Peak 1 from n15no.peaks (4.55, 7.82, 127.51 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.84: * HA TYR 101 + H VAL 102 OK 84 100 100 84 2.1-2.7 3.6=61, 3.0/1516=28, 3.0/86=26, 3.0/1783=15 HA MET 98 - H VAL 102 far 0 100 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2 from n15no.peaks (0.86, 7.82, 127.51 ppm; 4.03 A increased from 3.80 A): 2 out of 2 assignments used, quality = 0.97: * QG2 VAL 102 + H VAL 102 OK 89 89 100 100 1.9-4.0 3.9=100 QG1 VAL 102 + H VAL 102 OK 72 72 100 100 1.9-4.0 3.9=100 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 2.5-3.8 3.9=100 HB3 HIS 75 - H VAL 102 far 0 98 0 - 9.3-53.8 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 102 far 0 86 0 - 7.8-20.4 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 0 99 0 - 4.5-5.3 HA PRO 43 - H ALA 39 far 0 58 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 34 from n15no.peaks (8.52, 7.86, 123.93 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.92: * H ASN 38 + H ALA 39 OK 92 93 100 99 2.0-3.6 336=94, 1530/2.9=32, 338/4.4=31, 343/4.4=31...(8) Violated in 5 structures by 0.01 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 2.1-2.8 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 2.6-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 37 from n15no.peaks (2.80, 7.86, 123.93 ppm; 4.67 A increased from 4.15 A): 2 out of 2 assignments used, quality = 0.94: * HB3 ASN 38 + H ALA 39 OK 81 81 100 100 3.0-4.7 4.4=100 HB2 ASP 36 + H ALA 39 OK 69 85 88 92 2.5-5.5 2327/2.9=80, ~1754=50, 7.6/34=23 Violated in 0 structures by 0.00 A. Peak 38 from n15no.peaks (8.20, 7.86, 123.93 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 40 + H ALA 39 OK 99 99 100 100 1.8-4.1 276=100, 273/2.9=64, 2315/3.0=56, ~280=23...(9) Violated in 2 structures by 0.02 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 4 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 - 4.5-12.6 HG2 ARG 78 - H ALA 92 far 0 76 0 - 5.4-32.3 HG3 LYS 67 - H ALA 92 far 0 87 0 - 8.9-33.7 Violated in 1 structures by 0.00 A. Peak 50 from n15no.peaks (4.16, 8.19, 123.85 ppm; 3.73 A increased from 3.14 A): 1 out of 2 assignments used, quality = 0.79: HA GLU 91 + H ALA 92 OK 79 79 100 100 2.2-3.6 3.6=100 HA GLU 93 - H ALA 92 far 0 98 0 - 4.4-5.7 Violated in 0 structures by 0.00 A. Peak 51 from n15no.peaks (2.02, 8.19, 123.85 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.68: * HB3 GLU 91 + H ALA 92 OK 68 98 100 69 1.9-3.5 4.6=47, 6.0/49=22, 939/4.6=18, 683/2.9=8 HB3 GLU 90 - H ALA 92 far 0 99 0 - 5.0-7.5 HG3 ARG 78 - H ALA 92 far 0 99 0 - 7.0-31.3 HB2 GLU 85 - H ALA 92 far 0 99 0 - 7.7-19.9 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.00: HB3 GLN 81 + H ALA 92 far 0 64 0 - 9.8-27.3 Violated in 20 structures by 14.71 A. 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 82 94 100 87 2.1-3.6 3.6=66, 3.0/59=41, 3.0/57=37 HA ALA 92 - H ALA 95 far 0 61 0 - 3.8-8.5 HA GLN 89 - H ALA 95 far 0 99 0 - 7.3-12.0 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 3 assignments used, quality = 0.00: QB ALA 92 + H ALA 95 poor 14 61 23 - 2.3-7.1 HG2 ARG 78 + H ALA 95 far 0 99 0 - 8.6-36.3 HG2 LYS 77 + H ALA 95 far 0 98 0 - 9.1-31.7 Violated in 17 structures by 1.50 A. Peak 57 from n15no.peaks (1.86, 8.14, 123.77 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.89: * HB3 ARG 94 + H ALA 95 OK 89 98 100 91 2.0-4.0 4.6=59, 3.9/59=49, 3.0/55=32, 684/5.1=27...(6) HG3 ARG 71 - H ALA 95 far 0 90 0 - 9.4-41.9 Violated in 4 structures by 0.02 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; 3.62 A increased from 3.41 A): 1 out of 1 assignment used, quality = 0.70: H ARG 94 + H ALA 95 OK 70 79 100 89 2.2-3.7 4.5=53, 3.9/57=40, 3.0/55=29, 1936/5.1=26...(7) Reference assignment not found: H ALA 96 - H ALA 95 Violated in 1 structures by 0.00 A. Peak 60 from n15no.peaks (1.63, 8.14, 123.77 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 61 from n15no.peaks (2.08, 8.54, 123.60 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.69: * HB3 GLN 89 + H GLN 89 OK 69 78 100 88 2.4-3.5 4.0=71, 3.0/65=18, 3.0/65=18, 6.5/62=16...(7) HB3 GLU 93 - H GLN 89 far 0 84 0 - 6.0-10.4 Violated in 2 structures by 0.01 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 2.2-3.5 3.6=81, 3.0/68=35, 6.5/61=13, 7.1/65=5 Violated in 2 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 ALA 92 - H GLN 89 far 0 80 0 - 4.6-11.3 HA ALA 95 - H GLN 89 far 0 97 0 - 5.0-15.6 HA VAL 84 - H GLN 89 far 0 84 0 - 7.1-16.0 HA ARG 94 - H GLN 89 far 0 98 0 - 8.4-13.0 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; 4.73 A increased from 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 89 + H GLN 89 OK 94 94 100 100 2.8-4.7 5.0=86, 3.0/61=85, 263/2.9=43, 1.8/1844=39...(9) HG2 GLN 89 + H GLN 89 OK 94 94 100 100 4.0-5.0 5.0=86, 3.0/61=85, 263/2.9=42, 1.8/1844=39...(9) HG2 GLN 81 - H GLN 89 far 0 93 0 - 8.4-21.0 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 0 assignments used, quality = 0.00: 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 2.6-4.5 4.6=87, 3.0/62=82, 953/4.5=42, 7.4/61=21...(9) H GLU 91 - H GLN 89 poor 20 99 20 - 3.9-6.2 H ALA 92 - H GLN 89 far 2 99 3 - 4.1-10.3 H GLY 97 - H GLN 89 far 0 73 0 - 5.6-19.5 Violated in 3 structures by 0.01 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 2 assignments used, quality = 0.95: * HB3 TYR 101 + H TYR 101 OK 95 98 100 96 2.4-3.5 3.8=77, 1.8/2376=66, 4.4/86=29, 5.8/81=22 HB3 ASP 74 - H TYR 101 far 0 99 0 - 6.6-49.1 Violated in 1 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 2.1-2.7 3.6=74, 232/83=38, 5.8/80=17, 5.8/2376=17 Violated in 0 structures by 0.00 A. Peak 82 from n15no.peaks (3.06, 8.21, 123.16 ppm; 3.79 A increased from 3.57 A): 1 out of 2 assignments used, quality = 0.95: * HB2 TYR 101 + H TYR 101 OK 95 95 100 100 2.8-3.7 3.8=98, 1.8/80=81, 4.4/86=34, 5.8/81=27 HE3 LYS 73 - H TYR 101 far 0 94 0 - 9.5-49.1 Violated in 0 structures by 0.00 A. Peak 83 from n15no.peaks (3.84, 8.21, 123.16 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.94: * HB2 SER 100 + H TYR 101 OK 94 97 100 97 2.0-3.9 232/81=75, 4.5=72, 362/4.6=23, 7.3/80=17...(6) HA3 GLY 99 - H TYR 101 far 3 60 5 - 4.5-6.9 Violated in 3 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; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.89: H VAL 102 + H TYR 101 OK 89 89 100 100 2.7-4.4 4.6=87, 1/3.0=80, 4.4/80=57, 4.4/2376=54...(7) H SER 72 - H TYR 101 far 0 96 0 - 9.1-53.2 Violated in 0 structures by 0.00 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 - 5.6-8.0 Violated in 20 structures by 4.56 A. Peak 93 from n15no.peaks (1.99, 8.45, 122.74 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 40 + H ASP 36 far 0 57 0 - 5.0-11.3 HB3 PRO 37 + H ASP 36 far 0 58 0 - 5.5-7.0 Violated in 20 structures by 2.23 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 - 8.3-16.9 Violated in 20 structures by 8.87 A. Peak 95 from n15no.peaks (2.30, 8.45, 122.74 ppm; 4.03 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 37 + H ASP 36 far 0 42 0 - 5.4-7.5 Violated in 20 structures by 2.57 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; 3.46 A increased from 3.26 A): 1 out of 2 assignments used, quality = 0.86: * HB2 ASP 36 + H ASP 36 OK 86 90 100 95 2.1-3.4 2501=73, 1.8/113=70, 2327/122=25, 4.8/121=14 HB3 ASN 38 - H ASP 36 far 0 55 0 - 7.7-10.2 Violated in 1 structures by 0.00 A. Peak 113 from n15no.peaks (2.60, 8.45, 122.33 ppm; 3.53 A increased from 3.32 A): 1 out of 2 assignments used, quality = 0.91: * HB3 ASP 36 + H ASP 36 OK 91 94 100 97 2.1-3.6 2593=78, 1.8/112=74, 1754/122=26, 4.8/121=14 HB2 ASP 42 - H ASP 36 far 0 89 0 - 9.2-12.9 Violated in 1 structures by 0.00 A. Peak 114 from n15no.peaks (4.40, 8.45, 122.33 ppm; 2.73 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 37 + H ASP 36 far 0 65 0 - 4.8-5.7 Violated in 20 structures by 2.38 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 2.4-2.9 3.0=100 HA ASP 42 - H ASP 36 far 0 94 0 - 8.2-10.8 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 1 assignment used, quality = 0.00: HB2 GLU 40 + H ASP 36 far 0 72 0 - 5.1-10.2 Violated in 20 structures by 3.47 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 - 5.7-8.8 Violated in 20 structures by 3.90 A. Peak 121 from n15no.peaks (3.86, 8.45, 122.33 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.98: HD2 PRO 37 + H ASP 36 OK 92 94 100 97 3.4-4.8 4.8=75, 4.8/112=50, 4.8/113=49, ~2047=37...(6) HD3 PRO 37 + H ASP 36 OK 77 94 85 97 3.0-5.1 4.8=75, 4.8/112=50, 4.8/113=49, ~2047=37...(6) HD2 PRO 43 - H ASP 36 far 0 85 0 - 8.2-9.9 HA3 GLY 48 - H ASP 36 far 0 53 0 - 9.5-15.2 Violated in 1 structures by 0.00 A. Peak 122 from n15no.peaks (1.42, 8.45, 122.33 ppm; 4.82 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 39 + H ASP 36 OK 90 94 100 95 2.5-4.9 2327/112=68, 1754/113=67, 2401/4.8=34, 1530/7.6=24 Violated in 1 structures by 0.02 A. Peak 123 from n15no.peaks (1.45, 8.02, 121.99 ppm; 3.02 A): 1 out of 3 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 - 2.1-9.6 HG2 ARG 78 - H ALA 96 far 0 92 0 - 9.6-38.9 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 0 assignments used, quality = 0.00: Reference assignment not found: HA ALA 96 - H ALA 96 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 3 assignments used, quality = 0.00: HA GLU 91 + H ALA 96 far 2 98 3 - 4.7-15.8 HB THR 68 + H ALA 96 far 0 98 0 - 6.9-46.4 HB THR 64 + H ALA 96 far 0 98 0 - 8.6-47.2 Violated in 20 structures by 7.30 A. Peak 130 from n15no.peaks (1.69, 8.02, 121.99 ppm; 4.40 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 94 + H ALA 96 far 3 63 5 - 3.7-8.7 HD3 LYS 77 + H ALA 96 far 0 60 0 - 8.6-32.5 HG3 LYS 73 + H ALA 96 far 0 75 0 - 8.8-37.3 HG2 ARG 71 + H ALA 96 far 0 99 0 - 9.0-45.1 Violated in 19 structures by 2.61 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; 3.42 A increased from 3.22 A): 1 out of 1 assignment used, quality = 0.76: * HB3 ARG 94 + H ARG 94 OK 76 84 100 91 2.1-3.8 3.9=65, 2.9/176=43, 57/59=28, 6.9/173=12...