 99 100 100 2.0-2.5 3.1=100 HG3 LYS 76 - QD1 LEU 54 far 0 88 0 - 6.1-15.8 HD3 LYS 76 - QD1 LEU 54 far 0 67 0 - 7.9-16.7 HG3 LYS 73 - QD1 LEU 54 far 0 99 0 - 9.0-17.5 HG2 ARG 71 - QD1 LEU 54 far 0 64 0 - 9.5-15.7 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 7 assignments used, quality = 0.98: * HB3 LEU 54 + QD1 LEU 54 OK 98 98 100 100 2.2-2.8 3.1=100 HB2 ARG 78 - QD1 LEU 54 far 0 67 0 - 5.5-14.0 HB3 HIS 75 - QD1 LEU 54 far 0 72 0 - 6.4-12.1 HB3 LEU 66 - QD1 LEU 54 far 0 100 0 - 7.9-11.8 HB3 LYS 67 - QD1 LEU 54 far 0 56 0 - 8.6-14.4 HG3 ARG 71 - QD1 LEU 54 far 0 82 0 - 9.4-14.9 HB3 ARG 71 - QD1 LEU 54 far 0 100 0 - 9.9-15.6 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 3 assignments used, quality = 0.86: * QD1 LEU 54 + HA LEU 54 OK 86 86 100 100 3.5-3.8 3.9=83, 2.1/2517=82, 2.1/755=66, ~907=34...(9) HB2 ARG 58 - HA LEU 54 far 0 62 0 - 6.5-7.9 QD1 LEU 54 - HA GLN 81 far 0 99 0 - 9.9-19.8 Violated in 13 structures by 0.05 A. Peak 1355 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.86: * QD2 LEU 54 + HA LEU 54 OK 86 86 100 100 1.9-3.0 2517=100, 907/3.0=52, 2.1/1354=50, 2.1/755=48...(9) QD2 LEU 82 - HA GLN 81 poor 19 80 33 75 3.9-6.0 535/3.6=29, 2528=28, 1361/5.4=19, ~516=18...(8) QD2 LEU 82 - HA GLU 91 far 0 78 0 - 6.4-23.0 QG2 VAL 102 - HA GLU 293 far 0 66 0 - 7.3-46.2 QG1 VAL 102 - HA GLU 293 far 0 64 0 - 8.4-46.9 QD2 LEU 82 - HA LEU 54 far 0 65 0 - 8.5-20.0 HB2 LEU 45 - HA LEU 54 far 0 86 0 - 8.9-14.4 QG2 VAL 102 - HA GLU 93 far 0 66 0 - 9.7-25.8 Violated in 0 structures by 0.00 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 0 99 0 - 6.2-18.7 HD3 LYS 77 - QD1 LEU 54 far 0 59 0 - 8.8-19.4 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 3 assignments used, quality = 0.99: * QD2 LEU 54 + HG LEU 54 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 82 - HG LEU 54 far 0 74 0 - 7.2-18.8 HB2 LEU 45 - HG LEU 54 far 0 100 0 - 8.3-15.4 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 1 assignment used, quality = 0.25: * QD2 LEU 82 + HA LEU 82 OK 25 26 100 98 2.3-3.5 2.1/1682=64, 4.1=53, 1683/3.0=49, 535/3.0=32...(10) Violated in 10 structures by 0.12 A. Peak 1362 from c13no.peaks (1.78, 1.62, 42.90 ppm; 3.36 A): 2 out of 2 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 3.0-3.0 3.0=100 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 0 assignments used, quality = 0.00: Peak 1368 from c13no.peaks (1.78, 0.91, 25.68 ppm; 3.75 A): 0 out of 0 assignments used, quality = 0.00: 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 2.3-3.7 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 2 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 52 far 0 65 0 - 7.0-11.1 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 3.4-4.2 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 2 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 - 9.2-16.1 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 4 assignments used, quality = 0.88: * HB2 ARG 58 + HA ARG 58 OK 88 88 100 100 2.5-2.9 3.0=100 HG LEU 66 - HA ARG 58 far 0 65 0 - 8.1-9.8 QD1 LEU 54 - HA ARG 58 far 0 60 0 - 8.8-10.3 QD1 ILE 61 - HA ARG 58 far 0 73 0 - 9.3-11.8 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 2 assignments used, quality = 0.61: * HA ARG 58 + HB2 ARG 58 OK 61 61 100 100 2.5-2.9 3.0=100 HA LEU 45 - HB2 ARG 58 far 0 76 0 - 9.7-13.0 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 2 assignments used, quality = 0.55: * HA ARG 58 + HB3 ARG 58 OK 55 55 100 100 2.8-3.0 3.0=100 HA LEU 45 - HB3 ARG 58 far 0 72 0 - 8.7-12.6 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 7 assignments used, quality = 0.65: * HA ARG 58 + HD2 ARG 58 OK 65 66 100 98 1.9-2.5 5.3=65, 811/2151=46, 3.0/2382=45, ~657=36...(9) HA LEU 45 - HD2 ARG 52 far 0 78 0 - 5.5-11.4 HA ARG 58 - HD2 ARG 52 far 0 46 0 - 6.4-8.2 HA LEU 45 - HD2 ARG 58 far 0 99 0 - 6.6-10.3 HA MET 98 - HD2 ARG 94 far 0 86 0 - 6.6-15.7 HA TYR 101 - HD2 ARG 294 far 0 83 0 - 8.1-80.4 HA TYR 101 - HD2 ARG 94 far 0 83 0 - 9.3-25.7 Violated in 0 structures by 0.00 A. Peak 1396 from c13no.peaks (2.58, 4.72, 57.63 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.96: * HB3 TYR 59 + HA TYR 59 OK 96 96 100 100 3.0-3.0 2.9=100 HB2 PHE 60 - HA TYR 59 far 0 92 0 - 4.4-5.7 HB2 HIS 69 - HA TYR 59 far 0 86 0 - 7.9-10.0 HB3 ASP 44 - HA TYR 59 far 0 77 0 - 9.8-12.7 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 3 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 0 99 0 - 5.2-8.1 HB3 TYR 59 - HB3 PHE 60 far 0 100 0 - 6.2-7.1 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): 1 out of 17 assignments used, quality = 0.96: * HA LYS 67 + HB3 LYS 67 OK 96 96 100 100 2.4-3.0 3.0=100 HA LYS 67 - HB3 LYS 76 far 3 62 5 - 3.9-12.0 HB3 SER 63 - HB3 LYS 67 far 0 100 0 - 4.1-7.4 HA THR 68 - HB3 LYS 67 far 0 65 0 - 4.1-5.7 HA SER 63 - HB3 LYS 67 far 0 71 0 - 4.2-6.6 HA PHE 70 - HB3 LYS 76 far 0 50 0 - 5.4-10.4 HA THR 68 - HB3 LYS 76 far 0 37 0 - 5.6-14.3 HA PHE 70 - HB3 LYS 67 far 0 83 0 - 6.7-8.1 HB3 SER 63 - HB3 LYS 76 far 0 68 0 - 6.8-17.9 HA PHE 70 - HB3 LYS 77 far 0 71 0 - 7.4-12.4 HA SER 63 - HB3 LYS 76 far 0 41 0 - 7.4-16.7 HA THR 68 - HB3 LYS 77 far 0 55 0 - 8.4-17.1 HB3 SER 63 - HB2 LYS 80 far 0 75 0 - 8.9-21.6 HA THR 68 - HB2 LYS 80 far 0 42 0 - 9.1-19.2 HB3 SER 63 - HB3 LYS 80 far 0 75 0 - 9.4-23.1 HA LYS 67 - HB2 LYS 80 far 0 69 0 - 9.6-15.9 HA LYS 67 - HB3 LYS 77 far 0 86 0 - 9.8-15.3 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 3 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 - 5.9-7.7 HB3 TYR 59 - HB3 HIS 69 far 0 86 0 - 9.9-11.6 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 3 assignments used, quality = 0.56: * HD3 ARG 71 + HG2 ARG 71 OK 56 56 100 100 2.3-3.0 2.8=100 HD3 ARG 78 - HG2 ARG 71 far 0 58 0 - 6.7-16.8 HB3 CYS 56 - HG2 ARG 71 far 0 44 0 - 7.7-13.7 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 4 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 2.3-3.0 3.0=100 HA HIS 69 - HA SER 72 far 0 71 0 - 7.0-9.6 HA ALA 95 - HA SER 72 far 0 90 0 - 8.3-48.3 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 4 assignments used, quality = 0.95: * HA SER 72 + HB3 SER 72 OK 78 78 100 100 2.3-3.0 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 far 4 43 10 - 3.9-5.9 HA ARG 71 - HB3 SER 72 far 1 43 3 - 4.3-6.5 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 10 assignments used, quality = 0.43: * HD3 LYS 73 + HB3 LYS 73 OK 43 100 100 44 2.0-2.3 3.8=27, 2699/1440=17, 3.0/645=4, ~2282=3 HD3 LYS 73 - HB3 LYS 76 far 0 95 0 - 5.4-9.1 HG LEU 82 - HB3 LYS 80 far 0 59 0 - 5.6-7.5 HG LEU 82 - HB2 LYS 80 far 0 59 0 - 5.8-7.3 HB3 LEU 82 - HB3 LYS 80 far 0 72 0 - 7.3-8.4 HB3 LEU 82 - HB2 LYS 80 far 0 72 0 - 7.4-8.2 HD3 LYS 73 - HB2 LYS 80 far 0 84 0 - 7.6-12.2 HD3 LYS 73 - HB3 LYS 80 far 0 84 0 - 8.2-13.6 HG LEU 82 - HB3 LYS 76 far 0 70 0 - 8.6-11.1 HB3 LEU 82 - HB3 LYS 76 far 0 83 0 - 9.4-12.6 Violated in 0 structures by 0.00 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 3 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 73 far 0 80 0 - 6.9-52.9 HA LYS 77 - HG3 LYS 73 far 0 100 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 1440 from c13no.peaks (1.91, 4.03, 59.78 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.97: * HB3 LYS 73 + HA LYS 73 OK 97 99 100 98 2.4-3.0 3.0=93, 1436/2699=29, 2308/3.6=28, 2.9/2282=19...(8) HB3 LYS 76 - HA LYS 73 far 5 94 5 - 3.4-5.1 HB3 HIS 75 - HA LYS 73 far 0 75 0 - 4.0-7.4 HB3 LYS 67 - HA LYS 73 far 0 87 0 - 4.8-12.0 HB3 LYS 77 - HA LYS 73 far 0 99 0 - 4.8-7.3 HB2 LYS 80 - HA LYS 73 far 0 98 0 - 6.7-10.3 HB3 LYS 80 - HA LYS 73 far 0 98 0 - 7.7-12.0 HB2 ARG 78 - HA LYS 73 far 0 80 0 - 8.0-9.5 Violated in 9 structures by 0.04 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 7 assignments used, quality = 0.70: HE3 LYS 76 + HD2 LYS 76 OK 70 70 100 100 2.2-2.9 3.0=100 HB2 HIS 75 - HD2 LYS 76 poor 16 72 23 - 3.2-7.8 HE3 LYS 80 - HD2 LYS 76 far 13 87 15 - 3.7-8.1 HE3 LYS 67 - HD2 LYS 76 far 11 85 13 - 2.0-14.7 HG SER 63 - HD2 LYS 76 far 0 72 0 - 7.0-16.6 HB3 HIS 69 - HD2 LYS 76 far 0 44 0 - 8.6-15.0 HD2 ARG 94 - HD2 LYS 76 far 0 70 0 - 9.7-42.4 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 1 assignment used, quality = 0.72: HA LYS 76 + HD2 LYS 76 OK 72 72 100 100 4.1-4.6 5.0=94, 169/3.0=86, 170/3.0=86, ~612=44...(16) 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): 1 out of 11 assignments used, quality = 0.69: * HB3 LYS 76 + HA LYS 76 OK 69 69 100 100 2.3-3.0 3.0=100 HB2 LYS 80 - HA LYS 76 far 1 41 3 - 4.1-6.7 HB3 HIS 75 - HA LYS 76 far 0 79 0 - 4.3-5.6 HB2 ARG 78 - HA LYS 76 far 0 78 0 - 4.5-5.1 HB3 ARG 71 - HA LYS 76 far 0 55 0 - 4.6-12.5 HB3 LYS 67 - HA LYS 76 far 0 75 0 - 4.7-13.2 HB3 LYS 80 - HA LYS 76 far 0 41 0 - 5.1-7.8 HB3 LYS 77 - HA LYS 76 far 0 55 0 - 5.4-6.5 HB3 LEU 54 - HA LYS 76 far 0 43 0 - 6.1-16.3 HB3 LYS 73 - HA LYS 76 far 0 49 0 - 7.1-8.5 HB3 LEU 66 - HA LYS 76 far 0 59 0 - 8.5-15.0 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 3 assignments used, quality = 0.68: HA LYS 73 + HD3 LYS 73 OK 68 72 100 95 2.7-4.3 1440/3.8=69, 5.0=59, 2282/3.0=37, ~408=25 HA3 GLY 97 - HD3 LYS 73 far 0 52 0 - 5.4-53.3 HA LYS 77 - HD3 LYS 73 far 0 72 0 - 6.6-9.3 Violated in 10 structures by 0.04 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 4 assignments used, quality = 0.00: HA GLN 81 + HB2 GLU 85 far 2 95 3 - 2.5-13.9 HA LYS 80 + HB2 GLU 85 far 0 99 0 - 5.1-11.6 HA ARG 78 + HB2 GLU 85 far 0 97 0 - 6.7-16.1 HA GLU 91 + HB2 GLU 85 far 0 99 0 - 9.1-19.1 Violated in 20 structures by 3.58 A. Peak 1458 from c13no.peaks (1.42, 4.13, 57.73 ppm; 3.45 A): 1 out of 10 assignments used, quality = 0.50: HG2 ARG 78 + HA ARG 78 OK 50 51 100 99 2.7-3.8 3.8=77, 3.0/1459=48, 3.0/2522=48, 1.8/2523=37...(12) HG2 LYS 77 - HA ARG 78 far 1 56 3 - 3.6-6.7 QB ALA 55 - HA ARG 78 far 0 54 0 - 5.2-15.3 HB2 LEU 79 - HA ARG 78 far 0 33 0 - 5.8-6.6 HG2 LYS 77 - HA GLN 81 far 0 52 0 - 6.9-10.4 QB ALA 57 - HA ARG 78 far 0 34 0 - 7.0-20.8 HB2 LEU 79 - HA GLN 81 far 0 30 0 - 7.3-8.5 HG2 ARG 78 - HA GLN 81 far 0 47 0 - 7.5-9.8 QB ALA 55 - HA GLN 81 far 0 50 0 - 8.2-19.0 HG2 LYS 77 - HA GLU 91 far 0 68 0 - 9.7-30.7 Violated in 16 structures by 0.23 A. Peak 1459 from c13no.peaks (4.13, 3.46, 43.16 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.68: * HA ARG 78 + HD2 ARG 78 OK 68 68 100 100 2.1-4.1 2521=95, 2522/1.8=74, 1458/3.0=64, 3.0/2199=37...(10) HA HIS 75 - HD2 ARG 78 far 3 47 8 - 2.1-6.3 HA GLN 81 - HD2 ARG 78 far 0 66 0 - 6.2-9.0 HA ALA 55 - HD2 ARG 78 far 0 73 0 - 6.7-19.9 HA LYS 80 - HD2 ARG 78 far 0 72 0 - 6.8-10.0 HB THR 68 - HD2 ARG 78 far 0 73 0 - 9.7-19.9 Violated in 7 structures by 0.09 A. Peak 1460 from c13no.peaks (4.13, 3.20, 43.16 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.68: * HA ARG 78 + HD3 ARG 78 OK 68 68 100 100 2.4-3.9 2522=87, 1459/1.8=78, 1458/3.0=67, 2523/3.0=33...(10) HA HIS 75 - HD3 ARG 78 far 8 47 18 - 2.8-5.8 HA GLN 81 - HD3 ARG 78 far 0 66 0 - 6.7-9.4 HA ALA 55 - HD3 ARG 78 far 0 73 0 - 7.8-19.3 HA LYS 80 - HD3 ARG 78 far 0 72 0 - 8.3-10.1 HB THR 68 - HD3 ARG 78 far 0 73 0 - 9.4-19.1 HB THR 64 - HD3 ARG 78 far 0 73 0 - 9.8-23.5 Violated in 5 structures by 0.06 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 3 assignments used, quality = 0.72: * HG3 ARG 78 + HD2 ARG 78 OK 72 72 100 100 2.3-3.0 3.0=100 HB2 GLU 85 - HD2 ARG 78 far 0 74 0 - 8.1-19.5 HB3 GLU 91 - HD2 ARG 78 far 0 71 0 - 9.7-33.6 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 2 assignments used, quality = 0.00: HD3 ARG 78 + HB2 GLU 85 far 0 100 0 - 8.5-19.6 HD3 ARG 94 + HB2 GLU 85 far 0 99 0 - 8.7-29.6 Violated in 20 structures by 8.67 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 2.5-3.0 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 5 assignments used, quality = 0.77: * HA GLN 81 + HB3 GLN 81 OK 77 77 100 100 2.7-3.0 3.0=100 HA ARG 78 - HB3 GLN 81 poor 16 44 93 39 2.0-4.5 2589=21, 2427/3.9=10, 586/3.0=8, 2214/3.0=5 HA LYS 80 - HB3 GLN 81 far 0 52 0 - 5.4-6.3 HA ALA 55 - HB3 GLN 81 far 0 66 0 - 7.5-24.1 HA GLU 91 - HB3 GLN 81 far 0 73 0 - 9.9-28.2 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 1 assignment used, quality = 0.84: * HB2 HIS 51 + HB3 HIS 51 OK 84 84 100 100 1.8-1.8 1.8=100 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 1 assignment used, quality = 0.61: * HB3 HIS 51 + HB2 HIS 51 OK 61 61 100 100 1.8-1.8 1.8=100 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 2 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 - 10.0-15.8 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 1 assignment used, quality = 0.78: * HD2 HIS 51 + HB2 HIS 51 OK 78 78 100 100 2.7-3.8 4.0=100 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 3 assignments used, quality = 0.86: * H HIS 51 + HB2 HIS 51 OK 86 86 100 100 2.2-3.8 4.0=100 H ILE 61 - HB2 HIS 51 lone 6 86 65 10 4.3-6.8 1486/1.8=9 H ASN 65 - HB2 HIS 51 far 2 65 3 - 5.2-6.9 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 1 assignment used, quality = 0.77: * HD2 HIS 51 + HB3 HIS 51 OK 77 77 100 100 2.7-4.0 4.0=100 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 3 assignments used, quality = 0.84: * H HIS 51 + HB3 HIS 51 OK 84 84 100 100 2.2-3.8 4.0=100 H ILE 61 - HB3 HIS 51 poor 12 84 40 37 4.5-7.6 458/1699=15, 4.6/880=12, 994/108=9, 1484/1.8=5 H ASN 65 - HB3 HIS 51 far 8 63 13 - 5.0-8.0 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 7 assignments used, quality = 0.76: HB3 ARG 71 + HA PHE 70 OK 44 75 65 91 4.4-6.3 2620=42, 4.7/627=30, 6.6/1512=29, 3.0/2610=26...(8) HG3 ARG 71 + HA PHE 70 OK 37 49 80 96 3.4-5.9 1603/3.6=52, 247/3.0=42, 2610=33, 3.0/2620=29...(10) * HB3 HIS 75 + HA PHE 70 OK 31 56 58 95 3.0-6.4 4.0/2456=55, ~1506=50, 2620=43, 1.8/1505=41 HB3 LEU 66 - HA PHE 70 far 0 76 0 - 6.4-9.4 HB3 LYS 67 - HA PHE 70 far 0 45 0 - 6.7-8.1 HB3 LEU 54 - HA PHE 70 far 0 70 0 - 6.7-11.7 HB2 ARG 78 - HA PHE 70 far 0 52 0 - 7.0-12.1 Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (2.98, 3.81, 57.10 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.74: HB3 HIS 69 + HA PHE 70 OK 49 54 95 95 4.4-5.6 4.0/1514=48, ~246=44, 4.0/2454=43, 1495/3.6=37...(7) HB2 HIS 75 + HA PHE 70 OK 48 73 68 97 2.0-6.0 1506/3.0=68, 202/2456=53, 2619=36, 1.8/2620=34...(7) HE3 LYS 67 - HA PHE 70 far 0 76 0 - 5.4-10.8 HE3 LYS 76 - HA PHE 70 far 0 72 0 - 8.6-11.5 Violated in 6 structures by 0.02 A. Peak 1506 from c13no.peaks (2.97, 3.11, 37.33 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.80: HB2 HIS 75 + HB3 PHE 70 OK 80 98 95 86 2.3-4.9 202/201=54, 1.8/1507=35, 2619/3.0=28, ~2620=16...(7) HE3 LYS 67 - HB3 PHE 70 far 5 94 5 - 2.5-8.2 HB3 HIS 69 - HB3 PHE 70 far 0 89 0 - 4.8-6.3 HE3 LYS 76 - HB3 PHE 70 far 0 98 0 - 6.1-10.4 HG SER 63 - HB3 PHE 70 far 0 98 0 - 7.4-10.6 HE3 LYS 80 - HB3 PHE 70 far 0 84 0 - 9.8-16.1 Violated in 17 structures by 0.42 A. Peak 1507 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.87: HB3 HIS 75 + HB3 PHE 70 OK 75 92 83 99 3.0-5.6 1.8/1506=91, 4.0/201=65, 2620/3.0=32, ~2619=29 HB3 LYS 67 + HB3 PHE 70 OK 48 83 65 89 4.1-5.6 3.0/2189=51, 492/491=48, ~1979=40, ~170=25 HB3 LYS 76 - HB3 PHE 70 far 13 72 18 - 4.0-9.6 HB3 ARG 71 - HB3 PHE 70 far 7 91 8 - 5.1-6.7 HB3 LEU 66 - HB3 PHE 70 far 0 93 0 - 5.4-8.0 HB2 ARG 78 - HB3 PHE 70 far 0 89 0 - 6.9-11.0 HB3 LEU 54 - HB3 PHE 70 far 0 81 0 - 7.2-11.5 Violated in 12 structures by 0.09 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 2.3-2.7 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 1 assignment used, quality = 0.97: * H ARG 71 + HB3 PHE 70 OK 97 97 100 100 2.3-4.1 643=100, 1567/237=65, 645/491=35, 1495/6.8=22...(13) Violated in 2 structures by 0.01 A. Peak 1510 from c13no.peaks (7.59, 3.11, 37.33 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: H HIS 69 + HB3 PHE 70 OK 97 97 100 100 4.2-4.9 491=94, 487/237=65, 1514/3.0=63, 645/643=53...(11) * QE PHE 70 + HB3 PHE 70 OK 69 69 100 100 4.4-4.5 4.4=100 H LYS 80 - HB3 PHE 70 far 0 94 0 - 9.9-12.4 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 2 assignments used, quality = 0.96: * H PHE 70 + HB3 PHE 70 OK 96 96 100 100 2.2-2.7 237=90, 243/2.4=55, 1567/643=43, 487/491=38...(11) H THR 64 - HB3 PHE 70 far 0 92 0 - 9.7-10.5 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 97 1.9-3.0 3.7=78, 243/3.0=42, ~237=24, 173/296=23...(13) 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 1 assignment used, quality = 0.75: * H ARG 71 + HA PHE 70 OK 75 75 100 100 2.6-3.6 3.6=100 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 1 assignment used, quality = 0.67: H HIS 69 + HA PHE 70 OK 67 67 100 99 5.0-5.1 487/3.0=61, 645/3.6=57, 491/3.0=51, 1943/6.1=33...(10) Reference assignment not found: QE PHE 70 - HA PHE 70 Violated in 20 structures by 0.59 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 2.8-2.9 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 2.4-3.0 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 2.4-3.0 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 1 assignment used, quality = 0.69: * HB2 CYS 56 + HB3 ARG 58 OK 69 75 93 100 2.7-5.5 2019=89, 1522/1.8=75, ~2023=70, 2479/3.0=66...(10) Violated in 13 structures by 0.22 A. Peak 1522 from c13no.peaks (2.64, 0.97, 36.36 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.73: * HB2 CYS 56 + HB2 ARG 58 OK 73 79 93 100 2.2-4.8 2019/1.8=86, 2479/3.0=72, 1.8/2023=62, ~2021=62...(9) 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 1 assignment used, quality = 0.48: * QE PHE 60 + HB3 ARG 58 OK 48 48 100 100 2.4-3.8 2475/1.8=80, 2.2/278=75, 2.2/111=64, 663/4.0=57...(12) Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (7.27, 1.34, 36.36 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.66: * H ARG 58 + HB3 ARG 58 OK 66 66 100 100 2.3-3.4 4.0=100 H LEU 50 - HB3 ARG 58 far 0 62 0 - 9.4-12.2 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 2 assignments used, quality = 0.75: * H TYR 59 + HB3 ARG 58 OK 75 75 100 100 2.4-3.8 4.4=95, 811/3.0=83, 816/1.8=83, 1920/3.0=60...(13) HE1 HIS 69 - HB3 ARG 58 far 3 66 5 - 4.0-8.6 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 0 assignments used, quality = 0.00: Peak 1527 from c13no.peaks (7.28, 0.97, 36.36 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.59: * H ARG 58 + HB2 ARG 58 OK 59 59 100 100 2.3-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (8.34, 0.97, 36.36 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.84: * H TYR 59 + HB2 ARG 58 OK 80 80 100 100 2.5-4.2 4.4=100 HE1 HIS 69 + HB2 ARG 58 OK 21 71 50 59 3.4-7.6 2010/2023=35, 48/1530=33, 323/1101=5 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 2.5-5.1 2.2/1523=85, 1530/1.8=80, ~277=79, 278=76...(8) Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (5.90, 0.97, 36.36 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.73: HZ PHE 60 + HB2 ARG 58 OK 73 73 100 100 3.6-4.8 2.2/277=98, 1529/1.8=84, ~1523=68, ~156=64...(7) Violated in 2 structures by 0.05 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 3 assignments used, quality = 0.90: * 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 20 64 50 64 3.6-7.0 3.6/1842=47, 6.9=18, 6.9/1860=15 HA PRO 43 - HG3 GLU 40 far 0 93 0 - 7.3-12.1 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 6 assignments used, quality = 0.00: HA TYR 87 + HB3 GLU 90 far 0 62 0 - 5.0-10.1 HA GLU 85 + HB3 GLU 90 far 0 61 0 - 7.4-15.2 HA TYR 87 + HB3 GLU 93 far 0 96 0 - 7.4-19.1 HA GLU 85 + HB3 GLU 93 far 0 95 0 - 7.5-25.9 HA GLU 85 + HB3 GLU 91 far 0 85 0 - 8.2-20.3 HA TYR 87 + HB3 GLU 91 far 0 85 0 - 9.1-14.0 Violated in 20 structures by 3.61 A. Peak 1535 from c13no.peaks (4.60, 2.32, 36.38 ppm; 3.94 A): 1 out of 5 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 0 93 0 - 6.1-9.6 HA GLU 85 - HG2 GLU 93 far 0 73 0 - 6.2-26.8 HA ASP 44 - HG3 GLU 285 far 0 65 0 - 6.9-86.8 HA TYR 87 - HG2 GLU 93 far 0 65 0 - 8.1-19.7 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (4.17, 2.30, 36.38 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.89: * HA GLU 93 + HG2 GLU 93 OK 89 90 100 99 2.7-3.6 234=97, 3.0/570=43, 3.0/1841=18, ~295=17...(8) HA GLN 81 - HG3 GLU 85 far 5 71 8 - 2.0-13.2 HA GLU 91 - HG2 GLU 93 far 0 58 0 - 4.7-10.0 HA GLU 93 - HG3 GLU 85 far 0 92 0 - 8.3-25.1 HA GLU 91 - HG3 GLU 85 far 0 59 0 - 8.3-20.4 HA GLN 81 - HG2 GLU 93 far 0 69 0 - 8.3-30.0 Violated in 9 structures by 0.07 A. Peak 1537 from c13no.peaks (3.82, 2.30, 36.38 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 43 + HG3 GLU 285 far 2 66 3 - 5.3-88.3 HA3 GLY 99 + HG2 GLU 93 far 0 88 0 - 8.1-19.8 Violated in 20 structures by 11.13 A. Peak 1538 from c13no.peaks (4.17, 2.05, 30.29 ppm; 3.00 A): 2 out of 9 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 2.4-3.0 3.0=100 HA GLU 93 - HB3 GLU 91 far 2 86 3 - 3.8-7.9 HA GLU 91 - HB3 GLU 93 far 0 62 0 - 4.6-8.9 HA GLU 91 - HB3 GLU 90 far 0 36 0 - 5.1-5.6 HA GLN 81 - HB3 GLU 90 far 0 44 0 - 6.6-21.9 HA GLU 93 - HB3 GLU 90 far 0 63 0 - 7.3-11.9 HA GLN 81 - HB3 GLU 91 far 0 63 0 - 8.7-27.0 HA GLN 81 - HB3 GLU 93 far 0 74 0 - 9.6-31.7 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 0 assignments used, quality = 0.00: Peak 1542 from c13no.peaks (2.89, 4.34, 56.76 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.88: * HB3 ASN 65 + HA ASN 65 OK 82 82 100 100 2.6-3.0 3.0=100 HA LEU 66 + HA ASN 65 OK 32 52 68 90 4.7-4.8 5.4=37, ~715=26, ~419=25, ~717=24...(11) 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 2 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 3 55 5 - 4.4-8.3 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 2 assignments used, quality = 0.58: HA GLU 85 + HB3 GLU 85 OK 58 58 100 100 2.3-2.9 3.0=100 HA TYR 87 - HB3 GLU 85 poor 11 56 20 - 3.7-8.8 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 1 assignment used, quality = 0.59: * H CYS 56 + QB ALA 55 OK 59 59 100 100 2.5-3.0 3.6=100 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 5 assignments used, quality = 0.62: * H ALA 39 + QB ALA 39 OK 62 62 100 100 2.0-2.9 2.9=100 H PHE 70 - QB ALA 55 far 0 41 0 - 5.8-8.1 H GLY 49 - QB ALA 39 far 0 74 0 - 6.7-12.8 H LEU 82 - QB ALA 55 far 0 58 0 - 6.8-18.2 H THR 64 - QB ALA 39 far 0 80 0 - 7.1-21.1 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 2 assignments used, quality = 0.83: * H GLU 40 + QB ALA 39 OK 83 83 100 100 1.7-3.4 273=94, 2315/2.1=77, 3.0/280=48, 276/2.9=48...(11) H GLU 85 - QB ALA 239 far 0 92 0 - 8.1-57.2 Violated in 2 structures by 0.00 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 1 assignment used, quality = 0.00: HG3 GLU 40 + QG2 ILE 61 far 0 86 0 - 8.5-17.7 Reference assignment not found: HB3 PRO 46 - QG2 ILE 61 Violated in 20 structures by 10.41 A. Peak 1568 from c13no.peaks (2.89, 1.03, 18.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 65 + QG2 ILE 61 OK 98 98 100 100 3.1-4.8 3.5/1573=52, 1523/878=49, 2533/3.2=48, 3.5/1575=48...(20) HA LEU 66 - QG2 ILE 61 far 0 67 0 - 6.1-8.0 Violated in 5 structures by 0.09 A. Peak 1573 from c13no.peaks (7.15, 1.03, 18.25 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: * HD22 ASN 65 + QG2 ILE 61 OK 96 98 98 100 2.7-4.9 1.7/1575=69, 2158/196=65, 3.5/1568=57, 1059=52...(15) QD PHE 41 - QG2 ILE 61 far 0 99 0 - 6.3-11.7 Violated in 2 structures by 0.04 A. Peak 1574 from c13no.peaks (7.40, 1.03, 18.25 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.94: * H ASP 62 + QG2 ILE 61 OK 94 94 100 100 2.9-3.6 878=78, 459/1576=55, 885/2.1=52, 1591/3.2=51...(17) Violated in 0 structures by 0.00 A. Peak 1575 from c13no.peaks (8.70, 1.03, 18.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.96: * HD21 ASN 65 + QG2 ILE 61 OK 96 96 100 100 2.7-4.5 1.7/1573=85, 2164/196=71, 3.5/1568=65, 1050=61...(15) H CYS 53 - QG2 ILE 61 far 0 97 0 - 7.6-8.8 H ARG 52 - QG2 ILE 61 far 0 78 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (8.79, 1.03, 18.25 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.99: * H ILE 61 + QG2 ILE 61 OK 99 100 100 100 1.7-2.1 453=85, 454/2.1=57, 2165/196=43, 456/3.2=41...(15) H ASN 65 - QG2 ILE 61 far 0 84 0 - 4.9-6.0 H HIS 51 - QG2 ILE 61 far 0 100 0 - 5.9-7.4 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 1 assignment used, quality = 0.72: * H ASP 62 + HB ILE 61 OK 72 72 100 100 4.2-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.80, 1.99, 39.15 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.81: H ILE 61 + HB ILE 61 OK 81 81 100 100 3.4-3.7 454=97, 1576/2.1=79, 456/3.0=56, 1586/3.0=55...(12) H HIS 51 - HB ILE 61 far 0 77 0 - 6.3-8.4 H ASN 65 - HB ILE 61 far 0 50 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (1.66, 1.99, 39.17 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1581 from c13no.peaks (2.92, 1.49, 27.61 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASP 62 + HG12 ILE 61 OK 98 98 100 99 2.2-3.7 2159/2.1=77, 3.8/1591=59, 466/1586=53, 2.9/1583=38...(10) Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (3.95, 1.49, 27.61 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.85: * HA ILE 61 + HG12 ILE 61 OK 85 85 100 100 3.2-3.6 4.1=100 HA2 GLY 49 - HG12 ILE 61 far 0 87 0 - 8.9-11.0 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 2 assignments used, quality = 1.00: HA ASP 62 + HG12 ILE 61 OK 100 100 100 100 3.7-4.3 2.9/1591=73, 2.9/1581=68, 2637/2.1=59, ~883=49...(14) HA2 GLY 47 + HG12 ILE 61 OK 68 98 73 95 3.9-8.5 2633/3.2=66, 2555/4.1=63, 2160/2.1=58 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (4.32, 1.49, 27.61 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 39 + HG12 ILE 61 far 2 92 3 - 5.5-23.0 HA GLU 40 + HG12 ILE 61 far 2 68 3 - 5.6-19.7 HA ASN 65 + HG12 ILE 61 far 0 60 0 - 5.8-8.4 Violated in 20 structures by 2.83 A. Peak 1585 from c13no.peaks (7.16, 1.49, 27.61 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.86: * HD22 ASN 65 + HG12 ILE 61 OK 86 88 98 100 2.1-5.6 1.7/1592=85, 1060/2.1=81, 1057/1.8=73, 1573/3.2=73...(15) QD PHE 41 - HG12 ILE 61 far 0 100 0 - 7.1-12.5 Violated in 2 structures by 0.08 A. Peak 1586 from c13no.peaks (8.80, 1.49, 27.61 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.5-4.1 460=83, 456/1.8=76, 1576/3.2=65, 462/2.1=64...(14) H ASN 65 - HG12 ILE 61 far 5 70 8 - 4.1-6.3 H HIS 51 - HG12 ILE 61 far 0 98 0 - 6.1-8.6 Violated in 13 structures by 0.05 A. Peak 1587 from c13no.peaks (2.89, 1.33, 27.56 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASN 65 + HG13 ILE 61 OK 98 98 100 100 2.1-4.8 2533/1.8=85, 1568/3.2=77, 3.5/1593=61, 1523/883=61...(19) HA LEU 66 - HG13 ILE 61 far 0 67 0 - 6.4-8.8 HB3 TYR 101 - HG2 ARG 294 far 0 98 0 - 8.6-80.6 HB3 TYR 101 - HG2 ARG 94 far 0 98 0 - 9.5-26.2 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (7.17, 1.33, 27.56 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.67: * HD22 ASN 65 + HG13 ILE 61 OK 67 67 100 100 2.0-4.2 1.7/1593=91, 1585/1.8=85, ~1051=75, ~2164=73...(14) QD PHE 41 - HG13 ILE 61 far 0 94 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 1590 from c13no.peaks (8.81, 1.33, 27.56 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.89: * H ILE 61 + HG13 ILE 61 OK 89 89 100 100 2.5-3.4 456=76, 1586/1.8=65, 1579/3.0=53, 462/2.1=50...(14) H HIS 51 - HG13 ILE 61 far 0 77 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 1591 from c13no.peaks (7.40, 1.49, 27.61 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.94: * H ASP 62 + HG12 ILE 61 OK 94 94 100 100 2.6-3.7 1574/3.2=65, 884=63, 1594/1.8=61, 2163/2.1=58...(17) 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 2 assignments used, quality = 0.90: * HD21 ASN 65 + HG12 ILE 61 OK 90 90 100 100 2.8-4.3 2164/2.1=82, 1593/1.8=75, 1.7/1585=74, 1575/3.2=65...(13) H ARG 52 - HG12 ILE 61 far 0 65 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.71, 1.33, 27.56 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.79: * HD21 ASN 65 + HG13 ILE 61 OK 79 79 100 100 1.9-3.2 2164/2.1=82, 1592/1.8=82, 1.7/1589=68, ~2158=65...(14) H CYS 53 - HG13 ILE 61 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (7.40, 1.33, 27.56 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.93: * H ASP 62 + HG13 ILE 61 OK 93 93 100 100 2.3-2.8 1591/1.8=92, 883=82, 1574/3.2=79, 2163/2.1=76...(17) Violated in 0 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 2 assignments used, quality = 0.73: * HA ARG 71 + HB2 ARG 71 OK 73 73 100 100 2.2-3.0 3.0=100 HA ASP 74 - HB2 ARG 71 far 2 47 5 - 4.3-11.7 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 1 assignment used, quality = 0.73: * H ARG 71 + HB2 ARG 71 OK 73 73 100 100 2.2-4.0 3.8=100 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 3 assignments used, quality = 0.90: * HG3 ARG 71 + HB2 ARG 71 OK 72 73 100 99 2.5-3.0 3.0=95, 2.8/452=36, 1603/3.8=24, ~1601=19...(8) HB3 ARG 71 + HB2 ARG 71 OK 65 65 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 ARG 71 far 0 62 0 - 9.6-13.4 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 2 assignments used, quality = 0.70: * HA ARG 71 + HG2 ARG 71 OK 70 71 100 100 2.5-4.0 3.9=96, 3.0/642=57, ~1603=36, ~452=27...(11) HA ASP 74 - HG2 ARG 71 far 0 46 0 - 5.4-13.1 Violated in 2 structures by 0.01 A. Peak 1602 from c13no.peaks (7.20, 1.70, 27.93 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.71: * H ARG 71 + HG2 ARG 71 OK 71 71 100 100 2.1-4.0 642=96, 1603/1.8=78, 3.0/1601=66, 647/2.8=59...(11) 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 1 assignment used, quality = 0.97: * H ARG 71 + HG3 ARG 71 OK 97 97 100 100 1.7-3.5 642/1.8=83, 4.9=59, 647/2.8=58, 2478/1886=45...(12) 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 6 assignments used, quality = 0.67: * HG2 ARG 71 + HB2 ARG 71 OK 67 67 100 100 2.2-3.0 3.0=100 HD3 LYS 80 - HB2 ARG 71 far 0 73 0 - 5.1-18.6 HG3 LYS 76 - HB2 ARG 71 far 0 51 0 - 5.2-11.0 HD3 LYS 76 - HB2 ARG 71 far 0 66 0 - 5.6-12.5 HD3 LYS 67 - HB2 ARG 71 far 0 73 0 - 5.9-11.9 HD3 LYS 77 - HB2 ARG 71 far 0 63 0 - 6.7-15.3 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 = 0.92: * H LEU 54 + HG LEU 54 OK 92 92 100 100 2.2-4.3 393/2.9=62, 3.0/755=59, 5.2=50, ~2517=44...(9) H GLY 47 - HG LEU 54 far 0 91 0 - 8.1-18.5 Violated in 7 structures by 0.04 A. Peak 1610 from c13no.peaks (0.95, 3.07, 40.32 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.47: * QD1 LEU 50 + HB3 PHE 41 OK 47 63 75 99 2.1-7.2 2510/2.4=74, 2.1/1611=71, 279/1616=42, ~2507=42...(7) QD1 ILE 61 - HB3 PHE 41 far 0 71 0 - 8.8-15.5 QG2 VAL 84 - HB3 PHE 41 far 0 78 0 - 9.7-32.3 Violated in 10 structures by 0.60 A. Peak 1611 from c13no.peaks (0.80, 3.07, 40.32 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.46: * QD2 LEU 50 + HB3 PHE 41 OK 46 77 60 100 2.2-8.5 2384=79, 2.1/1610=76, 2507/2.4=63, ~125=51...(7) Violated in 11 structures by 0.85 A. Peak 1612 from c13no.peaks (4.27, 3.07, 40.32 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.45: HA GLU 40 + HB3 PHE 41 OK 45 46 100 98 3.9-4.8 931/930=73, 3.0/1618=60, 5.6=42, 6.9/500=21...(9) HA PRO 43 - HB3 PHE 41 far 0 78 0 - 5.1-7.2 Violated in 18 structures by 0.30 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 TYR 87 + HB3 PHE 41 far 0 42 0 - 8.4-45.1 HA ASP 44 + HB3 PHE 41 far 0 69 0 - 9.1-10.9 Violated in 20 structures by 5.12 A. Peak 1614 from c13no.peaks (7.04, 3.07, 40.32 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 59 + HB3 PHE 41 far 0 76 0 - 7.5-11.2 Violated in 20 structures by 5.36 A. Peak 1615 from c13no.peaks (7.16, 3.07, 40.32 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.78: * QD PHE 41 + HB3 PHE 41 OK 78 78 100 100 2.3-2.7 2.4=100 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 3 assignments used, quality = 0.61: * QE PHE 41 + HB3 PHE 41 OK 61 68 100 90 4.4-4.5 128=71, 279/1610=29, 6.5/930=19, 6.7/500=17...(7) H LEU 50 - HB3 PHE 41 far 4 77 5 - 4.2-9.8 HZ PHE 41 - HB3 PHE 41 far 0 72 0 - 5.8-5.8 Violated in 20 structures by 0.56 A. Peak 1617 from c13no.peaks (8.10, 3.07, 40.32 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.89: * H PHE 41 + HB3 PHE 41 OK 77 78 100 98 2.9-3.4 930=89, 935/2.4=32, 931/1612=31, 4.6/500=20...(10) H ASP 42 + HB3 PHE 41 OK 54 62 100 88 1.9-3.6 500=41, 496/3.0=38, 505/2.4=28, 4.6/930=23...(9) H GLY 48 - HB3 PHE 41 far 0 62 0 - 5.3-11.2 Violated in 3 structures by 0.00 A. Peak 1618 from c13no.peaks (8.21, 3.07, 40.32 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.71: H GLU 40 + HB3 PHE 41 OK 71 73 100 97 3.6-4.8 3.0/1612=64, 4.6/930=50, 1533/6.2=30, 277/6.2=30...(10) Violated in 17 structures by 0.11 A. Peak 1638 from c13no.peaks (8.38, 1.86, 41.90 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.99: * H ALA 55 + HB3 LEU 54 OK 99 99 100 100 2.6-3.6 4.3=98, 2.9/1721=62, 799/2.9=61, 803/3.1=56...(12) HE1 HIS 69 - HB3 LEU 54 far 0 63 0 - 7.6-11.7 H ALA 55 - HB3 LEU 66 far 0 92 0 - 8.1-11.0 HE1 HIS 69 - HB3 LEU 66 far 0 55 0 - 8.7-10.8 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 3 assignments used, quality = 0.92: * H LEU 54 + HB3 LEU 54 OK 92 92 100 100 2.1-3.6 4.0=100 H LEU 54 - HB3 LEU 66 far 0 83 0 - 6.5-9.4 H GLY 47 - HB3 LEU 66 far 0 82 0 - 8.8-14.0 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 1 assignment used, quality = 0.95: * H LEU 54 + HB2 LEU 54 OK 95 95 100 100 2.2-3.6 4.0=100 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 2 assignments used, quality = 0.61: * H LYS 67 + HB3 LEU 66 OK 61 61 100 100 2.2-3.8 4.2=100 H LYS 67 - HB3 LEU 54 far 0 62 0 - 9.7-13.2 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 5 assignments used, quality = 0.84: * H LEU 66 + HB3 LEU 66 OK 84 84 100 100 2.1-3.4 4.1=100 H ARG 58 - HB3 LEU 54 far 0 98 0 - 6.5-7.9 H LEU 50 - HB3 LEU 66 far 0 56 0 - 7.1-10.2 H LEU 50 - HB3 LEU 54 far 0 57 0 - 7.4-14.3 H ARG 58 - HB3 LEU 66 far 0 98 0 - 7.5-10.2 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 11 assignments used, quality = 0.99: * HA SER 63 + HB3 LEU 66 OK 98 98 100 100 1.9-3.8 1965=100, 1966/1.8=71, 1647/3.0=62, 716/712=57...(11) HA LYS 67 + HB3 LEU 66 OK 28 86 33 99 3.8-5.6 ~567=40, 3.0/562=34, 6.0=31, ~1540=27...(19) HB3 SER 63 + HB3 LEU 66 OK 21 67 33 97 3.9-6.4 3.0/1965=66, ~1966=37, ~1647=28, ~1967=27...(12) HA PHE 70 - HB3 LEU 66 far 0 96 0 - 6.4-9.4 HA3 GLY 48 - HB3 LEU 54 far 0 77 0 - 6.6-17.7 HA PHE 70 - HB3 LEU 54 far 0 97 0 - 6.7-11.7 HA3 GLY 48 - HB3 LEU 66 far 0 76 0 - 7.0-13.6 HA THR 68 - HB3 LEU 66 far 0 98 0 - 7.3-8.4 HA LYS 67 - HB3 LEU 54 far 0 87 0 - 8.4-12.1 HD2 PRO 46 - HB3 LEU 66 far 0 56 0 - 9.5-14.6 HA SER 63 - HB3 LEU 54 far 0 98 0 - 10.0-13.8 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 6 assignments used, quality = 0.99: HA LYS 67 + HA LEU 66 OK 96 97 100 100 4.7-4.8 5.4=66, ~564=41, ~714=41, ~567=38...(15) HA SER 63 + HA LEU 66 OK 86 86 100 100 4.8-5.2 716/3.0=79, 1965/3.0=71, 1966/3.0=63, 1967/3.7=57...(11) HA PHE 70 - HA LEU 66 far 0 92 0 - 5.7-7.8 HA THR 68 - HA LEU 66 far 0 82 0 - 6.2-6.7 HB3 SER 63 - HA LEU 66 far 0 94 0 - 6.7-8.0 HD2 PRO 46 - HA LEU 66 far 0 90 0 - 9.8-14.3 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 7 assignments used, quality = 1.00: * HA SER 63 + HB2 LEU 66 OK 97 97 100 100 2.1-3.5 1966=100, 1965/1.8=93, 1647/3.0=72, 716/713=63...(11) HA LYS 67 + HB2 LEU 66 OK 72 85 85 100 3.8-5.6 3.0/567=69, 6.0=41, ~1540=34, ~1903=34...(18) HB3 SER 63 + HB2 LEU 66 OK 50 66 78 99 3.9-6.4 3.0/1966=66, ~1965=51, ~1647=34, ~1967=34...(12) HA PHE 70 - HB2 LEU 66 far 0 96 0 - 7.0-8.9 HA THR 68 - HB2 LEU 66 far 0 98 0 - 7.2-8.2 HA3 GLY 48 - HB2 LEU 66 far 0 75 0 - 7.8-14.0 HD2 PRO 46 - HB2 LEU 66 far 0 56 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (3.81, 0.94, 26.69 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.85: * HA SER 63 + HG LEU 66 OK 85 100 85 100 3.5-5.1 1967=85, 1965/3.0=63, 1966/3.0=54, 2383/2.1=51...(11) HA LYS 67 - HG LEU 66 far 16 90 18 - 3.8-6.6 HB3 SER 63 - HG LEU 66 far 4 70 5 - 4.8-7.6 HA PHE 70 - HG LEU 66 far 0 99 0 - 5.8-9.1 HA THR 68 - HG LEU 66 far 0 100 0 - 7.2-9.2 HA3 GLY 48 - HG LEU 66 far 0 80 0 - 8.0-12.8 HD2 PRO 46 - HG LEU 66 far 0 59 0 - 9.2-13.5 Violated in 16 structures by 0.44 A. Peak 1648 from c13no.peaks (3.81, 0.28, 24.36 ppm; 4.72 A): 3 out of 7 assignments used, quality = 1.00: * HA SER 63 + QD1 LEU 66 OK 100 100 100 100 3.4-5.0 2383=92, 1647/2.1=89, 1965/3.1=80, 1966/3.1=71...(12) HA LYS 67 + QD1 LEU 66 OK 86 90 95 100 3.2-5.3 3.0/1911=62, 5.4/1163=51, ~1540=47, ~1903=47...(21) HA PHE 70 + QD1 LEU 66 OK 61 99 63 98 4.1-7.8 3.7/256=60, 1514/1910=59, 2454/182=47, 5.6/141=44...(7) HB3 SER 63 - QD1 LEU 66 far 9 71 13 - 4.5-7.2 HA3 GLY 48 - QD1 LEU 66 far 0 81 0 - 6.0-11.4 HA THR 68 - QD1 LEU 66 far 0 100 0 - 6.1-8.3 HD2 PRO 46 - QD1 LEU 66 far 0 60 0 - 7.2-11.9 Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (7.26, 0.28, 24.36 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.89: * H LEU 66 + QD1 LEU 66 OK 89 89 100 100 3.7-4.4 722=85, 3.0/1163=77, 719/2.1=76, 712/3.1=70...(17) H ARG 58 - QD1 LEU 66 far 10 100 10 - 4.9-6.6 H LEU 50 - QD1 LEU 66 far 0 60 0 - 6.1-8.8 Violated in 3 structures by 0.01 A. Peak 1650 from c13no.peaks (7.26, 1.02, 41.87 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.84: * H LEU 66 + HB2 LEU 66 OK 84 84 100 100 2.1-3.4 4.1=100 H LEU 50 - HB2 LEU 66 far 0 56 0 - 7.3-10.4 H ARG 58 - HB2 LEU 66 far 0 98 0 - 8.1-10.3 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 2.1-3.8 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 3 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 - 7.5-8.7 H LEU 50 - HA LEU 66 far 0 54 0 - 9.4-11.7 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 1 assignment used, quality = 0.85: * H HIS 69 + HA LEU 66 OK 85 86 100 99 3.2-3.7 490=74, 1910/1163=67, 4.0/2176=59, 851/6.3=30...(10) 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 1 assignment used, quality = 0.95: * H LYS 67 + HA LEU 66 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (1.87, 1.02, 41.87 ppm; 3.79 A): 2 out of 7 assignments used, quality = 0.96: * HB3 LEU 66 + HB2 LEU 66 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 LYS 67 + HB2 LEU 66 OK 37 78 58 84 4.1-6.2 3.9/567=41, 3.0/1646=15, 7.2=14, 1167/3.1=14...(13) HB3 LYS 76 - HB2 LEU 66 far 0 66 0 - 6.2-15.3 HB3 HIS 75 - HB2 LEU 66 far 0 88 0 - 7.3-12.3 HB3 LEU 54 - HB2 LEU 66 far 0 84 0 - 7.6-12.0 HB3 ARG 94 - HB2 LEU 66 far 0 95 0 - 8.1-50.6 HB3 ARG 71 - HB2 LEU 66 far 0 92 0 - 9.7-12.8 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 1 assignment used, quality = 0.84: * HA LYS 76 + HB3 LEU 79 OK 84 88 100 96 2.7-4.8 2578/1.8=69, 2188/3.1=64, 589/4.0=51, ~2203=10 Violated in 6 structures by 0.11 A. Peak 1657 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.75: HA LYS 76 + HB2 LEU 79 OK 75 76 100 99 3.0-4.9 1656/1.8=86, 2188/3.1=73, 589/4.0=60, ~2203=12 Violated in 3 structures by 0.03 A. Peak 1658 from c13no.peaks (7.61, 1.60, 41.44 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.97: * H LYS 80 + HB3 LEU 79 OK 97 97 100 100 2.3-3.8 4.2=100 H LYS 76 - HB3 LEU 79 far 1 60 3 - 5.1-7.6 H HIS 69 - HB3 LEU 79 far 0 70 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.85, 1.60, 41.44 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.88: * H LEU 79 + HB3 LEU 79 OK 88 88 100 100 2.2-3.5 4.0=97, 1661/1.8=76, 1919/3.0=60, 2201/3.1=52...(13) H SER 83 - HB3 LEU 79 far 7 100 8 - 4.2-6.5 H LEU 82 - HB3 LEU 79 far 3 68 5 - 4.7-6.0 H SER 72 - HB3 LEU 79 far 0 70 0 - 8.5-12.6 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 3 assignments used, quality = 0.96: * H LYS 80 + HB2 LEU 79 OK 96 96 100 100 2.5-4.2 4.2=100 H LYS 76 - HB2 LEU 79 far 0 58 0 - 5.8-7.6 H HIS 69 - HB2 LEU 79 far 0 68 0 - 7.4-15.5 Violated in 0 structures by 0.00 A. Peak 1661 from c13no.peaks (7.85, 1.45, 41.44 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.86: * H LEU 79 + HB2 LEU 79 OK 86 86 100 100 2.7-3.6 4.0=94, 579/1.8=75, 1919/3.0=59, 2201/3.1=51...(13) H SER 83 - HB2 LEU 79 far 7 99 8 - 4.6-6.9 H LEU 82 - HB2 LEU 79 far 5 66 8 - 4.7-6.1 H SER 72 - HB2 LEU 79 far 0 68 0 - 8.1-13.1 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 3 assignments used, quality = 0.98: * H LEU 50 + HB2 LEU 50 OK 98 98 100 100 2.3-4.1 3.7=100 QE PHE 41 - HB2 LEU 50 far 10 100 10 - 4.0-9.4 HZ PHE 41 - HB2 LEU 50 far 0 99 0 - 6.0-11.9 Violated in 2 structures by 0.01 A. Peak 1664 from c13no.peaks (8.80, 1.22, 42.51 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.98: * H HIS 51 + HB2 LEU 50 OK 98 98 100 100 2.0-3.5 4.4=100 H ILE 61 - HB2 LEU 50 far 0 99 0 - 6.0-9.6 H ASN 65 - HB2 LEU 50 far 0 69 0 - 7.9-10.9 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 3 assignments used, quality = 0.98: * H LEU 50 + HB3 LEU 50 OK 98 98 100 100 2.6-3.7 3.7=100 QE PHE 41 - HB3 LEU 50 far 0 100 0 - 5.4-9.9 HZ PHE 41 - HB3 LEU 50 far 0 100 0 - 7.1-12.2 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 3 assignments used, quality = 0.98: H HIS 51 + HB3 LEU 50 OK 98 98 100 100 1.9-4.4 4.4=100 H ILE 61 - HB3 LEU 50 far 0 100 0 - 6.8-10.8 H ASN 65 - HB3 LEU 50 far 0 70 0 - 9.0-11.5 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 1 assignment used, quality = 0.94: * H LEU 45 + HB2 LEU 45 OK 94 94 100 100 2.4-3.9 3.9=100 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 2 assignments used, quality = 0.90: * H LEU 45 + HB3 LEU 45 OK 90 90 100 100 2.1-3.7 3.9=92, 785/3.0=49, 783/3.1=46, 1579/3.1=42...(13) H LEU 45 - HB2 LEU 50 far 0 53 0 - 8.6-11.4 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 3 assignments used, quality = 0.79: * H GLY 49 + HB3 LEU 45 OK 71 71 100 100 2.2-4.5 1670/1.8=68, 3.0/2097=65, 3.0/2096=65, 865=46...(11) H GLY 49 + HB2 LEU 50 OK 29 39 78 94 3.8-6.5 598/3.7=67, 872/2.9=44, 7.0=34, 7.6/431=25...(7) H THR 64 - HB2 LEU 50 far 0 34 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (7.93, 0.88, 42.81 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.67: * H GLY 49 + HB2 LEU 45 OK 67 67 100 100 2.1-4.8 3.0/1693=68, 1669/1.8=65, ~2097=63, ~2096=63...(13) Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.00: H ARG 94 + HB2 LEU 82 far 0 79 0 - 9.8-33.6 Violated in 20 structures by 20.26 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 1 assignment used, quality = 0.00: H GLU 90 + HB2 LEU 82 far 0 93 0 - 9.5-23.9 Violated in 20 structures by 14.52 A. Peak 1676 from c13no.peaks (4.32, 1.62, 42.90 ppm; 3.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 1677 from c13no.peaks (4.32, 1.78, 42.90 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1678 from c13no.peaks (3.87, 1.62, 42.90 ppm; 4.53 A): 0 out of 4 assignments used, quality = 0.00: * HA LEU 79 + HB2 LEU 82 poor 13 37 35 - 4.6-5.9 HD3 PRO 37 + HB2 LEU 282 far 0 38 0 - 9.4-86.1 HD2 PRO 43 + HB2 LEU 282 far 0 25 0 - 10.0-87.6 HD2 PRO 37 + HB2 LEU 282 far 0 38 0 - 10.0-86.5 Violated in 20 structures by 0.94 A. Peak 1679 from c13no.peaks (3.87, 1.78, 42.90 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.46: * HA LEU 79 + HB3 LEU 82 OK 46 53 90 97 3.3-5.0 2175/3.1=72, 2174/3.0=70, 2519/1685=56, 2169/4.6=12 Violated in 8 structures by 0.15 A. Peak 1680 from c13no.peaks (3.86, 0.91, 25.68 ppm; 4.37 A): 0 out of 5 assignments used, quality = 0.00: HD2 PRO 43 + QD1 LEU 50 far 2 68 3 - 2.5-10.1 HD2 PRO 37 + QD1 LEU 50 far 0 85 0 - 6.4-12.4 HD3 PRO 37 + QD1 LEU 50 far 0 85 0 - 6.5-12.5 HB3 SER 88 + QD1 LEU 50 far 0 66 0 - 8.9-34.6 HA THR 64 + QD1 LEU 50 far 0 82 0 - 9.3-12.4 Violated in 19 structures by 2.86 A. Peak 1681 from c13no.peaks (1.61, 4.32, 56.11 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.41: * HB2 LEU 82 + HA LEU 82 OK 41 41 100 100 2.3-2.5 3.0=100 HB3 LEU 79 - HA LEU 82 far 0 46 0 - 6.9-8.7 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 2 assignments used, quality = 0.43: HG LEU 82 + HA LEU 82 OK 43 43 100 99 3.5-3.7 3.7=74, 2.1/1361=65, 532/3.0=49, 667/3.6=35...(12) HG3 ARG 94 - HA LEU 82 far 0 24 0 - 9.5-32.3 Reference assignment not found: HB3 LEU 82 - HA LEU 82 Violated in 20 structures by 0.34 A. Peak 1683 from c13no.peaks (0.89, 1.62, 42.90 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.30: * QD2 LEU 82 + HB2 LEU 82 OK 30 33 100 92 2.1-2.4 3.1=78, 2527/3.0=39, 535/1684=24, ~1682=17 QD2 LEU 54 - HB2 LEU 82 far 0 37 0 - 8.5-21.0 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (7.88, 1.62, 42.90 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.38: * H LEU 82 + HB2 LEU 82 OK 38 38 100 100 3.4-3.6 534=96, 1685/1.8=72, 532/3.0=67, 535/1683=60...(10) 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 1 assignment used, quality = 0.50: * H LEU 82 + HB3 LEU 82 OK 50 50 100 100 2.6-2.9 3.9=92, 534/1.8=71, 532/3.0=63, 2525/3.1=55...(10) 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 2 assignments used, quality = 0.72: H GLY 49 + QD1 LEU 50 OK 72 80 100 90 2.0-4.3 872/2.1=65, 863/4.5=44, 6.9=24, 7.6/436=15...(8) H THR 64 - QD1 LEU 50 far 0 82 0 - 6.9-10.3 Violated in 3 structures by 0.02 A. Peak 1687 from c13no.peaks (3.79, 0.88, 42.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: * HD2 PRO 46 + HB2 LEU 45 OK 98 98 100 100 1.7-3.4 2056=81, 2064/1.8=76, 2055/3.1=71, 1.8/2061=69...(11) 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 4 assignments used, quality = 0.98: * HD2 PRO 46 + HB3 LEU 45 OK 98 98 100 100 1.7-4.7 2056/1.8=90, 4.8=89, 2055/3.1=77, ~2061=66...(12) HB3 SER 63 - HB2 LEU 50 far 1 45 3 - 5.3-8.3 HA SER 63 - HB2 LEU 50 far 0 33 0 - 5.7-8.1 HD2 PRO 46 - HB2 LEU 50 far 0 43 0 - 6.9-10.8 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 3 assignments used, quality = 1.00: * HD3 PRO 46 + HB3 LEU 45 OK 100 100 100 100 2.9-4.6 4.8=100 HD3 PRO 46 - HB2 LEU 50 far 0 45 0 - 7.9-12.4 HD3 ARG 58 - HB3 LEU 45 far 0 86 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (2.60, 1.25, 42.81 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.85: * HB2 ASP 42 + HB3 LEU 45 OK 85 94 90 100 2.0-6.0 1996/3.1=83, 1701/3.0=65, 1704=63, ~1705=62...(9) HB3 TYR 59 - HB3 LEU 45 poor 13 60 23 - 3.3-7.7 HB3 ASP 36 - HB2 LEU 50 far 1 45 3 - 5.2-17.3 HB2 ASP 42 - HB2 LEU 50 far 1 39 3 - 4.8-11.9 HB3 TYR 59 - HB2 LEU 50 far 0 21 0 - 8.3-11.0 HB3 ASP 36 - HB3 LEU 45 far 0 99 0 - 8.5-14.0 Violated in 3 structures by 0.17 A. Peak 1691 from c13no.peaks (3.20, 0.88, 42.81 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 46 + HB2 LEU 45 OK 100 100 100 100 1.8-4.5 4.8=100 HD3 ARG 58 - HB2 LEU 45 far 0 86 0 - 7.7-11.2 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 2 assignments used, quality = 0.88: * HB2 ASP 42 + HB2 LEU 45 OK 75 94 80 100 2.3-6.8 1996/3.1=89, 1690/1.8=88, ~1703=73, 1701/3.0=71...(8) HB3 TYR 59 + HB2 LEU 45 OK 50 59 85 100 3.6-7.6 2.5/94=90, ~1779=56, ~93=55, ~2671=46...(11) Violated in 3 structures by 0.03 A. Peak 1693 from c13no.peaks (3.96, 0.88, 42.81 ppm; 5.48 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 49 + HB2 LEU 45 OK 100 100 100 100 2.0-4.2 2096/1.8=97, 2095/3.1=87, 3.0/867=82, ~2097=80...(12) HA ILE 61 - HB2 LEU 45 far 12 100 13 - 5.3-8.6 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (3.96, 1.25, 42.81 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 49 + HB3 LEU 45 OK 100 100 100 100 2.2-4.9 2096=97, 1.8/2097=88, 2095/3.1=77, 3.0/865=70...(11) HA2 GLY 49 + HB2 LEU 50 OK 25 46 58 95 5.0-6.3 5.6=66, ~1686=40, ~872=40, 6.7/431=34...(6) HA ILE 61 - HB2 LEU 50 poor 10 45 23 - 4.2-8.2 HA ILE 61 - HB3 LEU 45 far 2 100 3 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (4.71, 3.09, 43.16 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.99: * HA PHE 60 + HB3 PHE 60 OK 99 99 100 100 2.3-3.0 3.0=100 HA TYR 59 + HB3 PHE 60 OK 26 100 30 87 4.4-5.7 5.7=38, 104/2.5=34, 1700/1.8=28, 6.9/458=20...(9) 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 2 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 70 - HB2 PHE 60 far 0 87 0 - 9.5-11.2 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 2 assignments used, quality = 0.83: HB2 ASN 65 + HB3 PHE 60 OK 71 88 83 97 3.0-5.6 108/2.5=63, ~2558=58, ~107=43, 880/879=31...(8) HB3 HIS 51 + HB3 PHE 60 OK 41 88 85 54 2.5-6.1 2707/1878=23, 108/2.5=19, 880/879=17, 4.0/2272=7 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 2 assignments used, quality = 1.00: * HA PHE 60 + HB2 PHE 60 OK 99 99 100 100 2.4-3.0 3.0=100 HA TYR 59 + HB2 PHE 60 OK 64 100 70 92 4.4-5.7 5.7=44, 104/2.5=36, 3.6/304=32, 6.9/461=23...(11) 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 2 assignments used, quality = 0.47: * HG LEU 45 + HB2 ASP 42 OK 47 48 98 100 1.9-4.1 2.1/1996=77, 3.0/1704=60, ~2597=59, ~1995=58...(10) HG2 ARG 52 - HB2 ASP 42 far 0 75 0 - 7.5-14.0 Violated in 0 structures by 0.00 A. Peak 1703 from c13no.peaks (1.22, 2.39, 42.19 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.45: * HB3 LEU 45 + HB3 ASP 42 OK 45 48 93 100 2.4-5.6 1704/1.8=75, 1.8/1705=73, 3.1/2597=71, 3.9/791=52...(9) HB2 LEU 50 - HB3 ASP 42 far 0 89 0 - 6.3-10.9 Violated in 7 structures by 0.26 A. Peak 1704 from c13no.peaks (1.22, 2.61, 42.19 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.52: * HB3 LEU 45 + HB2 ASP 42 OK 52 58 90 100 2.0-6.0 1703/1.8=82, 3.0/1701=69, 3.1/1996=69, ~1705=58...(9) HB2 LEU 50 - HB2 ASP 42 far 2 90 3 - 4.8-11.9 Violated in 4 structures by 0.20 A. Peak 1705 from c13no.peaks (0.85, 2.39, 42.19 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.53: * HB2 LEU 45 + HB3 ASP 42 OK 53 65 83 100 3.1-6.3 1.8/1703=85, 3.1/2597=76, ~1704=62, ~1690=59...(10) Violated in 12 structures by 0.39 A. Peak 1707 from c13no.peaks (3.87, 2.61, 42.19 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.65: * HD2 PRO 43 + HB2 ASP 42 OK 65 65 100 100 3.3-4.5 4.8=100 HD3 PRO 37 - HB2 ASP 42 far 11 89 13 - 5.0-17.3 HD2 PRO 37 - HB2 ASP 42 far 2 89 3 - 5.1-15.8 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 3 assignments used, quality = 0.65: * HD2 PRO 43 + HB3 ASP 42 OK 65 65 100 100 3.9-4.7 4.8=100 HD2 PRO 37 - HB3 ASP 42 far 9 89 10 - 3.8-14.3 HD3 PRO 37 - HB3 ASP 42 far 9 89 10 - 4.4-16.0 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 3 assignments used, quality = 0.90: * HA ASP 42 + HB3 ASP 42 OK 90 90 100 100 2.5-3.0 3.0=100 HA ASP 36 - HB3 ASP 42 far 0 90 0 - 5.2-14.5 HA HIS 51 - HB3 ASP 42 far 0 88 0 - 8.8-12.9 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 3 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 - 6.0-15.7 HA HIS 51 - HB2 ASP 42 far 0 89 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 1711 from c13no.peaks (4.43, 2.39, 42.19 ppm; 5.44 A): 2 out of 3 assignments used, quality = 0.80: HA PHE 41 + HB3 ASP 42 OK 71 71 100 100 3.9-4.8 1712/1.8=89, 3.6/1837=87, 6.0=74, 3.0/1836=63 HA PRO 37 + HB3 ASP 42 OK 30 89 38 89 5.8-14.2 404/4.8=70, 760/6.6=49, 118/6.7=18, 496/4.0=7 HA SER 83 - HB3 ASP 242 far 0 48 0 - 7.7-90.3 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 3 assignments used, quality = 0.70: HA PHE 41 + HB2 ASP 42 OK 70 71 100 99 4.3-5.4 3.6/1713=80, 6.0=59, 1711/1.8=50, ~1836=49...(6) HA PRO 37 - HB2 ASP 42 far 9 89 10 - 4.8-15.3 HA SER 83 - HB2 ASP 242 far 0 48 0 - 8.1-90.0 Violated in 14 structures by 0.14 A. Peak 1713 from c13no.peaks (8.13, 2.61, 42.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.76: * H ASP 42 + HB2 ASP 42 OK 76 76 100 100 3.0-4.0 4.0=89, 1837/1.8=75, 3.6/1712=34, 4.8/2434=33...(9) H GLY 48 - HB2 ASP 42 far 6 76 8 - 3.8-9.3 Violated in 9 structures by 0.07 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 2.4-3.9 4.3=100 HE1 HIS 69 - HB2 LEU 54 far 0 65 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (4.97, 1.86, 41.87 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.42: HA CYS 53 + HB3 LEU 54 OK 42 94 45 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 far 9 88 10 - 5.0-7.3 Violated in 10 structures by 0.48 A. Peak 1720 from c13no.peaks (4.97, 1.67, 41.87 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: HA CYS 53 + HB2 LEU 54 OK 93 94 100 99 4.3-5.7 1719/1.8=88, 5.8=65, 802/4.3=62, 6.3/907=47...(6) Violated in 11 structures by 0.20 A. Peak 1721 from c13no.peaks (1.42, 1.86, 41.90 ppm; 4.27 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 55 + HB3 LEU 54 OK 95 98 98 100 4.0-4.9 2.9/1638=62, 1722/1.8=59, 5.5=47, 398/4.0=46...(13) QB ALA 57 - HB3 LEU 54 far 2 71 3 - 5.1-6.8 HB2 LEU 79 - HB3 LEU 54 far 0 68 0 - 5.2-19.0 HB3 ARG 52 - HB3 LEU 54 far 0 90 0 - 5.9-9.0 HB3 ARG 52 - HB3 LEU 66 far 0 80 0 - 6.0-8.6 HG2 ARG 78 - HB3 LEU 54 far 0 95 0 - 7.6-16.2 QB ALA 55 - HB3 LEU 66 far 0 90 0 - 7.7-10.1 HB2 LEU 79 - HB3 LEU 66 far 0 60 0 - 9.1-16.9 QB ALA 57 - HB3 LEU 66 far 0 62 0 - 9.3-11.7 Violated in 16 structures by 0.32 A. Peak 1722 from c13no.peaks (1.40, 1.67, 41.90 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.63: QB ALA 55 + HB2 LEU 54 OK 63 68 93 100 3.6-5.1 1721/1.8=53, ~1569=43, 5.5=42, 398/4.0=41...(15) QB ALA 57 - HB2 LEU 54 far 7 98 8 - 4.8-6.7 HG2 ARG 78 - HB2 LEU 54 far 0 57 0 - 6.8-16.9 HG2 LYS 77 - HB2 LEU 54 far 0 80 0 - 9.9-20.0 Violated in 4 structures by 0.17 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 1 assignment used, quality = 0.98: * HG3 ARG 78 + HG2 ARG 78 OK 98 98 100 100 1.8-1.8 1.8=100 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 7 assignments used, quality = 0.65: * HB2 ARG 78 + HD2 ARG 78 OK 65 65 100 100 2.9-3.9 3.7=100 HB3 HIS 75 - HD2 ARG 78 far 3 67 5 - 4.7-8.7 HB3 LYS 76 - HD2 ARG 78 far 0 50 0 - 5.9-9.8 HB3 LYS 67 - HD2 ARG 78 far 0 59 0 - 7.5-17.7 HB3 ARG 71 - HD2 ARG 78 far 0 64 0 - 7.7-16.0 HB3 GLU 85 - HD2 ARG 78 far 0 45 0 - 9.1-18.9 HB3 LEU 54 - HD2 ARG 78 far 0 54 0 - 9.8-18.4 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 6 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 2 94 3 - 4.8-7.2 HB3 LYS 67 - HG2 ARG 78 far 2 85 3 - 4.7-15.9 HB3 ARG 71 - HG2 ARG 78 far 0 90 0 - 5.2-14.4 HB3 LYS 76 - HG2 ARG 78 far 0 75 0 - 7.1-8.8 HB3 LEU 54 - HG2 ARG 78 far 0 79 0 - 7.6-16.2 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 5 assignments used, quality = 0.69: * HG2 ARG 78 + HD2 ARG 78 OK 69 69 100 100 2.5-3.0 3.0=100 HG2 LYS 77 - HD2 ARG 78 far 2 74 3 - 4.3-8.9 HB2 LEU 79 - HD2 ARG 78 far 1 48 3 - 3.4-8.6 QB ALA 55 - HD2 ARG 78 far 0 72 0 - 5.4-15.0 QB ALA 57 - HD2 ARG 78 far 0 43 0 - 6.6-20.6 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 2 assignments used, quality = 0.00: * QD2 LEU 82 + HD2 ARG 78 far 9 68 13 - 3.9-10.1 QD2 LEU 54 + HD2 ARG 78 far 0 70 0 - 9.7-16.6 Violated in 20 structures by 2.72 A. Peak 1734 from c13no.peaks (0.89, 2.03, 27.02 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: * QD2 LEU 82 + HG3 ARG 78 far 0 97 0 - 5.9-10.1 QD2 LEU 82 + HG2 PRO 237 far 0 96 0 - 7.8-55.5 QD2 LEU 54 + HG3 ARG 78 far 0 98 0 - 8.1-14.6 HB2 LEU 45 + HG2 PRO 37 far 0 89 0 - 8.7-17.9 Violated in 20 structures by 3.03 A. Peak 1735 from c13no.peaks (0.89, 3.20, 43.16 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: * QD2 LEU 82 + HD3 ARG 78 far 3 68 5 - 5.2-10.4 QD2 LEU 54 + HD3 ARG 78 far 0 70 0 - 8.8-16.5 Violated in 20 structures by 3.59 A. Peak 1736 from c13no.peaks (1.42, 3.20, 43.16 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.69: * HG2 ARG 78 + HD3 ARG 78 OK 69 69 100 100 2.2-3.0 3.0=100 HG2 LYS 77 - HD3 ARG 78 far 2 74 3 - 3.0-8.5 HB2 LEU 79 - HD3 ARG 78 far 0 49 0 - 5.1-9.4 QB ALA 55 - HD3 ARG 78 far 0 72 0 - 5.3-14.9 QB ALA 57 - HD3 ARG 78 far 0 43 0 - 5.5-20.1 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 4 assignments used, quality = 0.73: * HG3 ARG 78 + HD3 ARG 78 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 GLU 85 - HD3 ARG 78 far 0 73 0 - 8.5-19.6 HB3 GLU 91 - HD3 ARG 78 far 0 72 0 - 9.2-33.6 HB3 GLU 90 - HD3 ARG 78 far 0 73 0 - 9.5-29.4 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 9 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 66 73 100 90 2.5-3.8 2570=58, 1739/1.8=28, 768/767=26, 2426/3.0=23...(7) HA LYS 80 - HG3 ARG 78 far 0 99 0 - 6.9-8.9 HA ALA 55 - HG3 ARG 78 far 0 100 0 - 7.2-17.3 HA GLN 81 - HG3 ARG 78 far 0 95 0 - 7.4-9.3 HB THR 68 - HG3 ARG 78 far 0 100 0 - 7.8-17.0 HA LEU 54 - HG3 ARG 78 far 0 100 0 - 9.3-18.1 HA LEU 50 - HG2 PRO 37 far 0 82 0 - 9.6-16.4 HB THR 64 - HG3 ARG 78 far 0 100 0 - 9.7-21.2 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 8 assignments used, quality = 0.98: * HA ARG 78 + HG2 ARG 78 OK 95 95 100 100 2.7-3.8 3.8=100 HA HIS 75 + HG2 ARG 78 OK 54 70 100 77 2.7-4.6 2570/1.8=54, 2426/3.0=23, 768/5.1=17, ~2044=15 HA ALA 55 - HG2 ARG 78 far 0 98 0 - 6.3-18.1 HB THR 68 - HG2 ARG 78 far 0 98 0 - 7.0-18.3 HA GLN 81 - HG2 ARG 78 far 0 93 0 - 7.5-9.8 HB THR 64 - HG2 ARG 78 far 0 98 0 - 8.0-22.1 HA LYS 80 - HG2 ARG 78 far 0 97 0 - 8.4-9.8 HA LEU 54 - HG2 ARG 78 far 0 99 0 - 9.0-18.6 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 1 assignment used, quality = 0.60: * HD3 ARG 78 + HG2 ARG 78 OK 60 60 100 100 2.2-3.0 3.0=100 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 1 assignment used, quality = 1.00: * QD PHE 60 + HB3 PHE 60 OK 100 100 100 100 2.3-2.6 2.5=100 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 - 9.9-12.2 Violated in 20 structures by 6.66 A. Peak 1753 from c13no.peaks (1.42, 2.82, 41.54 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.72: * QB ALA 39 + HB2 ASP 36 OK 72 80 95 95 1.9-4.9 1754/1.8=67, 122/112=45, 2327=43, 2401/4.8=33...(6) Violated in 2 structures by 0.05 A. Peak 1754 from c13no.peaks (1.42, 2.60, 41.54 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.70: * QB ALA 39 + HB3 ASP 36 OK 70 82 88 98 1.8-5.8 1753/1.8=85, 122/113=56, 2401/4.8=39, 1530/7.6=19...(6) Violated in 2 structures by 0.10 A. Peak 1755 from c13no.peaks (3.86, 2.82, 41.54 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.96: HD2 PRO 37 + HB2 ASP 36 OK 79 80 100 99 2.1-4.9 4.8=80, 4.8/2501=51, 2401/1753=48, ~2047=40...(8) * HD3 PRO 37 + HB2 ASP 36 OK 78 80 100 98 3.6-5.0 4.8=80, 4.8/2501=51, ~2047=40, 1756/1.8=39...(7) HD2 PRO 43 - HB2 ASP 36 far 2 63 3 - 5.4-14.8 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 3 assignments used, quality = 0.96: HD2 PRO 37 + HB3 ASP 36 OK 80 82 100 99 2.0-4.7 4.8=79, 4.8/113=54, 2401/1754=45, ~2047=40...(7) * HD3 PRO 37 + HB3 ASP 36 OK 80 82 100 98 3.3-5.0 4.8=79, 4.8/113=54, ~2047=40, 1755/1.8=39...(6) HD2 PRO 43 - HB3 ASP 36 far 0 65 0 - 5.5-14.6 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 1 assignment used, quality = 0.79: * HB2 ASP 36 + HB3 ASP 36 OK 79 79 100 100 1.8-1.8 1.8=100 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 2 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 - 6.3-14.3 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 1 assignment used, quality = 0.00: HA SER 83 + HB2 ASP 236 far 0 76 0 - 8.2-89.2 Violated in 20 structures by 129.53 A. Peak 1762 from c13no.peaks (4.39, 2.60, 41.54 ppm; 4.86 A): 0 out of 1 assignment used, quality = 0.00: HA SER 83 + HB3 ASP 236 far 0 77 0 - 6.6-90.2 Violated in 20 structures by 129.65 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 3 assignments used, quality = 0.50: * HG3 PRO 46 + HB2 TYR 59 OK 50 54 93 100 1.7-4.4 1769/1.8=80, 98/2.5=59, 2.3/1771=55, 325/4.1=54...(11) HB ILE 61 - HB2 TYR 59 far 0 82 0 - 7.2-7.9 HB3 GLU 40 - HB2 TYR 59 far 0 80 0 - 8.3-15.5 Violated in 3 structures by 0.86 A. Peak 1767 from c13no.peaks (1.60, 2.94, 41.22 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.90: HB2 ARG 52 + HB2 TYR 59 OK 82 82 100 99 2.9-5.1 90/2.5=81, ~91=66, 1768/1.8=50, 223/4.4=44...(9) * HB2 PRO 46 + HB2 TYR 59 OK 43 52 83 100 2.5-6.9 2.3/1766=81, 1.8/1771=71, ~1769=61, ~1770=56...(10) HG LEU 50 - HB2 TYR 59 far 0 63 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.60, 2.58, 41.22 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.94: HB2 ARG 52 + HB3 TYR 59 OK 88 95 93 99 4.0-5.9 90/2.5=80, ~91=64, 1767/1.8=51, 223/4.4=42...(8) * HB2 PRO 46 + HB3 TYR 59 OK 55 64 85 100 3.2-6.3 2.3/1769=81, 1.8/1770=70, 3.0/2547=59, ~1766=58...(10) HG LEU 50 - HB3 ASP 44 far 0 59 0 - 5.7-13.3 HB2 PRO 46 - HB3 ASP 44 far 0 49 0 - 6.2-9.9 HB2 LEU 82 - HB3 ASP 244 far 0 76 0 - 8.1-87.9 HG LEU 50 - HB3 TYR 59 far 0 76 0 - 8.5-11.7 HB2 ARG 52 - HB3 ASP 44 far 0 78 0 - 9.8-13.2 Violated in 1 structures by 0.00 A. Peak 1769 from c13no.peaks (1.99, 2.58, 41.22 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.61: * HG3 PRO 46 + HB3 TYR 59 OK 61 66 93 100 2.0-4.1 1766/1.8=75, 98/2.5=57, 2.3/2547=55, 2.3/1770=53...(11) HB3 PRO 37 - HB3 ASP 44 far 0 79 0 - 6.0-20.7 HG3 PRO 46 - HB3 ASP 44 far 0 50 0 - 6.2-9.0 HB ILE 61 - HB3 TYR 59 far 0 95 0 - 8.0-8.9 HB3 GLU 40 - HB3 TYR 59 far 0 94 0 - 9.3-17.1 Violated in 3 structures by 0.88 A. Peak 1770 from c13no.peaks (2.21, 2.58, 41.22 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.62: * HB3 PRO 46 + HB3 TYR 59 OK 62 69 90 100 2.5-6.0 2.3/1769=89, 1771/1.8=80, 3.0/2547=68, ~1766=66...(10) HB3 PRO 46 - HB3 ASP 44 far 1 53 3 - 5.6-9.4 HB3 PRO 86 - HB3 ASP 244 far 0 77 0 - 9.1-79.2 Violated in 7 structures by 0.92 A. Peak 1771 from c13no.peaks (2.21, 2.94, 41.22 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.50: * HB3 PRO 46 + HB2 TYR 59 OK 50 57 88 100 3.5-6.7 2.3/1766=89, 1770/1.8=82, ~1769=69, ~98=55...(10) Violated in 5 structures by 0.91 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 3 assignments used, quality = 0.57: HD2 ARG 58 + HB3 TYR 59 OK 57 69 100 82 3.5-3.8 88/2.5=60, 814/812=18, 246/2.9=18, 1.8/1776=10...(9) HB2 CYS 53 - HB3 TYR 59 far 0 96 0 - 7.0-9.4 HD2 ARG 58 - HB3 ASP 44 far 0 53 0 - 9.2-14.2 Reference assignment not found: HB2 TYR 59 - HB3 TYR 59 Violated in 20 structures by 0.42 A. Peak 1774 from c13no.peaks (2.56, 2.94, 41.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.83: * HB3 TYR 59 + HB2 TYR 59 OK 83 83 100 100 1.8-1.8 1.8=100 HB2 PHE 60 - HB2 TYR 59 far 0 83 0 - 5.1-6.5 HB3 ASP 44 - HB2 TYR 59 far 0 77 0 - 7.8-10.5 HB2 HIS 69 - HB2 TYR 59 far 0 81 0 - 9.4-11.5 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 2 assignments used, quality = 0.89: * HD3 PRO 46 + HB2 TYR 59 OK 77 84 93 100 2.0-5.2 2.3/1766=85, 2547/1.8=79, 2065/1779=66, ~1769=65...(9) HD3 ARG 58 + HB2 TYR 59 OK 50 67 75 99 5.2-6.8 ~1773=87, ~88=78, 6.2/2291=42, 1776/1.8=31...(6) Violated in 3 structures by 0.03 A. Peak 1776 from c13no.peaks (3.20, 2.58, 41.22 ppm; 5.16 A): 3 out of 4 assignments used, quality = 0.99: * HD3 PRO 46 + HB3 TYR 59 OK 89 96 93 100 2.6-4.9 2547=98, 2.3/1769=90, 3.0/1770=68, ~1766=67...(11) HD3 ARG 58 + HB3 TYR 59 OK 80 80 100 100 3.8-5.2 1.8/1773=100, ~88=81, 6.2/2293=48, 1775/1.8=33...(7) HD3 PRO 46 + HB3 ASP 44 OK 31 79 40 98 3.3-6.8 4.8/784=56, 2065/1780=51, 2061/6.8=38, 2063/6.8=37...(8) HD3 ARG 58 - HB3 ASP 44 far 0 62 0 - 10.0-15.1 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 2 assignments used, quality = 0.92: * HA TYR 59 + HB2 TYR 59 OK 77 77 100 100 2.3-2.7 2.9=100 HA PHE 60 + HB2 TYR 59 OK 63 78 98 83 4.2-4.7 6.0=32, 1778/1.8=29, 6.2/2291=26, ~304=22...(9) 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 4 assignments used, quality = 0.93: * HA TYR 59 + HB3 TYR 59 OK 85 85 100 100 3.0-3.0 2.9=100 HA PHE 60 + HB3 TYR 59 OK 54 87 73 86 4.7-5.2 1777/1.8=34, 3.0/304=34, 6.0=33, 6.2/2293=28...(8) HA ASN 38 - HB3 ASP 44 far 0 79 0 - 6.3-18.5 HA TYR 59 - HB3 ASP 44 far 0 67 0 - 9.8-12.7 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 1 assignment used, quality = 0.39: * HA LEU 45 + HB2 TYR 59 OK 39 79 53 95 4.3-6.6 ~94=45, 5.7/1766=41, 2065/1775=36, 6.0/1771=33...(8) Violated in 16 structures by 0.98 A. Peak 1780 from c13no.peaks (4.56, 2.58, 41.22 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.79: HA LEU 45 + HB3 ASP 44 OK 69 75 100 92 3.7-4.6 3.0/784=62, ~2153=43, 6.5=31, 2665/7.1=23...(6) HA LEU 45 + HB3 TYR 59 OK 34 93 38 97 4.0-6.9 1779/1.8=67, 2065/2547=48, ~94=37, 5.7/1769=34...(8) Violated in 3 structures by 0.03 A. Peak 1781 from c13no.peaks (4.72, 2.89, 39.28 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.87: * HA ASN 38 + HB2 ASN 38 OK 87 87 100 100 2.2-3.0 3.0=100 HA PHE 60 - HB3 ASN 65 poor 19 73 30 88 3.6-5.0 3.7/2558=43, 2628/1568=31, 887/1523=30, 3.6/2259=23...(7) HA TYR 59 - HB3 ASN 65 far 0 72 0 - 7.2-9.0 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 1 assignment used, quality = 0.86: * HA ASN 38 + HB3 ASN 38 OK 86 86 100 100 2.2-2.9 3.0=100 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 2 assignments used, quality = 0.98: * HD21 ASN 38 + HB2 ASN 38 OK 92 92 100 100 2.1-3.4 3.5=100 H VAL 102 + HB3 TYR 101 OK 71 84 88 96 2.1-4.6 1/3.0=63, 4.4=57, 1516/1.8=51, 4.6/80=36...(6) 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 1 assignment used, quality = 0.92: * HD21 ASN 38 + HB3 ASN 38 OK 92 92 100 100 2.1-3.5 3.5=100 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 3 assignments used, quality = 0.92: * HD22 ASN 38 + HB2 ASN 38 OK 92 92 100 100 3.4-4.0 3.5=100 HD2 HIS 51 - HB3 ASN 65 far 0 64 0 - 6.2-9.9 HD2 HIS 51 - HB2 ASN 38 far 0 83 0 - 8.2-22.2 Violated in 0 structures by 0.00 A. Peak 1786 from c13no.peaks (6.96, 2.77, 39.28 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.91: * HD22 ASN 38 + HB3 ASN 38 OK 91 91 100 100 2.2-4.1 3.5=100 HD2 HIS 51 - HB3 ASN 38 far 0 82 0 - 7.5-21.6 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 2 assignments used, quality = 0.92: * H ASN 38 + HB2 ASN 38 OK 92 92 100 100 2.1-3.6 343=92, 338/1.8=82, 336/4.4=41, 5.0/1815=25...(10) H PHE 60 - HB3 ASN 65 far 0 63 0 - 5.4-7.1 Violated in 1 structures by 0.00 A. Peak 1788 from c13no.peaks (8.50, 2.77, 39.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.92: * H ASN 38 + HB3 ASN 38 OK 92 92 100 100 2.1-3.6 338=98, 1787/1.8=79, 336/4.4=45, 1530/5.8=23...(9) Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.22, 2.89, 39.28 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.92: * H TYR 101 + HB3 TYR 101 OK 92 92 100 100 2.4-3.5 3.8=100 H GLU 40 - HB2 ASN 38 far 7 74 10 - 3.1-8.0 H GLU 85 - HB2 ASN 238 far 0 92 0 - 9.4-86.2 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 1 assignment used, quality = 0.66: * H ASP 62 + HB3 ASN 65 OK 66 66 100 100 2.7-3.6 1792/1.8=83, 1523=83, 1574/1568=62, 422/3.9=57...(9) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.40, 2.74, 39.28 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.62: * H ASP 62 + HB2 ASN 65 OK 62 63 100 98 3.2-5.1 1523/1.8=78, 422/416=55, 459/464=43, 880=41...(7) Violated in 15 structures by 0.32 A. Peak 1799 from c13no.peaks (8.68, 2.89, 39.28 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.71: * HD21 ASN 65 + HB3 ASN 65 OK 71 71 100 100 2.1-4.0 3.5=100 H CYS 53 - HB3 ASN 65 far 0 38 0 - 6.7-9.3 H ARG 52 - HB3 ASN 65 far 0 74 0 - 7.4-10.1 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 3 assignments used, quality = 0.47: * HD21 ASN 65 + HB2 ASN 65 OK 47 47 100 100 2.2-4.0 3.5=100 H CYS 53 - HB2 ASN 65 far 0 24 0 - 7.2-9.5 H ARG 52 - HB2 ASN 65 far 0 50 0 - 8.4-10.7 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 4 assignments used, quality = 0.51: * H LEU 66 + HB2 ASN 65 OK 51 51 100 100 3.0-4.2 4.4=100 H LEU 50 - HB2 ASN 65 far 0 32 0 - 8.9-13.0 H ARG 58 - HB2 ASN 65 far 0 65 0 - 9.1-11.6 H LEU 50 - HB3 ASN 38 far 0 26 0 - 9.9-18.0 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 0 assignments used, quality = 0.00: Peak 1803 from c13no.peaks (6.83, 3.07, 38.95 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 89 + HB3 TYR 87 far 7 59 13 - 2.1-12.1 HE22 GLN 81 + HB3 TYR 87 far 3 39 8 - 3.6-20.0 HE ARG 94 + HB3 TYR 87 far 0 39 0 - 8.1-25.4 Violated in 19 structures by 3.21 A. Peak 1804 from c13no.peaks (6.97, 3.07, 38.95 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HD2 HIS 51 + HB3 TYR 87 far 0 38 0 - 9.3-36.2 Violated in 20 structures by 23.58 A. Peak 1805 from c13no.peaks (7.12, 3.07, 38.95 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.61: * QD TYR 87 + HB3 TYR 87 OK 61 61 100 100 2.3-2.6 2.5=100 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 0 assignments used, quality = 0.00: Peak 1810 from c13no.peaks (8.17, 3.07, 38.95 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.60: * H SER 88 + HB3 TYR 87 OK 60 63 100 94 2.4-3.6 956=60, 951/3.0=51, 75/2.5=42, 4.6/250=28...(7) H GLU 91 - HB3 TYR 87 far 0 54 0 - 6.4-12.0 H ALA 92 - HB3 TYR 87 far 0 52 0 - 6.8-15.8 H GLY 97 - HB3 TYR 87 far 0 59 0 - 7.5-31.2 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 1 assignment used, quality = 0.00: H GLU 90 + HB3 TYR 87 far 6 63 10 - 4.4-10.4 Violated in 19 structures by 3.86 A. Peak 1813 from c13no.peaks (2.05, 3.06, 38.92 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 85 + HB3 TYR 87 far 8 45 18 - 3.4-9.4 HB3 GLU 90 + HB3 TYR 87 far 2 41 5 - 3.9-11.1 HB3 GLU 93 + HB3 TYR 87 far 0 68 0 - 6.4-21.3 * HB3 GLU 91 + HB3 TYR 87 far 0 58 0 - 9.6-15.3 Violated in 19 structures by 1.71 A. Peak 1814 from c13no.peaks (1.46, 3.06, 38.92 ppm; 4.80 A): 0 out of 6 assignments used, quality = 0.00: * QB ALA 92 + HB3 TYR 87 far 2 74 3 - 4.9-14.0 QB ALA 96 + HB3 TYR 87 far 0 61 0 - 6.8-24.9 HD2 LYS 80 + HB3 TYR 87 far 0 53 0 - 7.3-20.2 HG3 LYS 80 + HB3 TYR 87 far 0 61 0 - 9.0-18.1 HG2 LYS 80 + HB3 TYR 87 far 0 68 0 - 9.5-19.5 HB2 LEU 79 + HB3 TYR 87 far 0 70 0 - 9.9-20.2 Violated in 20 structures by 4.15 A. Peak 1815 from c13no.peaks (2.02, 2.89, 39.28 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.75: HG2 PRO 37 + HB2 ASN 38 OK 75 93 100 80 3.1-4.9 5.0/1787=54, 7.1=30, 2047/8.3=19, 7.4/2496=16 HG3 PRO 43 - HB2 ASN 38 far 5 93 5 - 4.9-15.6 HB3 PRO 43 - HB2 ASN 38 far 0 93 0 - 6.8-17.0 HG3 PRO 46 - HB3 ASN 65 far 0 69 0 - 6.9-11.1 HB3 GLU 91 - HB2 ASN 38 far 0 91 0 - 10.0-62.9 Violated in 3 structures by 0.01 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 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 44 - HB2 ASP 44 Peak 1824 from c13no.peaks (8.22, 2.74, 41.30 ppm; 3.47 A): 0 out of 2 assignments used, quality = 0.00: H GLU 85 + HB2 ASP 244 far 0 91 0 - 7.3-83.7 H GLU 40 + HB2 ASP 44 far 0 79 0 - 9.1-14.0 Violated in 20 structures by 8.24 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 1 assignment used, quality = 0.00: H ASN 38 + HB2 ASP 44 far 0 92 0 - 7.8-18.2 Violated in 20 structures by 7.48 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 2.5-4.1 4.4=98, 309/314=66, 519/6.9=23, 517/6.9=23...(6) H ARG 78 - HB3 ASP 74 far 15 85 18 - 4.4-6.7 HE21 GLN 81 - HB3 ASP 74 far 0 82 0 - 9.0-14.3 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 3 assignments used, quality = 0.74: * H HIS 75 + HB2 ASP 74 OK 74 74 100 100 2.2-4.1 4.4=100 H ARG 78 - HB2 ASP 74 far 14 79 18 - 4.9-6.8 HE21 GLN 81 - HB2 ASP 74 far 0 76 0 - 9.7-14.7 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 1 assignment used, quality = 0.79: * H ASP 74 + HB2 ASP 74 OK 79 79 100 100 2.1-3.4 323=100, 314/1.8=79, 309/4.4=38, 2308/7.0=15...(8) 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 1 assignment used, quality = 0.84: * H ASP 74 + HB3 ASP 74 OK 84 84 100 100 2.1-3.6 4.0=100 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 8 assignments used, quality = 0.63: * HB3 LYS 77 + HB3 ASP 74 OK 33 90 83 45 3.6-6.7 1834/1.8=37, 302/314=12 HB3 LYS 73 + HB3 ASP 74 OK 26 89 33 90 4.3-6.9 2308/314=67, 1440/6.1=37, 7.0=25, 1436/8.3=18...(6) HB3 HIS 75 + HB3 ASP 74 OK 26 71 43 86 4.5-6.3 4.0/1829=50, 1834/1.8=38, 6.9=27, 6.9/314=26 HB2 ARG 78 - HB3 ASP 74 far 4 74 5 - 3.6-8.5 HB3 LYS 76 - HB3 ASP 74 far 0 86 0 - 7.1-8.6 HB2 LYS 80 - HB3 ASP 74 far 0 87 0 - 8.7-10.9 HB3 LYS 80 - HB3 ASP 74 far 0 87 0 - 9.0-12.6 HB3 LYS 67 - HB3 ASP 74 far 0 81 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (1.91, 2.74, 40.61 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.48: HB3 HIS 75 + HB2 ASP 74 OK 28 60 60 79 4.3-6.6 519/4.4=37, 6.9=29, 6.9/323=28, 1833/1.8=24 * HB3 LYS 77 + HB2 ASP 74 OK 27 78 85 41 3.9-6.6 1833/1.8=32, 302/323=12 HB3 LYS 73 - HB2 ASP 74 poor 16 78 20 - 4.2-6.7 HB2 ARG 78 - HB2 ASP 74 far 2 63 3 - 4.8-8.6 HB3 LYS 76 - HB2 ASP 74 far 0 75 0 - 6.8-9.0 HB3 LYS 67 - HB2 ASP 74 far 0 69 0 - 7.5-14.4 HB2 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.0-11.1 HB3 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.4-12.7 Violated in 3 structures by 0.03 A. Peak 1836 from c13no.peaks (2.37, 3.07, 40.32 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.63: HB3 ASP 42 + HB3 PHE 41 OK 63 65 100 98 4.8-5.9 499/500=69, ~1712=50, 6.6=46, 1711/3.0=35...