(7) Violated in 3 structures by 0.06 A. Peak 171 from n15no.peaks (8.04, 8.03, 121.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * H ARG 94 + H ARG 94 OK 95 95 - 100 Peak 172 from n15no.peaks (4.20, 8.03, 121.19 ppm; 3.22 A): 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 far 10 99 10 - 3.4-6.4 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 3 assignments used, quality = 0.86: * HB3 GLU 93 + H ARG 94 OK 86 94 95 95 1.9-4.2 4.1=68, 4.0/181=44, 3.0/180=34, 683/3.0=21...(9) HB3 GLU 91 - H ARG 94 far 2 84 3 - 4.1-9.3 HB3 GLU 90 - H ARG 94 far 0 63 0 - 6.1-12.1 Violated in 2 structures by 0.04 A. Peak 174 from n15no.peaks (4.14, 8.03, 121.19 ppm; 3.24 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 91 + H ARG 94 far 0 99 0 - 4.4-9.3 HA LYS 80 + H ARG 94 far 0 96 0 - 8.9-27.8 HB THR 64 + H ARG 94 far 0 98 0 - 9.4-42.1 HA GLN 81 + H ARG 94 far 0 96 0 - 9.7-26.6 Violated in 20 structures by 4.69 A. Peak 176 from n15no.peaks (1.70, 8.03, 121.19 ppm; 4.04 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.82: * HG3 ARG 94 + H ARG 94 OK 82 86 100 96 1.9-4.2 2.9/170=72, 1936=63, 5.1/59=30, 8.0/181=13...(7) HD3 LYS 77 - H ARG 94 far 0 84 0 - 5.8-30.2 HD3 LYS 80 - H ARG 94 far 0 97 0 - 7.7-28.9 HD3 LYS 76 - H ARG 94 far 0 95 0 - 8.4-32.7 HG3 LYS 76 - H ARG 94 far 0 82 0 - 9.4-32.0 Violated in 1 structures by 0.01 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: HD2 LYS 76 + H ARG 94 far 0 63 0 - 9.3-32.4 Violated in 20 structures by 20.48 A. Peak 178 from n15no.peaks (1.46, 8.03, 121.19 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.95: * QB ALA 92 + H ARG 94 OK 95 99 100 97 2.1-4.6 3.6/181=73, 5.9/173=39, 6.2=39, 6.4/180=28...(8) QB ALA 96 - H ARG 94 far 6 86 8 - 4.3-8.2 HG2 LYS 80 - H ARG 94 far 0 93 0 - 5.7-27.1 HG3 LYS 80 - H ARG 94 far 0 86 0 - 6.8-26.5 HD2 LYS 80 - H ARG 94 far 0 76 0 - 8.7-28.8 HG2 ARG 78 - H ARG 94 far 0 76 0 - 9.2-34.9 HG3 LYS 67 - H ARG 94 far 0 86 0 - 9.6-35.9 Violated in 1 structures by 0.00 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 2.3-4.0 5.2=90, 3.0/173=89, 5.0/181=62, 1536/3.6=52...(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 1 assignment used, quality = 0.68: * H GLU 93 + H ARG 94 OK 68 76 100 90 2.0-3.7 300=59, 4.0/173=40, 3.6/178=33, 5.0/180=21...(7) 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; 3.26 A increased from 3.07 A): 1 out of 4 assignments used, quality = 0.70: * HB3 GLU 90 + H GLU 90 OK 70 99 100 70 3.2-3.2 4.0=52, 4.5/207=23, 7.2/1859=9, 7.6/1536=4...(6) HB3 GLU 91 - H GLU 90 far 0 95 0 - 4.2-6.5 HB2 GLU 85 - H GLU 90 far 0 99 0 - 6.5-15.1 HG3 ARG 78 - H GLU 90 far 0 96 0 - 9.9-27.2 Violated in 0 structures by 0.00 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 95 + H GLU 90 far 0 60 0 - 4.1-15.5 HA ALA 92 + H GLU 90 far 0 99 0 - 4.1-8.1 HA ARG 94 + H GLU 90 far 0 88 0 - 6.2-12.7 Reference assignment not found: HA GLN 89 - H GLU 90 Violated in 20 structures by 2.44 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 - 4.2-12.2 HG3 GLU 85 + H GLU 90 far 0 98 0 - 5.5-17.0 Violated in 20 structures by 3.35 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 = 0.60: * H GLU 91 + H GLU 90 OK 60 82 100 73 1.8-2.9 4.6=42, 4.5/202=35, 2421/3.6=20, 939/7.1=6...(6) H ALA 92 - H GLU 90 poor 17 86 58 35 2.2-7.0 49/8.6=11, 51/7.1=10, 7.5/202=10, 7.8=9 H GLU 93 - H GLU 90 far 11 84 13 - 3.5-8.1 H GLU 85 - H GLU 90 far 0 86 0 - 6.6-15.7 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 0 assignments used, quality = 0.00: 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 10 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 83 99 100 84 3.1-3.4 2189/237=33, 1979/243=27, 3.6/855=27, 1985=27...(9) HA SER 63 + H THR 64 OK 82 87 100 94 3.3-3.4 3.6=72, 3.0/245=40, 3.0/249=32, 5.6/242=17...(9) HB3 SER 63 + H THR 64 OK 20 100 25 82 3.2-4.5 1.8/249=38, 4.4=37, 4.1/245=30, 6.8/242=10...(8) HA THR 68 - H PHE 70 far 0 81 0 - 4.1-4.3 HA LYS 67 - H THR 64 far 0 100 0 - 6.9-7.3 HA SER 63 - H PHE 70 far 0 85 0 - 7.6-8.2 HA THR 68 - H THR 64 far 0 83 0 - 8.4-9.0 HB3 SER 63 - H PHE 70 far 0 99 0 - 8.6-9.5 HA3 GLY 99 - H PHE 70 far 0 61 0 - 9.5-50.8 Violated in 0 structures by 0.00 A. Peak 236 from n15no.peaks (2.93, 7.90, 120.21 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.95: * HB3 ASP 62 + H THR 64 OK 81 100 100 81 2.5-2.7 679/245=39, 2040/238=33, 1882/3.0=25, 6.9/249=13...(9) HB3 HIS 69 + H PHE 70 OK 74 77 100 95 2.7-3.0 1.8/246=47, 4.5=45, 4.0/487=37, 4.0/1524=30...(10) HB2 CYS 53 - H PHE 70 far 0 97 0 - 6.5-8.2 HB3 HIS 69 - H THR 64 far 0 80 0 - 8.6-9.3 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 = 0.88: * HB3 PHE 70 + H PHE 70 OK 88 94 100 94 2.3-2.5 1511=60, 2.4/243=43, 643/1567=30, 491/487=21...(9) HB3 PHE 60 - H THR 64 far 0 99 0 - 5.5-5.9 HB3 PHE 60 - H PHE 70 far 0 98 0 - 8.5-9.2 HB3 PHE 70 - H THR 64 far 0 96 0 - 9.5-10.2 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 6 assignments used, quality = 0.93: * HB THR 64 + H THR 64 OK 93 100 100 93 2.5-2.9 4.0=56, 2.1/242=50, 414/240=43, 2040/236=16...(9) HB THR 68 - H PHE 70 far 0 98 0 - 5.1-5.3 HB THR 68 - H THR 64 far 0 100 0 - 7.1-7.8 HA HIS 75 - H PHE 70 far 0 65 0 - 8.4-9.1 HB THR 64 - H PHE 70 far 0 98 0 - 9.6-10.3 HA ALA 55 - H PHE 70 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (7.20, 7.90, 120.21 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 71 + H PHE 70 OK 99 99 100 100 2.2-2.8 1567=100, 643/237=42, 4.3/243=35, 645/244=32...(14) 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 2.5-2.7 415=94, 414/238=54, 421/4.0=39, 420/3.6=23...(15) H ILE 61 - H THR 64 far 0 88 0 - 6.2-6.6 H HIS 51 - H THR 64 far 0 96 0 - 7.7-8.4 H ASN 65 - H PHE 70 far 0 97 0 - 8.0-8.7 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; 3.99 A increased from 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=99 QG2 THR 64 - H PHE 70 far 0 97 0 - 7.9-8.4 Violated in 0 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 2.2-3.5 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 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (7.59, 7.90, 120.21 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * H HIS 69 + H PHE 70 OK 100 100 100 100 2.3-2.5 487=98, 483/246=42, 482/4.5=42, 485/855=40...(13) QE PHE 70 - H PHE 70 far 0 81 0 - 4.6-5.0 H HIS 69 - H THR 64 far 0 100 0 - 7.7-8.2 QE PHE 70 - H THR 64 far 0 83 0 - 7.9-9.4 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 2.6-2.7 684=88, 4.1/249=38, 679/236=27, 3.0/235=20...(10) HE1 HIS 69 - H PHE 70 far 0 77 0 - 6.9-7.3 H LYS 77 - H PHE 70 far 0 54 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.56, 7.90, 120.21 ppm; 4.38 A increased from 4.12 A): 1 out of 4 assignments used, quality = 0.98: HB2 HIS 69 + H PHE 70 OK 98 98 100 100 4.0-4.1 4.5=91, 483/487=65, 4.0/1524=49, 1.8/236=45...(9) HB2 PHE 60 - H THR 64 far 0 99 0 - 5.9-6.3 HB2 PHE 60 - H PHE 70 far 0 97 0 - 8.3-8.9 HB2 HIS 69 - H THR 64 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (1.87, 7.90, 120.21 ppm; 4.88 A increased from 4.11 A): 5 out of 10 assignments used, quality = 0.98: HB3 LYS 67 + H THR 64 OK 70 76 98 95 4.9-5.3 1880/3.0=88, ~1881=40, 1512/240=24 HB3 LEU 66 + H THR 64 OK 64 99 70 91 4.6-6.3 1965/3.6=76, 7.3/240=29, 712/7.4=27, 8.1/242=22 HG3 ARG 71 + H PHE 70 OK 62 64 100 97 3.8-4.8 4.9/1567=59, 7.4/243=27, 1886/6.8=27, ~2620=24...(12) HB3 ARG 71 + H PHE 70 OK 41 98 43 98 4.8-6.2 3.8/1567=75, 2620/3.0=44, 6.6/243=35, 6.9=35...(10) HB3 LYS 67 + H PHE 70 OK 32 74 50 87 5.4-5.7 848/855=57, 3.0/1985=45, 492/487=28, 9.0/246=16 HB3 LEU 66 - H PHE 70 far 7 99 8 - 4.6-6.8 HB3 HIS 75 - H PHE 70 far 0 87 0 - 6.2-7.3 HB3 LYS 76 - H PHE 70 far 0 61 0 - 6.5-10.1 HB3 LEU 54 - H PHE 70 far 0 92 0 - 8.5-10.7 HB3 LYS 76 - H THR 64 far 0 63 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (4.32, 7.90, 120.21 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: 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 3.3-3.9 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 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (3.05, 8.14, 119.98 ppm; 3.72 A increased from 3.13 A): 1 out of 1 assignment used, quality = 0.94: * HB3 TYR 87 + H TYR 87 OK 94 98 100 97 2.3-3.8 2556=84, 2.5/256=55, 956/4.6=35, 6.6/251=18 Violated in 1 structures by 0.00 A. Peak 251 from n15no.peaks (4.38, 8.14, 119.98 ppm; 3.09 A increased from 2.91 A): 1 out of 3 assignments used, quality = 0.70: * HA PRO 86 + H TYR 87 OK 70 87 100 80 2.5-3.3 3.6=65, 3.8/255=26, 6.1/256=12, 6.6/250=10 HA GLU 90 - H TYR 87 far 0 99 0 - 6.9-11.2 HA SER 83 - H TYR 87 far 0 83 0 - 7.7-13.0 Violated in 4 structures by 0.05 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 16 99 28 58 3.1-6.5 4.8/251=30, 5.7/255=19, 6.7=13, 8.1/256=7 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; 4.47 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 86 + H TYR 87 OK 100 100 100 100 3.1-4.3 3.9=100 HB3 GLN 81 - H TYR 87 far 0 83 0 - 6.0-15.2 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.83, 8.14, 119.98 ppm; 4.26 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.85: * HG2 PRO 86 + H TYR 87 OK 85 92 100 92 3.1-4.2 3.8/251=67, 5.0=60, 6.9/256=22, 7.4/250=19 Violated in 0 structures by 0.00 A. Peak 256 from n15no.peaks (7.12, 8.14, 119.98 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.94: * QD TYR 87 + H TYR 87 OK 94 96 100 98 1.9-4.3 4.5=74, 2.5/250=73, 75/4.6=39, 6.1/251=28...