(7) HB2 PRO 43 - HB3 PHE 41 poor 11 50 23 - 4.8-9.0 Violated in 19 structures by 0.46 A. Peak 1837 from c13no.peaks (8.13, 2.39, 42.14 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.84: * H ASP 42 + HB3 ASP 42 OK 84 85 100 99 2.2-3.6 4.0=86, 1713/1.8=73, 501/4.8=29, 504/1995=27...(8) H GLY 48 - HB3 ASP 42 far 4 85 5 - 2.7-8.3 Violated in 0 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 8 assignments used, quality = 0.84: H GLU 85 + HG3 GLU 85 OK 74 86 98 88 2.1-4.0 2192/3.0=48, 903=46, 900/3.0=40, 899/7.0=9...(7) * H GLU 93 + HG2 GLU 93 OK 39 88 48 94 1.9-4.8 295/3.0=56, 3.0/1536=53, 5.0=31, 300/5.2=23...(8) H ALA 92 - HG2 GLU 93 far 8 64 13 - 3.7-8.1 H GLU 91 - HG2 GLU 93 far 3 60 5 - 3.8-11.8 H GLU 93 - HG3 GLU 85 far 0 85 0 - 6.8-24.8 H GLU 91 - HG3 GLU 85 far 0 56 0 - 6.9-17.7 H GLU 85 - HG2 GLU 93 far 0 89 0 - 7.4-26.0 H ALA 92 - HG3 GLU 85 far 0 61 0 - 8.3-21.0 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (8.21, 2.18, 36.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: * H GLU 40 + HG3 GLU 40 OK 93 94 100 99 2.0-4.2 1533/3.0=73, 277/3.0=68, 4.8=65, 271/3.9=38...(9) Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.99: * H GLN 89 + HG3 GLN 89 OK 93 95 100 98 2.0-4.5 61/3.0=70, 5.0=59, 65/1.8=37, 2.9/2563=36...(9) H GLN 89 + HG2 GLN 89 OK 91 95 98 98 2.0-4.9 61/3.0=70, 5.0=59, 65/1.8=37, 2.9/2563=36...(9) H GLN 89 - HG2 GLN 81 far 0 95 0 - 9.3-22.5 H ASP 74 - HG2 GLN 81 far 0 71 0 - 9.8-14.1 Violated in 0 structures by 0.00 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 4 assignments used, quality = 0.44: * H GLU 85 + HB VAL 84 OK 44 44 100 100 1.9-4.2 907=97, 906/2.1=78, 899/3.0=76, 559/3.9=51...(7) H TYR 101 - HB3 MET 98 far 1 56 3 - 3.8-10.5 H GLU 93 - HB VAL 84 far 0 46 0 - 8.8-24.2 H GLU 93 - HB3 MET 98 far 0 77 0 - 9.5-17.4 Violated in 6 structures by 0.01 A. Peak 1848 from c13no.peaks (8.15, 2.19, 33.10 ppm; 4.33 A): 1 out of 12 assignments used, quality = 0.50: * H MET 98 + HB3 MET 98 OK 50 50 100 100 2.4-3.8 3.9=100 H GLY 97 - HB3 MET 98 poor 19 64 30 - 3.7-6.9 H SER 100 - HB3 MET 98 poor 13 76 30 57 2.2-7.4 377/4.7=46, 7.5=19 H TYR 87 - HB VAL 84 far 2 74 3 - 5.2-10.6 H SER 88 - HB VAL 84 far 0 44 0 - 5.8-13.7 H MET 98 - HB3 MET 298 far 0 50 0 - 7.2-96.5 H ALA 95 - HB3 MET 98 far 0 75 0 - 7.4-13.0 H GLY 97 - HB3 MET 298 far 0 64 0 - 7.9-93.8 H SER 88 - HB3 MET 98 far 0 46 0 - 9.1-34.1 H ALA 95 - HB3 MET 298 far 0 75 0 - 9.8-89.7 H TYR 87 - HB3 MET 98 far 0 76 0 - 9.9-34.5 H SER 100 - HB3 MET 298 far 0 76 0 - 10.0-94.9 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 4 assignments used, quality = 0.82: * H TYR 87 + HB3 PRO 86 OK 82 82 100 100 3.2-4.3 3.9=100 H SER 88 - HB3 PRO 86 far 2 77 3 - 4.0-7.6 H ALA 95 - HB3 PRO 86 far 0 79 0 - 8.1-22.7 H GLY 97 - HB3 PRO 86 far 0 90 0 - 9.8-27.5 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 1 assignment used, quality = 0.42: * H GLN 89 + HB3 GLN 89 OK 42 42 100 99 2.5-3.5 4.0=93, 4.6/1859=38, 1844/3.0=26, 1844/3.0=26...(8) 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 1 assignment used, quality = 0.49: H GLU 90 + HB3 GLN 89 OK 49 54 100 90 2.4-3.8 4.7=51, 4.6/1858=34, 2340/3.0=32, 1536/3.0=23...(7) Violated in 6 structures by 0.02 A. Peak 1860 from c13no.peaks (8.11, 2.17, 36.36 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.87: H PHE 41 + HG3 GLU 40 OK 87 87 100 100 3.1-4.9 931/3.9=74, 5.3=72, 934/3.0=72, 937/3.0=70...(9) H ASP 42 - HG3 GLU 40 far 9 91 10 - 4.4-8.8 H MET 98 - HG3 GLU 240 far 0 85 0 - 9.1-58.1 H GLY 48 - HG3 GLU 40 far 0 91 0 - 9.4-15.3 Violated in 10 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 2.2-2.7 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 2.2-2.5 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 0 assignments used, quality = 0.00: Peak 1869 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 1870 from c13no.peaks (6.71, 1.44, 34.45 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.93: * QE TYR 59 + HB3 ARG 52 OK 80 82 98 100 2.7-4.6 2.2/91=88, 223/1.8=79, 224=75, 1879/3.6=66...(10) QE PHE 60 + HB3 ARG 52 OK 62 80 85 91 4.3-5.8 ~300=43, 758/755=33, 152/7.2=25, 1872/1.8=24...(8) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (7.05, 1.44, 34.45 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.93: * QD TYR 59 + HB3 ARG 52 OK 84 84 100 100 2.6-3.7 90/1.8=88, 91=88, 2.2/224=82, ~223=72...(12) QD PHE 60 + HB3 ARG 52 OK 55 57 100 96 3.3-5.2 300/3.0=51, 6.8/91=38, 2.2/1870=38, 1873/1.8=34...(10) Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (6.71, 1.60, 34.45 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.87: * QE TYR 59 + HB2 ARG 52 OK 79 82 98 100 3.0-4.5 224/1.8=84, 2.2/90=81, 1879/3.6=68, 2125/3.6=67...(11) QE PHE 60 + HB2 ARG 52 OK 37 80 50 93 4.0-6.6 ~300=45, 1870/1.8=35, 758/756=33, 2.2/1873=28...(8) 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 2 assignments used, quality = 0.92: * QD TYR 59 + HB2 ARG 52 OK 83 83 100 100 2.0-3.7 91/1.8=85, 90=79, ~224=66, 2.2/223=63...(11) QD PHE 60 + HB2 ARG 52 OK 50 56 95 93 3.2-5.5 300/3.0=45, 6.8/90=27, 1871/1.8=27, 763/756=25...(10) Violated in 0 structures by 0.00 A. Peak 1876 from c13no.peaks (0.93, 2.56, 43.16 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 66 + HB2 PHE 60 OK 100 100 100 100 2.8-4.5 1895=99, 114/2.5=89, 2.1/2281=77, ~113=73...(15) QD1 ILE 61 + HB2 PHE 60 OK 32 100 33 100 4.1-6.6 2165/461=70, ~2635=52, 5.5/881=50, ~2629=48...(12) QD1 LEU 50 - HB2 PHE 60 far 2 100 3 - 5.9-8.9 HB2 ARG 58 - HB2 PHE 60 far 0 63 0 - 6.3-8.4 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 1 assignment used, quality = 1.00: * QD1 LEU 66 + HB3 PHE 60 OK 100 100 100 100 3.2-5.0 113/2.5=98, 2281/1.8=78, 158/4.4=68, ~1895=65...(15) 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 2 assignments used, quality = 0.55: * QE TYR 59 + HD3 ARG 52 OK 55 62 93 95 2.2-4.7 2125/1.8=72, 224/3.6=42, 223/3.6=39, 221=35 QE PHE 60 - HD3 ARG 52 far 0 79 0 - 6.1-8.3 Violated in 1 structures by 0.04 A. Peak 1880 from c13no.peaks (1.88, 3.85, 66.78 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.39: * HB3 LYS 67 + HA THR 64 OK 39 78 88 57 2.9-5.0 2.9/1881=45, 1512/3.6=13, 4.9/2631=11 HB3 LEU 66 - HA THR 64 far 0 92 0 - 4.6-6.9 HB3 LYS 76 - HA THR 64 far 0 67 0 - 6.0-17.6 HB3 ARG 94 - HA THR 64 far 0 93 0 - 6.7-50.4 HB3 HIS 75 - HA THR 64 far 0 89 0 - 6.7-14.1 HB2 ARG 78 - HA THR 64 far 0 86 0 - 6.8-19.6 HB3 ARG 71 - HA THR 64 far 0 90 0 - 8.4-13.4 Violated in 12 structures by 0.31 A. Peak 1881 from c13no.peaks (1.66, 3.85, 66.78 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.51: HG2 LYS 67 + HA THR 64 OK 51 59 100 85 2.0-4.6 2.9/1880=74, 3.7/2631=21, 725/6.9=18, 826/5.4=7...(6) HG3 LYS 76 - HA THR 64 far 0 74 0 - 7.1-15.0 HG3 LYS 73 - HA THR 64 far 0 94 0 - 7.9-16.6 Violated in 6 structures by 0.06 A. Peak 1882 from c13no.peaks (2.93, 3.85, 66.78 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.38: HB3 ASP 62 + HA THR 64 OK 38 97 43 92 4.9-6.1 2040/3.0=71, 236/3.0=44, 679/6.5=33, 412/3.6=20 HB3 HIS 69 - HA THR 64 far 0 58 0 - 7.9-9.2 Violated in 20 structures by 1.11 A. Peak 1885 from c13no.peaks (1.70, 3.80, 66.53 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.63: * HG2 ARG 71 + HA THR 68 OK 50 91 55 100 2.3-7.9 1.8/1886=93, 2.8/1888=73, 3.0/1887=57, 642/2478=50...(7) HD3 LYS 67 + HA THR 68 OK 26 96 30 91 3.5-7.5 714/4.8=49, ~857=33, 1980/5.8=31, ~995=28...(8) HD3 LYS 76 - HA THR 68 far 11 90 13 - 4.3-14.0 HG3 LYS 76 - HA THR 68 far 2 73 3 - 5.0-12.3 HD3 LYS 80 - HA THR 68 far 0 96 0 - 8.4-20.0 HG3 ARG 94 - HA THR 68 far 0 88 0 - 9.6-49.4 Violated in 10 structures by 0.46 A. Peak 1886 from c13no.peaks (1.85, 3.80, 66.53 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.51: * HG3 ARG 71 + HA THR 68 OK 51 96 58 92 2.4-6.8 2.8/1888=54, 3.0/1887=39, 1.8/1885=36, 1603/2478=35...(8) HB3 ARG 71 - HA THR 68 far 7 88 8 - 3.1-7.6 HB3 LEU 66 - HA THR 68 far 0 85 0 - 7.3-8.4 Violated in 12 structures by 0.92 A. Peak 1887 from c13no.peaks (2.08, 3.80, 66.53 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.42: * HB2 ARG 71 + HA THR 68 OK 42 94 45 100 2.9-7.5 3.0/1886=84, 3.7/1888=69, 3.8/2478=62, 3.0/1885=48...(7) Violated in 14 structures by 1.05 A. Peak 1888 from c13no.peaks (3.22, 3.80, 66.53 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.30: * HD3 ARG 71 + HA THR 68 OK 30 82 40 92 2.7-8.0 2.8/1886=68, 3.7/1887=41, 647/2478=37, 2.8/1885=36 HD3 ARG 78 - HA THR 68 far 0 83 0 - 7.4-17.1 Violated in 13 structures by 1.39 A. Peak 1889 from c13no.peaks (3.67, 3.80, 66.53 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 1890 from c13no.peaks (4.12, 3.80, 66.53 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.88: * HB THR 68 + HA THR 68 OK 88 88 100 100 3.0-3.0 3.0=100 HA HIS 75 - HA THR 68 far 0 95 0 - 4.9-12.2 HA ARG 78 - HA THR 68 far 0 96 0 - 7.0-18.3 HB THR 64 - HA THR 68 far 0 88 0 - 7.5-8.1 HA LYS 80 - HA THR 68 far 0 93 0 - 9.6-20.6 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 4 assignments used, quality = 0.89: HA HIS 69 + HA THR 68 OK 89 91 100 98 4.7-4.7 5.4=41, 3.0/1892=37, 5.7/19=32, ~1228=29...(12) HB2 SER 72 - HA THR 68 far 5 96 5 - 2.8-9.9 HB3 SER 72 - HA THR 68 far 2 88 3 - 4.0-10.4 HA ALA 95 - HA THR 68 far 0 96 0 - 9.1-51.9 Violated in 20 structures by 0.70 A. Peak 1892 from c13no.peaks (2.94, 3.80, 66.53 ppm; 5.39 A): 1 out of 6 assignments used, quality = 0.90: HB3 HIS 69 + HA THR 68 OK 90 90 100 100 5.6-5.7 3.0/1891=90, 482/3.6=89, 856/3.0=80, 2414/3.0=72...(12) HB2 HIS 75 - HA THR 68 far 2 63 3 - 4.0-9.7 HE3 LYS 76 - HA THR 68 far 0 66 0 - 7.0-14.2 HG SER 63 - HA THR 68 far 0 63 0 - 8.1-10.6 HB2 CYS 53 - HA THR 68 far 0 87 0 - 9.0-11.5 HB3 ASP 62 - HA THR 68 far 0 92 0 - 9.7-11.6 Violated in 20 structures by 0.30 A. Peak 1893 from c13no.peaks (7.93, 3.85, 66.78 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.62: * H THR 64 + HA THR 64 OK 62 62 100 100 2.8-2.8 3.0=100 H PHE 70 - HA THR 64 far 0 74 0 - 7.8-8.5 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 2 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 - 9.4-51.1 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 3 assignments used, quality = 0.98: HB2 PHE 60 + HG LEU 66 OK 98 98 100 100 2.8-4.5 2.5/114=75, 2281/2.1=59, ~113=58, 4.4/157=55...(15) HB2 HIS 69 - HG LEU 66 far 5 95 5 - 5.1-7.3 HB3 TYR 59 - HG LEU 66 far 0 100 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (2.68, 0.94, 26.65 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.69: * HB3 HIS 51 + HG LEU 66 OK 69 80 88 99 2.2-5.0 2031=68, 1.8/2482=57, 3.0/1897=56, 744/737=41...(8) Violated in 8 structures by 0.60 A. Peak 1897 from c13no.peaks (4.88, 0.94, 26.65 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.73: * HA HIS 51 + HG LEU 66 OK 73 95 80 96 3.5-6.2 3.0/1896=58, 3.6/737=50, 3.0/2482=47, ~2707=23...(10) Violated in 12 structures by 0.54 A. Peak 1898 from c13no.peaks (2.56, 0.28, 24.36 ppm; 4.06 A): 2 out of 3 assignments used, quality = 0.98: * HB2 PHE 60 + QD1 LEU 66 OK 92 100 93 100 1.9-4.9 2.5/113=81, 1895/2.1=59, 1.8/1878=50, 2281=48...(13) HB2 HIS 69 + QD1 LEU 66 OK 73 100 78 95 3.1-6.6 4.0/1910=49, 4.0/182=49, ~2481=41, 1946/1907=31...(9) HB3 TYR 59 - QD1 LEU 66 far 0 100 0 - 6.0-8.0 Violated in 4 structures by 0.07 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 1.8-3.7 3.0/2239=68, 3.0/764=67, 3.0/2235=63, 133/141=54...(9) 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 2 assignments used, quality = 1.00: H LEU 66 + HG LEU 66 OK 100 100 100 100 3.1-4.7 719=98, 712/3.0=71, 713/3.0=68, 722/2.1=65...(15) H ARG 58 - HG LEU 66 far 0 90 0 - 6.8-8.3 Violated in 15 structures by 0.26 A. Peak 1901 from c13no.peaks (7.49, 0.94, 26.65 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.45: * HZ PHE 70 + HG LEU 66 OK 45 69 65 99 2.7-5.5 2.2/139=72, 2621/2.1=67, 292=58, ~141=45...(7) Violated in 19 structures by 0.78 A. Peak 1902 from c13no.peaks (7.56, 0.94, 26.65 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.97: * QE PHE 70 + HG LEU 66 OK 97 100 98 100 2.2-4.7 139=100, 141/2.1=72, 2.2/1901=67, 140/2.1=63...(14) H HIS 69 - HG LEU 66 far 2 80 3 - 4.5-6.5 Violated in 6 structures by 0.22 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...(17) H ALA 57 - HG LEU 66 far 0 90 0 - 7.7-9.2 Violated in 17 structures by 0.29 A. Peak 1904 from c13no.peaks (8.67, 0.94, 26.65 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.90: * H ARG 52 + HG LEU 66 OK 90 97 93 100 3.6-5.6 737=99, 3.6/1897=53, 744/1896=45, 4.3/2482=37...(10) HD21 ASN 65 - HG LEU 66 far 0 80 0 - 7.1-10.1 Violated in 7 structures by 0.22 A. Peak 1905 from c13no.peaks (6.22, 0.28, 24.36 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.69: * HD2 HIS 69 + QD1 LEU 66 OK 69 87 80 100 2.9-6.2 182=87, 164/256=53, 295/141=53, 2245/2239=49...(9) Violated in 8 structures by 0.52 A. Peak 1906 from c13no.peaks (6.55, 0.28, 24.36 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.63: * QD PHE 70 + QD1 LEU 66 OK 63 63 100 100 2.0-4.5 2.2/141=93, 3.8/160=70, ~139=64, ~1902=63...(14) Violated in 2 structures by 0.04 A. Peak 1907 from c13no.peaks (6.75, 0.28, 24.36 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.90: * QE PHE 60 + QD1 LEU 66 OK 90 90 100 100 2.0-4.3 2.2/113=84, 158=78, 157/2.1=59, 758/764=44...(14) Violated in 2 structures by 0.02 A. Peak 1908 from c13no.peaks (7.08, 0.28, 24.36 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 60 + QD1 LEU 66 OK 99 99 100 100 1.8-3.9 113=99, 2.2/158=63, 114/2.1=53, 110/3.1=41...(15) HD2 HIS 75 - QD1 LEU 66 far 0 60 0 - 5.1-9.0 Violated in 1 structures by 0.03 A. Peak 1910 from c13no.peaks (7.60, 0.28, 24.36 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.69: * H HIS 69 + QD1 LEU 66 OK 69 93 78 95 3.3-6.2 1653/1163=46, 494=46, 5.6/182=28, 4.0/1898=20...(13) H LYS 80 - QD1 LEU 66 far 0 100 0 - 8.7-14.7 Violated in 12 structures by 0.75 A. Peak 1911 from c13no.peaks (7.98, 0.28, 24.36 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 67 + QD1 LEU 66 OK 98 98 100 100 3.4-4.6 5.0=95, 1903/2.1=89, 570/2.1=86, 3.6/1163=83...(20) H ALA 57 - QD1 LEU 66 far 7 92 8 - 5.4-7.6 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 3 assignments used, quality = 1.00: * H CYS 53 + QD1 LEU 66 OK 99 99 100 100 2.2-3.8 764=98, 761/2.1=74, 3.0/1899=64, 763/113=60...(9) H ARG 52 + QD1 LEU 66 OK 64 71 100 90 1.9-4.8 4.6/764=47, 4.3/2707=38, 6.5/1899=28, 737/2.1=27...(6) HD21 ASN 65 - QD1 LEU 66 far 0 93 0 - 6.6-8.7 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 2.9-4.4 760=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 2.5-4.2 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 1 assignment used, quality = 0.00: HD2 HIS 75 + HG3 ARG 52 far 0 99 0 - 10.0-15.0 Violated in 20 structures by 7.20 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 2.9-4.5 762=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 1.9-3.9 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 - 9.9-14.4 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 4 assignments used, quality = 0.88: * H LEU 79 + HG LEU 79 OK 88 88 100 100 1.9-2.3 585=63, 2201/2.1=62, 1661/3.0=58, 579/3.0=57...(11) H SER 83 - HG LEU 79 far 0 100 0 - 5.0-8.2 H LEU 82 - HG LEU 79 far 0 67 0 - 5.1-6.9 H SER 72 - HG LEU 79 far 0 70 0 - 6.5-10.5 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 2 assignments used, quality = 0.99: * H TYR 59 + HG3 ARG 58 OK 99 99 100 100 3.5-4.2 4.9=76, 817/1.8=73, 811/3.8=70, 816/3.0=67...(12) HE1 HIS 69 - HG3 ARG 58 far 7 99 8 - 3.1-8.9 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (7.65, 1.68, 26.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.92: * H LYS 76 + HG3 LYS 76 OK 92 92 100 100 1.7-3.1 612/1.8=87, 4.8=78, 3.0/169=77, 2680/3.0=64...(20) 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 2 assignments used, quality = 0.95: * H LYS 77 + HG3 LYS 76 OK 95 95 100 100 2.5-4.3 5.3=80, 3.6/169=78, 1926/1.8=71, 2261/3.9=65...(16) HE1 HIS 75 - HG3 LYS 76 far 7 90 8 - 3.4-8.4 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 1 assignment used, quality = 0.93: * H LYS 76 + HG2 LYS 76 OK 93 93 100 100 1.7-3.6 612=91, 1922/1.8=73, 3.0/170=72, 2680/3.0=60...(17) Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (8.30, 1.50, 26.00 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.95: * H LYS 77 + HG2 LYS 76 OK 95 96 100 100 2.1-5.1 5.3=100 HE1 HIS 75 - HG2 LYS 76 far 2 91 3 - 2.8-8.3 H SER 63 - HG2 LYS 76 far 0 54 0 - 9.2-18.0 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 1 assignment used, quality = 0.99: * H LYS 67 + HG2 LYS 67 OK 99 99 100 100 2.0-3.0 565=95, 568/1.8=78, 3.0/1235=68, 1980/2.9=51...(18) 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 1 assignment used, quality = 0.98: * H LYS 67 + HG3 LYS 67 OK 98 98 100 100 2.4-3.7 565/1.8=93, 568=90, 3.0/162=83, 1980/2.9=59...(18) 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 2 assignments used, quality = 1.00: * H LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.7-3.6 830=93, 1932/1.8=77, 3.0/2692=72, 824/3.0=54...(14) HE1 HIS 75 - HG3 LYS 77 far 0 97 0 - 9.3-11.8 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 0 assignments used, quality = 0.00: Peak 1932 from c13no.peaks (8.30, 1.42, 25.29 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H LYS 77 + HG2 LYS 77 OK 99 99 100 100 1.8-3.5 830/1.8=81, 832=74, 824/3.0=54, 2261/2262=53...(16) HE1 HIS 75 - HG2 LYS 77 far 0 95 0 - 8.4-11.5 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 1 assignment used, quality = 0.97: H LEU 82 + HG LEU 82 OK 97 97 100 100 1.9-2.2 532=93, 2525/2.1=70, 3.0/1682=69, 1685/3.0=61...(13) 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 3 assignments used, quality = 0.80: * H ARG 94 + HG3 ARG 94 OK 80 82 100 97 2.1-4.0 176=73, 170/2.9=67, 59/5.1=45, 300/8.0=15...(7) HE1 HIS 51 - HG3 ARG 94 far 0 96 0 - 7.5-47.4 HE1 HIS 51 - HG LEU 54 far 0 38 0 - 9.8-14.7 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 1 assignment used, quality = 0.54: * QE PHE 60 + HB3 HIS 69 OK 54 56 100 95 2.1-4.1 1946/1.8=73, ~188=63, 157/2481=32, 2.2/187=27 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (7.60, 2.95, 27.30 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.74: * H HIS 69 + HB3 HIS 69 OK 74 74 100 100 2.2-2.4 4.0=93, 1948/1.8=73, 1653/2176=40, 645/1495=36...(14) 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 2 assignments used, quality = 0.75: H PHE 70 + HB3 HIS 69 OK 75 75 100 100 2.7-3.8 4.5=100 H THR 64 - HB3 HIS 69 far 0 83 0 - 8.6-9.9 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 1 assignment used, quality = 0.50: * HD2 HIS 69 + HB2 HIS 69 OK 50 50 100 100 2.9-4.0 4.0=100 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 1 assignment used, quality = 0.54: * QE PHE 60 + HB2 HIS 69 OK 54 55 100 99 2.0-3.8 1942/1.8=88, 2.2/188=87, 1907/1898=32, ~187=30 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (7.22, 2.56, 27.30 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.72: H ARG 71 + HB2 HIS 69 OK 64 68 95 100 4.8-6.3 1495/1.8=85, 1567/246=71, 645/4.0=64, 646/3.0=39...(7) H LEU 66 + HB2 HIS 69 OK 23 57 45 89 4.8-7.2 ~2176=69, 3.0/2177=46, 4.7/1898=30, 724/7.4=5 Violated in 6 structures by 0.07 A. Peak 1948 from c13no.peaks (7.60, 2.56, 27.30 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.71: * H HIS 69 + HB2 HIS 69 OK 71 72 100 99 2.4-3.0 4.0=99 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 2 assignments used, quality = 0.74: * H PHE 70 + HB2 HIS 69 OK 74 74 100 100 2.9-4.2 4.5=100 H THR 64 - HB2 HIS 69 far 0 81 0 - 8.7-10.7 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 7 assignments used, quality = 0.95: * HD2 ARG 52 + HG3 ARG 52 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 TYR 59 - HG3 ARG 52 far 2 85 3 - 3.3-7.6 HD2 ARG 58 - HG3 ARG 52 far 0 72 0 - 6.9-9.2 HB3 HIS 69 - HG3 ARG 52 far 0 85 0 - 8.2-10.4 HE3 LYS 80 - HG3 ARG 52 far 0 80 0 - 8.6-23.0 HE3 LYS 67 - HG3 ARG 52 far 0 90 0 - 8.8-15.7 HG SER 63 - HG3 ARG 52 far 0 95 0 - 9.4-13.2 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 2.2-2.9 3.0=100 HB2 TYR 59 - HG2 ARG 52 far 2 90 3 - 2.1-7.3 HD2 ARG 58 - HG2 ARG 52 far 0 77 0 - 6.1-8.3 HB3 HIS 69 - HG2 ARG 52 far 0 90 0 - 9.2-11.1 HE3 LYS 80 - HG2 ARG 52 far 0 85 0 - 10.0-23.9 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 5 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 far 0 62 0 - 5.6-7.7 QB ALA 55 - HG3 ARG 52 far 0 93 0 - 6.1-8.9 QB ALA 39 - HG3 ARG 52 far 0 95 0 - 7.5-17.5 HB2 LEU 79 - HG3 ARG 52 far 0 65 0 - 8.7-18.7 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 4 assignments used, quality = 0.94: * HB2 ARG 52 + HG3 ARG 52 OK 94 94 100 100 2.5-3.0 2.9=100 HG LEU 50 - HG3 ARG 52 far 0 74 0 - 7.5-10.5 HB2 PRO 46 - HG3 ARG 52 far 0 62 0 - 9.0-12.9 HB3 LEU 79 - HG3 ARG 52 far 0 95 0 - 9.4-20.1 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 5 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 far 0 67 0 - 5.1-7.1 QB ALA 55 - HG2 ARG 52 far 0 97 0 - 7.1-8.7 QB ALA 39 - HG2 ARG 52 far 0 98 0 - 8.4-18.3 HB2 LEU 79 - HG2 ARG 52 far 0 70 0 - 9.3-19.5 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 3 assignments used, quality = 0.98: * HB2 ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.2-3.0 2.9=100 HG LEU 50 - HG2 ARG 52 far 0 79 0 - 7.5-11.2 HB2 PRO 46 - HG2 ARG 52 far 0 67 0 - 9.1-12.9 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 1 assignment used, quality = 0.59: * H LYS 76 + HA LYS 76 OK 59 59 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (8.30, 3.71, 60.22 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.62: * H LYS 77 + HA LYS 76 OK 62 62 100 100 3.4-3.5 3.6=100 HE1 HIS 75 - HA LYS 76 poor 17 57 38 79 4.1-6.7 45/2188=49, 4.2/1964=47, 5.3/2645=21 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 4 assignments used, quality = 0.49: * H LEU 79 + HA LYS 76 OK 49 49 100 99 3.0-3.4 589=86, 1659/1656=54, 1661/2578=50, 4.7/2188=48 H SER 72 - HA LYS 76 far 1 37 3 - 4.5-9.0 H LEU 82 - HA LYS 76 far 0 35 0 - 7.5-8.4 H SER 83 - HA LYS 76 far 0 62 0 - 7.5-9.3 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 2 assignments used, quality = 0.58: * HD2 HIS 75 + HA LYS 76 OK 58 59 100 100 2.8-5.1 217/170=68, 265/2188=60, 615/3.0=59, 260/4.1=56...(9) QD TYR 87 - HA LYS 76 far 0 59 0 - 8.3-19.0 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.86, 3.81, 60.97 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.96: * HB3 LEU 66 + HA SER 63 OK 96 97 100 99 1.9-3.8 1.8/1966=59, 3.0/1647=53, 1644=52, 712/716=48...(12) HB3 LYS 67 - HA SER 63 poor 10 52 20 - 4.2-6.6 HB3 ARG 94 - HA SER 63 far 0 96 0 - 6.5-48.9 HB3 HIS 75 - HA SER 63 far 0 67 0 - 7.8-13.9 HB3 LEU 54 - HA SER 63 far 0 94 0 - 10.0-13.8 HG3 ARG 71 - HA SER 63 far 0 76 0 - 10.0-13.0 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 3 assignments used, quality = 0.96: * HB2 LEU 66 + HA SER 63 OK 96 96 100 100 2.1-3.5 1.8/1965=89, 3.0/1647=68, 713/716=59, 3.1/2383=51...(13) QG2 ILE 61 - HA SER 63 far 0 90 0 - 7.0-7.6 QB ALA 95 - HA SER 63 far 0 54 0 - 8.2-43.0 Violated in 1 structures by 0.01 A. Peak 1967 from c13no.peaks (0.92, 3.81, 60.97 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.81: * HG LEU 66 + HA SER 63 OK 81 92 88 100 3.5-5.1 1647=96, 3.0/1965=68, 3.0/1966=58, 2.1/2383=55...(11) QD1 ILE 61 - HA SER 63 far 0 87 0 - 5.9-8.0 QD1 LEU 50 - HA SER 63 far 0 93 0 - 6.2-8.8 QG2 VAL 84 - HA SER 63 far 0 54 0 - 8.7-24.0 Violated in 14 structures by 0.32 A. Peak 1968 from c13no.peaks (7.90, 3.92, 62.99 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.62: * H THR 64 + HB2 SER 63 OK 62 62 100 100 3.2-4.4 4.4=100 H PHE 70 - HB2 SER 63 far 0 57 0 - 8.5-10.4 H GLY 49 - HB2 SER 63 far 0 59 0 - 9.1-13.0 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 2 assignments used, quality = 0.56: * HE1 HIS 51 + HB2 SER 63 OK 56 58 98 99 2.4-3.9 55=90, 1973/1.8=81, 685/4.1=38, 56/3.0=26 H ARG 94 - HB2 SER 63 far 0 53 0 - 6.1-48.0 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (8.34, 3.92, 62.99 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.62: * H SER 63 + HB2 SER 63 OK 62 62 100 100 2.1-3.5 4.1=100 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 1 assignment used, quality = 0.45: * HB2 SER 63 + HB3 SER 63 OK 45 45 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 0.43: * H THR 64 + HB3 SER 63 OK 43 43 100 100 2.8-4.4 4.4=100 H PHE 70 - HB3 SER 63 far 0 39 0 - 8.7-10.7 H GLY 49 - HB3 SER 63 far 0 41 0 - 8.9-13.3 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 2 assignments used, quality = 0.44: * HE1 HIS 51 + HB3 SER 63 OK 44 45 100 99 2.3-4.6 55/1.8=95, 56=54, 685/4.1=47, 56/3.0=26 H ARG 94 - HB3 SER 63 far 0 27 0 - 6.0-49.5 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (8.35, 3.81, 63.02 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.36: * H SER 63 + HB3 SER 63 OK 36 36 100 100 2.1-3.4 4.1=100 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 2 assignments used, quality = 0.87: * H LEU 66 + HA SER 63 OK 87 88 100 100 3.0-3.4 716=97, 712/1965=63, 719/1647=55, 713/1966=53...(13) H LEU 50 - HA SER 63 far 0 59 0 - 7.2-9.6 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 1 assignment used, quality = 0.89: * H SER 63 + HA SER 63 OK 89 89 100 100 2.8-2.9 3.0=100 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 1 assignment used, quality = 0.99: * H LYS 67 + HA SER 63 OK 99 99 100 100 3.0-3.9 564/716=68, 4.2/1965=60, 1903/1647=57, 4.2/1966=53...(10) Violated in 1 structures by 0.02 A. Peak 1978 from c13no.peaks (7.89, 3.81, 61.03 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: * H THR 64 + HA SER 63 OK 89 89 100 100 3.4-3.5 3.6=100 H PHE 70 - HA SER 63 far 0 79 0 - 7.9-8.3 H GLY 49 - HA SER 63 far 0 84 0 - 8.5-12.0 H ALA 39 - HA SER 63 far 0 67 0 - 9.7-22.8 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 = 0.57: * QD PHE 70 + HA LYS 67 OK 57 59 100 97 1.9-3.4 2.4/2189=56, 4.4/1985=42, 2.2/134=36, 170=36...(14) Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (8.00, 1.70, 29.69 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.65: * H LYS 67 + HD3 LYS 67 OK 65 65 100 100 2.6-4.9 3.0/714=87, 565/2.9=84, 568/2.9=76, 6.1=56...(17) H LYS 67 - HD3 LYS 76 far 2 90 3 - 5.6-15.1 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 1 assignment used, quality = 0.85: * H THR 68 + HA LYS 67 OK 85 85 100 100 3.4-3.5 3.6=100 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 1 assignment used, quality = 0.92: * H LYS 67 + HA LYS 67 OK 92 92 100 100 2.8-2.8 3.0=100 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 1 assignment used, quality = 0.52: * H PHE 70 + HA LYS 67 OK 52 61 100 85 2.9-3.4 4.4/1979=44, 4.1/2189=40, 4.6/488=25, 235=15...(8) Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.56, 3.78, 60.64 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.97: * QE PHE 70 + HA LYS 67 OK 93 93 100 100 3.3-4.5 2.2/1979=85, 134=51, 4.4/2189=46, ~575=41...(11) H HIS 69 + HA LYS 67 OK 66 66 100 100 3.6-4.1 1228/3.6=68, 492/3.0=62, 4.6/1985=52, 488=51...(15) H ARG 78 - HA LYS 67 far 0 54 0 - 8.3-13.1 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 3 assignments used, quality = 0.93: * HB2 LEU 45 + QD2 LEU 45 OK 93 93 100 100 2.1-3.2 3.1=100 QD2 LEU 54 - QD2 LEU 45 far 0 99 0 - 5.7-9.9 QD2 LEU 82 - QD2 LEU 245 far 0 95 0 - 6.5-33.7 Violated in 1 structures by 0.00 A. Peak 1995 from c13no.peaks (2.39, 0.64, 25.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.97: * HB3 ASP 42 + QD2 LEU 45 OK 97 100 98 100 1.9-4.8 1.8/1996=85, 2597=60, 1703/3.1=52, 1705/3.1=49...(12) Violated in 1 structures by 0.08 A. Peak 1996 from c13no.peaks (2.60, 0.64, 25.68 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.89: * HB2 ASP 42 + QD2 LEU 45 OK 89 93 98 98 1.8-4.4 1.8/1995=64, 1701/2.1=45, 1690/3.1=38, 497/504=34...(9) HB3 TYR 59 - QD2 LEU 45 far 11 62 18 - 3.4-7.1 HB3 ASP 36 - QD2 LEU 45 far 0 99 0 - 6.6-11.6 Violated in 2 structures by 0.03 A. Peak 1997 from c13no.peaks (3.20, 0.64, 25.68 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 46 + QD2 LEU 45 OK 100 100 100 100 2.6-5.2 2062/2.1=96, 1.8/1999=82, 5.3=82, 2061/3.1=81...(15) HD3 ARG 58 - QD2 LEU 45 far 0 86 0 - 6.7-10.4 Violated in 11 structures by 0.07 A. Peak 1998 from c13no.peaks (3.63, 0.64, 25.68 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.91: * HA3 GLY 49 + QD2 LEU 45 OK 91 93 98 100 1.8-3.9 1.8/2000=82, 2094=70, 220/281=57, 2097/3.1=50...(14) Violated in 1 structures by 0.05 A. Peak 1999 from c13no.peaks (3.79, 0.64, 25.68 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.98: * HD2 PRO 46 + QD2 LEU 45 OK 98 98 100 100 1.9-5.1 2055/2.1=96, 2056/3.1=79, 1.8/1997=78, 5.3=78...(11) HA SER 63 - QD2 LEU 45 far 0 84 0 - 9.0-11.8 HB3 SER 63 - QD2 LEU 45 far 0 100 0 - 9.3-12.8 Violated in 1 structures by 0.01 A. Peak 2000 from c13no.peaks (3.95, 0.64, 25.68 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.95: * HA2 GLY 49 + QD2 LEU 45 OK 95 95 100 100 1.8-3.6 2095=79, 1.8/1998=70, 219/281=53, 2096/3.1=43...(14) HA ILE 61 - QD2 LEU 45 far 0 94 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (4.55, 0.64, 25.68 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.5-4.0 4.0=100 HA ARG 58 - QD2 LEU 45 far 0 70 0 - 6.0-10.1 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 2 assignments used, quality = 0.78: * QE TYR 59 + QD2 LEU 45 OK 78 78 100 100 1.9-4.4 281=78, 228/2.1=68, 2.2/2008=54, ~93=51...(10) QE PHE 60 - QD2 LEU 45 far 0 94 0 - 7.2-10.0 Violated in 2 structures by 0.05 A. Peak 2006 from c13no.peaks (7.51, 0.64, 25.68 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.4 4.6=100 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 2 assignments used, quality = 0.98: * H ASP 42 + QD2 LEU 45 OK 89 93 98 98 2.1-5.4 504=86, 4.0/1996=68, 1837/1995=65 H GLY 48 + QD2 LEU 45 OK 78 93 93 91 2.9-6.3 6.1/2000=39, 862/868=38, 6.1/1998=38, 696/6.4=30...(7) Violated in 1 structures by 0.01 A. Peak 2008 from c13no.peaks (7.04, 0.64, 25.68 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: * QD TYR 59 + QD2 LEU 45 OK 99 99 100 100 2.1-4.4 2.2/281=96, 93/2.1=95, 94/3.1=80, ~228=73...(10) Violated in 1 structures by 0.02 A. Peak 2009 from c13no.peaks (7.97, 3.25, 30.89 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.82: * H ALA 57 + HB3 CYS 56 OK 82 82 100 100 2.9-4.3 4.4=100 H LYS 67 - HB3 CYS 56 far 0 64 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (8.34, 3.25, 30.89 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: ! HE1 HIS 69 - HB3 CYS 56 poor 20 75 85 31 2.2-6.1 323/2016=25, 1528/2023=7 H TYR 59 - HB3 CYS 56 far 0 83 0 - 5.9-7.9 Violated in 4 structures by 0.09 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 2.2-3.7 4.0=94, 447/1.8=77, 445/4.4=45, 2250/2016=37...(8) 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 2 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 71 - HB2 CYS 56 far 0 49 0 - 8.8-14.7 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 1 assignment used, quality = 0.79: * HB2 CYS 56 + HB3 CYS 56 OK 79 79 100 100 1.8-1.8 1.8=100 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 4 assignments used, quality = 0.64: * HB2 CYS 53 + HB3 CYS 56 OK 64 79 88 93 2.0-6.2 2017/1.8=70, 2250/4.0=36, 477/4.4=27, 2243/2342=27...(7) HB3 HIS 69 - HB3 CYS 56 far 0 64 0 - 5.1-8.0 HD2 ARG 58 - HB3 CYS 56 far 0 75 0 - 5.7-8.0 HB2 TYR 59 - HB3 CYS 56 far 0 64 0 - 8.6-10.8 Violated in 7 structures by 0.23 A. Peak 2017 from c13no.peaks (2.93, 2.66, 30.86 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.46: * HB2 CYS 53 + HB2 CYS 56 OK 46 57 83 99 2.0-5.7 2232=79, 2016/1.8=78, 2250/4.0=39, 477/4.4=35...(6) HB3 HIS 69 - HB2 CYS 56 far 2 32 5 - 4.5-6.9 HD2 ARG 58 - HB2 CYS 56 far 0 42 0 - 5.9-8.0 HB2 TYR 59 - HB2 CYS 56 far 0 32 0 - 7.8-10.9 Violated in 4 structures by 0.21 A. Peak 2018 from c13no.peaks (1.50, 2.66, 30.86 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: * HG2 ARG 58 + HB2 CYS 56 poor 13 43 30 - 3.8-7.0 Violated in 18 structures by 1.24 A. Peak 2019 from c13no.peaks (1.34, 2.66, 30.86 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.21: * HB3 ARG 58 + HB2 CYS 56 OK 21 54 40 100 2.7-5.5 1.8/2020=61, 1521=54, ~2023=52, 4.0/656=50...(10) HG3 ARG 58 - HB2 CYS 56 poor 12 41 30 - 4.0-6.5 HG LEU 45 - HB2 CYS 56 far 0 29 0 - 9.9-17.6 Violated in 16 structures by 0.74 A. Peak 2020 from c13no.peaks (0.94, 2.66, 30.86 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.36: * HB2 ARG 58 + HB2 CYS 56 OK 36 39 93 100 2.2-4.8 1.8/2019=92, 2023/1.8=89, 3.0/2479=64, 4.0/656=64...(9) HG LEU 66 - HB2 CYS 56 far 0 55 0 - 6.1-9.5 QD2 LEU 82 - HB2 CYS 56 far 0 23 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (1.50, 3.25, 30.89 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.39: * HG2 ARG 58 + HB3 CYS 56 OK 39 66 60 99 3.6-6.4 3.0/2023=60, 2479/1.8=53, ~2019=43, 3.0/2022=41...(9) Violated in 17 structures by 0.68 A. Peak 2022 from c13no.peaks (1.34, 3.25, 30.89 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.76: * HB3 ARG 58 + HB3 CYS 56 OK 61 80 78 99 2.4-5.5 2019/1.8=72, 1.8/2023=67, 3.0/2021=57, ~2020=43...(8) HG3 ARG 58 + HB3 CYS 56 OK 38 62 63 99 3.8-6.1 1.8/2021=70, 3.0/2023=55, ~2479=42, ~2019=39...(8) Violated in 4 structures by 0.16 A. Peak 2023 from c13no.peaks (0.94, 3.25, 30.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.54: * HB2 ARG 58 + HB3 CYS 56 OK 54 60 90 100 2.2-5.6 2020/1.8=67, 3.0/2021=66, ~2019=60, 1.8/2022=53...(10) HG LEU 66 - HB3 CYS 56 far 0 80 0 - 6.2-9.5 QD2 LEU 82 - HB3 CYS 56 far 0 36 0 - 8.5-20.1 Violated in 1 structures by 0.06 A. Peak 2024 from c13no.peaks (7.52, 4.11, 59.95 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * H HIS 75 + HA HIS 75 OK 100 100 100 100 2.7-2.8 2.9=100 H ARG 78 + HA HIS 75 OK 77 97 100 79 3.5-4.3 768=42, 767/2570=34, 614/3.6=23, 3.9/2572=12...(7) HE21 GLN 81 - HA HIS 75 far 0 90 0 - 9.4-13.3 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 1 assignment used, quality = 0.98: * H LYS 76 + HA HIS 75 OK 98 98 100 100 3.5-3.6 3.6=100 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 2 assignments used, quality = 0.93: * H HIS 75 + HB2 HIS 75 OK 93 93 100 100 2.1-2.8 4.0=100 H ARG 78 - HB2 HIS 75 far 0 87 0 - 5.1-6.2 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 5 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 far 5 93 5 - 3.8-8.1 HG3 ARG 71 - HB2 HIS 75 far 4 83 5 - 3.7-8.5 HB3 LEU 54 - HB2 HIS 75 far 0 94 0 - 7.0-13.4 HB3 LEU 66 - HB2 HIS 75 far 0 92 0 - 9.6-11.9 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 1 assignment used, quality = 0.88: * H LYS 76 + HB2 HIS 75 OK 88 89 100 100 2.5-4.2 4.7=75, 2388/1.8=73, 1280/517=63, 615/4.0=39...(11) 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 4 assignments used, quality = 0.84: * HG LEU 66 + HB2 HIS 51 OK 77 83 93 100 2.6-5.9 1896/1.8=86, 2482=84, 1897/3.0=68, 3.0/2703=56...(8) QD1 LEU 50 + HB2 HIS 51 OK 30 84 45 80 4.3-7.0 436/430=50, 1343/5.9=24, 599/6.9=23, 7.1=22 QD1 ILE 61 - HB2 HIS 51 far 0 78 0 - 5.3-8.6 QG2 VAL 84 - HB2 HIS 51 far 0 50 0 - 9.4-23.8 Violated in 5 structures by 0.06 A. Peak 2031 from c13no.peaks (0.93, 2.69, 29.89 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.73: * HG LEU 66 + HB3 HIS 51 OK 73 81 90 100 2.2-5.0 1896=91, 2482/1.8=67, 1897/3.0=65, 737/4.3=48...(10) QD1 LEU 50 - HB3 HIS 51 far 12 82 15 - 3.9-7.1 QD1 ILE 61 - HB3 HIS 51 far 0 77 0 - 6.4-9.1 QG2 VAL 84 - HB3 HIS 51 far 0 49 0 - 9.5-25.1 Violated in 5 structures by 0.48 A. Peak 2033 from c13no.peaks (8.80, 3.85, 66.78 ppm; 4.56 A): 1 out of 3 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 - 8.1-8.9 H HIS 51 - HA THR 64 far 0 96 0 - 9.2-10.9 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 0 assignments used, quality = 0.00: Peak 2037 from c13no.peaks (8.80, 4.14, 68.54 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.72: * H ASN 65 + HB THR 64 OK 72 72 100 100 2.3-2.7 414=91, 421/2.1=60, 240/238=49, 1012/1045=35...(10) H ILE 61 - HB THR 64 far 0 95 0 - 6.3-7.4 H HIS 51 - HB THR 64 far 0 94 0 - 8.8-10.7 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 2 assignments used, quality = 0.41: * HB3 ASP 62 + HB THR 64 OK 41 51 100 80 2.9-4.0 1882/3.0=52, 236/238=29, 679/7.4=17, 1055/1054=16 HB3 HIS 69 - HB THR 64 far 0 25 0 - 8.4-10.6 Violated in 1 structures by 0.04 A. Peak 2041 from c13no.peaks (7.32, 4.29, 63.79 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.25: QE PHE 41 + HA PRO 43 OK 25 27 98 98 2.0-3.8 2.2/142=56, 2.2/119=47, 127=45, ~145=36...(11) HZ PHE 41 - HA PRO 43 poor 20 23 93 93 2.1-5.0 2.2/127=46, 142=44, 145/2.3=36, 3.8/119=34...(7) 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 3 assignments used, quality = 0.94: QE PHE 41 + HB3 PRO 43 OK 83 86 98 100 1.9-5.0 127/2.3=82, ~145=62, ~142=58, 2662/1.8=49...(10) HZ PHE 41 + HB3 PRO 43 OK 66 80 83 99 2.4-7.0 145/1.8=77, 142/2.3=74, ~127=61, ~2041=35 H LEU 50 - HB3 PRO 43 far 0 67 0 - 10.0-12.2 Violated in 2 structures by 0.06 A. Peak 2044 from c13no.peaks (7.54, 2.03, 27.02 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.98: * H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.1-2.5 767=96, 2193/3.0=75, 1558/582=61, 2200/1.8=58...(18) H HIS 75 + HG3 ARG 78 OK 61 75 95 85 4.5-5.2 2.9/2570=64, 826/836=26, ~1739=17, ~2426=12...(6) HE21 GLN 81 - HG3 ARG 78 far 0 99 0 - 6.6-10.1 QE PHE 70 - HG3 ARG 78 far 0 80 0 - 7.1-11.0 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 1 assignment used, quality = 0.00: HE1 HIS 69 + HG3 ARG 78 far 0 95 0 - 7.1-18.1 Reference assignment not found: H ASP 44 - HG3 PRO 43 Violated in 20 structures by 10.01 A. Peak 2047 from c13no.peaks (4.88, 2.03, 27.02 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.70: * HA ASP 36 + HG2 PRO 37 OK 70 99 100 71 4.1-4.6 5.7=40, ~121=18, ~1756=17, ~1755=17 HA ASP 42 - HG2 PRO 37 far 17 100 18 - 2.9-15.5 Violated in 13 structures by 0.13 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): 0 out of 5 assignments used, quality = 0.00: HA GLU 40 + HG2 PRO 37 far 9 93 10 - 4.0-10.1 HA ALA 39 + HG2 PRO 37 far 6 82 8 - 3.7-8.1 HA PRO 43 + HG2 PRO 37 far 0 68 0 - 5.5-17.5 HA LEU 82 + HG3 ARG 78 far 0 97 0 - 9.0-11.4 HA LEU 82 + HG2 PRO 237 far 0 94 0 - 9.5-84.8 Reference assignment not found: HA PRO 43 - HG3 PRO 43 Violated in 20 structures by 2.02 A. Peak 2051 from c13no.peaks (3.86, 2.03, 27.02 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 * HD3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 79 - HG3 ARG 78 far 2 97 3 - 3.8-6.4 HD2 PRO 43 - HG2 PRO 37 far 2 86 3 - 3.9-16.4 HA THR 64 - HG3 ARG 78 far 0 99 0 - 6.9-18.6 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (3.67, 2.04, 27.02 ppm; 3.30 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 43 + HG2 PRO 37 far 13 89 15 - 3.6-15.7 HA3 GLY 49 + HG2 PRO 37 far 0 79 0 - 8.9-17.0 Reference assignment not found: HD3 PRO 43 - HG3 PRO 43 Violated in 20 structures by 3.37 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 1 assignment used, quality = 0.87: * QD1 LEU 45 + HD2 PRO 46 OK 87 87 100 100 1.9-3.6 2062/1.8=69, 2666=68, 3.1/2056=49, 379/3.8=46...(10) 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 2 assignments used, quality = 0.83: * HB2 LEU 45 + HD2 PRO 46 OK 83 83 100 100 1.7-3.4 2061/1.8=75, 1.8/2064=66, 1687=65, 3.1/2055=63...(11) QD2 LEU 54 - HD2 PRO 46 far 0 65 0 - 8.1-12.8 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 1 assignment used, quality = 0.97: * HA PRO 46 + HD2 PRO 46 OK 97 97 100 100 3.6-4.1 3.6=100 Violated in 18 structures by 0.05 A. Peak 2058 from c13no.peaks (7.51, 3.79, 50.69 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 45 + HD2 PRO 46 OK 99 99 100 100 2.7-4.8 786=99, 783/2055=64, 3.9/2056=62, 779/1688=59...(11) Violated in 17 structures by 0.08 A. Peak 2059 from c13no.peaks (7.51, 3.20, 50.69 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + HD3 PRO 46 OK 100 100 100 100 1.9-5.1 4.8=100 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 2 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 46 far 0 83 0 - 6.1-9.2 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 2 assignments used, quality = 0.89: * HB2 LEU 45 + HD3 PRO 46 OK 89 89 100 100 1.8-4.5 2056/1.8=76, 3.0/2065=72, 1.8/2063=66, 4.8=61...(13) QD2 LEU 54 - HD3 PRO 46 far 0 71 0 - 8.8-14.1 Violated in 3 structures by 0.09 A. Peak 2062 from c13no.peaks (0.57, 3.20, 50.69 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 45 + HD3 PRO 46 OK 93 93 100 100 1.9-3.7 2055/1.8=78, 2667=66, 379/2065=56, 3.1/2061=53...(12) Violated in 6 structures by 0.06 A. Peak 2063 from c13no.peaks (1.22, 3.20, 50.69 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.71: * HB3 LEU 45 + HD3 PRO 46 OK 71 71 100 100 2.9-4.6 1.8/2061=86, 3.0/2065=81, 4.8=79, 2064/1.8=78...(14) HB2 LEU 50 - HD3 PRO 46 far 0 100 0 - 7.9-12.4 Violated in 12 structures by 0.14 A. Peak 2064 from c13no.peaks (1.22, 3.79, 50.69 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.65: * HB3 LEU 45 + HD2 PRO 46 OK 65 65 100 100 1.7-4.7 1.8/2056=86, 4.8=78, 2063/1.8=77, 3.1/2055=72...(12) HB2 LEU 50 - HD2 PRO 46 far 0 99 0 - 6.9-10.8 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 1 assignment used, quality = 0.99: * HA LEU 45 + HD3 PRO 46 OK 99 99 100 99 2.3-2.5 3.8=72, 3.0/2061=42, 379/2062=38, 3.0/2063=36...(14) Violated in 1 structures by 0.01 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 3 assignments used, quality = 0.94: * H GLY 48 + HA3 GLY 47 OK 94 94 100 100 2.1-3.6 3.6=100 H ASP 42 - HA3 GLY 47 far 0 94 0 - 5.9-13.7 H PHE 41 - HA3 GLY 47 far 0 58 0 - 8.0-14.1 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 2 assignments used, quality = 0.91: * H GLY 48 + HA2 GLY 47 OK 91 91 100 100 2.3-3.6 3.6=100 H ASP 42 - HA2 GLY 47 far 0 91 0 - 6.9-13.0 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 2 assignments used, quality = 0.97: * H GLY 47 + HA2 GLY 47 OK 97 97 100 100 2.3-2.9 3.0=100 H LEU 54 - HA2 GLY 47 far 0 97 0 - 9.1-16.9 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 1 assignment used, quality = 0.89: * HA PRO 46 + HA2 GLY 47 OK 89 97 100 92 4.3-4.8 5.2=63, 696/3.6=57, 2634/2633=46 Violated in 7 structures by 0.05 A. Peak 2079 from c13no.peaks (6.70, 3.97, 45.75 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.95: * QE TYR 59 + HA2 GLY 49 OK 95 95 100 100 2.0-3.9 220/1.8=89, 2.2/85=74, 219=72, ~86=66...(7) QE PHE 60 - HA2 GLY 49 far 0 64 0 - 7.5-10.2 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 2 assignments used, quality = 0.96: * QE TYR 59 + HA3 GLY 49 OK 96 96 100 100 2.2-4.3 219/1.8=91, 2.2/86=89, 220=83, 873/3.0=60...(7) QE PHE 60 - HA3 GLY 49 far 0 65 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (7.30, 3.65, 45.75 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 50 + HA3 GLY 49 OK 97 97 100 100 2.2-3.5 3.5=100 QE PHE 41 - HA3 GLY 49 poor 12 99 23 53 3.9-8.2 279/6.4=27, 2.2/120=15, 2659/5.3=11, 2104/6.4=7 HZ PHE 41 - HA3 GLY 49 far 2 99 3 - 5.3-10.2 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 1 assignment used, quality = 0.95: * QD TYR 59 + HA3 GLY 49 OK 95 95 100 100 2.0-3.8 86=94, 85/1.8=83, 2.2/220=70, ~219=58...(8) Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (7.04, 3.97, 45.75 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.94: * QD TYR 59 + HA2 GLY 49 OK 94 94 100 100 1.9-4.0 86/1.8=96, 85=86, 2.2/2079=81, ~220=68...(9) Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (7.30, 3.97, 45.75 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.95: * H LEU 50 + HA2 GLY 49 OK 95 95 100 100 2.5-3.5 3.5=100 QE PHE 41 - HA2 GLY 49 far 7 98 8 - 4.8-9.4 HZ PHE 41 - HA2 GLY 49 far 0 98 0 - 6.2-11.3 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 10 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 2.4-3.0 3.0=100 H MET 98 - HA3 GLY 99 far 4 57 8 - 4.2-5.8 H ASP 42 - HA3 GLY 48 far 4 52 8 - 2.9-11.0 H GLY 97 - HA3 GLY 99 far 0 38 0 - 5.9-9.5 H MET 98 - HA3 GLY 299 far 0 57 0 - 6.3-94.4 H GLY 97 - HA3 GLY 299 far 0 38 0 - 7.9-91.7 H ALA 95 - HA3 GLY 299 far 0 66 0 - 8.8-87.6 H SER 100 - HA3 GLY 299 far 0 65 0 - 9.4-93.1 H ALA 95 - HA3 GLY 99 far 0 66 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 2 out of 9 assignments used, quality = 0.85: * 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 2.3-3.0 3.0=100 H ASP 42 - HA2 GLY 48 poor 12 54 23 - 2.3-9.5 H MET 98 - HA2 GLY 99 poor 7 58 40 30 4.0-5.8 6.4=21, 265/7.9=11 H GLY 97 - HA2 GLY 99 far 0 39 0 - 4.8-9.4 H MET 98 - HA2 GLY 299 far 0 58 0 - 7.9-93.9 H ALA 95 - HA2 GLY 99 far 0 68 0 - 8.3-15.1 H GLY 97 - HA2 GLY 299 far 0 39 0 - 9.4-91.2 H ALA 95 - HA2 GLY 299 far 0 68 0 - 9.4-87.1 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 7 assignments used, quality = 0.84: * H GLY 97 + HA3 GLY 97 OK 84 84 100 100 2.3-3.0 2.9=100 H ALA 95 - HA3 GLY 97 far 0 44 0 - 5.6-9.1 H SER 88 - HA3 GLY 97 far 0 87 0 - 6.0-30.3 H SER 100 - HA3 GLY 97 far 0 48 0 - 6.2-9.8 H GLU 91 - HA3 GLY 97 far 0 72 0 - 6.3-21.1 H ALA 92 - HA3 GLY 97 far 0 68 0 - 7.0-16.9 H TYR 87 - HA3 GLY 97 far 0 48 0 - 9.2-30.8 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 2 assignments used, quality = 0.00: H GLU 90 + HA3 GLY 97 far 0 70 0 - 5.3-22.7 H ASP 74 + HA3 GLY 97 far 0 79 0 - 8.9-52.0 Violated in 20 structures by 10.74 A. Peak 2091 from c13no.peaks (7.92, 3.97, 45.75 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.92: * H GLY 49 + HA2 GLY 49 OK 92 92 100 100 2.3-2.9 3.0=100 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 1 assignment used, quality = 0.93: * H GLY 49 + HA3 GLY 49 OK 93 93 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 0.71: * H GLY 49 + HA3 GLY 48 OK 71 71 100 100 2.1-3.6 3.5=100 H THR 64 - HA3 GLY 48 far 0 69 0 - 7.9-12.8 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 1 assignment used, quality = 0.99: * QD2 LEU 45 + HA3 GLY 49 OK 99 99 100 100 1.8-3.9 2000/1.8=90, 1998=87, 3.1/2097=66, 281/220=58...(14) Violated in 1 structures by 0.03 A. Peak 2095 from c13no.peaks (0.64, 3.97, 45.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: * QD2 LEU 45 + HA2 GLY 49 OK 98 98 100 100 1.8-3.6 2000=83, 1998/1.8=72, 3.1/2096=54, 281/2079=45...(14) QD1 LEU 79 - HA2 GLY 49 far 0 82 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (1.25, 3.97, 45.75 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.95: * HB3 LEU 45 + HA2 GLY 49 OK 95 95 100 100 2.2-4.9 2097/1.8=78, 3.1/2095=66, 865/3.0=63, 1694=56...(11) HG2 ARG 52 - HA2 GLY 49 far 2 94 3 - 3.7-7.8 Violated in 1 structures by 0.02 A. Peak 2097 from c13no.peaks (1.25, 3.65, 45.75 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 45 + HA3 GLY 49 OK 97 97 100 100 2.1-5.0 2096/1.8=77, 865/3.0=63, 3.1/2094=58, 2361=49...(11) HG2 ARG 52 - HA3 GLY 49 far 5 96 5 - 4.6-8.0 Violated in 3 structures by 0.04 A. Peak 2098 from c13no.peaks (7.30, 4.14, 55.83 ppm; 4.01 A): 1 out of 3 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 5 91 5 - 4.4-9.1 HZ PHE 41 - HA LEU 50 far 0 91 0 - 5.3-11.4 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (7.30, 1.58, 27.30 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 50 + HG LEU 50 OK 98 98 100 100 2.0-3.8 592=92, 599/2.1=57, 594/2.9=54, 596/2.1=54...(10) QE PHE 41 - HG LEU 50 far 17 100 18 - 3.3-7.6 HZ PHE 41 - HG LEU 50 far 0 100 0 - 5.3-10.0 Violated in 7 structures by 0.05 A. Peak 2104 from c13no.peaks (7.30, 0.80, 23.15 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.98: H LEU 50 + QD2 LEU 50 OK 98 98 100 100 1.8-4.3 3.0/2385=77, 2103/2.1=75, 596=73, 599/2.1=63...(10) QE PHE 41 + QD2 LEU 50 OK 34 100 35 97 2.0-7.5 279/2.1=56, 2.2/2507=53, 128/2384=44, ~125=43...(6) HZ PHE 41 - QD2 LEU 50 far 5 99 5 - 3.9-9.5 Violated in 6 structures by 0.03 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 2 assignments used, quality = 0.55: * HB3 PHE 41 + QD1 LEU 50 OK 55 73 75 100 2.1-7.2 2.4/2510=80, 2384/2.1=73, ~2507=47, 128/279=47...(7) HB3 TYR 87 - QD1 LEU 50 far 0 83 0 - 6.8-31.7 Violated in 8 structures by 0.49 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 2 assignments used, quality = 0.98: * H CYS 53 + HB2 ARG 52 OK 94 94 100 100 2.5-4.2 756=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 2.4-3.9 4.0=100 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 2 assignments used, quality = 0.99: * HG2 ARG 58 + HD2 ARG 58 OK 99 99 100 100 2.3-2.6 3.0=100 HG2 ARG 58 - HD2 ARG 52 far 0 83 0 - 8.7-10.6 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 2 assignments used, quality = 0.76: * QE TYR 59 + HD2 ARG 52 OK 76 81 98 97 2.0-4.7 1879/1.8=78, 224/3.6=49, 223/3.6=46, 222=35 QE PHE 60 - HD2 ARG 52 far 0 83 0 - 6.5-8.5 Violated in 7 structures by 0.09 A. Peak 2127 from c13no.peaks (0.89, 3.02, 44.10 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.26: * QD2 LEU 54 + HD3 ARG 52 OK 26 72 48 76 3.3-5.7 2132/1.8=76 HB2 LEU 45 - HD3 ARG 52 far 2 62 3 - 4.4-9.0 Violated in 18 structures by 0.85 A. Peak 2128 from c13no.peaks (1.60, 2.97, 44.03 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: * HB2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 1.9-3.7 3.6=100 HG LEU 50 - HD2 ARG 52 far 0 77 0 - 5.3-10.4 HB2 PRO 46 - HD2 ARG 52 far 0 65 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (1.42, 2.97, 44.03 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.84: * HB3 ARG 52 + HD2 ARG 52 OK 84 84 100 100 2.0-3.9 3.6=100 QB ALA 57 - HD2 ARG 52 far 0 70 0 - 5.4-9.1 QB ALA 39 - HD2 ARG 52 far 0 97 0 - 7.0-17.2 QB ALA 55 - HD2 ARG 52 far 0 94 0 - 7.8-10.2 Violated in 3 structures by 0.01 A. Peak 2130 from c13no.peaks (1.27, 2.97, 44.03 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.96: * HG2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 2.2-2.9 3.0=100 HB3 LEU 45 - HD2 ARG 52 far 2 67 3 - 4.2-10.8 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 2 assignments used, quality = 0.59: * QD2 LEU 54 + HD2 ARG 52 OK 59 95 83 75 2.9-6.0 2127/1.8=75 HB2 LEU 45 - HD2 ARG 52 far 2 88 3 - 4.4-9.7 Violated in 11 structures by 0.46 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 2.0-3.8 3.6=100 QB ALA 57 - HD3 ARG 52 far 0 60 0 - 5.6-8.9 QB ALA 39 - HD3 ARG 52 far 0 87 0 - 6.1-16.1 QB ALA 55 - HD3 ARG 52 far 0 84 0 - 8.1-10.4 HB2 LEU 79 - HD3 ARG 52 far 0 53 0 - 9.1-20.9 Violated in 0 structures by 0.00 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 3.2-4.8 799=97, 1569/2.9=74, 803/2.1=73, 3.6/755=69...(12) HE1 HIS 69 - HG LEU 54 far 0 65 0 - 8.7-12.5 Violated in 7 structures by 0.07 A. Peak 2135 from c13no.peaks (8.38, 4.15, 55.83 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.96: * H ALA 55 + HA ALA 55 OK 96 96 100 100 2.7-2.8 3.0=100 HE1 HIS 69 - HA ALA 55 far 0 60 0 - 5.4-9.9 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 2 assignments used, quality = 0.90: H HIS 51 + HA LEU 50 OK 90 90 100 100 3.3-3.6 3.6=100 H ILE 61 - HA LEU 50 far 0 85 0 - 8.4-10.5 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 1 assignment used, quality = 0.00: H ILE 61 + HA LEU 50 far 0 57 0 - 8.4-10.5 Violated in 20 structures by 5.96 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 2.3-2.9 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 1 assignment used, quality = 0.68: * H ALA 57 + HA CYS 56 OK 68 68 100 100 2.8-3.5 3.6=100 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 2 assignments used, quality = 0.95: * H ARG 58 + HA ALA 57 OK 95 95 100 100 2.5-3.1 3.6=100 H LEU 50 - HA ALA 57 far 0 72 0 - 9.8-13.1 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 4.0-4.6 450=93, 472/2.9=83, 447/6.2=35, 2011/6.2=35...(7) Violated in 1 structures by 0.00 A. Peak 2144 from c13no.peaks (6.96, 4.10, 52.55 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.83: * HD2 HIS 51 + HA ASP 62 OK 83 95 90 97 1.9-4.9 285=94, 1334/2.9=53, 8.6/2637=1 Violated in 4 structures by 0.53 A. Peak 2145 from c13no.peaks (7.40, 4.10, 52.55 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.94: * H ASP 62 + HA ASP 62 OK 94 94 100 100 2.8-2.9 2.9=100 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 1 assignment used, quality = 1.00: * H SER 63 + HA ASP 62 OK 100 100 100 100 2.3-2.7 3.6=100 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 2 assignments used, quality = 0.87: * H ARG 58 + QB ALA 57 OK 87 87 100 100 2.7-3.7 3.7=100 H LEU 66 - QB ALA 57 far 0 60 0 - 10.0-12.8 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 2.0-2.9 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 4 assignments used, quality = 0.77: * H TYR 59 + HD2 ARG 58 OK 77 77 100 100 1.7-1.8 1920/3.0=69, 2362/3.0=65, 816/3.5=63, 1525/3.5=62...(11) HE1 HIS 69 - HD2 ARG 58 far 0 80 0 - 5.9-11.1 H TYR 59 - HD2 ARG 52 far 0 89 0 - 6.3-8.2 H SER 63 - HD2 ARG 52 far 0 85 0 - 9.0-13.2 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 1.7-4.0 4.6=100 HE21 GLN 81 - HB3 ASP 244 far 0 66 0 - 9.6-85.8 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 1.9-4.3 4.6=89, 784/1.8=71, 837/4.0=63, 2616/5.7=35...(11) HE21 GLN 81 - HB2 ASP 244 far 0 70 0 - 8.9-84.6 Violated in 1 structures by 0.00 A. Peak 2154 from c13no.peaks (7.40, 3.95, 63.79 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.51: * H ASP 62 + HA ILE 61 OK 51 51 100 100 3.2-3.5 3.6=100 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 3 assignments used, quality = 0.54: * H ILE 61 + HA ILE 61 OK 54 54 100 100 2.8-2.9 3.0=100 H HIS 51 - HA ILE 61 poor 9 58 40 41 4.2-6.3 439/6.2=28, 1522/6.4=12, 2272/6.2=4, 436/10=2 H ASN 65 - HA ILE 61 far 0 51 0 - 6.7-7.4 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 4 assignments used, quality = 0.55: * H SER 83 + HB3 SER 83 OK 55 56 100 99 2.1-3.4 665=97, 4.6/2157=31, 671/7.3=12, 669/7.3=12...(6) H LEU 82 - HB3 SER 83 poor 14 33 43 - 4.1-5.6 H LEU 79 - HB3 SER 83 far 0 43 0 - 5.8-9.3 H ALA 39 - HB3 SER 283 far 0 54 0 - 9.4-91.9 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 1 assignment used, quality = 0.40: H VAL 84 + HB3 SER 83 OK 40 43 100 93 1.9-4.1 4.6=75, 4.6/665=48, 555/6.7=20, 901/7.6=15...(6) Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (7.14, 0.94, 14.08 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 65 + QD1 ILE 61 OK 100 100 100 100 2.1-3.9 1060=92, 1.7/1051=76, 1573/196=65, 1061/2.1=59...(14) QD PHE 41 - QD1 ILE 61 far 0 94 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (2.92, 0.94, 14.09 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASP 62 + QD1 ILE 61 OK 98 98 100 99 3.0-4.2 1581/2.1=71, 466/2165=50, 3.8/2163=49, 2.9/2637=46...(11) HD2 ARG 58 - QD1 ILE 61 far 0 71 0 - 7.0-10.9 HB2 CYS 53 - QD1 ILE 61 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (4.10, 0.94, 14.08 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.78: HA2 GLY 47 + QD1 ILE 61 OK 70 94 83 90 3.6-7.4 2633/196=67, 2555/325=57, 1583/2.1=26 * HA ASP 62 + QD1 ILE 61 OK 27 100 28 100 4.1-5.5 2.9/2159=61, 2637=55, 2.9/2163=54, ~1591=40...(16) Violated in 16 structures by 0.18 A. Peak 2161 from c13no.peaks (4.26, 0.94, 14.08 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 43 + QD1 ILE 61 far 0 99 0 - 8.7-13.7 HA HIS 69 + QD1 ILE 61 far 0 94 0 - 8.8-12.9 Violated in 20 structures by 4.98 A. Peak 2162 from c13no.peaks (4.38, 0.94, 14.08 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 46 + QD1 ILE 61 far 7 98 8 - 5.2-10.1 Violated in 20 structures by 2.88 A. Peak 2163 from c13no.peaks (7.40, 0.94, 14.08 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.94: * H ASP 62 + QD1 ILE 61 OK 94 94 100 100 2.1-4.4 1591/2.1=88, 1574/196=87, 1594/2.1=76, 3.6/325=75...(16) 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 3 assignments used, quality = 0.94: * HD21 ASN 65 + QD1 ILE 61 OK 94 94 100 100 2.0-3.2 1051=90, 1.7/2158=81, 1592/2.1=65, 1575/196=64...(14) H ARG 52 - QD1 ILE 61 far 0 73 0 - 8.4-10.9 H CYS 53 - QD1 ILE 61 far 0 98 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (8.79, 0.94, 14.08 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.95: * H ILE 61 + QD1 ILE 61 OK 95 95 100 100 1.7-4.1 1576/196=77, 462=76, 456/2.1=75, 460/2.1=67...(13) H ASN 65 - QD1 ILE 61 poor 19 96 20 - 3.8-5.8 H HIS 51 - QD1 ILE 61 far 0 99 0 - 6.5-8.9 Violated in 2 structures by 0.01 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 3 assignments used, quality = 0.78: * H LYS 80 + HA LEU 79 OK 78 78 100 100 3.5-3.6 3.6=100 H LYS 76 - HA LEU 79 far 0 43 0 - 7.2-8.1 H HIS 69 - HA LEU 79 far 0 52 0 - 9.0-17.0 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 4 assignments used, quality = 0.89: * H LEU 79 + HA LEU 79 OK 68 68 100 100 2.8-2.9 3.0=100 H LEU 82 + HA LEU 79 OK 46 50 100 92 3.2-4.0 1497=48, 4.3/2175=43, 3.9/1679=42, 532/2174=39...(8) H SER 83 + HA LEU 79 OK 35 83 48 88 3.9-5.7 667/2174=46, 4.6/1679=36, 5.1/2175=35, 4.6/1497=34...(6) H SER 72 - HA LEU 79 far 0 52 0 - 9.6-13.8 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 3 assignments used, quality = 0.61: * H HIS 69 + HB THR 68 OK 61 61 100 99 2.9-3.1 486=71, 489/2.1=56, 851/849=54, ~51=41...(13) H HIS 69 - HB THR 64 far 0 84 0 - 7.5-8.8 H LYS 80 - HB THR 68 far 0 72 0 - 9.8-19.3 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 3 assignments used, quality = 0.69: * H THR 68 + HB THR 68 OK 69 69 100 100 2.4-2.5 849=99, 850/2.1=60, 485/486=43, ~19=30...(12) H THR 68 - HB THR 64 far 0 92 0 - 5.7-6.3 H TYR 87 - HB THR 64 far 0 91 0 - 9.6-35.4 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 2 assignments used, quality = 0.88: HG LEU 82 + HA LEU 79 OK 88 91 100 96 2.0-4.0 2.1/2175=76, 3.0/1679=55, 532/1497=48, 516/6.9=20...(6) HG LEU 54 - HA LEU 79 far 0 91 0 - 7.8-18.8 Reference assignment not found: HB3 LEU 82 - HA LEU 79 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (0.89, 3.87, 57.68 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.74: * QD2 LEU 82 + HA LEU 79 OK 74 89 90 93 1.9-5.2 2.1/2174=65, 3.1/1679=48, 2525/2519=41, 2528/5.4=15...(7) QD2 LEU 54 - HA LEU 79 far 0 85 0 - 6.8-17.2 Violated in 5 structures by 0.15 A. Peak 2176 from c13no.peaks (2.96, 2.85, 58.03 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.82: * HB3 HIS 69 + HA LEU 66 OK 82 93 100 88 2.3-3.7 482/490=48, 2481/3.7=39, 1.8/2177=36, 856/6.3=17...(8) HE3 LYS 67 - HA LEU 66 far 0 86 0 - 6.0-9.5 HG SER 63 - HA LEU 66 far 0 96 0 - 6.7-8.6 HD2 ARG 58 - HA LEU 66 far 0 84 0 - 7.1-10.6 HB2 HIS 75 - HA LEU 66 far 0 96 0 - 8.2-11.0 HD2 ARG 52 - HA LEU 66 far 0 96 0 - 8.2-11.1 HB2 TYR 59 - HA LEU 66 far 0 93 0 - 8.3-9.7 HE3 LYS 76 - HA LEU 66 far 0 96 0 - 9.5-16.7 Violated in 3 structures by 0.03 A. Peak 2177 from c13no.peaks (2.56, 2.85, 58.03 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.99: * HB2 HIS 69 + HA LEU 66 OK 92 96 100 95 2.5-4.7 1.8/2176=83, 483/490=57, 1898/1163=25, 1947/3.0=11 HB2 PHE 60 + HA LEU 66 OK 83 95 95 92 3.4-5.1 2275/3.0=45, 2281/1163=41, 1895/3.7=41, ~110=32...(6) HB3 TYR 59 - HA LEU 66 far 0 91 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 2178 from c13no.peaks (4.27, 2.85, 58.03 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 69 + HA LEU 66 far 10 67 15 - 5.0-6.0 Violated in 20 structures by 1.42 A. Peak 2179 from c13no.peaks (3.82, 4.14, 68.64 ppm; 3.35 A): 1 out of 8 assignments used, quality = 0.67: * HA THR 68 + HB THR 68 OK 67 67 100 100 3.0-3.0 3.0=100 HA LYS 67 - HB THR 68 far 0 42 0 - 5.6-5.8 HA SER 63 - HB THR 64 far 0 88 0 - 5.6-5.9 HA SER 63 - HB THR 68 far 0 65 0 - 7.4-8.2 HA THR 68 - HB THR 64 far 0 91 0 - 7.5-8.1 HA PHE 70 - HB THR 68 far 0 58 0 - 7.7-7.9 HA LYS 67 - HB THR 64 far 0 61 0 - 8.2-8.6 HA3 GLY 48 - HB THR 64 far 0 89 0 - 9.5-14.1 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 1 assignment used, quality = 0.00: HA ALA 39 + HB THR 64 far 0 92 0 - 8.5-27.5 Violated in 20 structures by 18.36 A. Peak 2182 from c13no.peaks (4.76, 4.14, 68.64 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 2184 from c13no.peaks (7.64, 4.03, 59.78 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: H LYS 76 + HA LYS 73 OK 99 99 100 100 3.1-4.2 1537=100, 2680/2682=25, 1280/6.9=22, 827/825=17...(8) Violated in 1 structures by 0.01 A. Peak 2187 from c13no.peaks (1.42, 4.03, 59.78 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.54: HG2 LYS 77 + HA LYS 73 OK 54 98 80 68 4.0-5.3 844=43, 1.8/2702=24, 7.8/1537=13, 1932/825=12 QB ALA 55 - HA LYS 73 far 0 95 0 - 6.2-12.5 HG2 ARG 78 - HA LYS 73 far 0 90 0 - 7.9-9.9 HB2 LEU 79 - HA LYS 73 far 0 60 0 - 8.2-11.0 Violated in 20 structures by 0.67 A. Peak 2188 from c13no.peaks (0.74, 3.71, 60.22 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.58: * QD2 LEU 79 + HA LYS 76 OK 58 62 100 92 1.9-3.7 3.1/1656=54, 3.1/2578=49, 587/589=43, 265/1964=31...(6) QD2 LEU 66 - HA LYS 76 far 0 49 0 - 5.1-11.7 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (3.09, 3.78, 60.49 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.62: * HB3 PHE 70 + HA LYS 67 OK 62 65 100 96 2.6-3.3 2.4/1979=53, 201/261=43, 4.1/1985=36, ~575=28...(12) HE3 LYS 73 - HA LYS 67 far 0 69 0 - 7.4-14.7 HB3 PHE 60 - HA LYS 67 far 0 94 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (7.54, 4.13, 57.73 ppm; 3.95 A): 2 out of 6 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 92 2.2-4.0 3.4/2214=45, 3.4/586=41, 5.9=30, ~512=22...(7) HE21 GLN 81 - HA ARG 78 poor 14 55 25 - 3.8-6.8 H ARG 78 - HA GLN 81 far 0 47 0 - 6.6-8.0 H HIS 75 - HA ARG 78 far 0 36 0 - 7.2-8.0 QE PHE 70 - HA ARG 78 far 0 38 0 - 9.2-13.1 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 4 assignments used, quality = 0.87: H GLU 85 + HB2 GLU 85 OK 87 91 100 95 2.1-3.6 4.0=71, 900/1.8=51, 1841/3.0=37, 4.1/104=23...(7) H GLU 93 - HB2 GLU 85 far 0 90 0 - 5.2-23.3 H ALA 92 - HB2 GLU 85 far 0 84 0 - 6.2-20.1 H GLU 91 - HB2 GLU 85 far 0 80 0 - 7.8-16.5 Violated in 4 structures by 0.02 A. Peak 2193 from c13no.peaks (7.54, 1.89, 29.57 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.95: * H ARG 78 + HB2 ARG 78 OK 95 95 100 100 2.4-2.8 3.9=99, 767/3.0=62, 1558/1519=44, 2200/3.0=35...(14) HE21 GLN 81 - HB3 GLU 85 far 2 95 3 - 4.3-13.2 H HIS 75 - HB2 ARG 78 far 0 74 0 - 5.2-6.8 QE PHE 70 - HB2 ARG 78 far 0 79 0 - 6.7-10.6 HE21 GLN 81 - HB2 ARG 78 far 0 99 0 - 6.7-9.5 H ARG 78 - HB3 GLU 85 far 0 91 0 - 9.6-17.1 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 2 assignments used, quality = 0.99: * HD2 ARG 78 + HB2 ARG 78 OK 99 99 100 100 2.9-3.9 3.7=100 HD2 ARG 78 - HB3 GLU 85 far 0 95 0 - 9.1-18.9 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 4 assignments used, quality = 0.97: * HD3 ARG 78 + HB2 ARG 78 OK 97 97 100 100 2.0-4.2 3.7=100 HD3 ARG 94 - HB3 GLU 85 far 0 87 0 - 7.1-30.1 HD3 ARG 71 - HB2 ARG 78 far 0 67 0 - 8.7-16.9 HD3 ARG 78 - HB3 GLU 85 far 0 93 0 - 9.4-18.6 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 4 assignments used, quality = 0.95: * HG3 GLU 85 + HB3 GLU 85 OK 95 95 100 100 2.2-3.0 3.0=100 HG2 GLU 93 - HB3 GLU 85 far 0 90 0 - 4.8-26.9 HB2 PRO 37 - HB3 GLU 285 far 0 96 0 - 6.4-85.5 HG3 GLU 85 - HB2 ARG 78 far 0 99 0 - 9.4-17.2 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 4 assignments used, quality = 0.67: * H ARG 78 + HD2 ARG 78 OK 67 67 100 100 2.1-4.6 767/3.0=88, 3.0/1459=88, 2193/3.7=77, ~2522=64...(14) HE21 GLN 81 - HD2 ARG 78 poor 14 72 20 - 4.4-8.9 H HIS 75 - HD2 ARG 78 far 4 48 8 - 4.2-7.9 QE PHE 70 - HD2 ARG 78 far 0 52 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (7.54, 1.44, 27.02 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.94: * H ARG 78 + HG2 ARG 78 OK 94 94 100 100 2.2-3.7 767/1.8=96, 5.1=85, 2193/3.0=83, 3.0/1458=77...(18) H HIS 75 - HG2 ARG 78 poor 19 72 30 89 4.4-6.5 ~2570=56, 2044/1.8=34, 2.9/1739=28, ~1738=22...(7) HE21 GLN 81 - HG2 ARG 78 far 0 98 0 - 6.9-10.2 QE PHE 70 - HG2 ARG 78 far 0 77 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (7.85, 0.63, 23.10 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.88: * H LEU 79 + QD1 LEU 79 OK 88 88 100 100 1.9-3.8 586=86, 1919/2.1=80, 3.0/939=79, 1661/3.1=65...(12) H LEU 82 - QD1 LEU 79 far 12 67 18 - 3.9-6.7 H SER 83 - QD1 LEU 79 far 5 100 5 - 3.4-7.4 H SER 72 - QD1 LEU 79 far 2 70 3 - 4.4-9.8 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 2 assignments used, quality = 0.95: * HE1 HIS 75 + QD1 LEU 79 OK 89 97 93 99 2.5-4.5 45/2.1=85, 46=81, 4.2/266=47, 7.5/2203=9 H LYS 77 + QD1 LEU 79 OK 53 100 75 71 4.3-5.9 7.2/2201=28, 836/7.4=26, 1557/7.2=19, 4.7/2203=17...(6) Violated in 2 structures by 0.11 A. Peak 2203 from c13no.peaks (7.61, 0.63, 23.10 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.98: * H LYS 80 + QD1 LEU 79 OK 97 97 100 100 3.4-4.8 3.6/939=80, 5.1=79, 550/2.1=78, 4.2/1337=73...(16) H LYS 76 + QD1 LEU 79 OK 52 59 93 95 3.6-5.6 ~2188=50, ~1656=37, ~2578=35, ~1657=35...(9) H HIS 69 - QD1 LEU 79 far 2 70 3 - 5.0-12.5 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 2 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 76 - HA LYS 80 far 0 45 0 - 7.7-9.4 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 12 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 91 93 100 97 2.1-2.6 4.0=63, 540/1.8=35, 543/3.8=34, 510/4.2=33...(16) * H LYS 80 + HB3 LYS 80 OK 91 93 100 97 2.3-3.6 4.0=63, 540/1.8=35, 543/3.8=34, 510/4.2=33...(16) H LYS 76 + HB3 LYS 76 OK 48 50 100 96 2.5-3.3 3.7=78, 612/3.0=28, 827/4.5=20, ~169=19...(13) H LYS 80 - HB3 LYS 76 far 2 87 3 - 4.3-6.7 H HIS 69 - HB3 LYS 67 far 0 34 0 - 4.8-5.7 H LYS 76 - HB3 LYS 73 far 0 50 0 - 4.9-5.9 H LYS 76 - HB2 LYS 80 far 0 55 0 - 5.8-8.0 H LYS 76 - HB3 LYS 67 far 0 28 0 - 6.0-12.2 H LYS 76 - HB3 LYS 80 far 0 55 0 - 6.4-9.4 H HIS 69 - HB3 LYS 76 far 0 59 0 - 7.1-13.9 H LYS 80 - HB3 LYS 67 far 0 53 0 - 8.1-17.2 H LYS 80 - HB3 LYS 73 far 0 87 0 - 8.4-10.7 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 4 assignments used, quality = 0.85: * H LYS 80 + HG3 LYS 80 OK 66 66 100 100 3.0-4.5 4.6=74, 543/3.0=60, 2338/3.0=52, 510/4.8=41...(16) H LYS 80 + HG2 LYS 80 OK 57 57 100 100 1.8-4.6 4.6=74, 543/3.0=60, 2338/3.0=52, 510/4.8=41...(16) H LYS 76 - HG2 LYS 80 far 0 30 0 - 5.6-9.8 H LYS 76 - HG3 LYS 80 far 0 35 0 - 6.0-9.9 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 2 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 0 62 0 - 7.1-24.9 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 2 assignments used, quality = 0.76: * HE21 GLN 81 + HG3 GLN 81 OK 76 76 100 100 2.1-3.5 3.4=100 H ARG 78 - HG3 GLN 81 far 5 62 8 - 4.8-7.3 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 76 100 100 2.8-3.9 2213/1.8=73, 512=72, 2.9/586=53, 508/3.0=51...(14) H ALA 57 - HG3 GLN 81 far 0 97 0 - 9.7-24.7 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 8 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 HE ARG 94 - HG3 GLN 89 far 5 93 5 - 3.9-21.3 HE ARG 94 - HG2 GLN 89 far 5 93 5 - 3.9-20.0 HE22 GLN 81 - HG3 GLN 89 far 0 93 0 - 5.6-22.4 HE22 GLN 89 - HG2 GLN 81 far 0 62 0 - 5.8-24.7 HE22 GLN 81 - HG2 GLN 89 far 0 93 0 - 7.0-23.6 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 4 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 3 62 5 - 4.4-8.1 HE21 GLN 81 - HG3 GLN 89 far 0 78 0 - 6.2-23.1 HE21 GLN 81 - HG2 GLN 89 far 0 78 0 - 7.4-24.5 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 1 assignment used, quality = 0.76: * H GLN 81 + HG2 GLN 81 OK 76 77 100 100 2.0-4.4 2210/1.8=78, 513=67, 2.9/2214=61, 508/3.0=53...(13) Violated in 2 structures by 0.03 A. Peak 2214 from c13no.peaks (4.15, 2.40, 34.10 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.97: * HA GLN 81 + HG2 GLN 81 OK 97 97 100 100 2.0-3.6 3.9=88, 586/1.8=60, 2.9/2213=50, 2217/3.4=45...(8) HA GLU 93 - HG2 GLN 89 far 15 86 18 - 3.4-13.9 HA GLU 93 - HG3 GLN 89 far 11 86 13 - 3.9-15.2 HA ARG 78 - HG2 GLN 81 poor 11 62 53 32 2.1-5.4 2589/3.0=13, 586/1.8=11, 2427/2213=11, 538/5.3=2 HA GLU 91 - HG2 GLN 89 far 0 96 0 - 4.9-7.9 HA LYS 80 - HG2 GLN 81 far 0 72 0 - 5.4-7.3 HA GLU 91 - HG3 GLN 89 far 0 96 0 - 5.5-8.8 HA ALA 55 - HG2 GLN 81 far 0 88 0 - 8.8-24.9 HA GLN 81 - HG3 GLN 89 far 0 98 0 - 9.0-21.9 HA ARG 78 - HG3 GLN 89 far 0 63 0 - 9.4-25.0 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 1 assignment used, quality = 0.60: * H GLN 81 + HB3 GLN 81 OK 60 60 100 100 2.1-3.2 3.9=100 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 4 assignments used, quality = 0.85: * HE21 GLN 81 + HA GLN 81 OK 85 90 100 94 2.2-4.0 3.4/2214=53, 3.4/586=49, 5.9=32, ~512=24...(7) QE PHE 70 - HA LEU 54 far 4 80 5 - 4.4-7.1 H ARG 78 - HA GLN 81 far 0 79 0 - 6.6-8.0 HE21 GLN 81 - HA GLU 93 far 0 69 0 - 8.6-31.5 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.87, 4.40, 59.33 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.74: * H SER 83 + HA SER 83 OK 74 74 100 100 2.3-2.9 2.9=100 H LEU 82 - HA SER 83 far 12 98 13 - 4.5-5.2 H ALA 39 - HA SER 283 far 0 95 0 - 7.4-90.1 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 4 assignments used, quality = 0.72: * H SER 83 + HB3 SER 83 OK 65 71 100 91 2.1-3.4 665=83, 4.6/2223=30, 671/7.3=10, 669/7.3=10...(6) H LEU 82 + HB3 SER 83 OK 21 96 35 63 4.1-5.6 4.6/665=35, 534/7.3=12, 535/7.3=12, 7.6=10...(6) H ALA 39 - HA ILE 61 far 0 48 0 - 8.9-18.7 H ALA 39 - HB3 SER 283 far 0 93 0 - 9.4-91.9 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 1 assignment used, quality = 0.89: H VAL 84 + HA SER 83 OK 89 89 100 100 2.1-3.6 3.6=100 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 1 assignment used, quality = 0.62: * H VAL 102 + HA VAL 102 OK 62 62 100 100 2.3-2.9 2.9=100 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 1 assignment used, quality = 0.89: * H VAL 84 + HB3 SER 83 OK 89 94 100 95 1.9-4.1 560=79, 4.6/665=48, 555/6.7=23, 901/7.6=16...(7) Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.74: * H VAL 84 + HB VAL 84 OK 74 74 100 100 2.5-4.0 3.9=100 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 2 assignments used, quality = 0.96: * HB3 CYS 53 + HB2 CYS 53 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 ASP 74 - HB2 CYS 53 far 0 99 0 - 7.2-17.0 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 1 assignment used, quality = 0.82: * HB2 CYS 56 + HB2 CYS 53 OK 82 94 88 100 2.0-5.7 2017=97, 1.8/2016=87, 4.0/2250=45, 4.4/477=35...(7) Violated in 4 structures by 0.16 A. Peak 2233 from c13no.peaks (1.83, 2.94, 31.51 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: HG3 ARG 71 + HB2 CYS 53 far 0 83 0 - 8.8-11.8 Violated in 20 structures by 5.24 A. Peak 2234 from c13no.peaks (0.94, 2.94, 31.51 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.96: * HG LEU 66 + HB2 CYS 53 OK 91 99 93 100 3.9-5.8 2.1/2235=85, 157/152=73, ~2239=67, 2643/3.0=65...(12) HB2 ARG 58 + HB2 CYS 53 OK 59 65 93 98 3.0-5.7 2023/2016=62, 4.0/2243=57, 2020/2017=54, 2238/1.8=30...(10) QD1 ILE 61 - HB2 CYS 53 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 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 1.8-4.9 2239/1.8=85, 158/152=63, 1899/3.0=63, 764/753=57...(12) Violated in 3 structures by 0.08 A. Peak 2236 from c13no.peaks (2.93, 2.77, 31.51 ppm; 3.30 A): 1 out of 4 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 poor 17 76 45 48 3.5-5.9 4.0/180=32, 1942/2246=16, 187/255=9 HD2 ARG 58 - HB3 CYS 53 far 0 90 0 - 6.5-8.2 HB2 TYR 59 - HB3 CYS 53 far 0 76 0 - 7.6-9.7 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 1 assignment used, quality = 0.00: HG3 ARG 71 + HB3 CYS 53 far 0 87 0 - 8.6-11.3 Violated in 20 structures by 4.79 A. Peak 2238 from c13no.peaks (0.94, 2.77, 31.51 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.96: * HG LEU 66 + HB3 CYS 53 OK 92 100 93 100 2.7-6.3 2.1/2239=87, 2643/3.0=62, ~2235=60, 139/136=58...(10) HB2 ARG 58 + HB3 CYS 53 OK 53 68 93 84 3.7-5.8 4.0/661=55, 2234/1.8=30, 2475/2246=24, ~1098=20 Violated in 1 structures by 0.00 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 1.9-4.2 2235/1.8=68, 1899/3.0=55, 182/180=50, 764/754=47...