(6) Violated in 2 structures by 0.02 A. Peak 257 from n15no.peaks (1.98, 8.14, 119.98 ppm; 4.05 A): 0 out of 1 assignment used, quality = 0.00: HB3 ARG 78 + H TYR 87 far 0 79 0 - 9.9-19.8 Violated in 20 structures by 10.24 A. Peak 258 from n15no.peaks (3.71, 8.14, 119.98 ppm; 4.54 A): 0 out of 1 assignment used, quality = 0.00: HA LYS 76 + H TYR 87 far 0 90 0 - 8.8-18.3 Violated in 20 structures by 10.18 A. Peak 259 from n15no.peaks (4.19, 8.45, 119.90 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 260 from n15no.peaks (8.46, 8.45, 119.90 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 261 from n15no.peaks (3.89, 8.45, 119.90 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 262 from n15no.peaks (4.58, 8.45, 119.90 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 263 from n15no.peaks (0.96, 8.45, 119.90 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 264 from n15no.peaks (8.24, 8.45, 119.90 ppm; 3.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 265 from n15no.peaks (4.00, 8.12, 119.61 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.77: * HA3 GLY 97 + H MET 98 OK 77 94 100 82 2.1-3.2 3.6=82 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 0 assignments used, quality = 0.00: Peak 268 from n15no.peaks (4.55, 8.12, 119.61 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 98 + H MET 98 OK 100 100 100 100 2.3-2.9 3.0=100 HA TYR 101 - H MET 98 far 0 99 0 - 7.2-12.1 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 1 assignment used, quality = 0.89: * HB3 MET 98 + H MET 98 OK 89 89 100 100 2.4-3.6 3.9=100 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; 3.04 A increased from 2.86 A): 2 out of 3 assignments used, quality = 0.99: * HA GLU 40 + H GLU 40 OK 96 96 100 100 2.7-2.9 3.0=100 HA ALA 39 + H GLU 40 OK 72 77 100 94 2.3-3.6 3.6=62, 2.1/273=52, 3.0/276=38, ~280=17...(7) HA PRO 43 - H GLU 40 far 0 91 0 - 8.3-10.2 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 1.7-3.5 1562=92, 2.1/2315=58, 2.9/276=49, 280/3.0=36...(10) Violated in 1 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 1.8-4.1 38=95, 2.9/273=62, 3.0/2315=54, ~280=22...(9) Violated in 2 structures by 0.03 A. Peak 277 from n15no.peaks (1.99, 8.20, 119.45 ppm; 3.90 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 40 + H GLU 40 OK 100 100 100 100 2.4-3.8 4.0=91, 1.8/1533=87, 3.0/1529=56, 934/4.6=35...(9) HB3 PRO 37 - H GLU 40 far 0 97 0 - 4.8-8.3 Violated in 0 structures by 0.00 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 3 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 3 56 5 - 3.2-6.9 HA GLN 81 - H GLU 93 far 0 69 0 - 9.2-24.2 Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (2.05, 8.22, 118.98 ppm; 3.37 A increased from 2.99 A): 1 out of 4 assignments used, quality = 0.84: * HB3 GLU 93 + H GLU 93 OK 84 93 100 90 2.3-3.4 4.0=60, 4.1/300=37, 570/5.0=20, 5.9/297=18...(8) HB3 GLU 91 - H GLU 93 far 7 89 8 - 2.4-6.8 HB3 GLU 90 - H GLU 93 far 0 69 0 - 6.1-9.4 HG3 ARG 78 - H GLU 93 far 0 85 0 - 8.3-31.5 Violated in 1 structures by 0.00 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; 3.50 A increased from 3.29 A): 1 out of 7 assignments used, quality = 0.97: * QB ALA 92 + H GLU 93 OK 97 100 100 98 1.9-3.5 3.6=94, 49/4.6=36, 178/181=27, 5.9/295=20 QB ALA 96 - H GLU 93 far 0 91 0 - 4.5-10.2 HG2 ARG 78 - H GLU 93 far 0 72 0 - 6.7-32.4 HG2 LYS 80 - H GLU 93 far 0 96 0 - 7.0-26.2 HG3 LYS 80 - H GLU 93 far 0 91 0 - 7.6-25.4 HG3 LYS 67 - H GLU 93 far 0 91 0 - 7.8-34.7 HD2 LYS 80 - H GLU 93 far 0 81 0 - 9.4-27.9 Violated in 1 structures by 0.01 A. Peak 298 from n15no.peaks (2.39, 8.22, 118.98 ppm; 3.92 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.53: HG2 GLN 89 + H GLU 93 OK 53 95 100 55 3.1-3.9 2567=28, 1.8/2567=27, 2214/3.0=11, ~2214=4 ! HG3 GLN 89 - H GLU 93 far 14 95 15 - 3.8-5.3 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (2.27, 8.22, 118.98 ppm; 3.93 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLN 81 + H GLU 93 far 0 56 0 - 8.6-27.0 Violated in 20 structures by 16.23 A. Peak 300 from n15no.peaks (8.06, 8.22, 118.98 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.63: * H ARG 94 + H GLU 93 OK 63 74 100 84 2.0-3.7 181=52, 4.1/295=37, 178/297=22, 180/5.0=14...(7) Violated in 2 structures by 0.02 A. Peak 302 from n15no.peaks (1.91, 8.50, 118.08 ppm; 3.93 A increased from 3.70 A): 1 out of 10 assignments used, quality = 0.99: * HB3 LYS 73 + H ASP 74 OK 99 100 100 99 2.4-4.0 2308=91, 3.7/1521=46, 2.9/310=36, 1436/6.6=21...(9) HB3 LYS 77 - H ASP 74 far 7 100 8 - 4.5-5.3 HB3 HIS 75 - H ASP 74 far 0 73 0 - 5.0-5.6 HB3 LYS 76 - H ASP 74 far 0 94 0 - 5.6-7.6 HB2 ARG 78 - H ASP 74 far 0 78 0 - 7.6-8.7 HB2 LYS 80 - H ASP 74 far 0 100 0 - 8.7-9.9 HB3 LYS 80 - H ASP 74 far 0 100 0 - 8.8-11.5 HB3 LYS 67 - H ASP 74 far 0 87 0 - 8.8-12.6 HB VAL 102 - H ASP 74 far 0 76 0 - 9.7-51.4 HB3 LYS 67 - H PHE 60 far 0 74 0 - 9.8-11.3 Violated in 5 structures by 0.02 A. Peak 304 from n15no.peaks (2.57, 8.52, 118.08 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 60 + H PHE 60 OK 95 96 100 98 2.4-2.6 3.9=82, 2.5/315=66, 461/465=30, 4.4/319=29...(8) HB3 TYR 59 + H PHE 60 OK 92 98 100 94 3.8-4.2 4.1=73, 2293/4.5=38, 1769/325=31, 6.9/315=15...(8) HG2 GLU 91 - H ASP 74 far 0 83 0 - 7.2-30.2 HB2 HIS 69 - H PHE 60 far 0 93 0 - 7.9-8.6 HG3 GLN 81 - H ASP 74 far 0 91 0 - 9.5-13.9 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 4 assignments used, quality = 0.89: * H HIS 75 + H ASP 74 OK 89 93 100 96 2.6-2.7 522=73, 4.4/323=42, 1829/314=40, 519/6.9=13...(12) H ARG 78 - H ASP 74 far 0 100 0 - 6.4-6.8 HE21 GLN 81 - H ASP 74 far 0 100 0 - 8.6-14.3 H LEU 45 - H PHE 60 far 0 52 0 - 8.9-9.5 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 7 assignments used, quality = 0.89: HG3 LYS 73 + H ASP 74 OK 83 85 100 98 4.2-4.3 2.9/302=74, 5.2=62, 4.9/1521=45, 2282/3.6=30...(9) HG3 LYS 76 + H ASP 74 OK 33 99 50 67 4.3-6.4 528/522=36, 1922/7.8=18, 2282/3.6=14, 8.9/320=13...(6) HD3 LYS 76 - H ASP 74 far 0 100 0 - 5.4-6.8 HD3 LYS 67 - H ASP 74 far 0 96 0 - 7.7-11.0 HD3 LYS 80 - H ASP 74 far 0 80 0 - 8.1-12.3 HG2 ARG 71 - H ASP 74 far 0 100 0 - 9.0-10.8 HD3 LYS 67 - H PHE 60 far 0 85 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (2.92, 8.50, 118.06 ppm; 3.71 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.87: * HB3 ASP 74 + H ASP 74 OK 87 89 100 98 2.1-3.6 1.8/323=80, 4.0=79, 1829/309=38, 7.0/302=15...(7) HB3 TYR 101 - H ASP 74 far 0 76 0 - 5.9-49.7 HB2 CYS 53 - H PHE 60 far 0 86 0 - 5.9-7.9 HB3 ASP 62 - H PHE 60 far 0 80 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.08, 8.52, 118.06 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.92: * QD PHE 60 + H PHE 60 OK 92 98 100 93 2.3-2.9 4.5=50, 2.2/319=40, 2.5/304=30, 994/465=29...(9) 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 = 0.57: * HA ARG 52 + H PHE 60 OK 57 90 100 63 2.0-3.1 300/315=44, 5.4/328=28, 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 2 assignments used, quality = 1.00: * HA LYS 73 + H ASP 74 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 77 - H ASP 74 far 0 100 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 319 from n15no.peaks (6.75, 8.52, 118.06 ppm; 4.79 A increased from 4.51 A): 1 out of 1 assignment used, quality = 0.71: * QE PHE 60 + H PHE 60 OK 71 72 100 99 4.5-4.9 2.2/315=95, 6.5=40, 4.4/304=32, 6.7/465=31...(7) Violated in 2 structures by 0.01 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 85 100 46 3.5-4.3 ~2685=36, 2702/3.6=12, 8.9/310=4 HG2 ARG 58 - H PHE 60 far 0 53 0 - 7.0-8.1 Violated in 1 structures by 0.01 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 2.2-2.3 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 2.2-3.5 1831=81, 1.8/314=65, 4.4/309=32, 7.0/302=12...(7) HB2 ASN 65 - H PHE 60 far 0 93 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 325 from n15no.peaks (1.99, 8.51, 118.06 ppm; 4.33 A increased from 4.07 A): 1 out of 2 assignments used, quality = 0.59: HG3 PRO 46 + H PHE 60 OK 59 72 100 83 3.5-4.2 1769/4.1=49, 1766/4.1=48, 98/4.5=34 HB ILE 61 - H PHE 60 far 0 96 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 326 from n15no.peaks (3.09, 8.52, 118.06 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 60 + H PHE 60 OK 99 99 100 100 3.6-3.8 3.9=100 HB2 TYR 101 - H ASP 74 far 2 64 3 - 4.3-48.7 HE3 LYS 73 - H ASP 74 far 0 66 0 - 5.2-7.3 HB3 PHE 70 - H ASP 74 far 0 62 0 - 7.5-8.2 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 2.8-2.8 3.0=100 HA PRO 46 - H PHE 60 far 0 93 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.90, 8.52, 118.06 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 0.62: HA HIS 51 + H PHE 60 OK 62 93 100 67 4.8-5.1 5.4/317=53, 3.0/1522=29 Violated in 2 structures by 0.00 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: HB2 GLU 85 + H SER 88 far 2 96 3 - 3.7-9.2 HB3 GLU 90 + H SER 88 far 0 95 0 - 4.9-7.6 * HB3 GLU 91 + H SER 88 far 0 95 0 - 9.4-12.0 Violated in 20 structures by 2.12 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 2.0-3.6 34=95, 2.9/1530=34, 4.4/1787=33, 4.4/338=33...(8) Violated in 5 structures by 0.01 A. Peak 337 from n15no.peaks (4.43, 8.51, 117.23 ppm; 3.68 A increased from 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 37 + H ASN 38 OK 100 100 100 100 2.7-3.6 3.6=100 HA PHE 41 - H ASN 38 far 0 75 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (2.78, 8.51, 117.23 ppm; 3.78 A increased from 3.36 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASN 38 + H ASN 38 OK 98 99 100 99 2.2-3.6 1788=90, 1.8/1787=76, 4.4/336=43, 5.8/1530=22...