(11) Violated in 1 structures by 0.02 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 = 0.74: * HD2 HIS 69 + HB2 CYS 53 OK 74 79 95 98 2.2-5.4 2245/1.8=84, 1905/2235=51, 295/2248=42, 179=40...(6) Violated in 6 structures by 0.22 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 1.9-3.6 2246/1.8=79, 758/753=56, ~255=51, 1907/2235=48...(11) Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.28, 2.94, 31.51 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.72: * H ARG 58 + HB2 CYS 53 OK 72 72 100 100 2.0-5.1 2247/1.8=72, 757/753=65, 656/2017=51, 470/477=49...(10) Violated in 3 structures by 0.08 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 2.3-3.0 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 = 0.80: * HD2 HIS 69 + HB3 CYS 53 OK 80 83 98 99 2.2-4.4 180=83, 2241/1.8=72, 1905/2239=50, 295/136=44...(6) Violated in 2 structures by 0.18 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 1.9-3.6 2242/1.8=77, 2.2/255=67, 758/754=52, 1907/2239=51...(11) 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 2 assignments used, quality = 0.76: * H ARG 58 + HB3 CYS 53 OK 76 76 100 100 2.5-4.8 2243/1.8=87, 661=83, 757/4.0=69, 663/2246=44...(6) H LEU 50 - HB3 CYS 53 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.57, 2.94, 31.51 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: * QE PHE 70 + HB2 CYS 53 OK 97 97 100 100 2.4-5.1 136/1.8=97, 133/3.0=82, 141/2235=70, 295/2241=60...(7) H HIS 69 - HB2 CYS 53 far 14 93 15 - 5.6-8.1 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 2.4-4.4 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): 1 out of 2 assignments used, quality = 0.99: * QE PHE 70 + HB3 CYS 53 OK 99 99 100 100 2.0-4.2 136=90, 133/3.0=79, 2248/1.8=76, 141/2239=71...(8) H HIS 69 - HB3 CYS 53 poor 18 96 23 85 5.5-8.0 494/2239=59, 495/2245=58, 4.0/2236=11 Violated in 0 structures by 0.00 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 98 2.1-4.6 2250/1.8=93, 797/7.8=32, 7.7/661=31, 443/8.2=27 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 4 assignments used, quality = 0.89: H ILE 61 + HB2 ASN 65 OK 72 85 93 91 3.4-4.8 464=52, 2259/1.8=43, 994/2559=38, 459/1792=35...(6) * H ASN 65 + HB2 ASN 65 OK 63 63 100 100 2.2-3.6 3.9=100 H HIS 51 - HB2 ASN 65 far 0 85 0 - 7.6-10.3 H HIS 51 - HB3 ASN 38 far 0 62 0 - 8.8-19.9 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 4 assignments used, quality = 0.72: H ILE 61 + HB3 ASN 65 OK 55 56 100 98 2.6-4.0 464/1.8=56, 1576/1568=54, 994/2558=47, 4.6/1523=43...(7) * H ASN 65 + HB3 ASN 65 OK 39 39 100 100 2.2-2.9 3.9=100 H HIS 51 - HB3 ASN 65 far 0 55 0 - 7.0-8.7 H HIS 51 - HB2 ASN 38 far 0 78 0 - 8.8-19.9 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 9 assignments used, quality = 0.98: * H LYS 77 + HE3 LYS 76 OK 98 100 100 98 2.1-4.3 3.0/203=49, 1932/2262=49, 1923/3.9=43, 1926/3.9=39...(10) H LYS 77 - HE3 LYS 67 far 2 94 3 - 5.2-15.3 HE1 HIS 75 - HE3 LYS 67 far 2 89 3 - 3.1-14.3 H SER 63 - HE3 LYS 67 far 0 52 0 - 5.4-9.5 HE1 HIS 75 - HE3 LYS 76 far 0 96 0 - 5.6-11.0 H LYS 77 - HE3 LYS 80 far 0 70 0 - 6.5-8.9 HE1 HIS 75 - HE3 LYS 80 far 0 64 0 - 7.8-14.0 H SER 63 - HE3 LYS 80 far 0 35 0 - 8.1-24.7 H SER 63 - HE3 LYS 76 far 0 60 0 - 9.8-19.9 Violated in 4 structures by 0.00 A. Peak 2262 from c13no.peaks (2.97, 1.42, 25.34 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.62: HE3 LYS 76 + HG2 LYS 77 OK 62 100 100 62 2.2-4.2 2261/1932=38, 203/4.1=30, 2645/6.9=7, 609/7.8=5 HE3 LYS 67 - HG2 LYS 77 far 2 97 3 - 4.4-16.6 HE3 LYS 80 - HG2 LYS 77 far 0 87 0 - 6.1-9.5 HB2 HIS 75 - HG2 LYS 77 far 0 100 0 - 6.4-8.1 HD2 ARG 94 - HG2 LYS 77 far 0 100 0 - 8.9-39.6 Violated in 4 structures by 0.02 A. Peak 2263 from c13no.peaks (8.30, 1.91, 32.36 ppm; 3.15 A): 2 out of 14 assignments used, quality = 0.78: * H LYS 77 + HB3 LYS 77 OK 56 59 100 94 2.1-3.6 824=63, 830/3.0=35, 1932/3.0=31, 1557/4.2=19...(12) H LYS 77 + HB3 LYS 76 OK 49 97 58 88 2.8-4.2 4.5=35, 1302/3.7=33, 1923/3.0=25, 1926/3.0=21...(14) HE1 HIS 75 - HB3 LYS 67 far 0 69 0 - 4.1-11.8 H LYS 77 - HB2 LYS 80 far 0 97 0 - 4.2-6.1 H LYS 77 - HB3 LYS 73 far 0 87 0 - 4.5-6.5 HE1 HIS 75 - HB3 LYS 76 far 0 93 0 - 4.8-9.1 H LYS 77 - HB3 LYS 80 far 0 97 0 - 4.9-7.6 H SER 63 - HB3 LYS 67 far 0 38 0 - 6.2-8.6 HE1 HIS 75 - HB3 LYS 73 far 0 81 0 - 7.3-12.1 H LYS 77 - HB3 LYS 67 far 0 75 0 - 7.6-14.5 HE1 HIS 75 - HB2 LYS 80 far 0 92 0 - 8.8-12.1 HE1 HIS 75 - HB3 LYS 77 far 0 54 0 - 8.9-11.0 HE1 HIS 75 - HB3 LYS 80 far 0 92 0 - 9.6-13.4 H SER 63 - HB3 LYS 76 far 0 56 0 - 9.7-19.3 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 2 assignments used, quality = 0.99: * H LYS 77 + HA LYS 77 OK 99 99 100 100 2.8-2.8 3.0=100 HE1 HIS 75 - HA LYS 77 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (1.91, 4.03, 59.35 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 77 + HA LYS 77 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LYS 80 + HA LYS 77 OK 41 98 100 42 2.1-3.6 639=24, 4.0/547=17, 1.8/639=5, 3.8/2691=4 HB3 LYS 80 - HA LYS 77 poor 12 98 33 38 2.5-5.2 4.0/547=17, 1.8/639=17, 639=7, 3.8/2691=4 HB3 LYS 76 - HA LYS 77 far 0 97 0 - 3.9-5.7 HB3 LYS 73 - HA LYS 77 far 0 99 0 - 5.5-8.1 HB2 ARG 78 - HA LYS 77 far 0 87 0 - 5.7-6.0 HB3 HIS 75 - HA LYS 77 far 0 83 0 - 7.3-8.5 HB3 GLU 85 - HA LYS 77 far 0 99 0 - 7.6-16.2 HB3 LYS 67 - HA LYS 77 far 0 93 0 - 8.7-17.2 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 1 assignment used, quality = 0.94: * H ASP 62 + HB3 PHE 60 OK 94 94 100 100 2.4-3.8 879=78, 881/1.8=68, 459/458=55, 887/3.0=49...(14) 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 3 assignments used, quality = 1.00: * H ILE 61 + HB3 PHE 60 OK 100 100 100 100 2.1-3.8 458=93, 461/1.8=78, 994/2.5=67, 459/2270=49...(14) H ASN 65 + HB3 PHE 60 OK 37 71 80 66 4.1-5.8 422/2270=38, 3.9/1699=33, 7.5/1878=18 H HIS 51 + HB3 PHE 60 OK 22 99 28 80 4.1-6.5 439/1.8=68, 1522/3.9=21, 4.0/1699=19, 2155/6.2=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 1 assignment used, quality = 1.00: * QD PHE 60 + HB2 PHE 60 OK 100 100 100 100 2.3-2.7 2.5=100 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 3 assignments used, quality = 0.83: * H LEU 66 + HB2 PHE 60 OK 83 89 100 93 3.4-4.3 719/1895=64, 1649/2281=55, 3.0/2177=40, 713/2704=30 H LEU 50 - HB2 PHE 60 far 8 60 13 - 5.5-8.6 H ARG 58 - HB2 PHE 60 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (7.40, 2.56, 43.16 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.95: * H ASP 62 + HB2 PHE 60 OK 95 95 100 100 2.5-3.3 2270/1.8=97, 881=84, 459/461=76, 887/3.0=68...(12) 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 2 assignments used, quality = 0.99: * H ILE 61 + HB2 PHE 60 OK 97 97 100 100 2.1-3.5 4.6=94, 458/1.8=80, 994/2.5=65, 4.6/881=48...(12) H HIS 51 + HB2 PHE 60 OK 54 90 70 85 4.0-6.6 439=79, 1522/3.9=20, 2272/1.8=11 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 1 assignment used, quality = 1.00: * QD1 LEU 66 + HB2 PHE 60 OK 100 100 100 100 1.9-4.9 113/2.5=99, 2.1/1895=88, 1878/1.8=84, 158/4.4=70...(13) 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 4 assignments used, quality = 0.99: * HG3 LYS 73 + HA LYS 73 OK 97 99 100 98 2.6-3.6 2.9/1440=67, 4.2=62, 3.0/1453=45, 408/3.0=36...(7) HG3 LYS 76 + HA LYS 73 OK 59 92 100 64 2.0-4.4 1922/1537=30, 3.0/2682=24, 528/6.9=10, 828/825=8...(7) HD3 LYS 76 + HA LYS 73 OK 35 75 95 49 2.4-4.9 1.8/2682=29, 6.1/1537=18, 6.3/825=5, 528/6.9=3 HG2 ARG 71 - HA LYS 73 far 0 73 0 - 7.6-10.0 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 1 assignment used, quality = 0.99: * H LYS 73 + HA LYS 73 OK 99 99 100 100 2.7-2.9 3.0=100 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 1 assignment used, quality = 0.77: * QD TYR 59 + HB2 TYR 59 OK 77 77 100 100 2.3-2.4 2.5=100 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 3 assignments used, quality = 0.79: * H TYR 59 + HB2 TYR 59 OK 79 79 100 100 3.3-3.7 4.0=87, 812/1.8=82, 100/2.5=64, 811/6.1=25...(13) HE1 HIS 69 - HB2 TYR 59 far 0 72 0 - 9.6-13.8 H SER 63 - HB2 TYR 59 far 0 78 0 - 9.7-11.2 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 3 assignments used, quality = 0.84: * QD TYR 59 + HB3 TYR 59 OK 84 84 100 100 2.3-2.7 2.5=100 QD PHE 60 - HB3 TYR 59 far 0 57 0 - 5.0-6.1 QD TYR 59 - HB3 ASP 44 far 0 66 0 - 6.6-9.4 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 3 assignments used, quality = 0.90: H TYR 59 + HB3 TYR 59 OK 90 91 100 99 2.3-2.5 812=82, 2291/1.8=59, 100/2.5=52, 814/1773=22...(14) HE1 HIS 69 - HB3 TYR 59 far 0 96 0 - 9.1-13.5 H TYR 59 - HB3 ASP 44 far 0 73 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (6.71, 2.94, 41.22 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.66: * QE TYR 59 + HB2 TYR 59 OK 66 66 100 100 4.4-4.4 4.4=100 QE PHE 60 - HB2 TYR 59 far 0 61 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (6.71, 2.58, 41.22 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.84: * QE TYR 59 + HB3 TYR 59 OK 84 84 100 100 4.4-4.5 4.4=100 QE TYR 59 - HB3 ASP 44 far 2 66 3 - 5.9-9.7 QE PHE 60 - HB3 TYR 59 far 0 78 0 - 6.1-7.1 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 1 assignment used, quality = 0.00: HA ASP 44 + QB ALA 39 far 0 88 0 - 8.1-13.4 Violated in 20 structures by 7.20 A. Peak 2302 from c13no.peaks (3.18, 1.41, 19.55 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 78 + QB ALA 55 far 1 21 3 - 5.3-14.9 HD3 ARG 58 + QB ALA 55 far 0 40 0 - 9.3-10.4 HD3 PRO 46 + QB ALA 39 far 0 61 0 - 9.9-15.0 Violated in 20 structures by 3.91 A. Peak 2303 from c13no.peaks (8.30, 1.42, 19.55 ppm; 3.44 A): 0 out of 3 assignments used, quality = 0.00: * HE1 HIS 75 + QB ALA 55 poor 19 58 33 - 2.9-9.8 H ASP 44 + QB ALA 39 far 0 99 0 - 6.4-11.4 H LYS 77 + QB ALA 55 far 0 61 0 - 6.9-12.7 Violated in 15 structures by 1.81 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 2 35 5 - 5.4-15.0 Violated in 20 structures by 5.63 A. Peak 2305 from c13no.peaks (7.93, 4.14, 68.54 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.52: * H THR 64 + HB THR 64 OK 52 55 100 94 2.4-2.8 4.0=74, 415/414=43, 242/2.1=36, 7.6/1045=11...(9) H PHE 70 - HB THR 64 far 0 68 0 - 9.5-10.3 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 3 assignments used, quality = 0.99: * H LYS 73 + HB3 LYS 73 OK 99 99 100 100 2.6-3.6 3.7=100 H LYS 73 - HB3 LYS 76 far 2 94 3 - 4.5-7.5 H LYS 73 - HB2 LYS 80 far 0 84 0 - 9.2-12.3 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 4 assignments used, quality = 0.99: * H ASP 74 + HB3 LYS 73 OK 99 99 100 99 2.7-4.0 302=82, 3.6/1440=63, 1521/3.7=43, 310/2.9=37...(10) H ASP 74 - HB3 LYS 76 far 0 94 0 - 5.2-7.3 H ASP 74 - HB2 LYS 80 far 0 84 0 - 8.5-10.5 H ASP 74 - HB3 LYS 80 far 0 84 0 - 9.1-12.2 Violated in 9 structures by 0.06 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 2.4-3.6 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 2 assignments used, quality = 0.99: * HB2 LYS 73 + HA LYS 73 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 ARG 78 - HA LYS 73 far 0 94 0 - 9.6-10.8 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 4 assignments used, quality = 0.95: * H ARG 78 + HA LYS 77 OK 95 95 100 100 3.5-3.5 3.6=100 HE21 GLN 81 - HA LYS 77 far 5 99 5 - 4.4-9.7 H HIS 75 - HA LYS 77 far 0 74 0 - 6.3-7.0 QE PHE 70 - HA LYS 77 far 0 79 0 - 7.7-13.1 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 = 0.94: H LYS 76 + HA LYS 77 OK 94 99 98 97 4.9-5.2 827/3.0=75, 6.5=30, 614/3.6=29, 612/6.8=25...(11) 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 2 assignments used, quality = 0.94: * QB ALA 39 + HA ALA 39 OK 94 94 100 100 2.1-2.1 2.1=100 HB3 ARG 52 - HA ALA 39 far 0 100 0 - 9.7-20.9 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 2 assignments used, quality = 0.81: * H GLU 40 + HA ALA 39 OK 81 87 100 93 2.1-3.5 3.6=59, 1562/2.1=50, 276/3.0=34, ~280=18...(8) H GLU 85 - HA ALA 239 far 0 100 0 - 9.2-89.7 Violated in 18 structures by 0.28 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 SER 83 - HA ALA 239 far 0 93 0 - 9.5-93.0 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 3 assignments used, quality = 0.65: * H ALA 39 + HA ALA 39 OK 65 65 100 100 2.3-2.9 3.0=100 H THR 64 - HA ALA 39 far 0 92 0 - 7.0-26.0 H GLY 49 - HA ALA 39 far 0 87 0 - 7.8-15.3 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 239 far 0 72 0 - 8.3-58.5 H VAL 84 + QB ALA 55 far 0 42 0 - 9.7-20.1 Violated in 20 structures by 12.10 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): 2 out of 3 assignments used, quality = 0.80: * HB2 ASP 36 + QB ALA 39 OK 65 78 90 92 1.9-4.9 1753=60, 1.8/1754=56, 112/122=38, 37/2.9=20 HB3 ASN 38 + QB ALA 39 OK 44 74 73 81 3.2-5.6 338/1530=33, 37/2.9=33, 5.8=28, ~2496=22...(6) HB3 CYS 53 - QB ALA 55 poor 10 38 28 - 3.4-5.4 Violated in 2 structures by 0.02 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 2 assignments used, quality = 1.00: * HA GLU 85 + HB3 GLU 85 OK 100 100 100 100 2.3-2.9 3.0=100 HA TYR 87 - HB3 GLU 85 poor 7 98 25 29 3.7-8.8 8.1=14, 76/8.7=12, ~252=6 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 2 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 far 7 98 8 - 4.4-8.3 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 7 assignments used, quality = 0.87: * H LEU 79 + HB2 ARG 78 OK 87 87 100 100 2.3-2.9 4.6=98, 582/3.0=68, 1558/3.9=60, 1661/7.0=27...(9) H LEU 82 - HB2 ARG 78 far 0 67 0 - 5.6-7.2 H SER 83 - HB3 GLU 85 far 0 96 0 - 5.8-10.1 H LEU 82 - HB3 GLU 85 far 0 62 0 - 6.5-12.2 H SER 83 - HB2 ARG 78 far 0 99 0 - 7.1-9.2 H SER 72 - HB2 ARG 78 far 0 69 0 - 7.3-11.5 H LEU 79 - HB3 GLU 85 far 0 82 0 - 9.6-15.3 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 2 assignments used, quality = 0.00: HE21 GLN 81 + HB2 GLU 85 far 0 99 0 - 5.1-14.4 H ARG 78 + HB2 GLU 85 far 0 96 0 - 8.4-17.0 Reference assignment not found: H ARG 78 - HB3 ARG 78 Violated in 20 structures by 4.64 A. Peak 2337 from c13no.peaks (7.85, 2.02, 29.57 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H SER 83 + HB2 GLU 85 far 2 100 3 - 5.0-10.2 H LEU 82 + HB2 GLU 85 far 2 67 3 - 5.5-12.3 H LEU 79 + HB2 GLU 85 far 0 88 0 - 8.1-15.3 H ALA 39 + HB2 GLU 285 far 0 97 0 - 9.5-89.5 Reference assignment not found: H LEU 79 - HB3 ARG 78 Violated in 20 structures by 2.82 A. Peak 2338 from c13no.peaks (7.61, 1.71, 29.28 ppm; 4.73 A): 1 out of 7 assignments used, quality = 0.97: * H LYS 80 + HD3 LYS 80 OK 97 97 100 100 2.3-4.7 543/1.8=86, 3.0/729=81, 5.9=51, 2206/3.0=40...(15) H LYS 76 - HD3 LYS 80 far 9 59 15 - 4.8-9.5 H LYS 76 - HD3 LYS 67 poor 8 42 20 - 4.3-10.9 H HIS 69 - HD3 LYS 67 far 5 51 10 - 5.4-7.4 H LYS 80 - HD3 LYS 77 far 3 53 5 - 5.5-7.9 H LYS 76 - HD3 LYS 77 far 1 28 3 - 5.5-7.5 H LYS 80 - HD3 LYS 67 far 0 76 0 - 6.5-16.2 Violated in 2 structures by 0.00 A. Peak 2339 from c13no.peaks (1.46, 4.24, 57.41 ppm; 3.55 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 96 - HA ARG 94 far 10 59 18 - 3.9-7.4 ! QB ALA 92 - HA GLN 89 poor 9 93 28 34 3.2-8.0 5.7/2421=20, 7.8/2504=10, 8.6/2340=9 QB ALA 92 - HA ARG 94 far 2 71 3 - 4.4-6.1 QB ALA 96 - HA GLN 89 far 0 81 0 - 4.7-18.1 HG3 LYS 67 - HA ARG 94 far 0 59 0 - 7.7-47.9 HG3 LYS 80 - HA ARG 94 far 0 59 0 - 10.0-32.9 Violated in 13 structures by 0.72 A. Peak 2340 from c13no.peaks (8.50, 4.24, 57.41 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.62: H GLU 90 + HA GLN 89 OK 62 64 100 97 2.4-2.6 3.6=88, 4.0/2504=42, 4.6/2421=28, 1859/3.0=25...(6) H GLU 90 - HA ARG 94 far 1 45 3 - 4.1-14.3 Violated in 1 structures by 0.00 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 = 0.55: * H ARG 58 + HB3 CYS 56 OK 55 56 98 100 2.3-4.5 656/1.8=83, 470/4.4=76, 4.0/2023=70, 2243/2016=67...(10) 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 1 assignment used, quality = 0.42: * HA LEU 82 + HB3 LEU 82 OK 42 42 100 100 2.2-3.0 3.0=100 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 3 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 far 6 36 18 - 2.1-16.8 HG3 GLU 85 - HB3 PRO 237 far 0 74 0 - 5.3-87.1 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 3 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 34 58 60 98 2.2-16.7 ~763=54, ~630=49, ~653=47, ~404=41...(9) 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 1 assignment used, quality = 0.62: * H ASN 38 + HA PRO 37 OK 62 70 100 89 3.3-3.5 337=59, 342/2.3=32, 2354/2.3=30, 340/3.6=13...(9) Violated in 20 structures by 0.68 A. Peak 2349 from c13no.peaks (8.21, 2.01, 30.54 ppm; 3.37 A): 4 out of 9 assignments used, quality = 0.89: 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...(9) H GLU 91 + HB3 GLU 90 OK 33 48 100 67 3.3-3.4 939=42, 207/202=40, 939/6.7=6 H ALA 92 + HB3 GLU 91 OK 31 36 100 87 1.9-3.4 51=68, 50/3.0=43, 4.6/939=16, 49/6.0=14 H GLU 91 + HB3 GLU 91 OK 29 33 100 87 2.6-4.1 3.8=69, 3.0/2523=30, 4.6/51=28, 207/7.1=9 H GLU 93 - HB3 GLU 91 far 4 50 8 - 2.1-6.7 H ALA 92 - HB3 GLU 90 far 0 52 0 - 4.3-7.5 H GLU 85 - HB3 GLU 90 far 0 72 0 - 5.6-16.0 H GLU 93 - HB3 GLU 90 far 0 71 0 - 6.1-10.2 H GLU 40 - HB3 GLU 90 far 0 72 0 - 9.8-55.1 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 6 assignments used, quality = 0.79: H GLU 40 + HB2 GLU 40 OK 79 79 100 100 2.3-3.5 1533=98, 277/1.8=69, 1529/3.0=46, 271/3.0=38...(9) H GLU 93 - HB3 ARG 94 poor 17 50 35 - 3.6-6.0 H GLU 91 - HB3 ARG 94 far 2 33 5 - 3.9-11.6 H ALA 92 - HB3 ARG 94 far 0 36 0 - 4.5-9.2 H TYR 101 - HB3 ARG 294 far 0 56 0 - 7.2-80.5 H GLU 85 - HB3 ARG 94 far 0 51 0 - 9.3-27.8 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (4.27, 2.01, 30.54 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.56: * HA GLU 40 + HB3 GLU 40 OK 56 56 100 100 2.3-3.0 3.0=100 HA LEU 82 - HB3 GLU 90 far 0 67 0 - 6.1-22.1 HA GLU 40 - HB3 GLU 90 far 0 60 0 - 7.3-54.4 HA PRO 43 - HB3 GLU 40 far 0 71 0 - 7.3-11.4 HA LEU 82 - HB3 GLU 91 far 0 47 0 - 9.1-26.3 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 2 assignments used, quality = 0.00: H ASP 74 + HB3 GLU 91 far 0 48 0 - 8.6-36.6 H ASN 38 + HB3 GLU 91 far 0 48 0 - 10.0-60.9 Violated in 20 structures by 21.02 A. Peak 2353 from c13no.peaks (8.50, 1.98, 30.54 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H ASN 38 + HB3 GLU 40 far 0 70 0 - 5.6-9.4 H PHE 60 + HB3 GLU 40 far 0 62 0 - 9.5-16.3 Violated in 20 structures by 4.41 A. Peak 2354 from c13no.peaks (8.50, 2.32, 32.37 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.71: * H ASN 38 + HB2 PRO 37 OK 71 71 100 100 3.1-4.5 4.1=95, 2348/2.3=92, 342/1.8=78, 340/3.0=32...(9) H ASN 38 - HB2 PRO 43 far 3 53 5 - 4.7-15.9 Violated in 13 structures by 0.25 A. Peak 2355 from c13no.peaks (8.50, 1.99, 32.36 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.74: H ASN 38 + HB3 PRO 37 OK 74 74 100 100 1.9-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (4.43, 2.32, 32.37 ppm; 2.56 A): 1 out of 6 assignments used, quality = 0.72: * HA PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-2.3 2.3=100 HA PRO 37 - HB2 PRO 43 far 8 53 15 - 2.9-14.5 HA PHE 41 - HB2 PRO 37 far 0 51 0 - 4.2-13.7 HA PHE 41 - HB2 PRO 43 far 0 37 0 - 6.4-9.3 HA SER 83 - HB2 PRO 237 far 0 40 0 - 7.0-85.7 HA PRO 86 - HB2 PRO 237 far 0 36 0 - 10.0-80.2 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.96: * HA3 GLY 49 + HB3 LEU 45 OK 95 95 100 100 2.1-5.0 1.8/2096=89, 2097=89, 1998/3.1=76, 3.0/865=71...(11) HA3 GLY 49 + HB2 LEU 50 OK 24 40 63 95 4.9-6.4 5.6=69, ~1686=41, ~872=41, 6.7/431=35...(6) Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (8.34, 1.52, 26.65 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: * H TYR 59 + HG2 ARG 58 OK 98 98 100 100 1.9-3.9 817=95, 1920/1.8=85, 811/3.8=74, 816/3.0=72...(11) HE1 HIS 69 - HG2 ARG 58 far 5 99 5 - 4.6-9.3 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 2 assignments used, quality = 0.70: * HA ARG 58 + HG2 ARG 58 OK 70 70 100 100 2.2-3.1 3.8=100 HA LEU 45 - HG2 ARG 58 far 0 100 0 - 8.2-12.5 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 2 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 58 far 0 62 0 - 6.0-10.3 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 5 assignments used, quality = 0.99: * HD2 ARG 58 + HG2 ARG 58 OK 99 99 100 100 2.3-2.6 3.0=100 HB2 TYR 59 - HG2 ARG 58 far 0 100 0 - 5.2-7.6 HB2 CYS 53 - HG2 ARG 58 far 0 67 0 - 5.3-8.0 HB3 HIS 69 - HG2 ARG 58 far 0 100 0 - 7.7-10.0 HD2 ARG 52 - HG2 ARG 58 far 0 92 0 - 8.7-10.6 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 2 assignments used, quality = 0.71: * HA ARG 58 + HG3 ARG 58 OK 71 71 100 100 3.5-3.6 3.8=100 HA LEU 45 - HG3 ARG 58 far 0 100 0 - 9.4-13.2 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 2 assignments used, quality = 0.98: * HD3 ARG 58 + HG3 ARG 58 OK 98 98 100 100 2.3-2.6 3.0=100 HD3 PRO 46 - HG3 ARG 58 far 0 63 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (2.95, 1.36, 26.70 ppm; 4.13 A): 1 out of 11 assignments used, quality = 1.00: * HD2 ARG 58 + HG3 ARG 58 OK 100 100 100 100 2.8-3.0 3.0=100 HE3 LYS 67 - HG LEU 79 far 5 67 8 - 3.9-17.2 HB2 CYS 53 - HG3 ARG 58 far 2 68 3 - 5.0-7.6 HB2 HIS 75 - HG LEU 79 far 0 91 0 - 5.2-7.2 HE3 LYS 76 - HG LEU 79 far 0 93 0 - 6.1-7.8 HB3 HIS 69 - HG3 ARG 58 far 0 100 0 - 6.3-9.0 HG SER 63 - HG LEU 79 far 0 91 0 - 6.6-18.3 HB2 TYR 59 - HG3 ARG 58 far 0 100 0 - 6.9-7.7 HB2 CYS 53 - HG LEU 79 far 0 67 0 - 9.0-16.2 HD2 ARG 52 - HG3 ARG 58 far 0 93 0 - 9.7-11.2 HB3 HIS 69 - HG LEU 79 far 0 100 0 - 9.7-14.9 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 4 assignments used, quality = 1.00: HB3 ARG 58 + HG2 ARG 58 OK 99 99 100 100 2.4-3.0 3.0=100 * HG3 ARG 58 + HG2 ARG 58 OK 77 77 100 100 1.8-1.8 1.8=100 HG LEU 45 - HG2 ARG 58 far 0 67 0 - 9.4-14.8 HG13 ILE 61 - HG2 ARG 58 far 0 95 0 - 9.7-13.4 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 1 assignment used, quality = 0.92: * H TYR 101 + HB2 TYR 101 OK 92 92 100 100 2.5-3.6 82=97, 80/1.8=79, 86/4.4=35, 81/5.8=26 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 1 assignment used, quality = 0.76: H ARG 71 + HB3 ARG 71 OK 76 76 100 100 2.3-4.1 3.8=100 Violated in 1 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 7 assignments used, quality = 0.60: * H ARG 58 + HD2 ARG 58 OK 60 61 100 99 4.6-5.0 657/3.0=66, 3.0/1395=54, 4.7/2151=49, 6.0=49...(11) H LEU 50 - HD2 ARG 52 poor 4 89 25 20 3.8-8.0 429/8.2=19 QE PHE 41 - HD2 ARG 52 far 2 76 3 - 5.2-13.1 H ARG 58 - HD2 ARG 52 far 0 72 0 - 5.7-8.4 HZ PHE 41 - HD2 ARG 52 far 0 82 0 - 7.1-15.5 H LEU 50 - HD2 ARG 58 far 0 77 0 - 9.4-11.5 QE PHE 41 - HD2 ARG 58 far 0 64 0 - 9.4-16.2 Violated in 3 structures by 0.02 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 3.4-5.0 2.1/1647=92, 3.1/1965=83, 3.1/1966=74, 2.1/2708=67...(12) Violated in 3 structures by 0.02 A. Peak 2384 from c13no.peaks (3.05, 0.81, 23.15 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.54: * HB3 PHE 41 + QD2 LEU 50 OK 54 99 55 99 2.2-8.5 1611=66, 2.4/2507=58, 1610/2.1=55, ~125=46...(7) HB3 TYR 87 - QD2 LEU 50 far 2 99 3 - 4.8-31.2 Violated in 13 structures by 1.01 A. Peak 2385 from c13no.peaks (4.14, 0.81, 23.15 ppm; 2.93 A): 1 out of 5 assignments used, quality = 0.91: * HA LEU 50 + QD2 LEU 50 OK 91 95 100 96 2.1-3.5 319=74, 1266/2.1=45, 3.0/596=27, 428/437=22...(9) HB THR 64 - QD2 LEU 50 far 0 95 0 - 8.2-12.4 HA LEU 54 - QD2 LEU 50 far 0 96 0 - 9.5-12.8 HA GLU 91 - QD2 LEU 50 far 0 99 0 - 9.8-40.2 HA LYS 80 - QD2 LEU 50 far 0 90 0 - 9.9-23.5 Violated in 13 structures by 0.09 A. Peak 2386 from c13no.peaks (8.14, 0.80, 23.15 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.30: H ASP 42 + QD2 LEU 50 OK 30 79 40 94 3.6-9.3 507=54, 1578/2.1=50, 4.3/2384=49, 4.6/2507=41 H GLY 48 - QD2 LEU 50 far 4 79 5 - 2.4-8.1 H TYR 87 - QD2 LEU 50 far 0 99 0 - 5.8-29.6 H GLY 97 - QD2 LEU 250 far 0 69 0 - 7.8-36.5 H MET 98 - QD2 LEU 250 far 0 90 0 - 9.1-33.5 Violated in 17 structures by 1.39 A. Peak 2387 from c13no.peaks (7.53, 1.88, 30.86 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.87: * H HIS 75 + HB3 HIS 75 OK 87 87 100 100 2.1-3.1 4.0=100 H HIS 75 - HB3 ARG 71 far 10 81 13 - 2.6-8.4 H ARG 78 - HB3 HIS 75 far 0 92 0 - 5.3-6.3 H ARG 78 - HB3 ARG 71 far 0 86 0 - 6.8-13.5 H LEU 45 - HB2 GLU 40 far 0 53 0 - 9.8-12.8 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 3 assignments used, quality = 0.88: * H LYS 76 + HB3 HIS 75 OK 88 88 100 100 2.4-4.1 4.7=83, 2028/1.8=81, 1280/519=69, 615/4.0=42...(11) HE21 GLN 89 - HB3 ARG 94 far 5 32 15 - 2.9-19.0 H LYS 76 - HB3 ARG 71 far 0 82 0 - 5.4-9.9 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 14 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 4 80 5 - 4.3-10.3 HA GLU 91 - HB3 ARG 94 far 2 38 5 - 4.0-11.3 HB THR 68 - HB3 ARG 71 far 0 80 0 - 5.8-9.4 HB THR 68 - HB3 HIS 75 far 0 86 0 - 6.2-12.2 HA ASP 62 - HB2 GLU 40 far 0 47 0 - 6.5-18.5 HA ARG 78 - HB3 HIS 75 far 0 92 0 - 7.3-9.0 HA ALA 55 - HB3 HIS 75 far 0 81 0 - 7.6-13.4 HA ARG 78 - HB3 ARG 71 far 0 86 0 - 8.7-16.2 HB THR 64 - HB3 ARG 94 far 0 48 0 - 8.9-52.9 HA ASP 62 - HB3 ARG 94 far 0 28 0 - 9.3-51.9 HA LYS 80 - HB3 ARG 71 far 0 84 0 - 9.4-19.1 HB THR 64 - HB3 HIS 75 far 0 86 0 - 9.4-16.5 HA LEU 54 - HB3 HIS 75 far 0 85 0 - 9.9-13.9 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 5 assignments used, quality = 0.88: HD2 HIS 75 + HB3 HIS 75 OK 88 88 100 100 2.7-3.9 4.0=100 QD TYR 87 - HB3 ARG 94 far 1 50 3 - 5.6-19.7 HD2 HIS 75 - HB3 ARG 71 far 0 82 0 - 5.9-8.9 QD TYR 87 - HB2 GLU 40 far 0 78 0 - 9.1-39.1 HD22 ASN 65 - HB2 GLU 40 far 0 57 0 - 9.6-22.9 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 3 assignments used, quality = 0.97: * H CYS 53 + HB2 CYS 53 OK 97 97 100 100 2.1-3.6 4.0=100 H ARG 52 - HB2 CYS 53 far 0 68 0 - 5.6-7.0 HD21 ASN 65 - HB2 CYS 53 far 0 90 0 - 9.8-13.6 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 3 assignments used, quality = 0.99: * H CYS 53 + HB3 CYS 53 OK 99 99 100 100 2.3-3.7 4.0=100 H ARG 52 - HB3 CYS 53 far 0 71 0 - 5.6-7.3 HD21 ASN 65 - HB3 CYS 53 far 0 93 0 - 9.1-13.6 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 7 33 23 - 2.6-7.2 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 2 assignments used, quality = 0.00: HD3 PRO 43 + QB ALA 39 far 5 65 8 - 4.7-9.4 HA3 GLY 49 + QB ALA 39 far 0 87 0 - 6.0-12.3 Violated in 20 structures by 2.19 A. Peak 2401 from c13no.peaks (3.86, 1.41, 19.55 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.32: HD2 PRO 37 + QB ALA 39 OK 32 89 45 81 3.3-5.7 4.8/1753=37, 4.8/122=35, 4.8/1754=34, 5.6/1530=28 HD3 PRO 37 - QB ALA 39 far 9 89 10 - 4.5-6.8 HA LEU 79 - QB ALA 55 far 1 38 3 - 5.0-15.6 HD2 PRO 43 - QB ALA 39 far 0 71 0 - 6.1-10.2 HA THR 64 - QB ALA 39 far 0 86 0 - 9.4-23.1 Violated in 15 structures by 0.72 A. Peak 2402 from c13no.peaks (4.31, 1.41, 19.55 ppm; 2.81 A): 1 out of 4 assignments used, quality = 0.87: HA ALA 39 + QB ALA 39 OK 87 87 100 100 2.1-2.1 2.1=100 HA GLU 40 - QB ALA 39 far 0 75 0 - 3.8-4.2 HA LEU 82 - QB ALA 55 far 0 30 0 - 8.6-20.5 HA ALA 96 - QB ALA 239 far 0 88 0 - 9.7-34.2 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 19 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 2.0-4.1 3.9=94, 3.0/684=18, 6.3/57=17, 1.8/455=11 HB2 HIS 75 - HB3 ARG 71 far 6 83 8 - 3.8-8.1 HE3 LYS 76 - HB3 HIS 75 far 2 88 3 - 4.5-9.1 HG SER 63 - HB3 ARG 94 far 1 50 3 - 3.1-48.8 HE3 LYS 67 - HB3 ARG 94 far 0 53 0 - 5.0-45.9 HE3 LYS 80 - HB3 ARG 71 far 0 81 0 - 6.2-18.9 HE3 LYS 67 - HB3 HIS 75 far 0 92 0 - 6.3-13.2 HE3 LYS 76 - HB3 ARG 94 far 0 50 0 - 6.4-39.0 HB3 HIS 69 - HB3 ARG 71 far 0 63 0 - 6.5-8.5 HB3 HIS 69 - HB3 HIS 75 far 0 69 0 - 6.7-9.9 HE3 LYS 67 - HB3 ARG 71 far 0 86 0 - 6.8-12.8 HE3 LYS 76 - HB3 ARG 71 far 0 82 0 - 7.1-12.2 HG SER 63 - HB3 HIS 75 far 0 89 0 - 7.6-15.4 HE3 LYS 80 - HB3 HIS 75 far 0 87 0 - 8.2-13.5 HB2 TYR 59 - HB2 GLU 40 far 0 59 0 - 8.9-16.6 HD2 ARG 52 - HB2 GLU 40 far 0 77 0 - 9.0-18.0 HE3 LYS 80 - HB3 ARG 94 far 0 49 0 - 9.3-32.9 HD3 ARG 52 - HB2 GLU 40 far 0 49 0 - 9.3-16.7 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 2 assignments used, quality = 0.94: * HD2 HIS 75 + HG2 LYS 76 OK 94 94 100 100 3.0-4.6 217=95, 260/1.8=77, 1964/170=59, 615/612=46...(8) QD TYR 87 - HG2 LYS 76 far 0 94 0 - 7.0-21.6 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 1 assignment used, quality = 0.92: * HD2 HIS 75 + HB2 HIS 75 OK 92 92 100 100 2.7-3.6 4.0=100 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 1 assignment used, quality = 0.97: * H GLY 47 + HA3 GLY 47 OK 97 97 100 100 2.3-2.9 3.0=100 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 - 9.8-16.0 Violated in 20 structures by 8.03 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 2 assignments used, quality = 0.97: * HA2 GLY 47 + HA3 GLY 47 OK 97 97 100 100 1.8-1.8 1.8=100 HA ASP 62 - HA3 GLY 47 far 0 99 0 - 4.8-11.5 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 2 assignments used, quality = 0.67: * HA ILE 61 + HA3 GLY 47 OK 67 82 88 94 2.0-7.5 2555/1.8=72, 707/3.0=35, ~2636=31, ~2633=31 HA2 GLY 49 - HA3 GLY 47 far 0 84 0 - 5.2-8.1 Violated in 7 structures by 1.41 A. Peak 2414 from c13no.peaks (4.15, 2.95, 27.30 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.77: HB THR 68 + HB3 HIS 69 OK 77 77 100 100 4.4-5.0 486/482=73, 2172/856=63, ~51=62, 3.0/1892=58...(9) HA LEU 54 - HB3 HIS 69 far 0 79 0 - 8.3-11.0 HA ALA 55 - HB3 HIS 69 far 0 83 0 - 8.3-11.1 HB THR 64 - HB3 HIS 69 far 0 77 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (7.54, 4.11, 59.95 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.94: H HIS 75 + HA HIS 75 OK 75 75 100 100 2.7-2.8 2.9=100 * H ARG 78 + HA HIS 75 OK 75 96 100 78 3.5-4.3 768=42, 767/2570=34, 614/3.6=19, 3.9/2572=12...(7) QE PHE 70 - HA HIS 75 far 0 80 0 - 5.1-8.4 HE21 GLN 81 - HA HIS 75 far 0 99 0 - 9.4-13.3 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 2 assignments used, quality = 0.93: * H LYS 80 + HA LYS 77 OK 85 96 100 88 3.4-3.9 547=64, 577/6.8=24, 4.0/2266=18, 541/5.4=16...(10) H LYS 76 + HA LYS 77 OK 53 58 100 90 4.9-5.2 827/3.0=46, 6.5=31, 3.7/2577=20, 614/3.6=18...(12) 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 2 assignments used, quality = 0.86: H ALA 57 + HA LEU 54 OK 65 79 93 89 2.7-3.7 2.9/2653=46, 2.9/2654=44, 801/3.6=33, 476/3.9=27...(6) * H GLN 81 + HA GLN 81 OK 61 61 100 100 2.8-2.8 2.9=100 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 1 assignment used, quality = 0.00: H GLU 90 + HA GLU 93 far 1 38 3 - 4.5-10.9 Violated in 20 structures by 3.85 A. Peak 2420 from c13no.peaks (8.55, 4.46, 58.38 ppm; 3.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 2421 from c13no.peaks (8.17, 4.22, 57.41 ppm; 3.08 A): 1 out of 8 assignments used, quality = 0.40: H GLU 91 + HA GLN 89 OK 40 81 98 50 3.6-3.8 4.5/2504=23, 4.6/2340=20, 6.9=9, 939/8.8=4...(6) H ALA 92 - HA GLN 89 far 12 78 15 - 3.9-8.2 H SER 88 - HA GLN 89 far 0 90 0 - 4.2-5.6 H GLY 97 - HA ARG 94 far 0 85 0 - 4.8-9.2 H GLU 91 - HA ARG 94 far 0 82 0 - 5.1-12.2 H ALA 92 - HA ARG 94 far 0 79 0 - 6.1-8.8 H GLY 97 - HA GLN 89 far 0 84 0 - 6.6-22.7 H SER 88 - HA ARG 94 far 0 91 0 - 8.4-20.8 Violated in 20 structures by 0.66 A. Peak 2422 from c13no.peaks (7.97, 4.22, 57.41 ppm; 3.06 A): 0 out of 1 assignment used, quality = 0.00: H LYS 67 + HA ARG 94 far 0 85 0 - 7.9-51.0 Violated in 20 structures by 32.25 A. Peak 2424 from c13no.peaks (7.77, 4.15, 58.05 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.40: H VAL 84 + HA GLN 81 OK 40 90 68 66 3.4-8.2 4.6/670=23, 1498=19, 561/7.6=17, 1498/5.3=14...(6) H VAL 84 - HA GLU 91 far 0 84 0 - 9.8-21.8 Violated in 4 structures by 0.61 A. Peak 2425 from c13no.peaks (8.34, 4.15, 58.05 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: H TYR 59 + HA LEU 54 far 0 83 0 - 7.6-9.7 HE1 HIS 69 + HA LEU 54 far 0 85 0 - 7.8-10.7 H SER 63 + HA GLU 93 far 0 73 0 - 8.8-49.2 Violated in 20 structures by 3.57 A. Peak 2426 from c13no.peaks (4.13, 1.89, 29.57 ppm; 3.96 A): 2 out of 12 assignments used, quality = 0.98: HA ARG 78 + HB2 ARG 78 OK 96 96 100 100 2.6-3.0 3.0=100 HA HIS 75 + HB2 ARG 78 OK 50 72 98 71 2.8-4.8 2570/3.0=38, 768/3.9=20, 1739/3.0=20, 2572=16...(6) HA GLN 81 - HB3 GLU 85 far 7 90 8 - 4.0-12.4 HA ALA 55 - HB2 ARG 78 far 0 100 0 - 5.4-17.7 HA LYS 80 - HB3 GLU 85 far 0 95 0 - 5.9-11.5 HB THR 68 - HB2 ARG 78 far 0 100 0 - 6.3-17.4 HA LYS 80 - HB2 ARG 78 far 0 99 0 - 7.3-7.8 HA GLN 81 - HB2 ARG 78 far 0 94 0 - 7.4-8.4 HA ARG 78 - HB3 GLU 85 far 0 92 0 - 7.9-16.1 HA LEU 54 - HB2 ARG 78 far 0 100 0 - 8.1-18.1 HB THR 64 - HB2 ARG 78 far 0 100 0 - 9.0-21.7 HA GLU 91 - HB3 GLU 85 far 0 94 0 - 9.2-19.2 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 3 assignments used, quality = 0.26: H GLN 81 + HA GLN 81 OK 26 26 100 100 2.8-2.8 2.9=100 H GLN 81 - HA ARG 78 poor 11 28 100 37 3.1-3.9 4.6/541=13, 3.9/2589=11, 509=8, 2210/586=6...(6) H ALA 57 - HA ARG 78 far 0 50 0 - 9.2-21.7 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 15 assignments used, quality = 0.81: H GLU 93 + HB3 GLU 93 OK 49 54 100 90 2.4-3.3 295=71, 3.0/238=25, 4.6/173=21, 5.0/570=14...(7) H ALA 92 + HB3 GLU 91 OK 46 59 100 78 1.9-3.4 51=47, 50/3.0=42, 2.9/683=14, 49/6.0=12 * H GLU 91 + HB3 GLU 91 OK 32 56 80 70 2.6-4.1 3.8=47, 3.0/238=23, 4.6/51=16, 207/7.1=6...(6) H GLU 91 - HB3 GLU 90 poor 19 35 100 55 3.3-3.4 4.5=28, 207/4.0=23, 2421/2504=15, 939/6.7=5 H GLU 93 - HB3 GLU 91 far 2 43 5 - 2.1-6.7 H ALA 92 - HB3 GLU 93 far 0 73 0 - 4.1-6.9 H ALA 92 - HB3 GLU 90 far 0 37 0 - 4.3-7.5 H SER 88 - HB3 GLU 90 far 0 21 0 - 4.8-7.8 H GLU 91 - HB3 GLU 93 far 0 70 0 - 5.2-10.4 H GLU 85 - HB3 GLU 90 far 0 27 0 - 5.6-16.0 H GLU 93 - HB3 GLU 90 far 0 26 0 - 6.1-10.2 H SER 88 - HB3 GLU 93 far 0 44 0 - 8.5-18.7 H GLU 85 - HB3 GLU 93 far 0 56 0 - 8.5-26.5 H SER 88 - HB3 GLU 91 far 0 34 0 - 8.7-12.5 H GLU 40 - HB3 GLU 90 far 0 42 0 - 9.8-55.1 Violated in 0 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 0 assignments used, quality = 0.00: Peak 2432 from c13no.peaks (4.22, 2.11, 29.31 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.75: * HA GLN 89 + HB3 GLN 89 OK 75 75 100 100 2.3-3.0 3.0=100 HA ARG 94 - HB3 GLN 89 far 6 84 8 - 3.9-17.6 HA ALA 95 - HB3 GLN 89 far 2 78 3 - 3.1-19.5 HA ALA 92 - HB3 GLN 89 far 2 67 3 - 4.1-11.0 HA VAL 84 - HB3 GLN 89 far 0 63 0 - 9.4-15.9 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 2 assignments used, quality = 0.76: HB2 ASP 42 + HD2 PRO 43 OK 76 76 100 99 3.3-4.5 3.0/2436=82, 4.8=60, ~2437=46, 497/4.8=43...(8) HB3 ASP 36 - HD2 PRO 43 far 0 78 0 - 5.5-14.6 Violated in 9 structures by 0.10 A. Peak 2436 from c13no.peaks (4.87, 3.87, 51.01 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.66: * HA ASP 42 + HD2 PRO 43 OK 66 75 100 88 1.9-2.1 2437/1.8=55, 3.8=44, 3.0/2434=28, 4.8/1307=19...(6) HA ASP 36 - HD2 PRO 43 far 4 72 5 - 3.5-16.0 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 2 assignments used, quality = 0.93: * HA ASP 42 + HD3 PRO 43 OK 93 94 100 98 2.3-2.9 2436/1.8=80, 3.8=65, 3.0/1561=30, 4.8/406=27...(8) HA ASP 36 - HD3 PRO 43 far 5 91 5 - 4.0-14.7 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.73: * HA PRO 37 + HB3 PRO 37 OK 73 73 100 100 2.3-2.7 2.3=100 HA PHE 41 - HB3 PRO 37 far 0 58 0 - 4.3-13.4 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 3 assignments used, quality = 0.78: * HA PRO 43 + HB3 PRO 43 OK 78 78 100 100 2.3-2.7 2.3=100 HA GLU 40 - HB3 PRO 43 far 0 100 0 - 9.2-11.6 HA ALA 39 - HB3 PRO 43 far 0 91 0 - 9.3-14.5 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 1 assignment used, quality = 0.00: H TYR 59 + HB2 PRO 43 far 0 94 0 - 9.9-17.2 Reference assignment not found: H ASP 44 - HB2 PRO 43 Violated in 20 structures by 11.18 A. Peak 2443 from c13no.peaks (8.46, 1.89, 32.48 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ASP 36 + HB3 LYS 280 far 0 57 0 - 9.0-91.2 H GLU 90 + HB3 LYS 80 far 0 60 0 - 9.6-23.2 Violated in 20 structures by 13.43 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 2 assignments used, quality = 0.86: * HD3 PRO 43 + HB2 PRO 43 OK 86 86 100 100 3.0-3.9 3.0=100 HA3 GLY 49 - HB2 PRO 43 far 0 90 0 - 7.7-11.7 Violated in 5 structures by 0.05 A. Peak 2446 from c13no.peaks (3.66, 2.03, 32.50 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.91: * HD3 PRO 43 + HB3 PRO 43 OK 91 91 100 100 3.0-3.9 3.0=100 HA3 GLY 49 - HB3 PRO 43 far 0 95 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (2.34, 2.03, 32.50 ppm; 2.69 A): 1 out of 3 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 poor 17 82 30 69 2.0-18.4 763/2.3=36, 630/3.0=24, ~760=19, ~404=13...