(6) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (3.86, 8.51, 117.23 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.81: HD2 PRO 37 + H ASN 38 OK 60 100 98 61 2.6-3.5 5.6=29, 2401/1530=20, 7.9/338=10, 7.9/343=10...(6) * HD3 PRO 37 + H ASN 38 OK 53 100 98 55 3.8-4.2 5.6=29, 7.9/338=10, 7.9/343=10, 8.4/336=9...(6) HD2 PRO 43 - H ASN 38 poor 19 86 23 - 4.1-5.6 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 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (1.98, 8.51, 117.23 ppm; 4.09 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 37 + H ASN 38 OK 100 100 100 100 2.0-4.0 4.1=100 HB3 GLU 40 - H ASN 38 far 0 96 0 - 5.6-9.7 Violated in 0 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 = 0.97: * HB2 ASN 38 + H ASN 38 OK 97 98 100 100 2.1-3.7 1787=98, 1.8/338=75, 4.4/336=43, 1815/5.0=25...(7) 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 2 assignments used, quality = 1.00: * HB2 PRO 37 + H ASN 38 OK 100 100 100 100 1.9-4.4 4.1=100 HB2 PRO 43 - H ASN 38 far 0 57 0 - 6.0-7.6 Violated in 1 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 2 assignments used, quality = 0.00: HA3 GLY 97 + H SER 100 far 0 99 0 - 5.4-9.9 HA LYS 73 + H SER 100 far 0 70 0 - 8.0-45.5 Violated in 20 structures by 5.00 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 2 assignments used, quality = 0.98: * HB2 SER 100 + H SER 100 OK 91 94 100 97 2.2-4.1 3.9=82, 232/2.9=67, 83/4.6=33, 7.0/377=14 HA3 GLY 99 + H SER 100 OK 78 78 100 100 2.1-3.6 3.6=100 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 72 - H SER 100 far 0 62 0 - 5.6-47.4 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 - 4.2-6.6 HA LYS 73 + H GLY 99 far 0 71 0 - 7.5-42.5 Violated in 20 structures by 2.71 A. Peak 376 from n15no.peaks (4.54, 8.45, 109.94 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: * HA MET 98 + H GLY 99 OK 96 96 100 100 2.2-3.6 3.6=100 HA TYR 101 - H GLY 99 far 0 90 0 - 6.1-8.7 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 3 assignments used, quality = 0.68: * H SER 100 + H GLY 99 OK 68 95 100 71 2.1-4.0 4.5=68, 362/7.0=9 H GLY 97 - H GLY 99 far 0 98 0 - 4.8-8.1 H ALA 95 - H GLY 99 far 0 93 0 - 9.3-14.2 Violated in 4 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 1.9-3.3 4.6=38 H ARG 94 - H GLY 97 far 0 95 0 - 5.4-9.8 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 1 assignment used, quality = 0.98: * HA3 GLY 97 + H GLY 97 OK 98 98 100 100 2.3-2.9 2.9=100 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 1 assignment used, quality = 0.83: * HA ALA 96 + H GLY 97 OK 83 83 100 100 2.2-3.6 3.6=100 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 3 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 - 3.3-11.7 QB ALA 55 - H GLY 97 far 0 78 0 - 9.3-39.5 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 2.6-2.6 798=90, 2.9/398=50, 802/3.6=47, 1569/4.0=46...(8) HE1 HIS 69 - H LEU 54 far 0 43 0 - 5.6-8.7 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (1.72, 9.29, 130.48 ppm; 4.56 A increased from 4.06 A): 1 out of 2 assignments used, quality = 0.45: * HG LEU 54 + H LEU 54 OK 45 45 100 100 2.6-4.5 2.9/393=75, 5.2=66, ~2517=54, ~1355=54...(9) HD3 LYS 67 - H LEU 54 far 0 63 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 393 from n15no.peaks (1.87, 9.29, 130.48 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.75: * HB3 LEU 54 + H LEU 54 OK 75 76 100 100 2.1-2.4 4.0=96, 2.9/392=49, 1569/391=45, 1719/3.6=42...(10) HB3 LEU 66 - H LEU 54 far 0 80 0 - 6.6-9.0 HB3 HIS 75 - H LEU 54 far 0 55 0 - 8.0-10.1 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 3 assignments used, quality = 0.71: * HA LEU 54 + H LEU 54 OK 71 71 100 100 2.8-2.9 3.0=100 HA ALA 55 - H LEU 54 far 0 75 0 - 5.2-5.2 HA LEU 50 - H LEU 54 far 0 76 0 - 9.6-11.2 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 1 assignment used, quality = 0.78: * QD2 LEU 54 + H LEU 54 OK 78 78 100 100 2.6-3.8 4.4=100 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 1 assignment used, quality = 0.76: * HB3 CYS 53 + H LEU 54 OK 76 76 100 100 3.6-4.3 4.2=100 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 4.1-4.2 2.9/391=75, 1721/4.0=50, 1722/4.0=49, 5.9=47...(7) QB ALA 57 - H LEU 54 far 0 63 0 - 5.9-6.1 HB3 ARG 52 - H LEU 54 far 0 57 0 - 5.9-6.5 HG2 ARG 78 - H LEU 54 far 0 65 0 - 9.4-13.2 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 2 assignments used, quality = 0.00: HB2 ARG 52 + H LEU 54 far 0 55 0 - 6.5-6.9 HB3 LEU 79 + H LEU 54 far 0 47 0 - 8.5-14.2 Violated in 20 structures by 2.19 A. Peak 402 from n15no.peaks (4.44, 8.99, 123.20 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.88: * HA SER 72 + H LYS 73 OK 88 89 100 98 2.1-2.2 3.6=97, 3.0/406=22, 3.0/406=18, 6.8/1521=14 HB3 SER 100 - H LYS 73 far 2 94 3 - 3.9-48.9 HA ARG 71 - H LYS 73 far 0 82 0 - 5.0-5.7 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 2.7-3.6 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 2 assignments used, quality = 0.99: * HA LYS 73 + H LYS 73 OK 99 99 100 100 2.7-2.8 3.0=100 HA LYS 77 - H LYS 73 far 0 99 0 - 8.0-8.5 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 5 assignments used, quality = 0.95: * HB3 SER 72 + H LYS 73 OK 85 86 100 99 3.5-4.5 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 3.9-4.6 4.6=90, 3.0/402=78, 624/4.6=22, 7.3/1521=21...(6) HA ARG 94 - H LYS 73 far 0 91 0 - 8.8-37.0 HA ALA 95 - H LYS 73 far 0 65 0 - 9.8-36.4 HA ALA 92 - H LYS 73 far 0 99 0 - 9.9-34.2 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (1.66, 8.99, 123.20 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.95: * HG3 LYS 73 + H LYS 73 OK 94 96 100 98 1.8-2.2 4.9=71, 5.2/1521=40, 2282/3.0=38, ~2699=32...(10) HG3 LYS 76 + H LYS 73 OK 24 75 48 66 4.1-6.6 ~2682=31, 2282/3.0=18, ~2282=9, 528/8.0=9...(10) HG2 LYS 67 - H LYS 73 far 0 65 0 - 8.0-12.0 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 2.6-2.8 1521=100, 302/3.7=63, 5.2/408=32, 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=40, 717/715=39...(14) HB3 ASP 62 + H ASN 65 OK 44 58 100 76 2.8-3.4 3.8/422=32, 2040/414=25, 1882/3.6=17, 1055/417=15...(9) HB2 CYS 53 - H ASN 65 far 0 68 0 - 9.8-11.7 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 2 assignments used, quality = 0.95: * HB THR 64 + H ASN 65 OK 95 98 100 97 2.3-2.6 2037=67, 2.1/421=53, 238/240=44, 1045/1012=28...(10) HB THR 68 - H ASN 65 far 0 98 0 - 5.3-6.0 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 2 assignments used, quality = 0.96: * H THR 64 + H ASN 65 OK 96 96 100 100 2.5-2.7 240=96, 238/414=52, 4.0/421=40, 3.6/420=24...(15) H PHE 70 - H ASN 65 far 0 99 0 - 8.0-8.7 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 3.5-3.6 3.9=88, 1.8/412=50, 3.5/1012=47, 3.5/417=44...(14) Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (7.15, 8.78, 121.20 ppm; 4.16 A increased from 3.92 A): 1 out of 1 assignment used, quality = 0.98: * HD22 ASN 65 + H ASN 65 OK 98 98 100 100 2.4-4.0 1.7/1012=82, 3.5/416=62, 1054/414=48, 5.4=46...(13) Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (4.31, 8.78, 121.20 ppm; 3.71 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ASN 65 - H ASN 65 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...(16) 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 3 assignments used, quality = 0.83: HA SER 63 + H ASN 65 OK 62 82 78 97 4.2-4.5 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 - 7.4-7.9 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 3.4-3.8 2.1/414=81, 4.3=74, 4.0/240=49, 1049/1012=34...(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 98 3.4-3.7 1523/3.9=60, 1792/416=48, 877=30, 3.8/412=26...(13) 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; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.80: HB2 LEU 66 + H ASN 65 OK 80 80 100 99 4.3-5.0 713/715=73, 4.2/572=57, 6.8/416=35, 1.8/1512=33...(13) QG2 ILE 61 - H ASN 65 far 0 60 0 - 5.6-6.0 Violated in 2 structures by 0.01 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 - 9.8-10.7 HA LEU 54 - H HIS 51 far 0 95 0 - 10.0-10.8 Violated in 2 structures by 0.00 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 99 2.0-2.9 593=86, 3.0/428=57, 3.7/431=38, 599/436=35...(10) QE PHE 41 - H HIS 51 far 0 91 0 - 7.1-9.3 HZ PHE 41 - H HIS 51 far 0 95 0 - 9.2-11.8 H ARG 58 - H HIS 51 far 0 75 0 - 9.4-10.3 Violated in 0 structures by 0.00 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 2.6-3.9 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 2.4-4.2 4.4=86, 3.0/428=73, 3.7/429=60, 3.1/436=58...(11) HG2 ARG 52 - H HIS 51 far 0 72 0 - 5.8-7.2 HB3 LEU 45 - H HIS 51 far 0 99 0 - 6.3-7.3 Reference assignment not found: HB3 LEU 50 - H HIS 51 Violated in 2 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 2.7-3.9 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 2.5-3.7 283=84, 191/430=52, 192/4.0=48, 320/4.4=29...(10) Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (1.58, 8.79, 120.08 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.81: HB2 ARG 52 + H HIS 51 OK 64 72 100 88 3.8-4.6 4.0/438=56, 6.8=27, 7.2/430=23, 8.2/428=16...(9) * HG LEU 50 + H HIS 51 OK 47 100 48 100 4.0-5.5 2.1/436=76, 2.9/431=68, 3.7/428=68, 592/429=62...(8) HB3 LEU 79 - H HIS 51 far 0 82 0 - 9.7-14.2 Violated in 0 structures by 0.00 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 2.9-2.9 3.0=100 HA ASP 42 - H HIS 51 far 0 98 0 - 9.4-10.7 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 4 assignments used, quality = 0.99: * QD1 LEU 50 + H HIS 51 OK 99 100 100 100 2.9-3.9 3.1/431=64, 3.9/428=63, 599/429=59, 5.2=57...(11) HG LEU 66 - H HIS 51 far 0 100 0 - 5.0-6.6 QD1 ILE 61 - H HIS 51 far 0 99 0 - 7.7-8.8 QD2 LEU 82 - H HIS 51 far 0 66 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (0.80, 8.79, 120.08 ppm; 5.09 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 50 + H HIS 51 OK 100 100 100 100 4.2-5.0 2663=98, 2.1/436=91, 2385/428=89, 3.1/431=81...(10) Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (8.68, 8.79, 120.08 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.97: H ARG 52 + H HIS 51 OK 97 100 100 97 2.9-4.1 4.7=65, 4.3/430=45, 4.0/434=24, 6.4/433=23...(12) H CYS 53 - H HIS 51 far 0 56 0 - 6.7-7.3 HD21 ASN 65 - H HIS 51 far 0 97 0 - 8.7-10.9 Violated in 1 structures by 0.01 A. Peak 439 from n15no.peaks (2.55, 8.79, 120.08 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.49: * HB2 PHE 60 + H HIS 51 OK 49 93 100 53 4.7-5.1 2278=33, 3.9/1522=28 HB3 TYR 59 - H HIS 51 far 0 86 0 - 6.6-7.4 Violated in 3 structures by 0.01 A. Peak 441 from n15no.peaks (3.05, 8.79, 120.08 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB3 PHE 41 + H HIS 51 far 0 100 0 - 7.4-9.9 Violated in 20 structures by 3.53 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 3 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 far 0 91 0 - 4.3-4.5 HB3 ARG 52 - H CYS 56 far 0 72 0 - 7.2-7.6 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 2.6-2.8 797=91, 2.9/443=59, 801/445=35, 7.3/447=12...(12) HE1 HIS 69 - H CYS 56 far 8 79 10 - 2.6-6.2 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 1.9-2.2 472=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 2.9-2.9 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 2.3-2.6 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 1 assignment used, quality = 0.92: * HB3 CYS 56 + H CYS 56 OK 92 92 100 100 3.4-3.7 4.0=94, 1.8/447=77, 4.4/445=45, 2016/2250=30...(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 1 assignment used, quality = 0.76: * HB2 CYS 53 + H CYS 56 OK 76 77 100 98 2.5-3.4 1.8/2253=60, 477/472=56, 2250=54, 2017/447=47...(8) 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 1 assignment used, quality = 0.79: HA ALA 57 + H CYS 56 OK 79 79 100 99 4.1-4.4 2143=81, 2.9/445=77, 6.2/447=31, 6.2/448=31...(7) Violated in 1 structures by 0.00 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 2.1-2.3 1576=99, 2.1/1579=58, 3.2/456=46, 3.1/462=42...(15) HB2 LEU 66 - H ILE 61 far 0 95 0 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (1.98, 8.79, 116.96 ppm; 3.87 A increased from 3.64 A): 1 out of 2 assignments used, quality = 0.93: * HB ILE 61 + H ILE 61 OK 93 93 100 100 3.6-3.7 1579=97, 2.1/1576=82, 3.0/456=59, 3.0/460=53...(13) HG3 PRO 46 - H ILE 61 far 0 64 0 - 4.6-5.8 Violated in 0 structures by 0.00 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 2.4-2.6 3.6=100 HA TYR 59 - H ILE 61 far 0 96 0 - 6.4-6.5 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 3 assignments used, quality = 0.96: * HG13 ILE 61 + H ILE 61 OK 96 96 100 100 2.3-2.9 1590=68, 1.8/460=66, 3.2/1576=63, 2.1/462=62...(14) HB3 ARG 58 - H ILE 61 far 0 95 0 - 7.7-8.1 HB3 LEU 50 - H ILE 61 far 0 89 0 - 7.9-10.8 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 2.9-2.9 3.0=100 HA2 GLY 49 - H ILE 61 far 0 88 0 - 6.8-10.4 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 2.0-2.4 1.8/461=69, 4.6=64, 2.5/994=58, 2635/1576=42...(11) 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 2.2-2.4 4.6=62, 1574/1576=53, 4.4/454=41, 1591/460=40...(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 2.6-3.5 1.8/456=84, 4.5=77, 2.1/462=72, 3.2/1576=72...(14) HG3 LYS 67 - H ILE 61 far 0 86 0 - 8.9-11.2 Violated in 0 structures by 0.00 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 3.3-3.6 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 - 6.6-7.2 HB2 HIS 69 - H ILE 61 far 0 96 0 - 8.1-8.9 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 3.8-4.1 2.1/456=78, 3.1/1576=73, 2.1/460=71, 4.6=71...(13) HG LEU 66 - H ILE 61 far 0 80 0 - 5.4-7.8 QD1 LEU 50 - H ILE 61 far 0 81 0 - 6.6-8.0 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 3.9-4.2 1.8/2259=55, 2559/994=52, 2258=51, 1792/459=47 HB3 CYS 53 - H ILE 61 far 0 91 0 - 8.0-9.6 Violated in 0 structures by 0.00 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; 5.10 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.83: HB3 ASP 62 + H ILE 61 OK 83 83 100 100 4.9-5.1 3.8/459=76, 1581/460=61, 2159/4.6=57, 6.9=41...(9) HB2 CYS 53 - H ILE 61 far 0 89 0 - 8.8-11.0 Violated in 2 structures by 0.00 A. Peak 467 from n15no.peaks (3.88, 7.96, 122.90 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.86: * HA ALA 57 + H ALA 57 OK 86 86 100 100 2.3-2.3 2.9=100 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 2.7-2.8 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 2.7-2.9 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 1.9-2.2 445=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 3.4-3.8 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 1 assignment used, quality = 0.75: * HB3 CYS 56 + H ALA 57 OK 75 75 100 100 3.9-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (0.90, 7.96, 122.90 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.69: * QD2 LEU 54 + H ALA 57 OK 69 84 100 83 4.2-4.5 4.9/801=46, 3.9/2418=32, 7.1/477=26, 7.7/472=22 QG1 VAL 102 - H ALA 57 far 0 87 0 - 8.6-54.3 QG2 VAL 102 - H ALA 57 far 0 70 0 - 9.3-56.4 Violated in 0 structures by 0.00 A. Peak 477 from n15no.peaks (2.91, 7.96, 122.90 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.86: * HB2 CYS 53 + H ALA 57 OK 86 90 100 96 3.5-4.3 449/472=49, 2017/4.4=48, 2243/470=42, 2016/4.4=37...(8) Violated in 0 structures by 0.00 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 0 99 0 - 7.8-8.2 Violated in 20 structures by 2.75 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 7 assignments used, quality = 0.96: * HB3 HIS 69 + H HIS 69 OK 96 97 100 99 2.3-2.4 1.8/483=68, 4.0=62, 2176/490=33, 4.5/487=31...(13) HE3 LYS 67 - H HIS 69 far 0 56 0 - 5.4-9.0 HB2 CYS 53 - H HIS 69 far 0 72 0 - 6.7-8.2 HG SER 63 - H HIS 69 far 0 83 0 - 7.6-10.4 HB2 HIS 75 - H HIS 69 far 0 83 0 - 8.2-8.6 HB3 ASP 62 - H HIS 69 far 0 81 0 - 9.2-9.7 HE3 LYS 76 - H HIS 69 far 0 85 0 - 9.3-11.7 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 2.6-2.8 1.8/482=76, 4.0=69, 246/487=35, 4.0/495=26...(13) HB2 PHE 60 - H HIS 69 far 0 93 0 - 7.1-7.8 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 3 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 - 7.9-9.4 HA ALA 95 - H HIS 69 far 0 74 0 - 9.4-43.3 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 4 assignments used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.5-2.7 851=75, 849/486=46, 850/489=39, 571/573=32...(16) H GLY 97 - H HIS 69 far 0 64 0 - 8.2-46.9 H MET 98 - H HIS 69 far 0 89 0 - 8.4-49.6 H SER 100 - H HIS 69 far 0 97 0 - 9.5-54.4 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 2 assignments used, quality = 0.95: * HB THR 68 + H HIS 69 OK 95 98 100 97 3.0-3.1 2.1/489=58, 2170=48, 849/485=47, ~51=28...(13) HB THR 64 - H HIS 69 far 0 98 0 - 7.7-8.5 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 = 0.97: * H PHE 70 + H HIS 69 OK 97 97 100 100 2.3-2.5 1568=93, 246/483=41, 4.5/482=40, 855/485=36...(13) H THR 64 - H HIS 69 far 0 98 0 - 7.7-8.2 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 6 assignments used, quality = 0.99: HA LYS 67 + H HIS 69 OK 95 97 100 98 3.7-4.0 3.6/485=53, 3.0/573=42, 1985/4.6=34, 5.4/490=28...(16) * 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 - 6.9-7.3 HA3 GLY 99 - H HIS 69 far 0 54 0 - 7.9-52.7 HB3 SER 63 - H HIS 69 far 0 98 0 - 8.3-8.9 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 3.6-3.7 4.2=84, 2.1/486=78, 857/3.6=61, 850/485=54...(18) 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 = 0.75: * HA LEU 66 + H HIS 69 OK 75 76 100 98 3.2-3.6 1653=48, 2176/482=47, 3.6/573=40, 1163/494=40...(12) Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (3.12, 7.58, 122.86 ppm; 4.67 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.97: HB3 PHE 70 + H HIS 69 OK 97 98 100 99 4.5-4.6 1511/487=66, 1510=55, 3.0/1514=44, 1509/645=42...(10) HB3 PHE 60 - H HIS 69 far 0 69 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (1.88, 7.58, 122.86 ppm; 5.00 A increased from 4.44 A): 2 out of 6 assignments used, quality = 0.98: * HB3 LYS 67 + H HIS 69 OK 89 89 100 100 4.7-5.4 848/485=81, 3.9/573=62, 3.0/488=49, 5.7/489=48...(12) HB3 LEU 66 + H HIS 69 OK 83 88 95 100 4.8-5.6 3.0/490=85, 3.1/494=70, 4.2/573=58, ~2178=35...(7) HB3 ARG 71 - H HIS 69 far 0 85 0 - 6.0-7.2 HB3 LYS 76 - H HIS 69 far 0 81 0 - 7.8-11.7 HB3 HIS 75 - H HIS 69 far 0 96 0 - 8.6-9.6 HB3 LEU 54 - H HIS 69 far 0 72 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (0.28, 7.58, 122.86 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.97: * QD1 LEU 66 + H HIS 69 OK 97 97 100 100 3.3-4.2 1910=78, 1163/490=72, 1905/495=45, 1911/573=44...(14) Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (6.21, 7.58, 122.86 ppm; 5.16 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.85: HD2 HIS 69 + H HIS 69 OK 85 85 100 100 4.7-5.0 4.0/482=81, 4.0/483=80, 5.6=77, 1905/494=59...(10) Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.45, 8.12, 126.99 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.89: * HA PHE 41 + H ASP 42 OK 89 99 100 89 2.9-3.6 3.6=65, 3.0/500=37, 3.7/505=26, 1712/497=17...