(6) HG3 GLU 85 - HB3 PRO 243 far 0 84 0 - 6.0-88.5 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 3 assignments used, quality = 0.71: * HB2 PRO 37 + HA PRO 37 OK 71 71 100 100 2.3-2.3 2.3=100 HB2 PRO 43 - HA PRO 37 poor 8 34 23 - 2.9-14.5 HG3 GLU 85 - HA PRO 237 far 0 71 0 - 4.3-89.0 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 3 assignments used, quality = 0.70: * HB3 PRO 37 + HA PRO 37 OK 70 70 100 100 2.3-2.7 2.3=100 HB3 GLU 40 - HA PRO 37 far 0 68 0 - 4.4-10.7 HB ILE 61 - HA PRO 37 far 0 70 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 2 out of 9 assignments used, quality = 0.90: HB3 HIS 75 + HB3 PHE 70 OK 79 96 83 99 3.0-5.6 1.8/1506=91, 4.0/201=65, 2620/3.0=32, ~2619=29 HB3 LYS 67 + HB3 PHE 70 OK 53 91 65 89 4.1-5.6 3.0/2189=51, 492/491=48, ~1979=40, ~170=25 HB3 LYS 76 - HB3 PHE 70 far 14 83 18 - 4.0-9.6 HB3 ARG 71 - HB3 PHE 70 far 6 83 8 - 5.1-6.7 HB3 LEU 66 - HB3 PHE 70 far 0 86 0 - 5.4-8.0 HB2 ARG 78 - HB3 PHE 70 far 0 95 0 - 6.9-11.0 HB3 LEU 54 - HB3 PHE 70 far 0 69 0 - 7.2-11.5 HB3 LYS 73 - HB3 PHE 70 far 0 56 0 - 7.4-10.7 HB3 LYS 77 - HB3 PHE 70 far 0 64 0 - 8.6-12.6 Violated in 12 structures by 0.09 A. Peak 2454 from c13no.peaks (6.18, 3.81, 57.10 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.63: HD2 HIS 69 + HA PHE 70 OK 63 63 100 100 2.8-4.4 296=73, 1524/3.0=71, 173/1512=68, 5.6/1514=44...(7) Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (7.15, 3.81, 57.10 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2456 from c13no.peaks (7.12, 3.81, 57.10 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.23: * HD2 HIS 75 + HA PHE 70 OK 23 74 33 93 3.4-6.3 201/3.0=74, 287/3.7=57, 202/1505=25, 4.0/2620=21 Violated in 18 structures by 1.06 A. Peak 2457 from c13no.peaks (2.97, 1.68, 26.01 ppm; 3.97 A): 2 out of 6 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 56 96 68 87 2.9-5.9 2028/1922=39, 202/260=36, 517/528=32, 6.5/169=22...(10) HE3 LYS 80 - HG3 LYS 76 far 2 77 3 - 4.9-9.9 HE3 LYS 67 - HG3 LYS 76 lone 0 89 25 1 2.5-12.3 HG SER 63 - HG3 LYS 76 far 0 96 0 - 6.9-15.8 HB3 HIS 69 - HG3 LYS 76 far 0 89 0 - 7.8-12.9 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 1 assignment used, quality = 0.91: * H HIS 69 + HA HIS 69 OK 91 91 100 100 2.9-2.9 2.9=100 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 4 assignments used, quality = 0.80: * H SER 72 + HB3 SER 72 OK 56 56 100 100 2.4-4.1 4.1=100 H SER 72 + HB2 SER 72 OK 55 55 100 100 2.3-4.0 4.1=100 H LEU 79 - HB3 SER 72 far 0 70 0 - 8.1-12.1 H LEU 79 - HB2 SER 72 far 0 69 0 - 8.5-11.5 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 3 assignments used, quality = 0.96: * HA LEU 50 + HB3 LEU 50 OK 96 96 100 100 2.3-3.0 3.0=100 HB THR 64 - HB3 LEU 50 far 0 96 0 - 9.6-12.9 HA LEU 54 - HB3 LEU 50 far 0 96 0 - 9.9-13.8 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 3 assignments used, quality = 0.99: * H HIS 51 + HB3 LEU 50 OK 99 99 100 100 1.9-4.4 4.4=100 H ILE 61 - HB3 LEU 50 far 0 100 0 - 6.8-10.8 H ASN 65 - HB3 LEU 50 far 0 79 0 - 9.0-11.5 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 2 assignments used, quality = 0.99: * HG LEU 50 + HB3 LEU 50 OK 99 99 100 100 2.2-2.9 2.9=100 HB2 ARG 52 - HB3 LEU 50 far 0 81 0 - 5.9-8.9 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 3 assignments used, quality = 0.92: * HB2 LEU 50 + HB3 LEU 50 OK 92 92 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HB3 LEU 50 far 0 96 0 - 5.7-9.4 HG2 ARG 52 - HB3 LEU 50 far 0 59 0 - 6.8-9.7 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 2 assignments used, quality = 0.95: * HA LEU 50 + HB2 LEU 50 OK 95 95 100 100 2.3-3.0 3.0=100 HB THR 64 - HB2 LEU 50 far 0 95 0 - 8.6-12.4 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 4 assignments used, quality = 0.87: * QD1 LEU 50 + HB3 LEU 50 OK 87 87 100 100 1.9-3.1 3.1=100 QG2 VAL 84 - HB3 LEU 50 far 0 99 0 - 6.0-25.7 QD1 ILE 61 - HB3 LEU 50 far 0 95 0 - 7.0-11.4 HG LEU 66 - HB3 LEU 50 far 0 89 0 - 7.4-9.9 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 1 assignment used, quality = 0.99: * QD2 LEU 50 + HB3 LEU 50 OK 99 99 100 100 1.9-3.0 3.1=100 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 4 assignments used, quality = 0.87: * QD1 LEU 50 + HB2 LEU 50 OK 87 87 100 100 2.0-3.1 3.1=100 QD1 ILE 61 - HB2 LEU 50 far 0 94 0 - 6.4-10.4 QG2 VAL 84 - HB2 LEU 50 far 0 99 0 - 6.7-26.1 HG LEU 66 - HB2 LEU 50 far 0 89 0 - 7.2-9.1 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 1 assignment used, quality = 0.96: * QD2 LEU 50 + HB2 LEU 50 OK 96 96 100 100 2.0-3.2 3.1=100 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 4 assignments used, quality = 0.92: H GLU 85 + HG3 GLU 85 OK 86 92 100 94 2.1-4.0 903=66, 900/3.0=50, 904/3.0=45, 899/7.0=12...(7) H GLU 93 + HG2 GLU 93 OK 38 65 63 94 1.9-4.8 295/3.0=59, 3.0/234=52, 5.0=35, 181/5.2=26...(8) H GLU 93 - HG3 GLU 85 far 0 93 0 - 6.8-24.8 H GLU 85 - HG2 GLU 93 far 0 63 0 - 7.4-26.0 Violated in 0 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 = 0.55: * QE PHE 60 + HB2 ARG 58 OK 55 55 100 100 2.2-4.8 1523/1.8=80, ~111=65, 2.2/1530=65, 277=63...(15) Violated in 1 structures by 0.02 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 2.5-5.1 278=87, 2.2/1523=85, ~277=79, 1530/1.8=78...(8) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (7.58, 3.80, 66.53 ppm; 4.63 A): 1 out of 3 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 0 93 0 - 7.1-8.3 H LYS 80 - HA THR 68 far 0 68 0 - 7.3-18.0 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 1 assignment used, quality = 0.91: * H ARG 71 + HA THR 68 OK 91 96 95 100 3.4-4.3 1603/1886=62, 645/3.6=61, 647/1888=52, 3.8/1887=51...(14) Violated in 3 structures by 0.15 A. Peak 2479 from c13no.peaks (2.65, 1.52, 26.65 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.48: * HB2 CYS 56 + HG2 ARG 58 OK 48 96 50 100 3.8-7.0 1.8/2021=80, 2019/3.0=77, 2020/3.0=67, 656/657=57...(7) Violated in 16 structures by 0.94 A. Peak 2481 from c13no.peaks (2.96, 0.94, 26.69 ppm; 4.69 A): 1 out of 9 assignments used, quality = 0.43: HB3 HIS 69 + HG LEU 66 OK 43 99 48 91 3.6-6.0 2176/3.7=69, ~1898=28, 1942/157=26, 7.1/172=26...(7) HD2 ARG 52 - HG LEU 66 far 7 99 8 - 5.4-8.7 HE3 LYS 67 - HG LEU 66 far 2 88 3 - 5.4-10.4 HG SER 63 - HG LEU 66 far 0 99 0 - 5.8-8.4 HB2 TYR 59 - HG LEU 66 far 0 99 0 - 6.5-8.4 HE3 LYS 76 - HG LEU 66 far 0 99 0 - 8.1-17.5 HB2 HIS 75 - HG LEU 66 far 0 99 0 - 8.2-12.1 HD2 ARG 58 - HG LEU 66 far 0 93 0 - 8.3-10.5 HE3 LYS 80 - HG LEU 66 far 0 73 0 - 9.1-20.2 Violated in 16 structures by 0.77 A. Peak 2482 from c13no.peaks (3.30, 0.94, 26.65 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.86: * HB2 HIS 51 + HG LEU 66 OK 86 93 93 100 2.6-5.9 1.8/1896=92, 3.0/1897=74, 2030=68, 2703/3.0=59...(8) Violated in 4 structures by 0.15 A. Peak 2484 from c13no.peaks (2.96, 2.56, 27.30 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.87: * HB3 HIS 69 + HB2 HIS 69 OK 87 87 100 100 1.8-1.8 1.8=100 HD2 ARG 58 - HB2 HIS 69 far 0 80 0 - 6.7-10.5 HB2 HIS 75 - HB2 HIS 69 far 0 86 0 - 6.9-10.6 HE3 LYS 67 - HB2 HIS 69 far 0 72 0 - 8.2-11.2 HB2 TYR 59 - HB2 HIS 69 far 0 87 0 - 9.4-11.5 HG SER 63 - HB2 HIS 69 far 0 86 0 - 9.6-12.3 HB3 ASP 62 - HB2 HIS 69 far 0 45 0 - 9.6-11.6 HD2 ARG 52 - HB2 HIS 69 far 0 87 0 - 9.9-13.7 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 5 assignments used, quality = 0.83: * HA VAL 84 + QG2 VAL 84 OK 83 83 100 100 2.1-3.2 3.2=100 HA GLN 89 - QG2 VAL 84 far 0 89 0 - 5.8-13.9 HA ALA 92 - QG2 VAL 84 far 0 56 0 - 8.1-18.2 HA ALA 95 - QG2 VAL 84 far 0 90 0 - 8.7-22.8 HA ARG 94 - QG2 VAL 84 far 0 85 0 - 9.0-22.0 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 2 assignments used, quality = 0.78: * H GLU 85 + QG2 VAL 84 OK 78 79 100 100 2.4-3.8 4.1=89, 899/3.2=70, 907/2.1=68, 901/4.0=46...(7) H GLU 93 - QG2 VAL 84 far 0 80 0 - 8.9-19.0 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 0 assignments used, quality = 0.00: Peak 2495 from c13no.peaks (7.83, 0.89, 20.90 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 102 + QG1 VAL 102 OK 98 98 100 100 2.0-4.0 3.9=100 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 2 assignments used, quality = 0.91: H ALA 39 + HB2 ASN 38 OK 83 86 100 96 2.3-4.5 4.4=77, 336/1787=50, 37/1.8=42, 38/6.8=19...(6) * H VAL 102 + HB3 TYR 101 OK 49 51 100 97 2.1-4.6 4.4=75, 86/80=47, 1/3.0=46, 1516/1.8=40...(7) Violated in 1 structures by 0.00 A. Peak 2497 from c13no.peaks (7.84, 1.89, 33.49 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.73: * H VAL 102 + HB VAL 102 OK 73 76 100 96 2.6-3.7 3.9=87, 2/2.1=30, 2/2.1=24, 1/6.2=17...(7) Violated in 1 structures by 0.01 A. Peak 2498 from c13no.peaks (3.62, 1.89, 33.39 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 2499 from c13no.peaks (4.87, 2.82, 41.54 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.74: * HA ASP 36 + HB2 ASP 36 OK 74 74 100 100 2.3-3.0 3.0=100 HA ASP 42 - HB2 ASP 36 far 0 77 0 - 5.1-12.9 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 2 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 2 82 3 - 4.7-12.6 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 1 assignment used, quality = 0.75: * H ASP 36 + HB2 ASP 36 OK 75 76 100 99 2.1-3.5 112=87, 113/1.8=78, 122/1753=32, 4.8/1755=14 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 8 assignments used, quality = 0.44: HB3 GLU 90 + HA GLN 89 OK 44 75 100 59 3.8-3.9 202/3.6=32, 4.5/2421=22, 683=16, 7.6/263=3 HB3 GLU 93 - HA ARG 94 far 7 54 13 - 3.8-5.7 HB3 GLU 93 - HA GLN 89 far 0 75 0 - 4.1-13.9 HB2 GLU 85 - HA GLN 89 far 0 79 0 - 5.7-13.3 HB3 GLU 91 - HA GLN 89 far 0 89 0 - 5.7-7.5 HB3 GLU 91 - HA ARG 94 far 0 66 0 - 6.5-10.9 HB3 GLU 90 - HA ARG 94 far 0 54 0 - 7.1-14.5 HB2 GLU 85 - HA ARG 94 far 0 57 0 - 8.6-27.5 Violated in 20 structures by 0.80 A. Peak 2505 from c13no.peaks (8.48, 2.02, 29.89 ppm; 3.41 A): 0 out of 3 assignments used, quality = 0.00: H ASP 36 + HB2 GLU 285 far 0 27 0 - 5.3-87.2 H GLU 90 + HB2 GLU 85 far 0 51 0 - 7.1-15.6 H ASN 38 + HB2 GLU 285 far 0 40 0 - 8.1-86.6 Violated in 20 structures by 9.08 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 2 assignments used, quality = 0.82: * QD PHE 41 + QD2 LEU 50 OK 82 99 83 100 2.2-5.8 125/2.1=90, 2.4/2384=80, 321=60, ~279=52...(11) HD22 ASN 65 - QD2 LEU 50 far 0 88 0 - 7.4-13.3 Violated in 9 structures by 0.29 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 2 assignments used, quality = 0.86: * QD PHE 41 + QD1 LEU 50 OK 86 88 98 100 1.9-4.2 125=94, 2.4/1610=62, 2507/2.1=59, 2.2/279=55...(10) HD22 ASN 65 - QD1 LEU 50 far 0 71 0 - 7.0-12.2 Violated in 2 structures by 0.01 A. Peak 2511 from c13no.peaks (7.28, 0.95, 25.68 ppm; 3.98 A): 2 out of 3 assignments used, quality = 0.94: H LEU 50 + QD1 LEU 50 OK 88 88 100 100 1.8-2.9 599=87, 592/2.1=80, 596/2.1=66, 3.0/1266=66...(11) * QE PHE 41 + QD1 LEU 50 OK 49 80 63 98 1.9-5.7 2.2/125=67, 279=58, 1616/1610=44, ~2507=37...(8) HZ PHE 41 - QD1 LEU 50 poor 19 83 23 - 3.4-7.5 Violated in 0 structures by 0.00 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 5 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 0 45 0 - 7.2-14.4 HB3 HIS 75 - QD2 LEU 54 far 0 49 0 - 7.3-12.4 HB3 LEU 66 - QD2 LEU 54 far 0 76 0 - 7.4-9.9 HB3 LYS 67 - QD2 LEU 54 far 0 37 0 - 8.7-13.1 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 2 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 0 73 0 - 7.5-18.5 Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (4.15, 0.88, 23.66 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.67: * HA LEU 54 + QD2 LEU 54 OK 67 68 100 99 1.9-3.0 240=80, 3.0/907=51, 1354/2.1=50, 755/2.1=48...(9) HA ALA 55 - QD2 LEU 54 far 2 71 3 - 3.7-6.1 HA LEU 50 - QD2 LEU 54 far 0 73 0 - 5.8-9.1 HA LYS 80 - QD2 LEU 54 far 0 60 0 - 7.7-18.1 HA ARG 78 - QD2 LEU 54 far 0 53 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.89, 3.87, 57.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.71: * H LEU 82 + HA LEU 79 OK 71 73 100 98 3.2-4.0 1497=69, 2525/2175=54, 1933/2174=52, 1685/1679=49...(8) H PHE 70 - HA LEU 79 far 0 70 0 - 9.5-15.0 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 2 assignments used, quality = 0.52: * HD2 ARG 78 + HA ARG 78 OK 52 52 100 100 2.1-4.1 1459=100, 1.8/2522=77, 3.0/1458=65, 2199/3.0=39...(10) HD2 ARG 78 - HA GLN 81 far 0 54 0 - 6.2-9.0 Violated in 7 structures by 0.07 A. Peak 2522 from c13no.peaks (3.19, 4.14, 57.73 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.40: * HD3 ARG 78 + HA ARG 78 OK 40 40 100 100 2.4-3.9 1460=79, 1.8/1459=74, 3.0/1458=63, 3.0/2523=31...(10) HD3 ARG 94 - HA GLU 91 far 3 62 5 - 2.3-13.4 HD3 ARG 78 - HA GLN 81 far 0 42 0 - 6.7-9.4 Violated in 7 structures by 0.10 A. Peak 2523 from c13no.peaks (2.03, 4.14, 57.73 ppm; 2.94 A): 2 out of 11 assignments used, quality = 0.84: HB3 GLU 91 + HA GLU 91 OK 67 69 100 98 2.4-3.0 3.0=95, 51/3.6=33, 939/3.0=22, 683/5.4=4 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...(13) HB2 GLU 85 - HA GLN 81 far 1 55 3 - 2.5-13.9 HB3 GLU 90 - HA GLU 91 far 0 69 0 - 5.1-5.6 HB3 GLU 90 - HA GLN 81 far 0 54 0 - 6.6-21.9 HB2 GLU 85 - HA ARG 78 far 0 53 0 - 6.7-16.1 HG3 ARG 78 - HA GLN 81 far 0 55 0 - 7.4-9.3 HB3 GLU 91 - HA GLN 81 far 0 54 0 - 8.7-27.0 HB2 GLU 85 - HA GLU 91 far 0 70 0 - 9.1-19.1 HG3 PRO 43 - HA GLU 91 far 0 70 0 - 9.5-62.0 HB3 GLU 90 - HA ARG 78 far 0 52 0 - 9.5-26.5 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 20 assignments used, quality = 0.53: HB2 ARG 78 + HA ARG 78 OK 53 53 100 100 2.6-3.0 3.0=100 HB3 LYS 80 - HA GLN 81 poor 13 32 40 - 3.9-4.7 HB3 GLU 85 - HA GLN 81 far 1 48 3 - 4.0-12.4 HB3 ARG 94 - HA GLU 91 far 1 46 3 - 4.0-11.3 HB2 LYS 80 - HA GLN 81 far 0 32 0 - 4.1-5.6 HB3 LYS 77 - HA ARG 78 far 0 40 0 - 4.2-5.4 HB2 LYS 80 - HA ARG 78 far 0 31 0 - 4.5-6.6 HB3 LYS 80 - HA ARG 78 far 0 31 0 - 4.9-6.9 HB3 LYS 77 - HA GLN 81 far 0 42 0 - 5.6-9.7 HB3 HIS 75 - HA ARG 78 far 0 53 0 - 7.3-9.0 HB2 ARG 78 - HA GLN 81 far 0 55 0 - 7.4-8.4 HB3 LYS 76 - HA ARG 78 far 0 49 0 - 7.4-8.4 HB3 GLU 85 - HA ARG 78 far 0 46 0 - 7.9-16.1 HB3 LYS 76 - HA GLN 81 far 0 51 0 - 8.2-11.7 HB3 LYS 67 - HA ARG 78 far 0 52 0 - 8.2-17.9 HB3 ARG 71 - HA ARG 78 far 0 29 0 - 8.7-16.2 HB3 LYS 73 - HA ARG 78 far 0 36 0 - 8.8-11.5 HG3 PRO 37 - HA GLN 281 far 0 32 0 - 9.2-85.1 HB3 GLU 85 - HA GLU 91 far 0 62 0 - 9.2-19.2 HB3 LYS 80 - HA GLU 91 far 0 42 0 - 9.6-25.4 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 2 assignments used, quality = 0.99: * H LEU 82 + QD2 LEU 82 OK 99 99 100 100 1.9-3.5 535=96, 532/2.1=79, 3.0/2527=74, 1685/3.1=58...(11) H ALA 39 - QD2 LEU 282 far 0 71 0 - 8.8-59.4 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 1 assignment used, quality = 0.00: QE TYR 59 + QD2 LEU 282 far 0 90 0 - 8.3-43.4 Violated in 20 structures by 108.12 A. Peak 2527 from c13no.peaks (4.27, 0.90, 23.09 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.78: * HA LEU 82 + QD2 LEU 82 OK 78 83 100 94 2.3-3.5 3.0/1683=48, 4.1=42, 3.0/535=37, 3.6/669=25...(9) HA VAL 84 - QD2 LEU 82 far 1 60 3 - 3.4-7.9 Violated in 10 structures by 0.24 A. Peak 2528 from c13no.peaks (4.14, 0.90, 23.09 ppm; 3.53 A): 2 out of 8 assignments used, quality = 0.57: HA GLN 81 + QD2 LEU 82 OK 37 99 43 87 3.9-6.0 3.6/535=43, 5.4/2527=27, ~516=24, 6.4=17...(10) HA LYS 80 + QD2 LEU 82 OK 33 96 58 59 3.6-6.3 5.4/2175=24, 538/535=15, 670/669=13, 8.1/2527=10...(8) HA ARG 78 - QD2 LEU 82 far 14 90 15 - 3.9-8.3 HA ALA 55 - QD2 LEU 82 far 0 100 0 - 6.2-19.7 HA GLU 91 - QD2 LEU 82 far 0 100 0 - 6.4-23.0 HA LEU 54 - QD2 LEU 82 far 0 99 0 - 8.5-20.0 HB THR 68 - QD2 LEU 82 far 0 99 0 - 9.3-20.5 HA LEU 50 - QD2 LEU 82 far 0 93 0 - 9.6-22.3 Violated in 20 structures by 0.28 A. Peak 2529 from c13no.peaks (1.75, 0.90, 23.09 ppm; 3.06 A): 1 out of 2 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 - 7.2-18.8 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): 1 out of 4 assignments used, quality = 0.78: * HB2 LEU 82 + QD2 LEU 82 OK 78 78 100 100 2.1-2.4 3.1=100 HB3 LEU 79 - QD2 LEU 82 poor 14 93 23 67 3.6-6.6 3.0/2175=43, ~2174=23, ~1679=16, 5.8/2528=9 HD2 LYS 76 - QD2 LEU 82 far 0 97 0 - 8.6-11.5 HG2 LYS 67 - QD2 LEU 82 far 0 90 0 - 9.6-19.3 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 2 assignments used, quality = 0.57: * HB3 ASN 65 + HG12 ILE 61 OK 57 98 58 100 3.8-6.2 1587/1.8=73, 1568/3.2=71, 3.5/1592=58, 1523/884=55...(20) HA LEU 66 - HG12 ILE 61 far 0 68 0 - 7.4-10.0 Violated in 19 structures by 0.81 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 1 assignment used, quality = 0.00: HD2 ARG 58 + HD3 PRO 46 poor 13 57 23 - 4.9-8.1 Reference assignment not found: HB2 TYR 59 - HD3 PRO 46 Violated in 18 structures by 2.40 A. Peak 2547 from c13no.peaks (2.57, 3.20, 50.69 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.92: * HB3 TYR 59 + HD3 PRO 46 OK 92 100 93 100 2.6-4.9 1769/2.3=86, 1770/3.0=64, ~1766=64, ~98=52...(11) HB3 ASP 44 - HD3 PRO 46 far 17 96 18 - 3.3-6.8 HB2 PHE 60 - HD3 PRO 46 far 0 100 0 - 7.7-10.4 Violated in 3 structures by 0.72 A. Peak 2548 from c13no.peaks (2.21, 3.20, 50.69 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.76: * HB3 PRO 46 + HD3 PRO 46 OK 76 76 100 100 3.0-4.0 3.0=100 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 2 assignments used, quality = 1.00: * HB2 PRO 46 + HD3 PRO 46 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 ARG 52 - HD3 PRO 46 far 5 90 5 - 5.9-9.1 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 1 assignment used, quality = 0.00: HA ALA 39 + HB THR 64 far 0 89 0 - 8.5-27.5 Reference assignment not found: HA ASN 65 - HB THR 68 Violated in 20 structures by 18.36 A. Peak 2553 from c13no.peaks (6.96, 4.09, 47.07 ppm; 4.59 A): 0 out of 1 assignment used, quality = 0.00: * HD2 HIS 51 + HA2 GLY 47 far 2 92 3 - 4.6-10.9 Violated in 20 structures by 4.17 A. Peak 2554 from c13no.peaks (2.56, 4.20, 47.05 ppm; 4.91 A): 0 out of 3 assignments used, quality = 0.00: HB2 PHE 60 + HA3 GLY 47 far 15 98 15 - 5.1-11.4 HB3 TYR 59 + HA3 GLY 47 far 14 94 15 - 4.2-9.8 HB3 ASP 44 + HA3 GLY 47 far 2 99 3 - 3.7-11.5 Violated in 17 structures by 1.78 A. Peak 2555 from c13no.peaks (3.95, 4.09, 47.07 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.70: * HA ILE 61 + HA2 GLY 47 OK 70 82 88 97 2.0-6.0 2413/1.8=77, 3.2/2633=48, 707/3.0=37, 325/2160=31...(6) HA2 GLY 49 - HA2 GLY 47 far 0 84 0 - 5.9-8.0 Violated in 4 structures by 1.19 A. Peak 2556 from c13no.peaks (8.14, 3.07, 38.95 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.60: * H TYR 87 + HB3 TYR 87 OK 60 62 100 98 2.2-3.7 250=90, 256/2.5=45, 4.6/956=27, ~76=22...(7) H ALA 95 - HB3 TYR 87 far 0 63 0 - 7.4-24.5 H GLY 97 - HB3 TYR 87 far 0 34 0 - 7.5-31.2 H MET 98 - HB3 TYR 87 far 0 55 0 - 8.0-34.9 Violated in 1 structures by 0.02 A. Peak 2558 from c13no.peaks (7.08, 2.89, 39.20 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.54: * QD PHE 60 + HB3 ASN 65 OK 54 56 98 98 1.9-3.5 107=63, 108/1.8=51, 116/3.9=36, 888/1523=26...(15) Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (7.08, 2.75, 39.40 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.85: * QD PHE 60 + HB2 ASN 65 OK 85 85 100 100 2.0-3.4 2558/1.8=93, 116/3.9=55, 108=48, 994/464=38...(11) Violated in 0 structures by 0.00 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 - 9.1-39.2 Violated in 20 structures by 21.30 A. Peak 2562 from c13no.peaks (6.79, 2.89, 39.28 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 87 + HB3 ASN 65 far 0 67 0 - 9.7-34.6 Violated in 20 structures by 22.58 A. Peak 2563 from c13no.peaks (4.23, 2.40, 34.00 ppm; 3.62 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 89 + HG3 GLN 89 OK 98 99 100 98 2.0-3.7 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 ARG 94 - HG2 GLN 89 far 10 97 10 - 2.9-16.9 HA ARG 94 - HG3 GLN 89 far 7 97 8 - 2.7-18.0 HA ALA 92 - HG2 GLN 89 far 3 67 5 - 3.9-10.6 HA ALA 95 - HG2 GLN 89 far 2 100 3 - 4.1-19.3 HA ALA 95 - HG3 GLN 89 far 0 100 0 - 4.8-20.5 HA ALA 92 - HG3 GLN 89 far 0 67 0 - 4.8-12.1 HA VAL 84 - HG2 GLN 81 far 0 95 0 - 5.1-11.1 HA VAL 84 - HG2 GLN 89 far 0 95 0 - 8.3-17.4 HA VAL 84 - HG3 GLN 89 far 0 95 0 - 8.4-16.9 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 3 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=18, 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=18, 5.2/1859=14, 5.0/1858=14...(6) HG2 GLN 81 - HB3 GLN 89 far 0 82 0 - 7.1-21.8 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 3 assignments used, quality = 1.00: * HE21 GLN 89 + HG3 GLN 89 OK 95 95 100 100 2.1-3.5 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 95 95 100 100 2.1-3.5 3.5=100 HE21 GLN 89 - HG2 GLN 81 far 0 95 0 - 6.1-25.2 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 5 assignments used, quality = 0.84: H GLU 93 + HG2 GLN 89 OK 65 100 68 96 2.0-12.8 298=96 * H GLU 93 + HG3 GLN 89 OK 55 100 58 97 2.6-14.0 298/1.8=97 H GLU 85 - HG2 GLN 81 far 5 100 5 - 5.2-13.1 H GLU 85 - HG3 GLN 89 far 0 100 0 - 6.4-15.3 H GLU 85 - HG2 GLN 89 far 0 100 0 - 6.6-16.3 Violated in 5 structures by 1.55 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 1 assignment used, quality = 0.62: HG3 ARG 78 + HA HIS 75 OK 62 86 100 72 2.5-3.8 767/2416=22, 1738=20, 3.0/2572=18, 2044/2.9=18...(7) Reference assignment not found: HB3 ARG 78 - HA HIS 75 Violated in 2 structures by 0.04 A. Peak 2571 from c13no.peaks (1.86, 4.11, 59.98 ppm; 3.43 A): 1 out of 4 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 0 100 0 - 4.3-10.3 HG3 ARG 71 - HA HIS 75 far 0 91 0 - 5.9-11.4 HB3 LEU 54 - HA HIS 75 far 0 100 0 - 6.7-13.3 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 8 assignments used, quality = 0.99: * 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 34 98 53 66 2.8-4.8 3.0/2570=43, 3.9/2416=19, 2426=14, 3.0/1739=9 HB3 ARG 71 - HA HIS 75 far 0 86 0 - 4.3-10.3 HB3 LYS 77 - HA HIS 75 far 0 67 0 - 4.6-6.8 HB3 LYS 67 - HA HIS 75 far 0 94 0 - 4.7-11.8 HB3 LYS 76 - HA HIS 75 far 0 86 0 - 5.7-6.5 HB3 LEU 54 - HA HIS 75 far 0 73 0 - 6.7-13.3 HB3 LYS 73 - HA HIS 75 far 0 59 0 - 7.5-8.2 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 7 assignments used, quality = 0.98: HE3 LYS 76 + HD2 LYS 76 OK 98 98 100 100 2.2-2.9 3.0=100 HB2 HIS 75 - HD2 LYS 76 poor 14 98 23 64 3.2-7.8 2028/2680=28, 2457/3.0=18, 6.5/2683=14, 517/8.7=8...(8) HE3 LYS 67 - HD2 LYS 76 far 12 97 13 - 2.0-14.7 HE3 LYS 80 - HD2 LYS 76 far 7 90 8 - 3.7-8.1 HG SER 63 - HD2 LYS 76 far 0 98 0 - 7.0-16.6 HB3 HIS 69 - HD2 LYS 76 far 0 86 0 - 8.6-15.0 HD2 ARG 94 - HD2 LYS 76 far 0 98 0 - 9.7-42.4 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 4 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 1 53 3 - 4.1-6.7 HA LYS 76 - HB3 LYS 80 far 0 53 0 - 5.1-7.8 HA LYS 76 - HB3 LYS 73 far 0 75 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (4.03, 1.89, 32.38 ppm; 3.24 A): 3 out of 11 assignments used, quality = 0.80: HA LYS 73 + HB3 LYS 73 OK 58 58 100 100 2.4-3.0 3.0=100 HA LYS 77 + HB3 LYS 76 OK 38 93 50 81 3.9-5.7 2312/3.7=29, 203/4.8=21, 6.0=16, 3.0/824=15...(13) HA LYS 77 + HB2 LYS 80 OK 25 57 100 43 2.1-3.6 2266=21, 547/4.0=20, 2266/1.8=6, 2691/3.8=4 ! HA LYS 73 - HB3 LYS 76 far 16 93 18 - 3.4-5.1 HA LYS 77 - HB3 LYS 80 poor 10 57 40 43 2.5-5.2 2266/1.8=21, 547/4.0=20, 2266=6, 2691/3.8=4 HA LYS 73 - HB3 LYS 67 far 0 78 0 - 4.8-12.0 HA LYS 77 - HB3 LYS 73 far 0 58 0 - 5.5-8.1 HA LYS 73 - HB2 LYS 80 far 0 57 0 - 6.7-10.3 HA3 GLY 97 - HB3 LYS 73 far 0 40 0 - 7.6-51.4 HA LYS 73 - HB3 LYS 80 far 0 57 0 - 7.7-12.0 HA LYS 77 - HB3 LYS 67 far 0 78 0 - 8.7-17.2 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 1 assignment used, quality = 0.85: * HA LYS 76 + HB2 LEU 79 OK 85 86 100 99 3.0-4.9 1656/1.8=86, 2188/3.1=73, 589/4.0=59, ~2203=12 Violated in 3 structures by 0.03 A. Peak 2579 from c13no.peaks (1.91, 4.13, 58.65 ppm; 3.50 A): 2 out of 9 assignments used, quality = 0.95: HB2 LYS 80 + HA LYS 80 OK 77 77 100 100 2.3-3.0 3.0=100 * HB3 LYS 80 + HA LYS 80 OK 77 77 100 100 2.4-3.0 3.0=100 HB3 GLU 85 - HA LYS 80 far 0 69 0 - 5.9-11.5 HB3 LYS 76 - HA LYS 80 far 0 65 0 - 6.0-8.8 HB2 ARG 78 - HA LYS 80 far 0 49 0 - 7.3-7.8 HB3 LYS 77 - HA LYS 80 far 0 74 0 - 7.3-8.5 HG3 PRO 37 - HA LYS 280 far 0 77 0 - 9.4-87.7 HB3 LYS 67 - HA LYS 80 far 0 57 0 - 9.4-19.4 HB3 LYS 73 - HA LYS 80 far 0 76 0 - 9.6-13.1 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 1 assignment used, quality = 0.84: * H GLN 81 + HA LYS 80 OK 84 84 100 100 3.4-3.5 3.6=100 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 5 assignments used, quality = 0.95: HD2 LYS 80 + HA LYS 80 OK 70 71 100 99 1.9-4.3 1.8/729=80, 543/3.0=57, 4.9=53, 3.0/216=37...(14) * 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 2.7-3.7 3.9=100 HG2 LYS 76 - HA LYS 80 far 0 61 0 - 7.1-9.6 HG3 LYS 67 - HA LYS 80 far 0 64 0 - 8.2-18.3 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (4.03, 1.91, 32.36 ppm; 2.99 A): 3 out of 13 assignments used, quality = 0.97: HA LYS 73 + HB3 LYS 73 OK 86 87 100 99 2.4-3.0 3.0=99 * HA LYS 77 + HB3 LYS 77 OK 60 60 100 100 2.3-3.0 3.0=100 HA LYS 77 + HB2 LYS 80 OK 42 97 100 43 2.1-3.6 2266=26, 547/4.0=14, 2266/1.8=5, 2691/3.8=4 HA LYS 77 - HB3 LYS 80 poor 12 97 33 38 2.5-5.2 2266/1.8=18, 547/4.0=14, 2266=8, 2691/3.8=4 HA LYS 73 - HB3 LYS 76 far 7 97 8 - 3.4-5.1 HA LYS 77 - HB3 LYS 76 far 0 97 0 - 3.9-5.7 HA LYS 73 - HB3 LYS 67 far 0 75 0 - 4.8-12.0 HA LYS 73 - HB3 LYS 77 far 0 59 0 - 4.8-7.3 HA LYS 77 - HB3 LYS 73 far 0 87 0 - 5.5-8.1 HA LYS 73 - HB2 LYS 80 far 0 97 0 - 6.7-10.3 HA3 GLY 97 - HB3 LYS 73 far 0 58 0 - 7.6-51.4 HA LYS 73 - HB3 LYS 80 far 0 97 0 - 7.7-12.0 HA LYS 77 - HB3 LYS 67 far 0 75 0 - 8.7-17.2 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 3 assignments used, quality = 0.48: HB3 GLN 81 + HA GLN 81 OK 48 48 100 100 2.7-3.0 3.0=100 HB3 GLN 81 - HA ARG 78 poor 14 46 85 35 2.0-4.5 1472=14, 3.9/2427=11, 3.0/586=6, 3.0/2214=4...(6) HB3 GLN 81 - HA GLU 91 far 0 62 0 - 9.9-28.2 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 2 assignments used, quality = 0.93: * HB3 GLN 81 + HA GLN 81 OK 93 93 100 100 2.7-3.0 3.0=100 HB3 GLN 81 - HA GLU 91 far 0 87 0 - 9.9-28.2 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 1 assignment used, quality = 0.90: * H LEU 45 + HG LEU 45 OK 90 90 100 100 1.9-4.1 1668/3.0=73, 2672/2.1=72, 1579/2.1=61, 785=61...(10) 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 1 assignment used, quality = 0.74: * H ASP 36 + HB3 ASP 36 OK 74 75 100 99 2.2-3.6 113=92, 112/1.8=79, 122/1754=29, 4.8/1756=15 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 0 assignments used, quality = 0.00: 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 2 assignments used, quality = 0.68: * QD2 LEU 45 + HB2 ASP 42 OK 46 48 98 99 1.8-4.4 2597/1.8=74, 2.1/1701=60, 3.1/1704=47, 1996=43...(8) QD1 LEU 45 + HB2 ASP 42 OK 41 48 88 99 2.2-5.1 2.1/1996=64, 2.1/1701=60, ~2597=48, ~1995=48...(8) Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (0.61, 2.39, 42.19 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.54: * QD2 LEU 45 + HB3 ASP 42 OK 54 55 98 100 1.9-4.8 1995=58, 3.1/1703=51, 1996/1.8=51, 3.1/1705=48...(12) Violated in 1 structures by 0.09 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): 2 out of 9 assignments used, quality = 0.84: 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 2.3-3.0 3.0=100 H ASP 42 - HA2 GLY 48 poor 12 52 23 - 2.3-9.5 H MET 98 - HA2 GLY 99 poor 7 57 40 30 4.0-5.8 6.4=21, 265/7.9=11 H GLY 97 - HA2 GLY 99 far 0 41 0 - 4.8-9.4 H MET 98 - HA2 GLY 299 far 0 57 0 - 7.9-93.9 H ALA 95 - HA2 GLY 99 far 0 68 0 - 8.3-15.1 H GLY 97 - HA2 GLY 299 far 0 41 0 - 9.4-91.2 H ALA 95 - HA2 GLY 299 far 0 68 0 - 9.4-87.1 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 2 assignments used, quality = 0.59: * H GLY 49 + HA2 GLY 48 OK 59 59 100 100 2.1-3.6 3.5=100 H THR 64 - HA2 GLY 48 far 0 54 0 - 9.3-13.8 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): 1 out of 9 assignments used, quality = 0.90: * HB3 HIS 75 + HB2 HIS 75 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 ARG 71 - HB2 HIS 75 far 4 76 5 - 3.8-8.1 HB3 LYS 76 - HB2 HIS 75 far 2 76 3 - 4.4-6.8 HB2 ARG 78 - HB2 HIS 75 far 0 89 0 - 5.1-7.0 HB3 LYS 67 - HB2 HIS 75 far 0 84 0 - 5.3-9.7 HB3 LYS 77 - HB2 HIS 75 far 0 58 0 - 5.9-8.3 HB3 LYS 73 - HB2 HIS 75 far 0 51 0 - 6.5-8.5 HB3 LEU 54 - HB2 HIS 75 far 0 63 0 - 7.0-13.4 HB3 LEU 66 - HB2 HIS 75 far 0 80 0 - 9.6-11.9 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 1 assignment used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-3.7 3.7=100 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): 2 out of 4 assignments used, quality = 0.78: HA PHE 70 + HG3 ARG 71 OK 61 76 83 98 3.4-5.9 3.6/1603=64, 2611/1.8=41, 3.0/247=35, 2620/3.0=32...(10) * HA THR 68 + HG3 ARG 71 OK 42 59 73 99 2.4-6.8 1886=81, 1888/2.8=60, 1887/3.0=47, 1885/1.8=42...(8) HA LYS 67 - HG3 ARG 71 far 7 92 8 - 4.8-8.4 HA SER 63 - HG3 ARG 71 far 0 64 0 - 10.0-13.0 Violated in 1 structures by 0.00 A. Peak 2611 from c13no.peaks (3.78, 1.70, 27.93 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.51: HA PHE 70 + HG2 ARG 71 OK 36 51 70 99 3.8-6.7 3.6/642=75, 5.3/1601=53, 2610/1.8=53, 627/5.2=37...(9) * HA THR 68 + HG2 ARG 71 OK 24 38 63 99 2.3-7.9 1886/1.8=80, 1888/2.8=68, 1887/3.0=56, 1885=53...(6) HA LYS 67 - HG2 ARG 71 far 2 65 3 - 5.2-8.8 Violated in 3 structures by 0.00 A. Peak 2612 from c13no.peaks (2.10, 1.85, 27.93 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.75: * HB2 ARG 71 + HG3 ARG 71 OK 75 75 100 100 2.5-3.0 3.0=100 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 1 assignment used, quality = 0.69: * HB2 ARG 71 + HG2 ARG 71 OK 69 69 100 100 2.2-3.0 3.0=100 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 5 assignments used, quality = 0.00: HB2 HIS 75 + HB3 ARG 71 far 10 66 15 - 3.8-8.1 HB3 HIS 69 + HB3 ARG 71 far 0 77 0 - 6.5-8.5 HE3 LYS 67 + HB3 ARG 71 far 0 45 0 - 6.8-12.8 HE3 LYS 76 + HB3 ARG 71 far 0 67 0 - 7.1-12.2 HB2 CYS 53 + HB3 ARG 71 far 0 45 0 - 9.5-13.7 Violated in 20 structures by 1.98 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 1 assignment used, quality = 0.32: H LEU 45 + HA PRO 43 OK 32 39 83 98 3.6-6.5 789=68, 837/3.6=66, 2153/5.7=32, 784/5.7=28...(10) Violated in 13 structures by 0.36 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 2 assignments used, quality = 1.00: * QE PHE 70 + QD1 LEU 66 OK 100 100 100 100 1.8-3.0 141=100, 139/2.1=72, 2.2/160=68, 140/2.1=63...(16) H HIS 69 + QD1 LEU 66 OK 65 87 78 97 3.3-6.2 494=55, 490/1163=51, 495/1905=34, 483/1898=20...(14) Violated in 0 structures by 0.00 A. Peak 2619 from c13no.peaks (3.78, 2.98, 30.85 ppm; 5.06 A): 2 out of 5 assignments used, quality = 0.77: * HA PHE 70 + HB2 HIS 75 OK 70 76 93 100 2.0-6.0 3.0/1506=86, 527/517=59, 2456/202=55, 2620/1.8=46...(8) HA LYS 67 + HB2 HIS 75 OK 22 89 28 91 4.3-7.6 261/202=77, 2189/1506=52, 1229=13, 627/629=6 HA THR 68 - HB2 HIS 75 far 2 61 3 - 4.0-9.7 HA SER 63 - HB2 HIS 75 far 0 65 0 - 9.4-13.0 HB3 SER 63 - HB2 HIS 75 far 0 93 0 - 9.4-13.9 Violated in 2 structures by 0.02 A. Peak 2620 from c13no.peaks (3.79, 1.88, 30.86 ppm; 4.42 A): 2 out of 14 assignments used, quality = 0.72: HA PHE 70 + HB3 HIS 75 OK 47 85 58 96 3.0-6.4 2456/4.0=49, ~1506=49, 2619/1.8=46, 527/519=43...(6) HA PHE 70 + HB3 ARG 71 OK 47 79 65 91 4.4-6.3 6.1=37, 2610/3.0=34, 627/4.7=33, 2611/3.0=31...(8) HA THR 68 - HB3 ARG 71 poor 19 68 28 - 3.1-7.6 HA LYS 67 - HB3 HIS 75 far 7 92 8 - 3.2-8.3 HA THR 68 - HB3 HIS 75 far 2 74 3 - 3.8-10.3 HB3 SER 63 - HB3 ARG 94 far 1 52 3 - 4.9-49.5 HA LYS 67 - HB3 ARG 71 far 0 86 0 - 6.1-9.0 HA SER 63 - HB3 ARG 94 far 0 42 0 - 6.5-48.9 HA3 GLY 99 - HB2 GLU 240 far 0 47 0 - 7.6-52.0 HA3 GLY 99 - HB3 ARG 294 far 0 28 0 - 7.8-86.8 HA SER 63 - HB3 HIS 75 far 0 77 0 - 7.8-13.9 HA3 GLY 99 - HB3 ARG 94 far 0 28 0 - 8.2-18.1 HB3 SER 63 - HB3 HIS 75 far 0 91 0 - 8.3-15.3 HA LYS 67 - HB3 ARG 94 far 0 53 0 - 8.5-47.2 Violated in 5 structures by 0.05 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 1.9-4.2 160=89, 2.2/141=75, 1901/2.1=69, ~139=45...(9) H LEU 45 - QD1 LEU 66 far 0 73 0 - 9.8-13.9 Violated in 5 structures by 0.14 A. Peak 2622 from c13no.peaks (7.12, 3.11, 37.33 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.94: * HD2 HIS 75 + HB3 PHE 70 OK 94 97 98 100 3.3-4.3 201=100, 287/2.4=89, 2456/3.0=76, 202/1506=74...(6) Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.94: * HD2 HIS 75 + QD1 LEU 79 OK 94 97 98 99 3.7-6.2 265/2.1=88, 266=78, 4.2/46=63, 6.4/2203=14 QD TYR 87 - QD1 LEU 79 far 0 98 0 - 7.4-16.0 Violated in 3 structures by 0.09 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): 0 out of 2 assignments used, quality = 0.00: HA PHE 60 + HB ILE 61 poor 18 81 23 - 5.4-5.7 HA TYR 59 + HB ILE 61 far 0 80 0 - 8.5-9.2 Violated in 20 structures by 0.88 A. Peak 2628 from c13no.peaks (4.72, 1.03, 18.25 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 60 + QG2 ILE 61 OK 99 100 100 99 3.2-3.3 3.6/1576=73, 3.0/2635=55, 2629/3.2=51, 887/878=44...(13) HA TYR 59 - QG2 ILE 61 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (4.72, 1.33, 27.56 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 60 + HG13 ILE 61 OK 99 100 100 99 5.0-5.7 3.6/456=79, 2628/3.2=75, 887/883=53, 6.9=38...(8) HA TYR 59 - HG13 ILE 61 far 0 99 0 - 8.9-9.3 Violated in 20 structures by 0.22 A. Peak 2630 from c13no.peaks (4.22, 3.85, 66.75 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 94 + HA THR 64 far 0 97 0 - 6.2-52.2 HB2 SER 72 + HA THR 64 far 0 93 0 - 6.2-15.1 HB3 SER 72 + HA THR 64 far 0 97 0 - 7.7-15.5 HA ALA 95 + HA THR 64 far 0 92 0 - 8.6-51.5 HA HIS 69 + HA THR 64 far 0 58 0 - 8.8-10.1 Violated in 20 structures by 5.12 A. Peak 2631 from c13no.peaks (2.96, 3.85, 66.78 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.70: * HG SER 63 + HA THR 64 OK 51 96 95 56 3.2-5.1 ~249=34, 7.1=24, ~235=7, 824/1881=7 HE3 LYS 67 + HA THR 64 OK 38 83 58 79 3.0-8.0 3.7/1881=58, 4.9/1880=49, 2675/6.2=2 HE3 LYS 80 - HA THR 64 far 0 68 0 - 7.2-23.1 HB3 HIS 69 - HA THR 64 far 0 95 0 - 7.9-9.2 HE3 LYS 76 - HA THR 64 far 0 96 0 - 8.0-17.1 HB2 HIS 75 - HA THR 64 far 0 96 0 - 8.2-13.3 HD2 ARG 94 - HA THR 64 far 0 96 0 - 9.0-53.8 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (3.95, 1.33, 27.56 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.83: * HA ILE 61 + HG13 ILE 61 OK 83 83 100 100 3.7-3.7 4.1=100 HA2 GLY 49 - HG13 ILE 61 far 0 85 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (4.10, 1.03, 18.28 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.84: HA2 GLY 47 + QG2 ILE 61 OK 84 91 95 97 2.1-4.8 2555/3.2=66, 2160/196=49, ~2413=45, 2078/2634=43...(6) ! HA ASP 62 - QG2 ILE 61 far 5 100 5 - 5.1-5.5 Violated in 7 structures by 1.12 A. Peak 2634 from c13no.peaks (4.39, 1.03, 18.28 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.32: * HA PRO 46 + QG2 ILE 61 OK 32 99 65 49 3.2-7.2 2078/2633=49 Violated in 13 structures by 1.50 A. Peak 2635 from c13no.peaks (3.08, 1.03, 18.25 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.97: HB3 PHE 60 + QG2 ILE 61 OK 97 97 100 100 3.5-5.0 458/1576=77, 3.0/2628=74, 879/878=63, 6.9/196=36...(12) Violated in 3 structures by 0.01 A. Peak 2636 from c13no.peaks (4.07, 1.03, 18.28 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.77: HA2 GLY 47 + QG2 ILE 61 OK 77 90 95 91 2.1-4.8 2555/3.2=52, ~2413=45, 5.2/2634=37, ~707=23...