(7) HA PRO 37 - H ASP 42 far 7 73 10 - 3.1-7.7 Violated in 3 structures by 0.07 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 3.2-3.8 4.0=77, 1.8/499=69, 1996/504=30, 1712/3.6=30...(9) HB3 ASP 36 - H ASP 42 far 0 99 0 - 5.2-11.2 Violated in 1 structures by 0.01 A. Peak 498 from n15no.peaks (8.13, 8.12, 126.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H ASP 42 + H ASP 42 OK 92 92 - 100 Peak 499 from n15no.peaks (2.38, 8.12, 126.99 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 42 + H ASP 42 OK 96 97 100 99 2.6-3.7 4.0=87, 1.8/497=78, 1995/504=29, 1711/3.6=28...(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 = 0.98: * HB3 PHE 41 + H ASP 42 OK 98 99 100 99 2.1-3.4 3.0/496=70, 4.3=69, 2.4/505=54, 930/4.6=40...(12) Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.82, 8.12, 126.99 ppm; 4.71 A increased from 4.18 A): 2 out of 2 assignments used, quality = 0.95: * HA3 GLY 48 + H ASP 42 OK 82 96 90 94 3.6-5.9 1.8/1560=84, 3.5/862=28, 5.3/1561=20, 8.5/507=17...(6) HD2 PRO 43 + H ASP 42 OK 71 71 100 100 3.6-4.5 4.8=95, ~2437=62, 4.8/497=56, 4.8/499=54...(9) Violated in 0 structures by 0.00 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 0 95 0 - 6.4-10.4 HA HIS 51 - H ASP 42 far 0 91 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 503 from n15no.peaks (3.58, 8.12, 126.99 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.56: HA2 GLY 48 + H ASP 42 OK 56 63 100 89 3.0-4.8 121/505=45, 1.8/501=39, 3.5/862=26, 5.3/1561=18...(8) Violated in 3 structures by 0.03 A. Peak 504 from n15no.peaks (0.63, 8.12, 126.99 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.90: * QD2 LEU 45 + H ASP 42 OK 90 94 100 95 3.4-5.2 1996/497=67, 1995/4.0=58, 2007=45, 2094/1561=22 Violated in 3 structures by 0.03 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 2.2-3.9 4.6=84, 2.4/500=80, 3.7/496=72, 121/1560=44...(16) 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 - 7.6-8.2 Violated in 20 structures by 3.10 A. Peak 507 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 50 + H ASP 42 OK 97 98 100 99 3.6-4.7 2386=76, 2.1/1578=72, 2384/500=64, 2507/505=51...(8) Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (2.23, 7.94, 119.80 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.89: * HB3 GLN 81 + H GLN 81 OK 89 93 100 96 2.1-3.4 3.9=69, 3.0/512=45, 3.0/513=39, 537/4.6=25...(12) HB3 PRO 86 - H GLN 81 far 0 99 0 - 5.5-13.6 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 3 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 100 100 2.8-2.9 2.9=100 HA LYS 80 + H GLN 81 OK 87 90 100 97 3.5-3.5 3.6=78, 3.0/510=48, 3.0/511=21, 3.0/511=21...(13) HA ARG 78 + H GLN 81 OK 23 82 98 29 3.1-3.7 6.8/510=11, 2427=8, 2589/3.9=4, 8.8/511=3...(6) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.59, 7.94, 119.80 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.97: * H LYS 80 + H GLN 81 OK 97 99 100 98 2.4-2.6 1287=87, 3.0/509=24, 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 7 assignments used, quality = 1.00: HB2 LYS 80 + H GLN 81 OK 96 100 100 96 2.9-3.8 4.2=76, 4.0/510=47, 3.0/509=27, 7.2/508=14...(13) * HB3 LYS 80 + H GLN 81 OK 96 100 100 96 2.8-3.8 4.2=76, 4.0/510=47, 3.0/509=27, 7.2/508=14...(12) HB2 ARG 78 - H GLN 81 far 0 76 0 - 5.1-5.6 HB3 LYS 77 - H GLN 81 far 0 99 0 - 5.2-6.2 HB3 GLU 85 - H GLN 81 far 0 96 0 - 6.1-11.0 HB3 LYS 76 - H GLN 81 far 0 93 0 - 6.4-7.8 HB3 LYS 73 - H GLN 81 far 0 100 0 - 9.2-11.5 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 99 2.9-4.0 3.0/508=68, 2210=67, 1.8/513=65, 586/2.9=55...(12) Violated in 2 structures by 0.02 A. Peak 513 from n15no.peaks (2.38, 7.94, 119.80 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.91: * HG2 GLN 81 + H GLN 81 OK 91 91 100 100 2.6-4.4 1.8/512=86, 3.0/508=77, 2213=67, 2214/2.9=46...(12) HG3 GLN 89 - H GLN 81 far 0 93 0 - 8.0-23.6 HG2 GLN 89 - H GLN 81 far 0 93 0 - 9.5-23.4 Violated in 2 structures by 0.01 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; 5.20 A increased from 4.38 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 80 + H GLN 81 OK 98 98 100 100 4.5-5.2 4.8=100 HD2 LYS 80 + H GLN 81 OK 96 100 100 96 3.3-5.4 6.1=61, 5.9/510=53, 3.8/511=40, 3.8/511=40...(6) HG2 LYS 80 + H GLN 81 OK 94 94 100 100 4.2-5.4 4.8=100 QB ALA 92 - H GLN 81 far 0 80 0 - 7.4-22.8 HG2 LYS 76 - H GLN 81 far 0 73 0 - 8.2-9.1 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 3 assignments used, quality = 0.86: HG LEU 82 + H GLN 81 OK 86 97 100 89 3.5-4.4 532/4.6=50, ~2528=28, 2174/6.9=25, 8.1=16...(9) HD3 LYS 77 - H GLN 81 far 0 70 0 - 6.2-8.1 HG3 ARG 94 - H GLN 81 far 0 68 0 - 9.3-30.4 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 5 assignments used, quality = 0.97: * HB2 HIS 75 + H HIS 75 OK 97 99 100 98 2.1-2.4 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 - 5.2-6.3 HE3 LYS 67 - H HIS 75 far 0 94 0 - 6.7-12.3 HE3 LYS 80 - H HIS 75 far 0 84 0 - 8.4-12.6 HD2 ARG 94 - H HIS 75 far 0 99 0 - 8.9-37.6 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 7 assignments used, quality = 0.91: * HB3 HIS 75 + H HIS 75 OK 91 95 100 95 2.6-3.0 1.8/517=68, 4.0=60, 2388/1280=33, 214/5.7=19...(9) HB3 LYS 77 - H HIS 75 far 0 57 0 - 4.4-5.1 HB3 LYS 76 - H HIS 75 far 0 78 0 - 4.8-6.0 HB2 ARG 78 - H HIS 75 far 0 93 0 - 5.6-6.7 HB3 ARG 71 - H HIS 75 far 0 89 0 - 7.4-8.5 HB3 LYS 67 - H HIS 75 far 0 87 0 - 8.3-11.0 HB3 LEU 66 - H HIS 75 far 0 92 0 - 9.5-13.2 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 2.8-2.9 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 3.5-3.5 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 2.6-2.7 309=81, 323/4.4=45, 314/4.4=43, 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 2 assignments used, quality = 0.49: * HB3 SER 72 + H HIS 75 OK 30 99 100 30 2.1-3.7 2677/522=24, 406/8.0=7 HB2 SER 72 + H HIS 75 OK 28 98 100 29 2.7-4.6 2677/522=24, 406/8.0=5 Violated in 0 structures by 0.00 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 far 0 57 0 - 5.8-7.6 HA LYS 67 + H HIS 75 far 0 80 0 - 7.3-8.5 Violated in 20 structures by 1.44 A. Peak 528 from n15no.peaks (1.68, 7.51, 119.41 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.97: HG3 LYS 76 + H HIS 75 OK 95 98 100 97 3.5-4.9 1922/1280=62, 169/5.8=41, 2681/5.7=32, 2457/517=31...(11) HD3 LYS 76 + H HIS 75 OK 28 92 38 80 4.7-6.1 6.1/1280=39, 8.4/519=17, 8.4/517=17, 8.7=16...(9) HG3 LYS 73 - H HIS 75 far 0 96 0 - 5.6-5.9 HD3 LYS 67 - H HIS 75 far 0 78 0 - 6.8-9.7 HG2 ARG 71 - H HIS 75 far 0 91 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (1.46, 7.51, 119.41 ppm; 4.58 A): 0 out of 8 assignments used, quality = 0.00: HG2 ARG 78 + H HIS 75 far 2 73 3 - 5.1-6.6 HD2 LYS 80 + H HIS 75 far 0 78 0 - 7.2-10.7 HG3 LYS 67 + H HIS 75 far 0 87 0 - 7.5-10.6 HG2 LYS 80 + H HIS 75 far 0 94 0 - 8.1-11.1 QB ALA 55 + H HIS 75 far 0 63 0 - 8.3-10.3 HG3 LYS 80 + H HIS 75 far 0 87 0 - 8.3-11.4 QB ALA 92 + H HIS 75 far 0 99 0 - 8.9-28.0 HB2 LEU 79 + H HIS 75 far 0 96 0 - 9.1-9.4 Violated in 20 structures by 1.28 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 1.9-2.5 1933=59, 2.1/535=55, 3.0/534=46, 3.0/1685=43...(11) 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 2 assignments used, quality = 0.92: * HB2 LEU 82 + H LEU 82 OK 92 92 100 100 3.6-3.6 1684=93, 1.8/1685=70, 3.0/532=66, 1683/535=57...(10) HB3 LEU 79 - H LEU 82 far 0 98 0 - 4.7-5.8 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 1 assignment used, quality = 0.98: * QD2 LEU 82 + H LEU 82 OK 98 98 100 100 1.9-3.3 2525=88, 2.1/532=79, 2527/3.0=61, 1683/1684=57...(10) 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 2.6-3.6 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 - 5.8-13.7 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 3 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 72 89 100 81 3.5-4.5 5.4/1497=28, 6.1/537=23, 6.9=19, 509/4.6=19...(9) HA ARG 78 - H LEU 82 far 2 82 3 - 4.2-5.5 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 = 0.99: HB2 LYS 80 + H LYS 80 OK 93 99 100 94 2.1-2.9 4.0=53, 4.2/510=32, 3.8/543=31, 1.8/2205=23...(15) * HB3 LYS 80 + H LYS 80 OK 93 99 100 93 2.3-3.6 4.0=53, 4.2/510=32, 3.8/543=31, 1.8/2205=23...(15) HB3 LYS 76 - H LYS 80 far 0 91 0 - 4.4-5.6 HB2 ARG 78 - H LYS 80 far 0 74 0 - 4.6-5.2 HB3 GLU 85 - H LYS 80 far 0 95 0 - 5.0-13.1 HB3 LYS 77 - H LYS 80 far 0 98 0 - 5.4-5.8 HB3 LYS 73 - H LYS 80 far 0 99 0 - 8.2-10.2 HB3 HIS 75 - H LYS 80 far 0 69 0 - 8.8-9.3 HB3 LYS 67 - H LYS 80 far 0 83 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (4.12, 7.59, 119.00 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.95: * HA LYS 80 + H LYS 80 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 78 - H LYS 80 far 12 98 13 - 3.8-4.4 HA GLN 81 - H LYS 80 far 0 58 0 - 5.0-5.2 HA HIS 75 - H LYS 80 far 0 98 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (1.50, 7.59, 119.00 ppm; 4.13 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.68: HD2 LYS 80 + H LYS 80 OK 68 69 100 99 2.5-3.9 1.8/2338=48, ~729=43, ~2686=42, ~218=42...(13) HG2 LYS 76 - H LYS 80 far 0 99 0 - 6.4-6.9 Reference assignment not found: HG3 LYS 80 - H LYS 80 Violated in 0 structures by 0.00 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 2.4-3.5 4.2=72, 579/577=53, 3.0/550=51, 3.1/548=42...(12) HG3 LYS 77 - H LYS 80 far 0 94 0 - 5.7-7.3 HB2 LEU 82 - H LYS 80 far 0 94 0 - 6.9-7.5 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 3.5-3.5 3.6=100 HB3 SER 88 - H LYS 80 far 0 85 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (4.00, 7.59, 119.00 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.60: * HA LYS 77 + H LYS 80 OK 60 71 100 85 3.4-3.8 2417=62, 6.8/577=24, 8.5/544=12, 2266/4.0=12...(9) HB3 SER 83 - H LYS 80 far 2 83 3 - 4.4-8.3 HA LYS 73 - H LYS 80 far 0 74 0 - 7.8-8.6 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 3.4-4.4 2.1/550=85, 3.1/544=78, 5.1=77, 4.7/577=59...(14) QD2 LEU 66 - H LYS 80 far 0 97 0 - 7.2-11.1 Violated in 2 structures by 0.00 A. Peak 549 from n15no.peaks (1.67, 7.59, 119.00 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 76 + H LYS 80 far 0 94 0 - 5.3-6.9 HD3 LYS 67 + H LYS 80 far 0 58 0 - 7.2-11.1 HD3 LYS 76 + H LYS 80 far 0 79 0 - 7.5-8.4 Violated in 20 structures by 1.78 A. Peak 550 from n15no.peaks (1.36, 7.59, 119.00 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.96: * HG LEU 79 + H LYS 80 OK 96 98 100 98 2.5-3.9 3.0/544=67, 2.1/548=60, 1919/577=51, 5.6=41...(9) HG2 ARG 94 - H LYS 80 far 0 66 0 - 8.6-30.3 Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (2.00, 7.59, 119.00 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 78 + H LYS 80 far 2 66 3 - 4.1-6.1 HB2 GLU 85 + H LYS 80 far 0 79 0 - 6.6-13.1 Violated in 20 structures by 2.12 A. Peak 552 from n15no.peaks (1.83, 7.59, 119.00 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 86 + H LYS 80 far 0 79 0 - 5.9-14.4 Violated in 20 structures by 7.20 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; 4.06 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.98: * QG2 VAL 84 + H VAL 84 OK 98 98 100 100 2.2-3.9 4.0=100 Violated in 0 structures by 0.00 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 - 9.3-17.5 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 2 assignments used, quality = 0.96: * HA SER 83 + H VAL 84 OK 96 96 100 100 2.9-3.5 3.6=100 HA PRO 86 - H VAL 84 far 0 98 0 - 5.1-8.9 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 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (8.25, 7.75, 119.03 ppm; 4.47 A increased from 3.97 A): 1 out of 1 assignment used, quality = 0.75: * H GLU 85 + H VAL 84 OK 75 75 100 100 2.6-4.3 901=93, 899/3.0=81, 2492/4.0=58, 1847/3.9=57...(8) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (3.97, 7.75, 119.03 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.90: * HB3 SER 83 + H VAL 84 OK 90 93 100 98 2.9-4.2 2223=92, 665/4.6=51, 7.6/901=19, 8.4/561=14 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (1.73, 7.75, 119.03 ppm; 5.38 A increased from 5.07 A): 1 out of 3 assignments used, quality = 0.73: HG LEU 82 + H VAL 84 OK 73 84 100 86 4.7-5.3 667/4.6=44, 7.6/2424=29, 1933/7.6=28, 8.4=27...(6) HD3 LYS 80 - H VAL 84 poor 15 67 23 - 3.6-8.2 HD3 LYS 77 - H VAL 84 far 0 90 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (1.88, 7.98, 118.48 ppm; 3.09 A): 2 out of 6 assignments used, quality = 0.97: * HB3 LYS 67 + H LYS 67 OK 90 94 100 97 2.1-2.5 3.9=49, 2.9/565=42, 2.9/568=33, 848/571=33...(16) HB3 LEU 66 + H LYS 67 OK 66 90 78 96 2.2-3.9 1.8/567=41, 4.2=40, 4.1/564=29, 3.1/570=28...(16) HB3 LYS 76 - H LYS 67 far 0 86 0 - 5.7-10.9 HB3 HIS 75 - H LYS 67 far 0 99 0 - 9.1-10.3 HB3 ARG 71 - H LYS 67 far 0 86 0 - 9.1-10.3 HB3 LYS 73 - H LYS 67 far 0 59 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (3.79, 7.98, 118.48 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 67 + H LYS 67 OK 100 100 100 100 2.7-2.8 3.0=100 HA SER 63 + H LYS 67 OK 88 95 100 93 3.2-3.8 716/564=39, 1977=38, 1965/4.2=31, 1966/567=27...(10) HB3 SER 63 - H LYS 67 far 0 96 0 - 4.2-4.9 HA THR 68 - H LYS 67 far 0 92 0 - 5.4-5.5 HA PHE 70 - H LYS 67 far 0 99 0 - 7.3-7.8 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 2.5-2.6 714=92, 712/4.2=39, 713/567=39, 716/1977=33...(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 2.3-3.2 1.8/568=57, 1927=53, 1235/3.0=46, 2.9/562=37...(18) HD2 LYS 76 - H LYS 67 far 0 97 0 - 4.8-9.7 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 2.3-3.9 4.2=94, 713/564=58, 3.1/570=53, 3.0/1540=49...(18) QG2 ILE 61 - H LYS 67 far 0 80 0 - 8.5-9.0 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 9 assignments used, quality = 0.89: * HG3 LYS 67 + H LYS 67 OK 89 90 100 100 2.2-4.0 1.8/565=89, 162/3.0=67, 1928=63, 2.9/562=46...(17) QB ALA 92 - H LYS 67 far 0 100 0 - 7.7-31.7 HG3 LYS 80 - H LYS 67 far 0 90 0 - 8.4-15.2 HG2 LYS 80 - H LYS 67 far 0 96 0 - 8.5-15.2 HB2 LEU 79 - H LYS 67 far 0 97 0 - 8.6-12.3 HD2 LYS 80 - H LYS 67 far 0 80 0 - 9.2-14.0 QB ALA 55 - H LYS 67 far 0 65 0 - 9.5-10.8 QB ALA 96 - H LYS 67 far 0 90 0 - 9.6-37.8 HB3 ARG 52 - H LYS 67 far 0 84 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (2.90, 7.98, 118.48 ppm; 5.50 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.84: * HB3 ASN 65 + H LYS 67 OK 84 84 100 100 5.3-5.6 717/564=87, 3.9/572=73, 6.6/570=43, 6.8/567=43...(8) Violated in 8 structures by 0.02 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 2.5-4.7 5.0=70, 3.1/567=67, 2.1/1540=66, 2.1/1911=63...(17) QD2 LEU 79 - H LYS 67 far 0 97 0 - 5.4-7.7 Violated in 2 structures by 0.03 A. Peak 571 from n15no.peaks (8.14, 7.98, 118.48 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.93: * H THR 68 + H LYS 67 OK 93 94 100 99 2.8-2.9 854=72, 848/3.9=41, 1228/573=34, 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 = 0.91: H ASN 65 + H LYS 67 OK 91 92 100 99 4.2-4.4 715/564=70, 425/4.2=47, 3.9/569=44, 6.8/1977=28...(11) H ILE 61 - H LYS 67 far 0 97 0 - 7.5-8.3 H HIS 51 - H LYS 67 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (7.57, 7.98, 118.48 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.94: H HIS 69 + H LYS 67 OK 94 94 100 100 3.9-4.1 1228/571=75, 490/3.6=70, 488/3.0=45, 494/1911=43...(12) ! QE PHE 70 - H LYS 67 poor 20 99 20 - 4.4-5.8 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 ASP 62 + H LYS 67 far 0 98 0 - 6.9-7.5 HA2 GLY 47 + H LYS 67 far 0 87 0 - 9.2-12.2 Violated in 20 structures by 2.36 A. Peak 575 from n15no.peaks (6.51, 7.98, 118.48 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.89: * QD PHE 70 + H LYS 67 OK 89 91 100 98 3.8-4.9 ~2189=51, 256/1911=47, 172/1540=47, 170/3.0=45...(8) Violated in 3 structures by 0.01 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 2 assignments used, quality = 0.99: * H LYS 80 + H LEU 79 OK 99 99 100 100 2.4-2.7 1288=98, 544/579=44, 4.2/588=38, 550/1919=32...(17) QE PHE 70 - H LEU 79 far 0 63 0 - 7.6-9.5 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 1 assignment used, quality = 0.00: * HG2 LYS 77 + H LEU 79 far 0 78 0 - 6.1-6.6 Violated in 20 structures by 2.96 A. Peak 579 from n15no.peaks (1.58, 7.84, 118.34 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.83: * HB3 LEU 79 + H LEU 79 OK 83 83 100 100 2.7-3.5 1.8/588=71, 4.0=69, 3.0/585=55, 3.1/586=44...(12) HG3 LYS 77 - H LEU 79 far 0 96 0 - 4.8-7.4 HB2 LEU 82 - H LEU 79 far 0 96 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 581 from n15no.peaks (1.91, 7.84, 118.34 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.82: * HB2 ARG 78 + H LEU 79 OK 82 87 100 95 2.3-2.6 4.6=53, 3.0/582=50, 3.9/1558=47, 7.0/579=16...(9) HB2 LYS 80 - H LEU 79 far 5 99 5 - 4.2-5.2 HB3 LYS 80 - H LEU 79 far 0 99 0 - 4.5-6.1 HB3 LYS 77 - H LEU 79 far 0 100 0 - 5.0-5.5 HB3 LYS 76 - H LEU 79 far 0 98 0 - 5.1-5.5 HB3 GLU 85 - H LEU 79 far 0 99 0 - 6.0-14.8 HB3 HIS 75 - H LEU 79 far 0 83 0 - 6.7-7.3 HB3 LYS 73 - H LEU 79 far 0 100 0 - 8.7-10.0 HB3 LYS 67 - H LEU 79 far 0 93 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (2.02, 7.84, 118.34 ppm; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.95: * HG3 ARG 78 + H LEU 79 OK 95 96 100 98 1.8-4.0 3.0/1519=69, 5.2=53, 767/1558=52, 2523/3.6=28...(11) HB2 GLU 85 - H LEU 79 far 0 99 0 - 7.5-14.9 HB3 GLU 91 - H LEU 79 far 0 94 0 - 8.7-27.6 Violated in 1 structures by 0.01 A. Peak 583 from n15no.peaks (3.86, 7.84, 118.34 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 79 + H LEU 79 OK 99 99 100 100 2.8-2.8 3.0=100 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 4 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 0 99 0 - 4.7-5.5 HA LYS 80 - H LEU 79 far 0 97 0 - 5.0-5.3 HA GLN 81 - H LEU 79 far 0 63 0 - 6.7-7.0 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 1.7-1.9 2.1/586=54, 3.0/579=53, 3.0/588=53, 2.1/587=50...(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 1.9-2.7 2.1/585=83, 2201=74, 939/3.0=68, 2.1/587=67...(11) Violated in 0 structures by 0.00 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 3.4-3.5 2.1/585=87, 2.1/586=76, 4.7=75, 3.1/579=71...(12) QD2 LEU 66 - H LEU 79 far 0 68 0 - 6.7-10.3 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 8 assignments used, quality = 0.92: * HB2 LEU 79 + H LEU 79 OK 92 92 100 100 3.0-3.6 1.8/579=74, 4.0=72, 3.0/585=57, 3.1/586=46...(12) HD2 LYS 80 - H LEU 79 far 2 92 3 - 4.2-6.2 HG2 ARG 78 - H LEU 79 far 1 60 3 - 3.6-4.9 HG2 LYS 80 - H LEU 79 far 0 100 0 - 4.3-7.0 HG3 LYS 80 - H LEU 79 far 0 97 0 - 5.7-7.1 QB ALA 92 - H LEU 79 far 0 100 0 - 6.1-25.4 HG3 LYS 67 - H LEU 79 far 0 97 0 - 7.5-12.7 QB ALA 96 - H LEU 79 far 0 97 0 - 9.2-31.3 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 3.1-3.3 1963=71, 1657/588=46, 2188/587=45, 1656/4.0=43 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (1.58, 7.28, 118.08 ppm; 4.01 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 50 + H LEU 50 OK 99 99 100 100 1.9-4.0 2103=92, 2.1/2511=71, 2.1/2104=68, ~2385=41...(7) HB2 ARG 52 - H LEU 50 far 4 58 8 - 4.2-5.7 Violated in 0 structures by 0.00 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 2.0-2.9 429=98, 428/3.0=61, 431/3.7=41, 436/599=37...