(6) HA ASP 62 - QG2 ILE 61 far 3 65 5 - 5.1-5.5 Violated in 7 structures by 1.13 A. Peak 2637 from c13no.peaks (0.95, 4.10, 52.55 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.96: * QD1 ILE 61 + HA ASP 62 OK 96 96 100 100 4.1-5.5 2159/2.9=72, 2163/2.9=65, ~1591=53, 196/5.9=52...(17) QD1 LEU 50 - HA ASP 62 poor 14 90 73 22 3.6-7.1 8.6/2144=20, 10/5.4=2 HG LEU 66 - HA ASP 62 far 2 92 3 - 5.6-7.9 QG2 VAL 84 - HA ASP 62 far 0 100 0 - 8.1-27.1 Violated in 19 structures by 0.30 A. Peak 2638 from c13no.peaks (1.01, 4.10, 52.55 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.94: * QG2 ILE 61 + HA ASP 62 OK 90 90 100 100 5.1-5.5 878/2.9=87, 5.9=63, 3.1/2637=58, ~885=53...(18) HB2 LEU 66 + HA ASP 62 OK 38 98 58 67 5.2-7.3 1966/5.4=50, 112/8.4=12, 2704/8.4=11, 1646/6.4=9 Violated in 10 structures by 0.05 A. Peak 2640 from c13no.peaks (7.08, 0.92, 26.65 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 60 + HG LEU 66 OK 95 95 100 100 1.9-4.1 113/2.1=96, 2.2/157=88, 114=85, 110/3.0=68...(20) 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 2 assignments used, quality = 0.44: HA TYR 59 + HG LEU 66 OK 27 95 33 87 4.7-6.5 746/737=62, 6.2/2640=35, 5.7/1895=34, 8.3/157=19 HA PHE 60 + HG LEU 66 OK 24 96 25 99 4.9-7.3 3.7/2640=61, 3.0/1895=60, 5.6/157=45, ~1878=42...(8) Violated in 17 structures by 0.50 A. Peak 2642 from c13no.peaks (4.76, 0.92, 26.65 ppm; 4.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 2643 from c13no.peaks (5.00, 0.92, 26.65 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.79: HA CYS 53 + HG LEU 66 OK 79 81 98 100 3.5-5.1 3.0/761=71, ~2239=47, ~764=47, ~2235=44...(11) Violated in 5 structures by 0.05 A. Peak 2645 from c13no.peaks (2.97, 3.71, 60.31 ppm; 4.82 A): 2 out of 6 assignments used, quality = 0.92: 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...(12) HE3 LYS 76 + HA LYS 76 OK 63 79 80 100 4.4-6.2 3.9/169=72, 3.0/2683=71, 3.9/170=71, 2261/3.6=68...(14) HE3 LYS 67 - HA LYS 76 poor 18 74 25 - 2.6-14.9 HE3 LYS 80 - HA LYS 76 poor 13 64 20 - 4.6-8.8 HG SER 63 - HA LYS 76 far 0 79 0 - 6.2-16.5 HB3 HIS 69 - HA LYS 76 far 0 69 0 - 9.3-13.2 Violated in 1 structures by 0.00 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): 1 out of 3 assignments used, quality = 0.93: HB2 ASP 42 + HG LEU 45 OK 93 96 98 100 1.9-4.1 1996/2.1=98, ~2597=74, ~1995=73, 1690/3.0=73...(10) HB3 TYR 59 - HG LEU 45 poor 17 57 30 - 4.5-9.0 HB3 ASP 36 - HG LEU 45 far 0 100 0 - 7.9-15.5 Violated in 0 structures by 0.00 A. Peak 2648 from c13no.peaks (7.28, 0.94, 26.65 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: H ARG 58 + HG LEU 66 far 0 75 0 - 6.8-8.3 H LEU 50 + HG LEU 66 far 0 99 0 - 7.1-10.0 Violated in 20 structures by 2.64 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 - 4.5-6.5 Violated in 20 structures by 2.07 A. Peak 2650 from c13no.peaks (8.71, 1.44, 34.45 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.98: * H CYS 53 + HB3 ARG 52 OK 95 95 100 100 2.7-3.9 755=97, 756/1.8=77, 751/3.0=76, 760/2.9=60...(10) H ARG 52 + HB3 ARG 52 OK 65 65 100 100 2.7-3.9 4.0=100 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 1 assignment used, quality = 0.95: * H ARG 52 + HB3 ARG 52 OK 95 95 100 100 2.7-3.9 4.0=100 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 1 assignment used, quality = 0.94: * H ARG 52 + HB2 ARG 52 OK 94 94 100 100 2.4-3.9 4.0=100 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 3 assignments used, quality = 0.66: * HA LEU 54 + HA ALA 57 OK 66 91 93 79 2.7-3.7 2654/2.1=60, 2418/2.9=35, 6.9/2143=18 HA ALA 55 - HA ALA 57 far 0 94 0 - 5.7-6.2 HA ARG 78 - HA ALA 57 far 0 77 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.16, 1.40, 16.61 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.47: * HA LEU 54 + QB ALA 57 OK 47 62 93 81 3.6-4.9 2653/2.1=68, 2418/2.9=37, 796/8.3=6 HA ALA 55 - QB ALA 57 poor 14 69 20 - 4.7-5.6 HB THR 68 - QB ALA 57 far 0 60 0 - 8.9-14.1 Violated in 9 structures by 0.13 A. Peak 2655 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 2656 from c13no.peaks (3.10, 0.28, 24.36 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 60 + QD1 LEU 66 OK 100 100 100 100 3.2-5.0 2.5/113=91, 1878=73, 1.8/2281=63, 4.4/158=56...(15) HB3 PHE 70 + QD1 LEU 66 OK 59 89 68 99 3.9-6.4 2.4/256=72, 4.4/141=57, ~172=48, 5.8/160=38...(10) HE3 LYS 73 - QD1 LEU 66 far 0 60 0 - 7.4-14.9 Violated in 0 structures by 0.00 A. Peak 2659 from c13no.peaks (7.29, 3.56, 45.64 ppm; 4.51 A): 3 out of 4 assignments used, quality = 0.84: H LEU 50 + HA2 GLY 48 OK 63 73 100 87 3.1-5.2 598/3.5=65, 6.6=32, 599/8.5=15, 596/8.5=15...(6) QE PHE 41 + HA2 GLY 48 OK 43 66 75 88 2.0-5.8 2.2/121=78, 6.7/1560=27, 279/8.5=14, 863/3.5=7 HZ PHE 41 + HA2 GLY 48 OK 24 69 55 64 2.4-8.2 3.8/121=58, 8.4/1560=15 H ARG 58 - HA2 GLY 48 far 0 42 0 - 8.9-15.0 Violated in 0 structures by 0.00 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 3 assignments used, quality = 0.95: QE PHE 41 + HB2 PRO 43 OK 85 86 100 100 2.0-5.3 127/2.3=76, 2.2/145=74, ~142=51, ~119=42...(9) HZ PHE 41 + HB2 PRO 43 OK 66 80 83 99 2.1-6.7 145=85, 142/2.3=68, ~127=54, 2043/1.8=31...(7) H LEU 50 - HB2 PRO 43 far 0 67 0 - 9.0-11.9 Violated in 1 structures by 0.02 A. Peak 2663 from c13no.peaks (8.80, 0.80, 23.15 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.98: * H HIS 51 + QD2 LEU 50 OK 98 98 100 100 2.2-4.9 437=98, 3.6/2385=87, 436/2.1=84, 431/3.1=73...(10) H ILE 61 - QD2 LEU 50 far 0 99 0 - 6.1-10.2 H ASN 65 - QD2 LEU 50 far 0 69 0 - 8.2-11.6 Violated in 1 structures by 0.00 A. Peak 2665 from c13no.peaks (4.55, 0.58, 23.10 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-2.7 379=100, 3.0/783=45, 2065/2062=40, 3.8/2055=37...(11) HA ARG 58 - QD1 LEU 45 far 0 60 0 - 5.3-9.0 Violated in 3 structures by 0.03 A. Peak 2666 from c13no.peaks (3.79, 0.58, 23.10 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: * HD2 PRO 46 + QD1 LEU 45 OK 99 99 100 100 1.9-3.6 2055=92, 1.8/2062=77, 3.8/379=61, 2056/3.1=59...(10) 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 2 assignments used, quality = 0.98: * HD3 PRO 46 + QD1 LEU 45 OK 98 98 100 100 1.9-3.7 2062=92, 1.8/2055=83, 2065/379=69, 2061/3.1=63...(13) HD3 ARG 58 - QD1 LEU 45 far 0 63 0 - 6.0-9.9 Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.98: * HG LEU 45 + QD1 LEU 45 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 LEU 50 - QD1 LEU 45 far 0 94 0 - 6.2-9.6 HB3 ARG 58 - QD1 LEU 45 far 0 60 0 - 6.8-10.6 HG13 ILE 61 - QD1 LEU 45 far 0 76 0 - 8.2-12.4 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 2 assignments used, quality = 0.98: * QE TYR 59 + QD1 LEU 45 OK 98 98 100 100 1.9-4.1 281/2.1=89, 2.2/93=81, 228=72, ~2008=46...(6) QE PHE 60 - QD1 LEU 45 far 0 68 0 - 6.5-10.4 Violated in 2 structures by 0.02 A. Peak 2671 from c13no.peaks (7.05, 0.58, 23.10 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.89: * QD TYR 59 + QD1 LEU 45 OK 89 89 100 100 2.0-4.7 2.2/2670=83, 93=80, 2008/2.1=70, ~281=69...(9) QD PHE 60 - QD1 LEU 45 far 2 65 3 - 5.8-9.3 Violated in 2 structures by 0.07 A. Peak 2672 from c13no.peaks (7.52, 0.58, 23.10 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.93: * H LEU 45 + QD1 LEU 45 OK 93 93 100 100 1.8-4.1 4.6=89, 3.0/379=83, 2592/2.1=74, 1668/3.1=72...(11) 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 0 85 0 - 6.2-12.7 Violated in 20 structures by 5.17 A. Peak 2675 from c13no.peaks (2.97, 3.92, 62.99 ppm; 4.73 A): 1 out of 8 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 4 59 43 16 2.9-8.4 2631/6.2=15 HE3 LYS 80 - HB2 SER 63 far 1 50 3 - 5.5-22.6 HE3 LYS 76 - HB2 SER 63 far 0 65 0 - 6.5-18.7 HD2 ARG 94 - HB2 SER 63 far 0 65 0 - 7.8-51.5 HD2 ARG 52 - HB2 SER 63 far 0 65 0 - 8.5-13.3 HB3 HIS 69 - HB2 SER 63 far 0 57 0 - 9.0-10.8 HB2 HIS 75 - HB2 SER 63 far 0 65 0 - 9.6-14.7 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 2 assignments used, quality = 0.91: H ASP 74 + HB3 SER 72 OK 71 79 100 91 2.6-4.7 1521/4.6=57, 2308/6.5=36, 522/526=32, 7.3=29...(6) H ASP 74 + HB2 SER 72 OK 70 78 100 90 2.4-5.1 1521/4.6=57, 2308/6.5=36, 522/526=29, 7.3=29...(6) Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (4.40, 2.98, 42.51 ppm; 3.66 A): 0 out of 13 assignments used, quality = 0.00: HA ASP 74 + HE3 LYS 76 far 6 78 8 - 3.5-6.1 HA PRO 86 + HE3 LYS 80 far 2 100 3 - 4.4-15.5 HA ARG 71 + HE3 LYS 67 far 0 65 0 - 4.9-10.7 HA SER 83 + HE3 LYS 80 far 0 100 0 - 5.3-9.9 HA ASP 74 + HE3 LYS 67 far 0 88 0 - 5.8-16.8 HA ARG 71 + HE3 LYS 80 far 0 78 0 - 6.1-17.2 HA ARG 71 + HE3 LYS 76 far 0 57 0 - 6.9-10.7 HA GLU 90 + HE3 LYS 80 far 0 91 0 - 7.9-25.3 HA GLU 90 + HE3 LYS 76 far 0 69 0 - 8.4-29.6 HA PRO 86 + HE3 LYS 76 far 0 81 0 - 8.5-20.2 HA ASP 74 + HE3 LYS 80 far 0 98 0 - 9.0-11.7 HA SER 83 + HE3 LYS 67 far 0 91 0 - 9.3-22.6 HA SER 83 + HE3 LYS 76 far 0 81 0 - 10.0-14.2 Violated in 19 structures by 1.32 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 2 assignments used, quality = 0.83: H LYS 76 + HD2 LYS 76 OK 83 83 100 100 1.8-4.4 612/3.0=70, 1922/3.0=62, 3.0/2683=61, 607/3.8=39...(18) HE21 GLN 89 - HD2 LYS 76 far 0 58 0 - 9.8-30.0 Reference assignment not found: H LYS 76 - HD3 LYS 76 Violated in 9 structures by 0.05 A. Peak 2681 from c13no.peaks (7.12, 1.68, 26.01 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.90: * HD2 HIS 75 + HG3 LYS 76 OK 90 90 100 100 2.0-4.7 217/1.8=98, 260=69, 1964/169=66, 615/1922=53...(9) QD TYR 87 - HG3 LYS 76 far 0 91 0 - 8.4-21.3 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 2 assignments used, quality = 0.78: HA LYS 73 + HD2 LYS 76 OK 65 88 98 76 2.0-5.3 1537/2680=53, 2282/3.0=25, 2282/1.8=18, 825/6.3=9...(6) HA LYS 77 + HD2 LYS 76 OK 39 88 45 99 2.6-6.8 203/3.0=65, 2312/2680=49, 4.9/2683=44, ~2261=35...(12) Reference assignment not found: HA LYS 73 - HD3 LYS 76 Violated in 0 structures by 0.00 A. Peak 2683 from c13no.peaks (3.71, 1.63, 29.57 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.72: HA LYS 76 + HD2 LYS 76 OK 72 72 100 100 4.1-4.6 169/3.0=78, 170/3.0=78, 5.0=74, 3.0/2680=66...(17) Reference assignment not found: HA LYS 76 - HD3 LYS 76 Violated in 7 structures by 0.02 A. Peak 2684 from c13no.peaks (8.30, 1.72, 29.57 ppm; 4.45 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 77 + HD3 LYS 77 OK 100 100 100 100 4.0-5.2 830/3.0=67, 3.0/2691=66, 1932/3.0=65, 833/2685=52...(11) H LYS 77 + HD3 LYS 76 OK 42 55 78 99 3.6-5.8 2261/3.0=66, 1923/3.0=56, 1926/3.0=50, 6.3=34...(12) H LYS 77 - HD3 LYS 80 poor 15 66 23 - 4.2-8.3 HE1 HIS 75 - HD3 LYS 67 far 7 73 10 - 3.0-11.8 HE1 HIS 75 - HD3 LYS 76 far 1 50 3 - 3.3-10.2 H LYS 77 - HD3 LYS 67 far 0 78 0 - 5.9-13.0 H SER 63 - HD3 LYS 67 far 0 41 0 - 7.3-9.9 HE1 HIS 75 - HD3 LYS 80 far 0 61 0 - 7.9-12.9 H SER 63 - HD3 LYS 76 far 0 27 0 - 9.2-19.5 H SER 63 - HD3 LYS 80 far 0 33 0 - 9.5-24.8 Violated in 3 structures by 0.01 A. Peak 2685 from c13no.peaks (4.40, 1.72, 29.57 ppm; 3.99 A): 1 out of 15 assignments used, quality = 0.35: * HA ASP 74 + HD3 LYS 77 OK 35 100 78 45 2.0-5.0 833/2684=26, ~320=25 HA ARG 71 - HD3 LYS 67 far 4 45 10 - 4.0-9.6 HA ARG 71 - HD3 LYS 76 far 2 30 8 - 4.1-10.8 HA PRO 86 - HD3 LYS 80 far 2 65 3 - 4.3-15.2 HA SER 83 - HD3 LYS 80 far 2 64 3 - 3.5-8.8 HA ASP 74 - HD3 LYS 76 far 0 55 0 - 5.0-7.5 HA ARG 71 - HD3 LYS 80 far 0 36 0 - 5.5-17.1 HA ASP 74 - HD3 LYS 67 far 0 79 0 - 6.8-14.3 HA PRO 86 - HD3 LYS 77 far 0 100 0 - 6.9-21.4 HA ASP 74 - HD3 LYS 80 far 0 66 0 - 7.2-11.2 HA GLU 90 - HD3 LYS 77 far 0 97 0 - 7.3-27.9 HA SER 83 - HD3 LYS 76 far 0 53 0 - 7.4-15.7 HA PRO 86 - HD3 LYS 76 far 0 55 0 - 8.1-21.2 HA ARG 71 - HD3 LYS 77 far 0 65 0 - 8.8-13.5 HA GLU 90 - HD3 LYS 80 far 0 62 0 - 9.2-25.2 Violated in 13 structures by 0.49 A. Peak 2686 from c13no.peaks (4.11, 1.72, 29.57 ppm; 3.95 A): 1 out of 17 assignments used, quality = 0.38: HA LYS 80 + HD3 LYS 80 OK 38 42 100 92 2.1-3.8 218=51, ~543=39, 216/3.0=21, 2585/1.8=15...(14) HA HIS 75 - HD3 LYS 67 far 2 77 3 - 3.8-12.6 HB THR 68 - HD3 LYS 67 far 0 43 0 - 5.0-8.4 HA ARG 78 - HD3 LYS 77 far 0 83 0 - 5.2-7.8 HA LYS 80 - HD3 LYS 76 far 0 34 0 - 5.3-10.8 HA ARG 78 - HD3 LYS 80 far 0 48 0 - 6.0-9.1 HA HIS 75 - HD3 LYS 76 far 0 54 0 - 6.2-8.1 HA HIS 75 - HD3 LYS 77 far 0 99 0 - 6.5-8.9 HA LYS 80 - HD3 LYS 77 far 0 73 0 - 7.0-10.4 HB THR 68 - HD3 LYS 76 far 0 28 0 - 7.0-16.1 HB THR 64 - HD3 LYS 67 far 0 43 0 - 7.3-9.2 HA HIS 75 - HD3 LYS 80 far 0 65 0 - 7.5-11.6 HA LYS 80 - HD3 LYS 67 far 0 51 0 - 7.5-17.4 HA ARG 78 - HD3 LYS 76 far 0 40 0 - 8.3-10.6 HA ARG 78 - HD3 LYS 67 far 0 59 0 - 8.6-17.9 HB THR 64 - HD3 LYS 76 far 0 28 0 - 9.0-19.4 HA ASP 62 - HD3 LYS 67 far 0 74 0 - 9.0-11.6 Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.99: * HG2 LYS 77 + HA LYS 77 OK 99 99 100 100 2.1-3.6 4.1=100 HB2 LEU 79 - HA LYS 77 far 0 74 0 - 5.1-7.4 HG2 ARG 78 - HA LYS 77 far 0 97 0 - 5.1-7.0 QB ALA 55 - HA LYS 77 far 0 99 0 - 7.7-15.0 Violated in 0 structures by 0.00 A. Peak 2691 from c13no.peaks (1.71, 4.03, 59.35 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.89: * HD3 LYS 77 + HA LYS 77 OK 89 99 95 95 2.4-5.4 3.0/2692=56, 5.3=36, 2684/3.0=32, 3.0/844=30...(9) HD3 LYS 80 - HA LYS 77 poor 13 99 38 36 3.4-6.8 2338/547=21, 3.8/2266=15, 3.8/2266=4 HD3 LYS 76 - HA LYS 77 far 11 74 15 - 4.1-7.5 HD3 LYS 67 - HA LYS 77 far 0 90 0 - 7.0-15.3 HG2 ARG 71 - HA LYS 77 far 0 76 0 - 8.7-15.9 HG3 ARG 94 - HA LYS 77 far 0 99 0 - 9.1-36.5 Violated in 8 structures by 0.19 A. Peak 2692 from c13no.peaks (1.57, 4.03, 59.35 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: * HG3 LYS 77 + HA LYS 77 OK 99 99 100 100 2.0-3.8 4.1=85, 830/3.0=56, 3.0/2691=52, 1.8/844=40...(13) HB2 LEU 82 - HA LYS 77 far 0 69 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2693 from c13no.peaks (7.57, 1.67, 25.34 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 70 + HG3 LYS 73 far 0 100 0 - 7.4-12.0 H HIS 69 + HG3 LYS 73 far 0 82 0 - 8.6-12.4 Violated in 20 structures by 4.10 A. Peak 2694 from c13no.peaks (7.57, 1.42, 25.29 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 81 + HG2 LYS 77 far 0 64 0 - 6.4-11.6 QE PHE 70 + HG2 LYS 77 far 0 100 0 - 7.5-13.4 Violated in 20 structures by 4.06 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 3 assignments used, quality = 0.99: * HA LYS 73 + HD3 LYS 73 OK 99 100 100 99 2.7-4.3 1440/1436=94, 5.0=66, 2282/3.0=39, ~408=27 HA3 GLY 97 - HD3 LYS 73 far 0 73 0 - 5.4-53.3 HA LYS 77 - HD3 LYS 73 far 0 100 0 - 6.6-9.3 Violated in 2 structures by 0.00 A. Peak 2700 from c13no.peaks (1.91, 1.67, 25.40 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 73 + HG3 LYS 73 OK 100 100 100 100 2.7-2.9 2.9=100 HB3 LYS 67 - HG3 LYS 73 far 0 90 0 - 4.8-13.3 HB3 HIS 75 - HG3 LYS 73 far 0 78 0 - 5.5-8.3 HB3 LYS 77 - HG3 LYS 73 far 0 100 0 - 5.6-9.2 HB3 LYS 76 - HG3 LYS 73 far 0 96 0 - 5.7-7.4 HB2 ARG 78 - HG3 LYS 73 far 0 82 0 - 8.9-11.8 HB2 LYS 80 - HG3 LYS 73 far 0 100 0 - 9.3-12.7 HB3 LYS 80 - HG3 LYS 73 far 0 100 0 - 9.7-14.3 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 2 assignments used, quality = 1.00: * HA LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.0-3.8 2692=100, 3.0/830=58, 2691/3.0=53, 844/1.8=41...(13) HA LYS 73 + HG3 LYS 77 OK 46 100 53 87 3.8-6.8 2187/1.8=73, 3.6/320=37, 825/830=13, 2184/7.8=12 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (1.00, 3.29, 29.89 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.67: * HB2 LEU 66 + HB2 HIS 51 OK 67 69 98 99 2.8-5.4 1.8/2705=73, 3.0/2482=66, ~1896=54, ~2031=50...(6) QG2 ILE 61 - HB2 HIS 51 far 1 52 3 - 5.3-7.5 QD1 LEU 54 - HB2 HIS 51 far 0 52 0 - 8.2-12.0 Violated in 7 structures by 0.19 A. Peak 2704 from c13no.peaks (1.01, 2.56, 43.16 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 66 + HB2 PHE 60 OK 96 96 100 100 2.0-5.6 3.0/1895=81, 3.1/2281=70, ~110=69, 713/2275=64...(14) QG2 ILE 61 + HB2 PHE 60 OK 83 83 100 100 3.5-4.9 4.0/461=74, 878/881=72, 2635/1.8=68, 2628/3.0=63...(12) 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 5 assignments used, quality = 0.80: * HB3 LEU 66 + HB2 HIS 51 OK 80 84 95 100 2.8-6.3 1.8/2703=85, 3.0/2482=71, ~1896=59, ~2031=55...(6) HB3 LYS 67 - HB2 HIS 51 far 0 59 0 - 6.4-9.7 HB3 LEU 54 - HB2 HIS 51 far 0 76 0 - 9.1-12.9 HB2 GLU 40 - HB2 HIS 51 far 0 54 0 - 9.4-16.7 HB3 LYS 76 - HB2 HIS 51 far 0 48 0 - 9.5-19.3 Violated in 1 structures by 0.07 A. Peak 2707 from c13no.peaks (0.28, 2.69, 29.89 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.84: * QD1 LEU 66 + HB3 HIS 51 OK 84 84 100 100 1.9-5.2 2.1/2031=96, ~2482=73, ~1897=64, ~2703=59...(11) Violated in 0 structures by 0.00 A. Peak 2708 from c13no.peaks (0.77, 3.81, 60.97 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.90: * QD2 LEU 66 + HA SER 63 OK 90 90 100 100 1.9-3.3 2.1/1647=97, 3.1/1965=90, 2.1/2383=86, 3.1/1966=83...(11) 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 3 assignments used, quality = 0.77: * QE PHE 70 + HE1 HIS 75 OK 77 100 80 96 2.6-6.1 135=92, 2.2/43=56 H HIS 69 - HE1 HIS 75 far 0 78 0 - 5.9-10.8 H ARG 78 - HE1 HIS 75 far 0 60 0 - 6.5-8.0 Violated in 8 structures by 0.42 A. Peak 43 from c13noar.peaks (6.54, 8.29, 141.66 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.82: * QD PHE 70 + HE1 HIS 75 OK 82 87 98 97 3.3-4.1 169=85, 2.2/42=79, 287/4.2=11 Violated in 2 structures by 0.01 A. Peak 44 from c13noar.peaks (1.42, 8.29, 141.66 ppm; 3.38 A): 0 out of 5 assignments used, quality = 0.00: ! QB ALA 55 - HE1 HIS 75 lone 0 95 33 0 2.9-9.8 HG2 ARG 78 - HE1 HIS 75 far 0 89 0 - 6.2-9.0 QB ALA 57 - HE1 HIS 75 far 0 87 0 - 6.9-14.6 HG2 LYS 77 - HE1 HIS 75 far 0 99 0 - 8.4-11.5 HB3 ARG 52 - HE1 HIS 75 far 0 81 0 - 9.9-14.6 Violated in 16 structures by 1.74 A. Peak 45 from c13noar.peaks (0.72, 8.29, 141.66 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.72: * QD2 LEU 79 + HE1 HIS 75 OK 72 89 90 90 2.5-5.5 2.1/46=82, 265/4.2=44 Violated in 10 structures by 0.48 A. Peak 46 from c13noar.peaks (0.61, 8.29, 141.66 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.64: * QD1 LEU 79 + HE1 HIS 75 OK 64 90 90 79 2.5-4.5 2.1/45=61, 2202=26, 2624/4.2=24, 2203/7.5=4 Violated in 10 structures by 0.62 A. Peak 48 from c13noar.peaks (5.88, 8.35, 140.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.37: * HZ PHE 60 + HE1 HIS 69 OK 37 97 65 59 3.6-6.6 188/5.3=40, 187/5.3=17, 187/323=12, 1530/1528=6 Violated in 16 structures by 0.80 A. Peak 50 from c13noar.peaks (4.09, 8.35, 140.00 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 75 + HE1 HIS 69 far 0 78 0 - 5.8-15.3 Violated in 20 structures by 7.14 A. Peak 51 from c13noar.peaks (3.21, 8.35, 140.00 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 71 + HE1 HIS 69 far 0 68 0 - 6.3-11.4 HD3 ARG 78 + HE1 HIS 69 far 0 98 0 - 6.8-19.9 Reference assignment not found: HB3 CYS 56 - HE1 HIS 69 Violated in 20 structures by 4.57 A. Peak 54 from c13noar.peaks (1.87, 8.35, 140.00 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 71 + HE1 HIS 69 far 0 73 0 - 6.3-9.8 * HB3 HIS 75 + HE1 HIS 69 far 0 83 0 - 6.3-13.1 HB3 ARG 71 + HE1 HIS 69 far 0 100 0 - 7.5-10.6 HB3 LEU 54 + HE1 HIS 69 far 0 97 0 - 7.6-11.7 HB2 ARG 78 + HE1 HIS 69 far 0 78 0 - 8.7-18.7 HB3 LEU 66 + HE1 HIS 69 far 0 100 0 - 8.7-10.8 Violated in 20 structures by 2.67 A. Peak 55 from c13noar.peaks (3.90, 8.06, 138.53 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.83: * HB2 SER 63 + HE1 HIS 51 OK 83 97 98 88 2.4-3.9 1.8/56=57, 1969=47, 4.1/685=35, 3.0/56=20 Violated in 0 structures by 0.00 A. Peak 56 from c13noar.peaks (3.79, 8.06, 138.53 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.90: * HB3 SER 63 + HE1 HIS 51 OK 83 100 98 86 2.3-4.6 1.8/55=67, 1973=37, 4.1/685=30 HA SER 63 + HE1 HIS 51 OK 38 81 58 82 3.3-5.1 3.0/55=52, 3.0/1973=39, 3.0/685=37 HA LYS 67 - HE1 HIS 51 far 0 99 0 - 6.0-10.9 Violated in 3 structures by 0.04 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): 1 out of 2 assignments used, quality = 1.00: * HA TYR 59 + QD TYR 59 OK 100 100 100 100 2.6-3.2 3.7=100 HA PHE 60 - QD TYR 59 far 2 100 3 - 3.5-6.1 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 1 assignment used, quality = 0.99: * QE TYR 87 + QD TYR 87 OK 99 99 100 100 2.2-2.2 2.2=100 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 5 assignments used, quality = 0.99: * H SER 88 + QD TYR 87 OK 99 100 100 99 1.9-3.4 1810/2.5=82, 4.6=73, 3.6/76=63, 4.6/256=40...(7) H GLU 91 - QD TYR 87 far 0 96 0 - 5.8-10.2 H ALA 92 - QD TYR 87 far 0 93 0 - 6.2-14.0 H GLY 97 - QD TYR 87 far 0 96 0 - 6.4-27.1 H GLU 40 - QD TYR 87 far 0 68 0 - 9.7-41.4 Violated in 0 structures by 0.00 A. Peak 76 from c13noar.peaks (4.59, 7.11, 133.31 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: * HA TYR 87 + QD TYR 87 OK 96 99 100 96 2.5-3.7 3.7=78, 3.0/256=42, 3.6/75=37, ~250=24...(6) HA GLU 85 - QD TYR 87 far 17 100 18 - 2.5-9.0 Violated in 10 structures by 0.14 A. Peak 77 from c13noar.peaks (4.24, 7.11, 133.31 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 89 - QD TYR 87 poor 17 100 25 68 3.3-7.3 4.0/79=44, 6.3/75=25, 8.0/76=14, 8.8=10 HA VAL 84 - QD TYR 87 far 10 100 10 - 4.5-11.1 HA ALA 95 - QD TYR 87 far 0 99 0 - 6.4-22.9 HA ARG 94 - QD TYR 87 far 0 83 0 - 6.9-20.6 Violated in 18 structures by 1.48 A. Peak 78 from c13noar.peaks (3.05, 7.11, 133.31 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 87 + QD TYR 87 OK 100 100 100 100 2.3-2.6 2.5=100 HB3 PHE 41 - QD TYR 87 far 0 100 0 - 6.7-40.9 Violated in 0 structures by 0.00 A. Peak 79 from c13noar.peaks (2.39, 7.11, 133.31 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 89 - QD TYR 87 poor 18 97 28 68 3.2-8.2 4.0/77=56, 8.0/75=17, 65/7.5=10 HG2 GLN 89 - QD TYR 87 far 12 97 13 - 4.9-9.1 HG2 GLN 81 - QD TYR 87 far 2 96 3 - 3.3-16.0 Violated in 20 structures by 1.47 A. Peak 80 from c13noar.peaks (2.01, 7.11, 133.31 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.38: HB2 GLU 85 + QD TYR 87 OK 38 87 65 67 2.0-8.9 237/2.2=52, 7.3/256=15, 8.1/76=11, 8.7=9 HB3 GLU 90 - QD TYR 87 far 5 90 5 - 3.8-9.3 ! HB3 GLU 91 - QD TYR 87 far 0 71 0 - 8.3-13.3 HB3 GLU 40 - QD TYR 87 far 0 96 0 - 9.2-39.1 HG3 ARG 78 - QD TYR 87 far 0 76 0 - 9.4-20.4 Violated in 9 structures by 1.16 A. Peak 81 from c13noar.peaks (1.42, 7.11, 133.31 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 79 + QD TYR 87 far 0 65 0 - 7.4-18.0 HG2 ARG 78 + QD TYR 87 far 0 94 0 - 9.0-20.7 Violated in 20 structures by 9.57 A. Peak 82 from c13noar.peaks (0.97, 7.11, 133.31 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 84 + QD TYR 87 far 12 83 15 - 3.9-9.7 QD1 LEU 54 + QD TYR 87 far 0 99 0 - 7.3-23.8 Violated in 20 structures by 2.38 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 2 assignments used, quality = 0.98: * HA2 GLY 49 + QD TYR 59 OK 98 98 100 100 1.9-4.0 1.8/86=86, 219/2.2=72, ~220=48, 2083=48...(9) HA ILE 61 - QD TYR 59 far 0 97 0 - 5.3-7.1 Violated in 1 structures by 0.00 A. Peak 86 from c13noar.peaks (3.65, 7.03, 133.34 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.98: * HA3 GLY 49 + QD TYR 59 OK 98 100 100 98 2.0-3.8 1.8/85=60, 220/2.2=55, 2082=49, ~219=38...(8) Violated in 8 structures by 0.05 A. Peak 88 from c13noar.peaks (2.92, 7.03, 133.34 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.49: HD2 ARG 58 + QD TYR 59 OK 49 65 100 75 3.1-3.6 1773/2.5=55, 814/100=15, 246/3.7=13, ~1775=7...(7) HB2 CYS 53 - QD TYR 59 far 0 99 0 - 5.4-8.0 HB3 ASP 62 - QD TYR 59 far 0 97 0 - 9.3-11.0 Reference assignment not found: HB2 TYR 59 - QD TYR 59 Violated in 20 structures by 0.22 A. Peak 89 from c13noar.peaks (2.56, 7.03, 133.34 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.99: * HB3 TYR 59 + QD TYR 59 OK 99 99 100 100 2.3-2.7 2.5=100 HB2 PHE 60 - QD TYR 59 far 0 100 0 - 5.3-7.3 HB3 ASP 44 - QD TYR 59 far 0 100 0 - 6.6-9.4 HB2 HIS 69 - QD TYR 59 far 0 100 0 - 8.9-11.2 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 2 assignments used, quality = 0.74: * HB2 ARG 52 + QD TYR 59 OK 74 78 95 99 2.0-3.7 1.8/91=71, 223/2.2=57, ~224=42, 738/748=31...(11) HG LEU 50 - QD TYR 59 far 0 100 0 - 5.6-8.6 Violated in 3 structures by 0.00 A. Peak 91 from c13noar.peaks (1.43, 7.03, 133.34 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 52 + QD TYR 59 OK 99 100 100 99 2.6-3.7 1.8/90=76, 224/2.2=61, ~223=42, 739/748=32...(13) QB ALA 39 - QD TYR 59 far 0 97 0 - 6.6-13.5 QB ALA 55 - QD TYR 59 far 0 100 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 92 from c13noar.peaks (1.25, 7.03, 133.34 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.83: * HB3 LEU 45 + QD TYR 59 OK 65 100 65 100 3.0-6.1 1.8/94=71, 3.1/93=59, 2097/86=47, 3.1/2008=41...(13) HG2 ARG 52 + QD TYR 59 OK 51 89 58 100 2.0-5.5 2.9/90=67, 2.9/91=65, ~224=37, ~223=35...(15) HB2 LEU 50 - QD TYR 59 far 0 68 0 - 5.7-7.6 Violated in 3 structures by 0.04 A. Peak 93 from c13noar.peaks (0.60, 7.03, 133.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 45 + QD TYR 59 OK 86 93 93 99 2.0-4.7 228/2.2=73, 3.1/94=52, 2.1/2008=44, ~281=44...(9) QD1 LEU 79 - QD TYR 59 far 0 60 0 - 9.0-15.2 Reference assignment not found: QD2 LEU 45 - QD TYR 59 Violated in 7 structures by 0.30 A. Peak 94 from c13noar.peaks (0.89, 7.03, 133.34 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.93: * HB2 LEU 45 + QD TYR 59 OK 93 96 98 100 2.5-5.0 3.1/93=64, 1.8/92=45, 3.1/2008=45, ~228=39...(12) QD2 LEU 54 - QD TYR 59 far 0 100 0 - 5.6-7.7 QD2 LEU 82 - QD TYR 259 far 0 94 0 - 9.8-43.4 Violated in 6 structures by 0.10 A. Peak 95 from c13noar.peaks (4.11, 7.03, 133.34 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 47 + QD TYR 59 far 0 60 0 - 5.7-8.7 HA LEU 54 + QD TYR 59 far 0 81 0 - 6.4-8.5 HA ASP 62 + QD TYR 59 far 0 87 0 - 8.2-9.3 HA ALA 55 + QD TYR 59 far 0 73 0 - 9.4-11.5 Violated in 20 structures by 1.71 A. Peak 98 from c13noar.peaks (1.97, 7.03, 133.34 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.54: HG3 PRO 46 + QD TYR 59 OK 54 58 93 100 2.1-5.3 1769/2.5=75, 1766/2.5=73, 325/4.5=48, ~2547=44...(14) HG2 PRO 43 - QD TYR 59 far 0 60 0 - 6.5-12.4 HB ILE 61 - QD TYR 59 far 0 85 0 - 6.6-8.9 HB3 GLU 40 - QD TYR 59 far 0 81 0 - 7.3-13.5 Violated in 3 structures by 0.56 A. Peak 99 from c13noar.peaks (6.71, 7.03, 133.34 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.83: * QE TYR 59 + QD TYR 59 OK 83 83 100 100 2.2-2.2 2.2=100 QE PHE 60 - QD TYR 59 far 0 92 0 - 5.7-6.9 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 3 assignments used, quality = 1.00: * H TYR 59 + QD TYR 59 OK 100 100 100 100 2.1-3.3 2293/2.5=73, 815=71, 2291/2.5=66, 814/88=30...(12) HE1 HIS 69 - QD TYR 59 far 0 97 0 - 8.3-12.1 H SER 63 - QD TYR 59 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 101 from c13noar.peaks (6.75, 7.08, 132.29 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.89: * QE PHE 60 + QD PHE 60 OK 89 89 100 100 2.2-2.2 2.2=100 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 1 assignment used, quality = 0.98: * HZ PHE 60 + QD PHE 60 OK 98 98 100 100 3.8-3.8 3.8=100 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 2 assignments used, quality = 1.00: * HA PHE 60 + QD PHE 60 OK 100 100 100 100 1.9-3.2 3.7=100 HA TYR 59 + QD PHE 60 OK 92 100 100 92 2.6-4.0 3.6/315=58, 6.2=26, 6.0/111=25, 1700/2.5=23...(10) 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 0 99 0 - 5.2-7.3 HD3 ARG 71 + QD PHE 60 far 0 92 0 - 9.7-13.0 Violated in 20 structures by 2.08 A. Peak 106 from c13noar.peaks (3.09, 7.08, 132.29 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 60 + QD PHE 60 OK 100 100 100 100 2.3-2.6 2.5=100 HB3 PHE 70 - QD PHE 60 far 0 81 0 - 7.7-9.0 HE3 LYS 73 - QD PHE 60 far 0 71 0 - 9.7-18.7 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 3 assignments used, quality = 0.85: * HB3 ASN 65 + QD PHE 60 OK 81 83 98 100 1.9-3.5 2558=96, 1.8/2559=57, 3.9/116=40, 1523/888=29...(15) HB2 CYS 53 + QD PHE 60 OK 25 60 48 87 3.6-5.7 4.0/763=36, ~2246=35, 152/2.2=28, ~153=28...(8) HB3 ASP 74 - QD PHE 60 far 0 100 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 108 from c13noar.peaks (2.72, 7.08, 132.29 ppm; 3.64 A): 2 out of 2 assignments used, quality = 0.95: * HB2 ASN 65 + QD PHE 60 OK 93 96 100 98 2.0-3.4 1.8/2558=78, 3.9/116=40, 2559=39, 1699/2.5=31...(10) HB3 HIS 51 + QD PHE 60 OK 28 78 55 66 3.0-5.4 5.8/300=21, 2031/114=19, 1699/2.5=18, 2707/113=17...(7) Violated in 0 structures by 0.00 A. Peak 109 from c13noar.peaks (2.56, 7.08, 132.29 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 60 + QD PHE 60 OK 100 100 100 100 2.3-2.7 2.5=100 HB2 HIS 69 - QD PHE 60 far 7 100 8 - 3.6-5.9 HB3 TYR 59 - QD PHE 60 far 0 99 0 - 5.0-6.1 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 7 assignments used, quality = 1.00: * HB3 LEU 66 + QD PHE 60 OK 100 100 100 100 2.4-4.4 3.1/113=79, 3.0/114=66, 1.8/112=50, ~157=44...(17) HB3 LYS 67 - QD PHE 60 far 0 73 0 - 7.1-8.3 HB3 LEU 54 - QD PHE 60 far 0 95 0 - 8.1-10.1 HG3 ARG 71 - QD PHE 60 far 0 68 0 - 9.1-11.4 HB3 LYS 76 - QD PHE 60 far 0 60 0 - 9.2-16.4 HB3 HIS 75 - QD PHE 60 far 0 87 0 - 9.4-12.8 HB3 ARG 71 - QD PHE 60 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 111 from c13noar.peaks (1.32, 7.08, 132.29 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.89: HB3 ARG 58 + QD PHE 60 OK 89 95 98 97 3.4-4.7 ~277=56, 156/2.2=52, 278/3.8=47, ~2475=44...(8) HG13 ILE 61 - QD PHE 60 far 10 99 10 - 4.8-5.9 HB3 LEU 50 - QD PHE 60 far 0 100 0 - 6.8-9.6 HG LEU 45 - QD PHE 60 far 0 99 0 - 7.8-11.7 Violated in 9 structures by 0.08 A. Peak 112 from c13noar.peaks (1.00, 7.08, 132.29 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.85: * HB2 LEU 66 + QD PHE 60 OK 68 81 85 100 2.4-5.0 3.1/113=67, 1.8/110=63, 3.0/114=54, ~157=34...(18) QG2 ILE 61 + QD PHE 60 OK 52 60 93 93 3.7-4.7 4.0/994=41, 4.4/888=31, 1568/2558=26, 2635/2.5=24...(12) QD1 LEU 54 - QD PHE 60 far 0 76 0 - 8.3-9.7 Violated in 8 structures by 0.06 A. Peak 113 from c13noar.peaks (0.28, 7.08, 132.29 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD PHE 60 OK 100 100 100 100 1.8-3.9 1908=77, 158/2.2=54, 2.1/114=45, 3.1/110=35...(14) Violated in 2 structures by 0.04 A. Peak 114 from c13noar.peaks (0.94, 7.08, 132.29 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 66 + QD PHE 60 OK 99 99 100 100 1.9-4.1 2.1/113=90, 157/2.2=74, 2640=65, 1895/2.5=62...(20) HB2 ARG 58 - QD PHE 60 far 14 81 18 - 3.3-6.1 QD1 ILE 61 - QD PHE 60 far 2 100 3 - 4.1-6.3 QD1 LEU 50 - QD PHE 60 far 0 99 0 - 6.8-8.8 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 1 assignment used, quality = 0.55: * H PHE 60 + QD PHE 60 OK 55 57 100 95 2.2-3.3 4.5=66, 4.6/994=35, 319/2.2=33, 3.6/104=24...(11) 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 1 assignment used, quality = 0.36: * H ASN 65 + QD PHE 60 OK 36 65 63 88 3.9-5.2 3.9/2558=54, 3.9/2559=45, 7.3/110=16, 422/888=15...(7) Violated in 18 structures by 0.64 A. Peak 117 from c13noar.peaks (7.29, 7.16, 132.08 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 41 + QD PHE 41 OK 99 99 100 100 2.2-2.2 2.2=100 H LEU 50 - QD PHE 41 far 5 100 5 - 2.3-6.4 HZ PHE 41 - QD PHE 41 far 0 100 0 - 3.8-3.8 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 2 assignments used, quality = 0.85: * HA PHE 41 + QD PHE 41 OK 70 70 100 100 1.9-3.7 3.7=100 HA PRO 37 + QD PHE 41 OK 50 100 60 83 2.0-9.5 ~129=36, 2.3/124=35, 2.3/123=33, 404/6.8=19...(8) 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 2 assignments used, quality = 0.98: HA PRO 43 + QD PHE 41 OK 98 99 100 99 3.4-4.8 127/2.2=71, 142/3.8=52, 3.6/120=43, 5.9/505=29...(10) HA GLU 40 + QD PHE 41 OK 22 80 28 98 2.8-6.0 1612/2.4=70, 931/4.5=59, ~1618=35, 6.2=33...(8) Reference assignment not found: HA ALA 39 - QD PHE 41 Violated in 2 structures by 0.01 A. Peak 120 from c13noar.peaks (3.66, 7.16, 132.08 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.85: HD3 PRO 43 + QD PHE 41 OK 81 86 98 96 1.7-4.3 3.6/119=46, 1561/505=42, 2437/6.0=35, 630/123=32...(10) HA3 GLY 49 + QD PHE 41 OK 21 98 30 71 3.4-7.3 5.3/121=38, 6.4/125=28, 6.4/2507=26, 2081/2.2=8 Violated in 0 structures by 0.00 A. Peak 121 from c13noar.peaks (3.57, 7.16, 132.08 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.49: HA2 GLY 48 + QD PHE 41 OK 49 94 75 70 2.1-6.1 1560/505=41, 2659/2.2=22, 8.5/125=13, 8.5/2507=13...(6) Violated in 9 structures by 1.16 A. Peak 122 from c13noar.peaks (3.05, 7.16, 132.08 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.4=100 HB3 TYR 87 - QD PHE 41 far 0 98 0 - 8.8-39.6 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 3 assignments used, quality = 0.79: HB2 PRO 37 + QD PHE 41 OK 62 100 65 96 2.8-11.6 129/2.2=69, 1.8/124=48, 630/120=44, 2.3/118=33...(7) HB2 PRO 43 + QD PHE 41 OK 45 68 68 99 3.3-6.3 2.3/119=59, 145/3.8=51, 3.0/120=50, ~127=49...(9) HG3 GLU 85 - QD PHE 241 far 0 100 0 - 9.1-73.1 Violated in 9 structures by 0.42 A. Peak 124 from c13noar.peaks (1.99, 7.16, 132.08 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.72: HB3 PRO 37 + QD PHE 41 OK 58 100 68 86 3.3-11.7 ~129=55, 1.8/123=47, 2.3/118=35, ~1063=6 HB3 GLU 40 + QD PHE 41 OK 33 98 38 89 4.0-7.3 934/4.5=52, ~1612=39, 6.6=31, 277/7.1=24...(6) HG3 PRO 46 - QD PHE 41 far 0 72 0 - 5.8-11.0 HB ILE 61 - QD PHE 41 far 0 99 0 - 5.9-12.5 Violated in 15 structures by 0.07 A. Peak 125 from c13noar.peaks (0.94, 7.16, 132.08 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.97: * QD1 LEU 50 + QD PHE 41 OK 97 100 98 100 1.9-4.2 2510=82, 279/2.2=55, 1610/2.4=53, 2.1/2507=53...(10) QD1 ILE 61 - QD PHE 41 far 0 100 0 - 7.1-12.1 Violated in 4 structures by 0.04 A. Peak 126 from c13noar.peaks (6.74, 7.30, 131.81 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 60 + QE PHE 41 far 0 95 0 - 9.6-14.8 Violated in 20 structures by 8.92 A. Peak 127 from c13noar.peaks (4.26, 7.30, 131.81 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 43 + QE PHE 41 OK 95 99 98 98 2.0-3.8 142/2.2=60, 119/2.2=49, ~145=38, 2.3/2662=30...(11) Reference assignment not found: HA ALA 39 - QE PHE 41 Violated in 0 structures by 0.00 A. Peak 128 from c13noar.peaks (3.05, 7.30, 131.81 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.91: * HB3 PHE 41 + QE PHE 41 OK 91 100 100 91 4.4-4.5 1616=75, 2107/279=29, 930/6.5=22, 500/6.7=20...(6) Violated in 20 structures by 0.48 A. Peak 129 from c13noar.peaks (2.31, 7.30, 131.81 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.50: HB2 PRO 37 + QE PHE 41 OK 50 99 70 71 2.9-12.5 123/2.2=39, ~124=31, ~118=20, 630/8.8=12 HG3 GLU 85 - QE PHE 241 far 0 99 0 - 8.6-72.1 Violated in 10 structures by 2.55 A. Peak 130 from c13noar.peaks (7.36, 7.57, 131.75 ppm; 3.36 A): 0 out of 1 assignment used, quality = 0.00: H ASP 62 + QE PHE 70 far 0 60 0 - 8.4-9.5 Violated in 20 structures by 5.83 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 = 0.94: * HA CYS 53 + QE PHE 70 OK 94 99 100 95 2.1-3.8 3.0/136=64, 1899/141=49, 3.0/2248=46, 2643/139=34...(6) Violated in 0 structures by 0.00 A. Peak 134 from c13noar.peaks (3.79, 7.57, 131.75 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 67 + QE PHE 70 OK 98 100 100 98 3.3-4.5 1979/2.2=69, 2189/4.4=43, 1987=39, ~575=31...(11) * HA PHE 70 + QE PHE 70 OK 91 95 100 96 4.2-4.6 1512/2.2=74, 296/295=38, 5.6=37, ~243=35...(8) HA SER 63 - QE PHE 70 far 4 87 5 - 4.8-6.8 HB3 SER 63 - QE PHE 70 far 0 100 0 - 5.4-8.9 HA THR 68 - QE PHE 70 far 0 83 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 135 from c13noar.peaks (8.29, 7.57, 131.75 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.80: * HE1 HIS 75 + QE PHE 70 OK 80 100 80 100 2.6-6.1 42=100, 43/2.2=59 H LYS 77 - QE PHE 70 far 0 100 0 - 6.7-11.0 Violated in 8 structures by 0.38 A. Peak 136 from c13noar.peaks (2.76, 7.57, 131.75 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.90: * HB3 CYS 53 + QE PHE 70 OK 90 92 100 98 2.0-4.2 3.0/133=59, 1.8/2248=50, 2239/141=47, 2251=43...(8) HB2 ASP 74 - QE PHE 70 far 0 100 0 - 5.1-11.6 HB2 ASN 65 - QE PHE 70 far 0 71 0 - 7.4-9.6 Violated in 1 structures by 0.02 A. Peak 138 from c13noar.peaks (1.45, 7.57, 131.75 ppm; 4.40 A): 2 out of 9 assignments used, quality = 0.47: QB ALA 55 + QE PHE 70 OK 33 83 98 41 1.9-5.3 7.8/133=18, 8.2/136=15, 8.2/2248=15 HG3 LYS 67 + QE PHE 70 OK 21 76 40 69 3.9-7.3 162/134=30, 568/573=23, 7.7/141=19, 7.7/140=19 HB2 LEU 79 - QE PHE 70 far 0 100 0 - 6.2-11.6 HB3 ARG 52 - QE PHE 70 far 0 96 0 - 6.6-8.1 HG2 ARG 78 - QE PHE 70 far 0 90 0 - 7.0-11.3 HD2 LYS 80 - QE PHE 70 far 0 63 0 - 7.1-13.9 HG2 LYS 80 - QE PHE 70 far 0 87 0 - 7.4-14.8 HG2 LYS 77 - QE PHE 70 far 0 71 0 - 7.5-13.4 HG3 LYS 80 - QE PHE 70 far 0 76 0 - 8.1-15.4 Violated in 1 structures by 0.04 A. Peak 139 from c13noar.peaks (0.93, 7.57, 131.75 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.97: * HG LEU 66 + QE PHE 70 OK 97 100 98 100 2.2-4.7 1902=93, 2.1/141=69, 1901/2.2=63, 2.1/140=60...(14) QD2 LEU 82 - QE PHE 70 far 0 74 0 - 8.8-13.3 QD1 ILE 61 - QE PHE 70 far 0 99 0 - 9.4-11.7 QD1 LEU 50 - QE PHE 70 far 0 100 0 - 9.8-11.1 QG2 VAL 84 - QE PHE 70 far 0 78 0 - 9.9-16.8 Violated in 6 structures by 0.25 A. Peak 140 from c13noar.peaks (0.77, 7.57, 131.75 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 66 + QE PHE 70 OK 96 96 100 100 1.9-4.4 2.1/141=81, 2.1/139=80, ~160=49, ~2621=48...(11) Violated in 1 structures by 0.01 A. Peak 141 from c13noar.peaks (0.27, 7.57, 131.75 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QE PHE 70 OK 100 100 100 100 1.8-3.0 2.1/139=69, 160/2.2=64, 2.1/140=60, 2618=56...(16) 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 2 assignments used, quality = 0.95: HA PRO 43 + HZ PHE 41 OK 95 100 98 98 2.1-5.0 127/2.2=71, 2.3/145=67, 119/3.8=44, 2041=25...(7) HA GLU 40 - HZ PHE 41 far 0 81 0 - 6.1-10.1 Reference assignment not found: HA ALA 39 - HZ PHE 41 Violated in 2 structures by 0.04 A. Peak 143 from c13noar.peaks (3.22, 7.29, 131.04 ppm; 4.61 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 46 + HZ PHE 41 far 0 76 0 - 7.6-13.4 Violated in 20 structures by 5.33 A. Peak 144 from c13noar.peaks (2.86, 7.29, 131.04 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASN 38 + HZ PHE 41 far 2 65 3 - 4.7-14.4 Violated in 20 structures by 6.65 A. Peak 145 from c13noar.peaks (2.33, 7.29, 131.04 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.66: HB2 PRO 43 + HZ PHE 41 OK 66 81 83 99 2.1-6.7 2.3/142=75, ~127=51, 2662/2.2=39, 2662=34...(8) HB2 PRO 37 - HZ PHE 41 far 15 98 15 - 4.3-14.8 Violated in 8 structures by 0.39 A. Peak 146 from c13noar.peaks (6.88, 6.72, 130.65 ppm; 3.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 147 from c13noar.peaks (7.08, 6.72, 130.65 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 60 + QE PHE 60 OK 99 99 100 100 2.2-2.2 2.2=100 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 2 assignments used, quality = 0.00: * H LEU 66 + QE PHE 60 far 10 58 18 - 4.0-5.2 H ARG 71 + QE PHE 60 far 0 89 0 - 6.7-8.1 Violated in 20 structures by 1.05 A. Peak 149 from c13noar.peaks (7.32, 6.72, 130.65 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 41 + QE PHE 60 far 0 71 0 - 9.6-14.8 Violated in 20 structures by 9.33 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 2 assignments used, quality = 0.91: HB3 PHE 60 + QE PHE 60 OK 91 92 100 100 4.4-4.5 4.4=97, 1.8/154=47, 1878/158=40, 3.9/319=28...(10) HE3 LYS 73 - QE PHE 60 far 0 94 0 - 7.7-17.6 Violated in 20 structures by 0.04 A. Peak 152 from c13noar.peaks (2.92, 6.72, 130.65 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.95: * HB2 CYS 53 + QE PHE 60 OK 95 99 100 95 1.9-3.6 1.8/153=46, 2235/158=34, 753/758=33, ~255=32...(12) HD2 ARG 58 - QE PHE 60 far 2 74 3 - 4.5-6.2 HB3 ASP 62 - QE PHE 60 far 0 98 0 - 7.4-9.2 HB3 ASP 74 - QE PHE 60 far 0 64 0 - 8.1-16.2 Violated in 0 structures by 0.00 A. Peak 153 from c13noar.peaks (2.76, 6.72, 130.65 ppm; 3.68 A): 2 out of 3 assignments used, quality = 0.95: * HB3 CYS 53 + QE PHE 60 OK 91 93 100 98 1.9-3.6 1.8/152=76, 2239/158=38, 754/758=34, 2246=26...(12) HB2 ASN 65 + QE PHE 60 OK 48 64 85 89 3.1-4.5 2559/2.2=52, ~2558=46, ~107=34, 6.6/158=17...(6) HB2 ASP 74 - QE PHE 60 far 0 99 0 - 8.2-15.8 Violated in 0 structures by 0.00 A. Peak 154 from c13noar.peaks (2.56, 6.72, 130.65 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 60 + QE PHE 60 OK 97 99 100 99 4.4-4.5 4.4=73, 1.8/151=65, 1895/157=39, 2281/158=34...(12) * HB2 HIS 69 + QE PHE 60 OK 82 99 100 83 2.0-3.8 188/2.2=55, 1.8/1942=25, 1898/158=21, 1946=21 HB3 TYR 59 - QE PHE 60 far 0 96 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 156 from c13noar.peaks (1.33, 6.72, 130.65 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.99: * HB3 ARG 58 + QE PHE 60 OK 98 99 100 99 2.4-3.8 1.8/277=77, 278/2.2=55, 111/2.2=52, 4.0/663=34...(11) HG3 ARG 58 + QE PHE 60 OK 24 66 38 97 3.9-5.6 3.0/277=61, ~111=33, ~278=31, 5.0/663=28...(10) HG13 ILE 61 - QE PHE 60 far 0 97 0 - 6.9-8.0 HB3 LEU 50 - QE PHE 60 far 0 85 0 - 8.8-11.4 HG LEU 45 - QE PHE 60 far 0 76 0 - 8.9-13.3 HG LEU 79 - QE PHE 60 far 0 76 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 157 from c13noar.peaks (0.93, 6.72, 130.65 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.93: * HG LEU 66 + QE PHE 60 OK 93 99 95 99 2.3-5.0 2.1/158=70, 114/2.2=55, ~113=46, ~1908=43...(12) QD1 ILE 61 - QE PHE 60 far 0 97 0 - 5.9-8.0 QD1 LEU 50 - QE PHE 60 far 0 99 0 - 8.6-10.5 Violated in 10 structures by 0.14 A. Peak 158 from c13noar.peaks (0.28, 6.72, 130.65 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 66 + QE PHE 60 OK 99 99 100 100 2.0-4.3 113/2.2=78, 2.1/157=68, 1907=66, 2235/152=40...(14) Violated in 2 structures by 0.05 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 1.9-4.2 2621=82, 141/2.2=71, 2.1/292=66, ~139=43...(9) Violated in 5 structures by 0.17 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 2.2-3.7 173=75, 295/2.2=50, 1905/256=32, 296/3.7=31...(8) Violated in 2 structures by 0.00 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 2 assignments used, quality = 0.00: H LEU 66 + QD PHE 70 far 0 97 0 - 5.7-6.8 H ARG 58 + QD PHE 70 far 0 63 0 - 7.8-8.9 Violated in 20 structures by 2.54 A. Peak 167 from c13noar.peaks (7.57, 6.53, 129.62 ppm; 2.73 A): 1 out of 2 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 far 0 85 0 - 3.6-4.9 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 2 assignments used, quality = 0.94: * HE1 HIS 75 + QD PHE 70 OK 94 98 98 98 3.3-4.1 43=85, 42/2.2=77, 4.2/287=42 H LYS 77 - QD PHE 70 far 0 100 0 - 6.1-9.2 Violated in 2 structures by 0.01 A. Peak 170 from c13noar.peaks (3.79, 6.53, 129.62 ppm; 2.89 A): 2 out of 5 assignments used, quality = 0.97: HA LYS 67 + QD PHE 70 OK 86 99 100 87 1.9-3.4 2189/2.4=34, 1979=25, 261/287=24, 3.0/575=21...(13) HA PHE 70 + QD PHE 70 OK 77 90 100 85 1.9-3.0 3.7=47, 3.0/243=27, 296/173=20, 134/2.2=16...(11) HA THR 68 - QD PHE 70 far 0 76 0 - 5.5-6.4 HA SER 63 - QD PHE 70 far 0 81 0 - 5.9-7.5 HB3 SER 63 - QD PHE 70 far 0 100 0 - 6.5-9.4 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 3 assignments used, quality = 0.69: * HG LEU 66 + QD PHE 70 OK 69 98 70 100 3.5-6.1 139/2.2=83, 2.1/256=71, 292/3.8=57, ~141=54...(11) QD2 LEU 82 - QD PHE 70 far 0 86 0 - 8.5-12.2 QD1 ILE 61 - QD PHE 70 far 0 95 0 - 9.5-11.8 Violated in 15 structures by 0.82 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 2.2-3.7 164=84, 2.2/295=56, 3.7/296=39, 256/182=35...(8) Violated in 0 structures by 0.00 A. Peak 176 from c13noar.peaks (7.57, 6.20, 128.10 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 70 + HD2 HIS 69 OK 100 100 100 100 2.1-4.4 295=89, 2.2/173=79, 141/182=54, 136/180=41...(7) H HIS 69 + HD2 HIS 69 OK 82 85 98 99 4.4-4.9 495=65, 482/4.0=57, 483/4.0=55, 494/182=40...(11) 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 4 assignments used, quality = 0.91: HB3 HIS 69 + HD2 HIS 69 OK 71 73 100 97 2.7-3.9 4.0=89, 4.0/495=32, 272/173=26, 4.5/1524=22...(8) * HB2 CYS 53 + HD2 HIS 69 OK 69 100 73 95 2.2-5.4 1.8/180=71, 2241=47, 2235/182=38, 2248/295=28...(6) HD2 ARG 58 - HD2 HIS 69 far 0 89 0 - 7.8-11.0 HB2 TYR 59 - HD2 HIS 69 far 0 73 0 - 10.0-12.9 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 2 assignments used, quality = 0.89: * HB3 CYS 53 + HD2 HIS 69 OK 89 100 95 93 2.2-4.4 2245=61, 1.8/2241=48, 2239/182=45, 136/295=33...(6) HB2 ASP 74 - HD2 HIS 69 far 0 97 0 - 5.2-13.6 Violated in 5 structures by 0.25 A. Peak 181 from c13noar.peaks (2.56, 6.20, 128.10 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 69 + HD2 HIS 69 OK 100 100 100 100 2.9-4.0 4.0=100 HB2 PHE 60 - HD2 HIS 69 far 0 100 0 - 7.0-10.3 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 1 assignment used, quality = 0.78: * QD1 LEU 66 + HD2 HIS 69 OK 78 100 80 98 2.9-6.2 1905=67, 2239/180=46, 141/295=45, 256/173=41...(9) Violated in 10 structures by 0.66 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 5 assignments used, quality = 0.98: * HB2 CYS 53 + HZ PHE 60 OK 95 98 98 99 2.0-5.1 152/2.2=88, 1.8/255=75, ~2246=53, ~153=41...(7) HB3 HIS 69 + HZ PHE 60 OK 67 69 100 96 2.5-4.0 1.8/188=74, 1942/2.2=46, ~1946=41, 5.3/48=36...(6) HD2 ARG 58 - HZ PHE 60 far 2 84 3 - 4.9-7.4 HB2 TYR 59 - HZ PHE 60 far 0 69 0 - 7.4-9.0 HB3 ASP 62 - HZ PHE 60 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 188 from c13noar.peaks (2.55, 5.88, 128.39 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.88: HB2 HIS 69 + HZ PHE 60 OK 88 97 100 91 2.2-3.9 1946/2.2=56, ~1942=49, 5.3/48=39, 1.8/187=34 HB2 PHE 60 - HZ PHE 60 far 0 94 0 - 5.8-5.8 HB3 TYR 59 - HZ PHE 60 far 0 88 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 189 from c13noar.peaks (4.18, 6.95, 120.58 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 50 + HD2 HIS 51 far 2 40 5 - 4.5-6.8 HA3 GLY 47 + HD2 HIS 51 far 2 67 3 - 3.9-10.9 Violated in 20 structures by 1.83 A. Peak 190 from c13noar.peaks (4.07, 6.95, 120.34 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.32: HA ASP 62 + HD2 HIS 51 OK 32 68 88 55 1.9-4.9 2144=34, 2.9/1334=31 HA2 GLY 47 - HD2 HIS 51 far 0 92 0 - 4.6-10.9 Violated in 5 structures by 0.70 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 2.7-3.8 4.0=80, 1.8/192=67, 430/283=37, 6.7/320=14 Violated in 6 structures by 0.03 A. Peak 192 from c13noar.peaks (2.68, 6.95, 120.34 ppm; 3.92 A): 1 out of 2 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 251 far 0 68 0 - 9.4-60.2 Violated in 2 structures by 0.00 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 1 assignment used, quality = 0.89: * HB3 PHE 70 + HD2 HIS 75 OK 89 100 95 94 3.3-4.3 2.4/287=53, 3.0/2456=41, 1506/202=40, 2622=37...(6) Violated in 17 structures by 0.17 A. Peak 202 from c13noar.peaks (2.96, 7.12, 120.18 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.98: HB2 HIS 75 + HD2 HIS 75 OK 98 100 100 98 2.7-3.6 4.0=77, 1.8/214=64, 1506/201=46, 517/5.7=24...(8) HE3 LYS 67 - HD2 HIS 75 far 12 93 13 - 3.2-11.1 HE3 LYS 76 - HD2 HIS 75 far 0 100 0 - 5.8-7.1 HG SER 63 - HD2 HIS 75 far 0 100 0 - 6.4-12.8 HB3 HIS 69 - HD2 HIS 75 far 0 97 0 - 6.5-9.4 HE3 LYS 80 - HD2 HIS 75 far 0 80 0 - 7.0-12.7 Violated in 0 structures by 0.00 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 7 assignments used, quality = 0.80: * HB3 HIS 75 + HD2 HIS 75 OK 80 80 100 100 2.7-3.9 4.0=100 HB3 LYS 67 - HD2 HIS 75 far 11 65 18 - 3.6-8.7 HB2 ARG 78 - HD2 HIS 75 far 0 75 0 - 5.3-8.1 HB3 ARG 71 - HD2 HIS 75 far 0 100 0 - 5.9-8.9 HG3 ARG 71 - HD2 HIS 75 far 0 75 0 - 6.0-9.3 HB3 LEU 54 - HD2 HIS 75 far 0 97 0 - 6.0-14.0 HB3 LEU 66 - HD2 HIS 75 far 0 100 0 - 7.4-11.4 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 5 assignments used, quality = 0.92: * HG2 LYS 76 + HD2 HIS 75 OK 92 96 100 96 3.0-4.6 1.8/260=66, 2407=54, 170/1964=38, 612/615=29...(8) HG3 LYS 67 - HD2 HIS 75 poor 16 80 20 - 2.8-9.5 HD2 LYS 80 - HD2 HIS 75 far 0 90 0 - 6.8-11.2 HG2 LYS 80 - HD2 HIS 75 far 0 68 0 - 7.0-11.5 HG3 LYS 80 - HD2 HIS 75 far 0 80 0 - 7.7-11.7 Violated in 12 structures by 0.08 A. Peak 218 from c13noar.peaks (7.04, 6.70, 118.28 ppm; 2.50 A): 1 out of 1 assignment used, quality = 0.99: * QD TYR 59 + QE TYR 59 OK 99 99 100 100 2.2-2.2 2.2=100 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 2 assignments used, quality = 0.90: * HA2 GLY 49 + QE TYR 59 OK 90 90 100 99 2.0-3.9 1.8/220=72, 85/2.2=63, ~86=48, 2079=43...(7) HA ILE 61 - QE TYR 59 far 2 89 3 - 4.0-9.2 Violated in 1 structures by 0.01 A. Peak 220 from c13noar.peaks (3.64, 6.70, 118.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.94: * HA3 GLY 49 + QE TYR 59 OK 94 95 100 100 2.2-4.3 1.8/219=77, 86/2.2=73, 2080=53, ~85=45...(7) Violated in 3 structures by 0.03 A. Peak 221 from c13noar.peaks (2.99, 6.70, 118.28 ppm; 3.60 A): 2 out of 2 assignments used, quality = 0.92: * HD3 ARG 52 + QE TYR 59 OK 82 98 90 92 2.2-4.7 1.8/2125=52, 1879=44, 3.6/224=44, 3.6/223=41 HD2 ARG 52 + QE TYR 59 OK 58 68 93 92 2.0-4.7 1.8/1879=49, 3.6/224=44, 2125=44, 3.6/223=41 Violated in 0 structures by 0.00 A. Peak 222 from c13noar.peaks (2.95, 6.70, 118.28 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.93: HB2 TYR 59 + QE TYR 59 OK 75 99 100 76 4.4-4.4 4.4=59, 2291/6.4=18, 1767/223=15, 1207/224=12 * HD2 ARG 52 + QE TYR 59 OK 74 85 93 94 2.0-4.7 2125=53, 1.8/1879=52, 3.6/224=47, 3.6/223=44 HD2 ARG 58 - QE TYR 59 far 0 100 0 - 5.1-5.7 HB2 CYS 53 - QE TYR 59 far 0 81 0 - 5.9-9.3 HB3 ASP 62 - QE TYR 59 far 0 89 0 - 8.6-13.0 Violated in 8 structures by 0.06 A. Peak 223 from c13noar.peaks (1.58, 6.70, 118.28 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.57: * HB2 ARG 52 + QE TYR 59 OK 57 60 95 100 3.0-4.5 1.8/224=82, 90/2.2=77, ~91=52, 3.6/2125=46...(10) HG LEU 50 - QE TYR 59 far 0 100 0 - 5.3-9.3 HB2 LEU 82 - QE TYR 259 far 0 89 0 - 9.3-71.1 Violated in 5 structures by 0.05 A. Peak 224 from c13noar.peaks (1.42, 6.70, 118.28 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.85: * HB3 ARG 52 + QE TYR 59 OK 85 90 95 99 2.7-4.6 1.8/223=68, 91/2.2=63, ~90=47, 3.6/2125=41...(9) QB ALA 57 - QE TYR 59 poor 17 76 23 - 3.9-5.9 QB ALA 39 - QE TYR 59 far 0 100 0 - 4.9-13.1 QB ALA 55 - QE TYR 59 far 0 99 0 - 7.1-10.7 Violated in 15 structures by 0.17 A. Peak 228 from c13noar.peaks (0.60, 6.70, 118.28 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.64: QD1 LEU 45 + QE TYR 59 OK 64 76 93 92 1.9-4.1 93/2.2=56, 2.1/2003=40, 2670=33, ~2008=26...(6) QD1 LEU 79 - QE TYR 59 far 0 83 0 - 8.8-15.7 Reference assignment not found: QD2 LEU 45 - QE TYR 59 Violated in 6 structures by 0.24 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 3 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 - 8.0-22.5 HD22 ASN 65 - QE TYR 87 far 0 68 0 - 8.5-35.8 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 0 assignments used, quality = 0.00: Peak 233 from c13noar.peaks (3.86, 6.79, 118.33 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.39: HB3 SER 88 + QE TYR 87 OK 39 85 100 46 3.0-4.8 953/6.5=28, 6.9/235=25 HA LEU 79 - QE TYR 87 far 0 98 0 - 6.5-18.4 HA THR 64 - QE TYR 87 far 0 99 0 - 7.5-31.9 HB2 SER 100 - QE TYR 87 far 0 97 0 - 9.5-37.4 Violated in 11 structures by 0.05 A. Peak 234 from c13noar.peaks (3.67, 6.79, 118.33 ppm; 4.29 A): 0 out of 1 assignment used, quality = 0.00: HA3 GLY 49 + QE TYR 87 far 0 89 0 - 8.4-37.5 Violated in 20 structures by 24.59 A. Peak 235 from c13noar.peaks (3.04, 6.79, 118.33 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.94: * HB3 TYR 87 + QE TYR 87 OK 94 100 100 94 4.4-4.5 4.5=78, ~76=39, 250/6.5=25, 956/6.5=23 HB3 PHE 41 - QE TYR 87 far 2 99 3 - 4.8-42.1 HE3 LYS 73 - QE TYR 87 far 0 76 0 - 9.0-28.3 HB2 TYR 101 - QE TYR 87 far 0 78 0 - 9.1-39.2 Violated in 20 structures by 0.31 A. Peak 236 from c13noar.peaks (2.37, 6.79, 118.33 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLN 89 + QE TYR 87 far 2 63 3 - 4.5-10.2 HG2 GLN 81 + QE TYR 87 far 2 60 3 - 3.7-17.6 HG2 GLN 89 + QE TYR 87 far 0 63 0 - 5.8-11.0 HB3 ASP 42 + QE TYR 87 far 0 90 0 - 8.9-41.6 Violated in 20 structures by 2.66 A. Peak 237 from c13noar.peaks (2.02, 6.79, 118.33 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.34: HB2 GLU 85 + QE TYR 87 OK 34 100 63 55 2.3-10.6 80/2.2=55 HB3 GLU 90 - QE TYR 87 far 5 100 5 - 2.8-10.9 ! HB3 GLU 91 - QE TYR 87 far 0 99 0 - 7.6-15.0 HB3 GLU 40 - QE TYR 87 far 0 60 0 - 7.9-40.1 HG3 ARG 78 - QE TYR 87 far 0 99 0 - 9.7-21.9 Violated in 9 structures by 1.57 A. Peak 238 from c13noar.peaks (1.45, 6.79, 118.33 ppm; 3.97 A): 0 out of 9 assignments used, quality = 0.00: * QB ALA 92 + QE TYR 87 far 2 97 3 - 4.6-13.8 HG3 LYS 80 + QE TYR 87 far 0 73 0 - 5.0-15.4 HG2 LYS 80 + QE TYR 87 far 0 85 0 - 5.2-16.9 QB ALA 96 + QE TYR 87 far 0 73 0 - 6.1-21.9 HB2 LEU 79 + QE TYR 87 far 0 100 0 - 6.4-19.2 HD2 LYS 80 + QE TYR 87 far 0 60 0 - 6.8-17.5 HG2 LYS 77 + QE TYR 87 far 0 73 0 - 8.5-21.6 HG2 ARG 78 + QE TYR 87 far 0 92 0 - 9.2-22.2 QB ALA 39 + QE TYR 87 far 0 71 0 - 9.8-36.6 Violated in 20 structures by 3.86 A. Peak 239 from c13noar.peaks (0.97, 6.79, 118.33 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 84 + QE TYR 87 poor 17 83 20 - 2.5-11.5 QD1 LEU 54 + QE TYR 87 far 0 99 0 - 5.9-25.2 Violated in 20 structures by 2.73 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 = 0.89: * HB3 CYS 53 + HZ PHE 60 OK 89 91 100 98 2.2-4.9 2246/2.2=73, ~152=66, ~2242=54, 1.8/187=47...(6) HB2 ASP 74 - HZ PHE 60 far 0 69 0 - 8.7-17.2 Violated in 1 structures by 0.02 A. Peak 256 from c13noar.peaks (0.28, 6.53, 129.62 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD PHE 70 OK 100 100 100 100 2.0-4.5 141/2.2=84, 2.1/172=75, 160/3.8=62, 1905/164=57...(15) Violated in 4 structures by 0.09 A. Peak 258 from c13noar.peaks (3.05, 6.20, 128.10 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: HE3 LYS 73 + HD2 HIS 69 far 2 87 3 - 4.9-15.4 Violated in 20 structures by 9.52 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 5 assignments used, quality = 0.87: * HG3 LYS 76 + HD2 HIS 75 OK 84 90 100 93 2.0-4.7 1.8/217=67, 4.1/1964=32, 2681=32, 4.8/615=20...(8) HD3 LYS 76 + HD2 HIS 75 OK 23 70 38 86 3.8-6.2 3.0/217=54, 3.0/2681=33, 5.0/1964=27, 6.1/615=15...(8) HG3 LYS 73 - HD2 HIS 75 far 2 100 3 - 3.6-8.8 HG2 ARG 71 - HD2 HIS 75 far 0 68 0 - 6.2-10.2 HB2 LEU 54 - HD2 HIS 75 far 0 99 0 - 7.0-13.3 Violated in 12 structures by 0.08 A. Peak 261 from c13noar.peaks (3.79, 7.12, 120.18 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.23: HA LYS 67 + HD2 HIS 75 OK 23 100 40 58 2.8-6.3 2189/201=37, 170/287=27, 2619/202=7 ! HA PHE 70 - HD2 HIS 75 poor 19 94 20 - 3.4-6.3 HA THR 68 - HD2 HIS 75 far 0 82 0 - 5.7-9.6 HB3 SER 63 - HD2 HIS 75 far 0 99 0 - 6.6-13.5 HA SER 63 - HD2 HIS 75 far 0 86 0 - 7.4-11.6 Violated in 18 structures by 1.45 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): 1 out of 2 assignments used, quality = 0.24: HA ASP 62 + HD2 HIS 51 OK 24 47 88 57 1.9-4.9 2144=35, 2.9/1334=34 HA2 GLY 47 - HD2 HIS 51 far 0 72 0 - 4.6-10.9 Violated in 5 structures by 0.64 A. Peak 265 from c13noar.peaks (0.73, 7.12, 120.18 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.66: * QD2 LEU 79 + HD2 HIS 75 OK 66 96 78 89 2.2-5.5 2.1/266=69, 45/4.2=43, 2188/1964=34 QD2 LEU 66 - HD2 HIS 75 poor 6 60 40 27 4.0-9.8 6.3/261=26 Violated in 9 structures by 0.39 A. Peak 266 from c13noar.peaks (0.65, 7.12, 120.18 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.52: * QD1 LEU 79 + HD2 HIS 75 OK 52 68 90 85 3.7-6.2 2.1/265=68, 2624=38, 2202/4.2=20, 2203/6.4=7 Violated in 13 structures by 0.41 A. Peak 269 from c13noar.peaks (2.68, 8.35, 140.00 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HB2 CYS 56 - HE1 HIS 69 Peak 270 from c13noar.peaks (3.09, 6.53, 129.62 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.76: * HB3 PHE 70 + QD PHE 70 OK 76 76 100 100 2.3-2.7 2.4=100 HE3 LYS 73 - QD PHE 70 far 0 76 0 - 6.0-12.7 HB3 PHE 60 - QD PHE 70 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 271 from c13noar.peaks (1.45, 7.11, 133.31 ppm; 4.33 A): 0 out of 7 assignments used, quality = 0.00: * QB ALA 92 + QD TYR 87 far 7 97 8 - 4.6-12.5 QB ALA 96 + QD TYR 87 far 0 76 0 - 6.2-21.6 HG3 LYS 80 + QD TYR 87 far 0 76 0 - 7.0-15.7 HB2 LEU 79 + QD TYR 87 far 0 100 0 - 7.4-18.0 HG2 LYS 80 + QD TYR 87 far 0 87 0 - 7.4-16.5 HD2 LYS 80 + QD TYR 87 far 0 63 0 - 8.4-17.7 HG2 ARG 78 + QD TYR 87 far 0 90 0 - 9.0-20.7 Violated in 20 structures by 3.37 A. Peak 272 from c13noar.peaks (2.93, 6.53, 129.62 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.71: HB3 HIS 69 + QD PHE 70 OK 57 63 98 94 3.3-4.7 4.0/164=58, 4.5/243=42, 1495/4.3=32, 6.1/1512=24...(8) * HB2 CYS 53 + QD PHE 70 OK 32 100 33 98 4.0-6.6 ~136=52, 2248/2.2=50, 2241/164=48, 2235/256=42...(7) HB3 ASP 74 - QD PHE 70 far 2 60 3 - 3.3-9.9 Violated in 3 structures by 0.00 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 3 assignments used, quality = 0.00: HG13 ILE 61 + QE PHE 60 far 0 64 0 - 6.9-8.0 HB3 LEU 50 + QE PHE 60 far 0 87 0 - 8.8-11.4 HG LEU 45 + QE PHE 60 far 0 93 0 - 8.9-13.3 Violated in 20 structures by 3.33 A. Peak 277 from c13noar.peaks (0.97, 6.72, 130.65 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.92: * HB2 ARG 58 + QE PHE 60 OK 92 95 98 99 2.2-4.8 1.8/156=60, ~111=43, ~278=39, 1530/2.2=38...(15) QD1 LEU 54 - QE PHE 60 far 0 98 0 - 7.4-9.2 Violated in 8 structures by 0.16 A. Peak 278 from c13noar.peaks (1.33, 5.88, 128.39 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ARG 58 + HZ PHE 60 OK 97 98 100 100 2.5-5.1 156/2.2=69, ~277=64, 111/3.8=58, 2476=57...(8) HG13 ILE 61 - HZ PHE 60 far 0 98 0 - 9.1-10.1 Violated in 3 structures by 0.05 A. Peak 279 from c13noar.peaks (0.93, 7.30, 131.81 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.84: * QD1 LEU 50 + QE PHE 41 OK 84 100 85 99 1.9-5.7 125/2.2=86, ~2507=48, 1610/1616=48, ~321=39...(10) QD1 ILE 61 - QE PHE 41 far 0 100 0 - 5.8-12.1 Violated in 12 structures by 0.47 A. Peak 280 from c13noar.peaks (7.16, 7.30, 131.81 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 65 - QE PHE 41 far 0 89 0 - 8.5-16.8 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 2 assignments used, quality = 0.96: QD2 LEU 45 + QE TYR 59 OK 96 100 98 99 1.9-4.4 2003=56, 2.1/2670=49, 2000/219=45, 1998/220=41...(10) QD1 LEU 79 - QE TYR 59 far 0 83 0 - 8.8-15.7 Violated in 3 structures by 0.10 A. Peak 283 from c13noar.peaks (8.80, 6.95, 120.34 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * H HIS 51 + HD2 HIS 51 OK 100 100 100 100 2.1-4.0 433=94, 430/191=60, 4.0/192=55, 4.4/320=34...(10) H ILE 61 - HD2 HIS 51 far 0 100 0 - 5.2-8.8 H ASN 65 - HD2 HIS 51 far 0 80 0 - 6.2-8.3 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 2 assignments used, quality = 0.00: * HA3 GLY 47 + HD2 HIS 51 far 2 100 3 - 3.9-10.9 HA ARG 94 + HD2 HIS 51 far 0 78 0 - 7.9-52.5 Violated in 20 structures by 5.14 A. Peak 285 from c13noar.peaks (4.11, 6.95, 120.34 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.56: HA ASP 62 + HD2 HIS 51 OK 56 94 88 68 1.9-4.9 2144=53, 2.9/1334=31 ! HA2 GLY 47 - HD2 HIS 51 far 0 73 0 - 4.6-10.9 HB THR 64 - HD2 HIS 51 far 0 71 0 - 7.2-9.3 Violated in 5 structures by 0.69 A. Peak 286 from c13noar.peaks (2.96, 6.20, 128.10 ppm; 3.78 A): 1 out of 6 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, 6.1/296=21...(8) HB2 HIS 75 - HD2 HIS 69 far 2 100 3 - 4.0-8.7 HE3 LYS 67 - HD2 HIS 69 far 0 92 0 - 7.5-11.8 HD2 ARG 58 - HD2 HIS 69 far 0 90 0 - 7.8-11.0 HD2 ARG 52 - HD2 HIS 69 far 0 100 0 - 9.2-12.5 HB2 TYR 59 - HD2 HIS 69 far 0 98 0 - 10.0-12.9 Violated in 1 structures by 0.01 A. Peak 287 from c13noar.peaks (6.51, 7.12, 120.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.83: QD PHE 70 + HD2 HIS 75 OK 83 93 95 94 2.7-5.0 2.4/201=74, 3.7/2456=44, 169/4.2=39, 170/261=30 Violated in 7 structures by 0.18 A. Peak 290 from c13noar.peaks (7.36, 7.47, 130.30 ppm; 3.39 A): 0 out of 1 assignment used, quality = 0.00: H ASP 62 + HZ PHE 70 far 0 65 0 - 8.9-11.7 Violated in 20 structures by 7.43 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 2 assignments used, quality = 0.64: * HG LEU 66 + HZ PHE 70 OK 64 96 68 100 2.7-5.5 2.1/160=75, 139/2.2=73, 1901=63, ~141=47...(7) QD2 LEU 82 - HZ PHE 70 far 0 90 0 - 9.4-15.5 Violated in 18 structures by 0.67 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 2.1-4.4 164/2.2=81, 182/141=56, 176=54, 180/136=43...(7) Violated in 5 structures by 0.01 A. Peak 296 from c13noar.peaks (3.78, 6.20, 128.10 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.87: HA PHE 70 + HD2 HIS 69 OK 87 89 100 98 2.8-4.4 3.7/173=66, 2454=56, 3.0/1524=43, 5.6/295=37...(7) HA LYS 67 - HD2 HIS 69 far 0 99 0 - 5.5-7.1 HA THR 68 - HD2 HIS 69 far 0 73 0 - 7.2-7.9 HA SER 63 - HD2 HIS 69 far 0 78 0 - 7.8-9.9 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 - 9.4-11.9 Violated in 20 structures by 6.38 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 - 5.6-7.6 H LEU 79 + HD2 HIS 69 far 0 85 0 - 9.9-14.6 Violated in 20 structures by 3.11 A. Peak 300 from c13noar.peaks (5.04, 7.08, 132.29 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.90: * HA ARG 52 + QD PHE 60 OK 90 100 100 90 1.7-3.7 751/763=60, 317/315=50, ~1870=16, 3.0/1873=13...(8) Violated in 0 structures by 0.00 A. Peak 301 from c13noar.peaks (0.92, 6.70, 118.28 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 50 + QE TYR 59 far 2 98 3 - 5.1-7.6 QD1 ILE 61 + QE TYR 59 far 2 93 3 - 4.6-11.0 HG LEU 66 + QE TYR 59 far 0 97 0 - 7.9-9.5 QD2 LEU 82 + QE TYR 259 far 0 87 0 - 8.3-43.4 Violated in 20 structures by 2.04 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 3 assignments used, quality = 0.75: HB3 LEU 50 + HD2 HIS 51 OK 75 78 100 96 2.0-5.5 4.4/283=71, 6.7/191=47, 6.7/192=46, 8.1=31 HG2 ARG 52 - HD2 HIS 51 far 0 63 0 - 8.0-10.3 HG LEU 45 - HD2 HIS 51 far 0 87 0 - 8.4-12.7 Violated in 1 structures by 0.00 A. Peak 321 from c13noar.peaks (0.80, 7.16, 132.08 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 50 + QD PHE 41 OK 100 100 100 100 2.2-5.8 2.1/125=99, 2507=98, 2384/2.4=93, ~279=70...(11) Violated in 3 structures by 0.06 A. Peak 322 from c13noar.peaks (2.96, 8.35, 140.00 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: HB3 HIS 69 + HE1 HIS 69 OK 97 97 100 100 4.7-5.3 5.3=100 HB2 HIS 75 - HE1 HIS 69 far 2 100 3 - 6.2-12.7 HD2 ARG 58 - HE1 HIS 69 far 2 89 3 - 5.9-11.1 HB2 TYR 59 - HE1 HIS 69 far 0 97 0 - 9.6-13.8 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 4 assignments used, quality = 0.93: HB2 CYS 53 + HE1 HIS 69 OK 77 100 83 94 3.6-6.4 2241/4.2=69, 2016/2010=65, 187/48=39, 1101/1528=3 HB3 HIS 69 + HE1 HIS 69 OK 68 68 100 100 4.7-5.3 5.3=100 HD2 ARG 58 - HE1 HIS 69 far 2 85 3 - 5.9-11.1 HB2 TYR 59 - HE1 HIS 69 far 0 68 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.551 Average number of used assignments : 0.784 Average rank of reference assignment: 1.055 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 4.22 A Atom Residue Shift Peaks Used Expect HG3 PRO 37 1.914 6 1 11 HG2 PRO 43 1.944 5 3 10 HB2 LYS 73 1.948 9 3 10 HB3 ARG 78 1.959 4 0 12 HG2 GLU 91 2.556 6 1 4 HG3 GLU 93 2.755 1 0 5 HG2 ARG 94 1.336 7 2 8 HE ARG 94 6.858 3 0 5 HA ALA 95 4.230 17 1 4 QB ALA 95 1.048 3 0 6 HA ALA 96 4.307 13 1 4 HG3 MET 98 2.653 2 1 4 H GLY 99 8.451 3 2 7 HB3 SER 100 4.431 1 1 4 H ASP 236 8.455 3 0 3 HA ASP 236 4.884 0 0 6 HB2 ASP 236 2.815 1 0 8 HB3 ASP 236 2.601 1 0 8 HA PRO 237 4.428 1 0 12 HB2 PRO 237 2.317 3 0 15 HB3 PRO 237 1.983 1 0 15 HG2 PRO 237 2.026 2 0 11 HG3 PRO 237 1.914 0 0 11 HD2 PRO 237 3.862 0 0 10 HD3 PRO 237 3.862 0 0 10 H ASN 238 8.506 2 0 17 HA ASN 238 4.731 0 0 6 HB2 ASN 238 2.889 1 0 8 HB3 ASN 238 2.777 0 0 8 HD21 ASN 238 7.805 0 0 9 HD22 ASN 238 6.962 0 0 9 H ALA 239 7.862 1 0 9 HA ALA 239 4.304 2 0 3 QB ALA 239 1.423 5 0 10 H GLU 240 8.201 1 0 8 HA GLU 240 4.293 0 0 6 HB2 GLU 240 1.896 1 0 6 HB3 GLU 240 1.994 1 0 6 HG3 GLU 240 2.181 1 0 5 H PHE 241 8.100 0 0 10 HA PHE 241 4.451 0 0 6 HB3 PHE 241 3.050 0 0 6 QD PHE 241 7.157 1 0 15 QE PHE 241 7.297 1 0 11 HZ PHE 241 7.294 0 0 3 H ASP 242 8.117 1 0 9 HA ASP 242 4.881 0 0 9 HB2 ASP 242 2.609 1 0 13 HB3 ASP 242 2.387 1 0 13 HA PRO 243 4.267 1 0 10 HB2 PRO 243 2.347 2 0 10 HB3 PRO 243 2.027 1 0 10 HG2 PRO 243 1.944 0 0 11 HG3 PRO 243 2.023 2 0 11 HD2 PRO 243 3.844 3 0 16 HD3 PRO 243 3.676 2 0 16 H ASP 244 8.306 3 0 15 HA ASP 244 4.629 0 0 4 HB2 ASP 244 2.736 3 0 8 HB3 ASP 244 2.554 3 0 8 H LEU 245 7.508 3 0 12 HA LEU 245 4.548 1 0 10 HB2 LEU 245 0.874 0 0 18 HB3 LEU 245 1.246 0 0 18 HG LEU 245 1.311 0 0 11 QD1 LEU 245 0.582 0 0 22 QD2 LEU 245 0.640 1 0 22 HA PRO 246 4.393 0 0 6 HB2 PRO 246 1.626 0 0 6 HB3 PRO 246 2.238 0 0 6 HG3 PRO 246 2.045 0 0 12 HD2 PRO 246 3.779 0 0 13 HD3 PRO 246 3.199 0 0 13 H GLY 247 9.307 0 0 6 HA2 GLY 247 4.084 0 0 6 HA3 GLY 247 4.196 0 0 6 H GLY 248 8.117 0 0 8 HA2 GLY 248 3.556 0 0 12 HA3 GLY 248 3.829 0 0 12 H GLY 249 7.907 0 0 13 HA2 GLY 249 3.964 0 0 11 HA3 GLY 249 3.649 0 0 11 H LEU 250 7.288 0 0 12 HA LEU 250 4.155 0 0 7 HB2 LEU 250 1.222 1 0 8 HB3 LEU 250 1.315 0 0 8 HG LEU 250 1.581 0 0 6 QD1 LEU 250 0.932 0 0 14 QD2 LEU 250 0.800 1 0 14 H HIS 251 8.792 0 0 11 HA HIS 251 4.888 0 0 6 HB2 HIS 251 3.288 0 0 16 HB3 HIS 251 2.699 0 0 16 HD2 HIS 251 6.943 1 0 7 HE1 HIS 251 8.063 0 0 2 H ARG 252 8.680 0 0 12 HA ARG 252 5.044 0 0 15 HB2 ARG 252 1.606 0 0 15 HB3 ARG 252 1.437 0 0 15 HG2 ARG 252 1.265 0 0 10 HG3 ARG 252 1.141 0 0 10 HD2 ARG 252 2.967 0 0 8 HD3 ARG 252 3.002 0 0 8 H CYS 253 8.712 0 0 16 HA CYS 253 4.986 0 0 11 HB2 CYS 253 2.927 0 0 18 HB3 CYS 253 2.773 0 0 18 H LEU 254 9.306 0 0 14 HA LEU 254 4.134 0 0 10 HB2 LEU 254 1.669 0 0 9 HB3 LEU 254 1.857 0 0 9 HG LEU 254 1.742 0 0 6 QD1 LEU 254 0.979 0 0 8 QD2 LEU 254 0.882 0 0 8 H ALA 255 8.374 0 0 10 HA ALA 255 4.137 0 0 5 QB ALA 255 1.429 0 0 9 H CYS 256 8.942 0 0 12 HA CYS 256 4.201 0 0 6 HB2 CYS 256 2.638 0 0 9 HB3 CYS 256 3.245 0 0 9 H ALA 257 7.962 0 0 12 HA ALA 257 3.898 0 0 4 QB ALA 257 1.398 0 0 5 H ARG 258 7.259 0 0 15 HA ARG 258 4.521 0 0 10 HB2 ARG 258 0.961 0 0 15 HB3 ARG 258 1.331 0 0 15 HG2 ARG 258 1.523 0 0 8 HG3 ARG 258 1.359 0 0 8 HD2 ARG 258 2.948 0 0 10 HD3 ARG 258 3.180 0 0 10 H TYR 259 8.335 0 0 11 HA TYR 259 4.717 0 0 11 HB2 TYR 259 2.955 0 0 16 HB3 TYR 259 2.567 0 0 16 QD TYR 259 7.031 1 0 23 QE TYR 259 6.695 2 0 9 H PHE 260 8.516 0 0 11 HA PHE 260 4.718 0 0 7 HB2 PHE 260 2.562 0 0 19 HB3 PHE 260 3.092 0 0 19 QD PHE 260 7.075 0 0 21 QE PHE 260 6.730 0 0 19 HZ PHE 260 5.889 0 0 11 H ILE 261 8.798 0 0 13 HA ILE 261 3.965 0 0 9 HB ILE 261 1.992 0 0 8 QG2 ILE 261 1.031 0 0 16 HG12 ILE 261 1.488 0 0 13 HG13 ILE 261 1.325 0 0 13 QD1 ILE 261 0.937 0 0 10 H ASP 262 7.391 0 0 18 HA ASP 262 4.095 0 0 9 HB3 ASP 262 2.931 0 0 13 H SER 263 8.331 0 0 10 HA SER 263 3.806 0 0 16 HB2 SER 263 3.914 0 0 8 HB3 SER 263 3.783 0 0 8 HG SER 263 2.968 0 0 7 H THR 264 7.904 0 0 12 HA THR 264 3.855 0 0 8 HB THR 264 4.133 0 0 8 QG2 THR 264 1.178 0 0 5 H ASN 265 8.775 0 0 12 HA ASN 265 4.348 0 0 11 HB2 ASN 265 2.733 0 0 16 HB3 ASN 265 2.878 0 0 16 HD21 ASN 265 8.691 0 0 12 HD22 ASN 265 7.143 0 0 12 H LEU 266 7.242 0 0 16 HA LEU 266 2.860 0 0 16 HB2 LEU 266 1.023 0 0 13 HB3 LEU 266 1.865 0 0 13 HG LEU 266 0.933 0 0 16 QD1 LEU 266 0.275 0 0 34 QD2 LEU 266 0.757 0 0 34 H LYS 267 7.986 0 0 14 HA LYS 267 3.792 0 0 13 HB3 LYS 267 1.894 0 0 8 HG2 LYS 267 1.632 0 0 12 HG3 LYS 267 1.472 0 0 12 HD3 LYS 267 1.697 0 0 5 HE3 LYS 267 2.979 0 0 4 H THR 268 8.124 0 0 13 HA THR 268 3.808 0 0 6 HB THR 268 4.133 0 0 5 QG2 THR 268 1.218 0 0 6 H HIS 269 7.585 0 0 14 HA HIS 269 4.247 0 0 8 HB2 HIS 269 2.558 0 0 10 HB3 HIS 269 2.955 0 0 10 HD2 HIS 269 6.198 0 0 10 H PHE 270 7.909 0 0 14 HA PHE 270 3.801 0 0 6 HB3 PHE 270 3.112 0 0 9 QD PHE 270 6.525 0 0 13 QE PHE 270 7.566 0 0 14 HZ PHE 270 7.467 0 0 8 H ARG 271 7.197 0 0 12 HA ARG 271 4.423 0 0 7 HB2 ARG 271 2.090 0 0 7 HB3 ARG 271 1.863 0 0 7 HG2 ARG 271 1.690 0 0 7 HG3 ARG 271 1.844 0 0 7 HD3 ARG 271 3.238 0 0 5 H SER 272 7.828 0 0 12 HA SER 272 4.457 0 0 6 HB2 SER 272 4.229 0 0 8 HB3 SER 272 4.221 0 0 8 H LYS 273 8.993 0 0 11 HA LYS 273 4.027 0 0 13 HB2 LYS 273 1.948 0 0 7 HB3 LYS 273 1.910 0 0 7 HG3 LYS 273 1.667 0 0 7 HD3 LYS 273 1.774 0 0 6 HE3 LYS 273 3.066 0 0 4 H ASP 274 8.502 0 0 12 HA ASP 274 4.393 0 0 9 HB2 ASP 274 2.762 0 0 4 HB3 ASP 274 2.898 0 0 4 H HIS 275 7.522 0 0 14 HA HIS 275 4.111 0 0 9 HB2 HIS 275 2.968 0 0 12 HB3 HIS 275 1.888 0 0 12 HD2 HIS 275 7.112 0 0 10 HE1 HIS 275 8.291 0 0 4 H LYS 276 7.639 0 0 15 HA LYS 276 3.727 0 0 13 HB3 LYS 276 1.899 0 0 11 HG2 LYS 276 1.504 0 0 12 HG3 LYS 276 1.680 0 0 12 HD2 LYS 276 1.627 0 0 8 HD3 LYS 276 1.689 0 0 8 HE3 LYS 276 2.967 0 0 10 H LYS 277 8.298 0 0 17 HA LYS 277 4.028 0 0 9 HB3 LYS 277 1.907 0 0 11 HG2 LYS 277 1.424 0 0 7 HG3 LYS 277 1.570 0 0 7 HD3 LYS 277 1.717 0 0 5 H ARG 278 7.534 0 0 18 HA ARG 278 4.125 0 0 13 HB2 ARG 278 1.890 0 0 13 HB3 ARG 278 1.959 0 0 13 HG2 ARG 278 1.433 0 0 11 HG3 ARG 278 2.029 0 0 11 HD2 ARG 278 3.457 0 0 8 HD3 ARG 278 3.203 0 0 8 H LEU 279 7.836 0 0 15 HA LEU 279 3.871 0 0 13 HB2 LEU 279 1.447 0 0 9 HB3 LEU 279 1.602 0 0 9 HG LEU 279 1.355 0 0 12 QD1 LEU 279 0.625 0 0 14 QD2 LEU 279 0.739 0 0 14 H LYS 280 7.600 0 0 18 HA LYS 280 4.129 1 0 13 HB2 LYS 280 1.914 0 0 10 HB3 LYS 280 1.914 2 0 10 HG2 LYS 280 1.467 0 0 8 HG3 LYS 280 1.472 0 0 8 HD2 LYS 280 1.477 0 0 8 HD3 LYS 280 1.707 0 0 8 HE3 LYS 280 2.986 0 0 4 H GLN 281 7.946 0 0 14 HA GLN 281 4.147 1 0 9 HB3 GLN 281 2.241 0 0 10 HG2 GLN 281 2.400 0 0 7 HG3 GLN 281 2.563 0 0 7 HE21 GLN 281 7.540 1 0 5 HE22 GLN 281 6.858 0 0 5 H LEU 282 7.879 1 0 11 HA LEU 282 4.289 0 0 6 HB2 LEU 282 1.594 1 0 6 HB3 LEU 282 1.789 0 0 6 HG LEU 282 1.752 0 0 9 QD2 LEU 282 0.902 2 0 10 H SER 283 7.850 1 0 11 HA SER 283 4.403 1 0 4 HB3 SER 283 3.985 2 0 5 H VAL 284 7.751 0 0 7 HA VAL 284 4.240 0 0 4 HB VAL 284 2.171 0 0 4 QG2 VAL 284 0.952 1 0 5 H GLU 285 8.223 4 0 8 HA GLU 285 4.596 4 0 5 HB2 GLU 285 2.024 2 0 4 HB3 GLU 285 1.902 1 0 4 HG3 GLU 285 2.318 5 0 4 HA PRO 286 4.401 0 0 3 HB3 PRO 286 2.221 0 0 3 HG2 PRO 286 1.814 0 0 3 H TYR 287 8.142 0 0 6 HA TYR 287 4.588 0 0 4 HB3 TYR 287 3.043 0 0 4 QD TYR 287 7.113 0 0 8 QE TYR 287 6.787 0 0 2 H SER 288 8.173 0 0 6 HA SER 288 4.474 0 0 4 HB3 SER 288 3.881 0 0 5 H GLN 289 8.539 0 0 8 HA GLN 289 4.233 0 0 7 HB3 GLN 289 2.099 0 0 7 HG2 GLN 289 2.399 0 0 7 HG3 GLN 289 2.399 0 0 7 HE21 GLN 289 7.672 0 0 4 HE22 GLN 289 6.844 0 0 4 H GLU 290 8.472 0 0 8 HA GLU 290 4.386 0 0 3 HB3 GLU 290 2.022 0 0 4 H GLU 291 8.187 0 0 8 HA GLU 291 4.142 0 0 5 HB3 GLU 291 2.031 0 0 6 HG2 GLU 291 2.556 0 0 4 H ALA 292 8.189 0 0 7 HA ALA 292 4.202 0 0 4 QB ALA 292 1.459 0 0 6 H GLU 293 8.224 0 0 8 HA GLU 293 4.169 2 0 6 HB3 GLU 293 2.060 0 0 5 HG2 GLU 293 2.301 0 0 5 HG3 GLU 293 2.755 0 0 5 H ARG 294 8.035 0 0 11 HA ARG 294 4.218 0 0 6 HB3 ARG 294 1.866 2 0 8 HG2 ARG 294 1.336 1 0 8 HG3 ARG 294 1.716 0 0 8 HD2 ARG 294 2.967 1 0 5 HD3 ARG 294 3.198 0 0 5 HE ARG 294 6.858 0 0 5 H ALA 295 8.140 1 0 8 HA ALA 295 4.230 0 0 4 QB ALA 295 1.048 0 0 6 H ALA 296 8.021 2 0 6 HA ALA 296 4.307 1 0 4 QB ALA 296 1.472 0 0 5 H GLY 297 8.163 2 0 5 HA3 GLY 297 4.007 0 0 2 H MET 298 8.123 3 0 5 HA MET 298 4.550 1 0 4 HB3 MET 298 2.166 4 0 4 HG3 MET 298 2.653 0 0 3 H GLY 299 8.451 3 0 7 HA2 GLY 299 3.564 3 0 3 HA3 GLY 299 3.816 2 0 3 H SER 300 8.142 1 0 7 HA SER 300 4.487 0 0 4 HB2 SER 300 3.851 0 0 4 HB3 SER 300 4.431 0 0 4 H TYR 301 8.215 1 0 8 HA TYR 301 4.555 0 0 4 HB2 TYR 301 3.065 0 0 4 HB3 TYR 301 2.892 1 0 4 H VAL 302 7.822 2 0 8 HA VAL 302 4.285 1 0 4 HB VAL 302 1.889 1 0 4 QG1 VAL 302 0.884 2 0 4 QG2 VAL 302 0.876 0 0 4 Peaks: selected : 3154 with assignment : 2055 without assignment : 1099 with diagonal assignment : 302 Cross peaks: with off-diagonal assignment : 1753 with unique assignment : 1461 with short-range assignment |i-j|<=1: 1396 with medium-range assignment 1<|i-j|<5 : 204 with long-range assignment |i-j|>=5: 153 Comparison with reference assignment: Cross peaks with reference assignment : 1635 with identical reference assignment : 1249 with compatible reference assignment : 1487 with incompatible reference assignment : 36 with additional reference assignment : 125 with additional assignment : 230