(11) H ILE 61 - H LEU 50 far 0 99 0 - 7.4-9.4 H ASN 65 - H LEU 50 far 0 66 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (1.30, 7.28, 118.08 ppm; 3.91 A increased from 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=100 HG LEU 45 - H LEU 50 far 0 98 0 - 6.9-8.2 HG13 ILE 61 - H LEU 50 far 0 79 0 - 8.9-11.6 HB3 ARG 58 - H LEU 50 far 0 64 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 595 from n15no.peaks (4.14, 7.28, 118.08 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.93: * HA LEU 50 + H LEU 50 OK 93 93 100 100 2.7-2.9 3.0=100 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 2.2-4.2 2104=88, 319/3.0=79, 2.1/2511=77, 2.1/592=76...(7) Violated in 0 structures by 0.00 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 2.7-3.8 3.7=100 Violated in 2 structures by 0.00 A. Peak 598 from n15no.peaks (7.92, 7.28, 118.08 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.94: * H GLY 49 + H LEU 50 OK 94 96 100 98 1.7-3.0 863=92, 1686/4.5=32, 872/2103=19, 6.9/596=19...(8) H THR 64 - H LEU 50 far 0 93 0 - 9.4-10.8 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 1.8-3.1 2511=90, 2.1/592=71, 2.1/2104=69, 436/429=47...(9) HG LEU 66 - H LEU 50 far 0 99 0 - 7.2-9.0 QD1 ILE 61 - H LEU 50 far 0 99 0 - 8.4-9.9 QD2 LEU 82 - H LEU 50 far 0 66 0 - 9.7-17.1 Violated in 0 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 2.8-3.6 3.5=100 HA ILE 61 - H LEU 50 far 0 81 0 - 5.7-8.0 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 2 assignments used, quality = 0.00: HB3 ARG 52 + H LEU 50 far 0 83 0 - 5.7-7.0 HD2 LYS 80 + H LEU 50 far 0 79 0 - 9.2-21.0 Violated in 20 structures by 1.80 A. Peak 607 from n15no.peaks (1.88, 7.64, 117.40 ppm; 3.13 A): 1 out of 9 assignments used, quality = 0.84: HB3 LYS 76 + H LYS 76 OK 84 86 100 97 2.6-3.3 3.7=58, 3.0/612=37, 3.0/1922=29, 4.5/827=26...(15) HB3 HIS 75 - H LYS 76 far 0 99 0 - 3.8-4.1 HB3 LYS 77 - H LYS 76 far 0 68 0 - 4.5-4.6 HB3 LYS 73 - H LYS 76 far 0 60 0 - 4.9-5.8 HB2 ARG 78 - H LYS 76 far 0 98 0 - 5.1-6.0 HB3 LYS 67 - H LYS 76 far 0 94 0 - 6.4-9.7 HB3 LEU 66 - H LYS 76 far 0 90 0 - 7.3-11.8 HB3 ARG 71 - H LYS 76 far 0 86 0 - 7.8-9.5 HB3 GLU 85 - H LYS 76 far 0 80 0 - 7.9-18.8 Violated in 2 structures by 0.01 A. Peak 608 from n15no.peaks (1.67, 7.64, 117.40 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 99 99 100 100 1.7-2.7 1.8/612=65, 3.0/607=64, 1922=53, 169/3.0=50...(17) HD3 LYS 76 + H LYS 76 OK 89 92 98 99 3.2-4.1 3.0/612=51, 3.8/607=50, 1.8/2680=45, 3.0/1922=41...(19) HD3 LYS 67 - H LYS 76 far 0 76 0 - 4.8-7.7 HG3 LYS 73 - H LYS 76 far 0 99 0 - 5.7-6.2 HG2 ARG 71 - H LYS 76 far 0 90 0 - 9.4-11.0 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 7 assignments used, quality = 0.99: * HB2 HIS 75 + H LYS 76 OK 95 97 100 98 2.4-2.9 2028=60, 1.8/2388=56, 517/1280=49, 4.0/615=31...(11) HE3 LYS 76 + H LYS 76 OK 86 98 90 98 3.3-4.6 3.9/612=43, 3.0/2680=41, 2261/1302=41, 4.8/607=38...(12) HE3 LYS 67 - H LYS 76 far 0 81 0 - 4.5-10.7 HE3 LYS 80 - H LYS 76 far 0 63 0 - 6.2-10.0 HG SER 63 - H LYS 76 far 0 97 0 - 8.2-12.5 HD2 ARG 94 - H LYS 76 far 0 98 0 - 8.4-35.7 HB3 HIS 69 - H LYS 76 far 0 100 0 - 9.3-10.8 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 2.9-2.9 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 1.8-3.6 3.0/607=73, 1925=70, 1.8/1922=60, 170/3.0=58...(16) HD2 LYS 80 - H LYS 76 far 0 93 0 - 4.9-8.1 HG2 LYS 80 - H LYS 76 far 0 73 0 - 5.5-8.9 HG3 LYS 67 - H LYS 76 far 0 85 0 - 5.5-8.7 HG3 LYS 80 - H LYS 76 far 0 85 0 - 5.9-8.9 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): 1 out of 3 assignments used, quality = 0.99: * H HIS 75 + H LYS 76 OK 99 100 100 99 2.4-2.9 1280=90, 517/2028=34, 519/2388=34, 826/827=19...(13) H ARG 78 - H LYS 76 far 2 99 3 - 3.8-4.3 HE21 GLN 81 - H LYS 76 far 0 93 0 - 8.3-12.7 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 1 assignment used, quality = 0.62: HD2 HIS 75 + H LYS 76 OK 62 62 100 100 3.0-4.2 4.0/2028=65, 4.0/2388=63, 1964/3.0=56, 5.7/614=52...(10) 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 3 assignments used, quality = 0.99: HA ARG 71 + H SER 72 OK 97 100 100 97 2.5-3.6 3.6=81, 3.0/1066=52, 3.0/630=33, 1601/5.2=22...(9) HA SER 72 + H SER 72 OK 60 60 100 100 2.6-2.9 3.0=100 HB3 SER 100 - H SER 72 far 0 100 0 - 6.4-51.0 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 = 0.97: * HB3 SER 72 + H SER 72 OK 86 100 100 86 2.7-3.9 4.1=70, 406/4.6=14, 7.2/1066=12, 7.4/630=11...(9) HB2 SER 72 + H SER 72 OK 82 96 100 85 2.1-3.7 4.1=70, 7.2/1066=12, 7.4/630=11, 6.4/621=11...(9) HA HIS 69 - H SER 72 far 0 60 0 - 6.0-7.5 HA ALA 95 - H SER 72 far 0 95 0 - 8.6-40.1 HA ARG 94 - H SER 72 far 0 100 0 - 9.6-40.6 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (1.85, 7.83, 117.17 ppm; 4.41 A increased from 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 71 + H SER 72 OK 97 97 100 100 2.4-4.4 4.7=85, 1.8/630=74, 3.8/1066=68, 3.0/621=50...(9) HG3 ARG 71 + H SER 72 OK 96 98 100 98 4.1-4.9 1603/1066=63, 5.2=63, 3.0/630=61, 3.9/621=41...(9) HB3 LEU 66 - H SER 72 far 0 95 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (3.79, 7.83, 117.17 ppm; 4.88 A increased from 4.34 A): 2 out of 5 assignments used, quality = 0.96: HA PHE 70 + H SER 72 OK 94 94 100 99 3.3-4.7 3.6/1066=82, 2619/629=40, 6.1/630=37, 6.9=35...(10) HA LYS 67 + H SER 72 OK 39 100 55 71 4.2-7.5 1979/7.0=31, 2189/7.6=25, 1985/7.9=23, 640/1066=19 HA THR 68 - H SER 72 far 14 83 18 - 5.2-7.0 HA SER 63 - H SER 72 far 0 87 0 - 9.7-12.8 HB3 SER 63 - H SER 72 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (1.65, 7.83, 117.17 ppm; 5.50 A increased from 4.53 A): 2 out of 4 assignments used, quality = 0.86: HG3 LYS 73 + H SER 72 OK 79 92 100 86 4.6-5.5 408/4.6=53, 7.9=33, 2282/6.3=25, 7.7/624=18...(7) HD2 LYS 76 + H SER 72 OK 31 71 78 57 3.2-7.7 2682/6.3=41, 8.4/629=27 HG3 LYS 76 - H SER 72 poor 20 63 68 47 3.5-6.9 8.1/629=29, 408/4.6=13, 2282/6.3=12 HG2 LYS 67 - H SER 72 far 0 83 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (2.96, 7.83, 117.17 ppm; 4.73 A increased from 4.45 A): 1 out of 7 assignments used, quality = 0.47: HB2 HIS 75 + H SER 72 OK 47 100 100 47 3.4-4.7 2619/627=25, 1506/7.6=23, 8.4/628=4, 8.1/628=3 HE3 LYS 76 - H SER 72 far 0 100 0 - 5.6-8.6 HE3 LYS 67 - H SER 72 far 0 90 0 - 6.4-11.4 HB3 HIS 69 - H SER 72 far 0 99 0 - 7.0-7.9 HG SER 63 - H SER 72 far 0 100 0 - 9.1-13.5 HE3 LYS 80 - H SER 72 far 0 76 0 - 9.6-14.4 HD2 ARG 94 - H SER 72 far 0 100 0 - 9.7-40.1 Violated in 1 structures by 0.00 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 2.9-4.5 4.7=93, 3.8/1066=71, 3.0/621=52, 1.8/626=41...(9) Violated in 1 structures by 0.00 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 3.6-4.3 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 3 assignments used, quality = 0.99: HG3 ARG 71 + H ARG 71 OK 96 100 100 96 1.9-2.8 1603=51, 1.8/642=49, 2.8/647=32, 1886/2478=27...(10) * HB3 ARG 71 + H ARG 71 OK 71 78 95 96 2.8-3.9 3.8=65, 3.0/642=39, 3.0/1603=38, 4.7/1066=29...(10) HB3 LEU 66 - H ARG 71 far 0 73 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (7.85, 7.20, 115.49 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.75: * H SER 72 + H ARG 71 OK 75 78 100 96 2.9-3.4 1066=78, 621/3.0=25, 5.2/642=23, 5.2/1603=23...(13) Violated in 1 structures by 0.00 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 2.3-2.6 3.0=100 HB3 SER 100 - H ARG 71 far 0 90 0 - 8.9-54.2 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (2.09, 7.20, 115.49 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 100 100 2.3-3.9 3.8=100 Violated in 1 structures by 0.00 A. Peak 640 from n15no.peaks (3.79, 7.20, 115.49 ppm; 3.82 A): 3 out of 6 assignments used, quality = 0.99: * HA PHE 70 + H ARG 71 OK 94 94 100 100 2.9-3.5 3.6=100 HA THR 68 + H ARG 71 OK 81 82 100 98 3.3-4.2 2478=54, 3.6/645=42, 1886/1603=41, 1888/647=29...(12) HA LYS 67 + H ARG 71 OK 54 100 60 90 4.1-5.5 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 - 9.3-10.5 HA3 GLY 99 - H ARG 71 far 0 62 0 - 9.6-49.9 HB3 SER 63 - H ARG 71 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (1.69, 7.20, 115.49 ppm; 4.07 A increased from 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 71 + H ARG 71 OK 100 100 100 100 2.3-4.1 1602=89, 1.8/1603=75, 1601/3.0=61, 2.8/647=52...(11) HD3 LYS 67 - H ARG 71 far 2 99 3 - 4.4-7.9 HD3 LYS 76 - H ARG 71 far 0 100 0 - 5.1-6.7 HG3 LYS 76 - H ARG 71 far 0 97 0 - 5.5-8.6 HG3 LYS 73 - H ARG 71 far 0 75 0 - 6.8-8.0 Violated in 1 structures by 0.00 A. Peak 643 from n15no.peaks (3.11, 7.20, 115.49 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 70 + H ARG 71 OK 99 100 100 100 3.0-4.1 1509=97, 237/1567=65, 491/645=31, 6.8/1495=21...(13) Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (7.60, 7.20, 115.49 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.91: * H HIS 69 + H ARG 71 OK 91 93 100 98 3.6-4.3 244/1567=55, 3.6/2478=53, 1514/3.6=44, 1943/1495=43...(9) Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (4.23, 7.20, 115.49 ppm; 4.54 A increased from 4.27 A): 2 out of 4 assignments used, quality = 0.87: HA HIS 69 + H ARG 71 OK 80 80 100 99 3.5-4.3 3.6/1567=71, 2.9/645=68, 3.0/1495=55, 1891/2478=44...(9) HB2 SER 72 + H ARG 71 OK 37 100 43 88 4.9-5.8 4.1/1066=67, 7.2=25, 8.1/642=18, 8.1/1603=18...(7) HB3 SER 72 - H ARG 71 far 12 99 13 - 4.9-6.6 HA ALA 95 - H ARG 71 far 0 100 0 - 8.2-42.0 Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (3.23, 7.20, 115.49 ppm; 4.65 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.99: * HD3 ARG 71 + H ARG 71 OK 99 99 100 100 3.9-4.6 2.8/642=77, 2.8/1603=76, 452/3.8=65, 5.6=57...(11) Violated in 0 structures by 0.00 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): 1 out of 2 assignments used, quality = 0.61: HB3 ARG 58 + H ARG 58 OK 61 61 100 99 2.8-3.3 4.0=82, 3.0/657=49, 3.5/2382=34, 4.4/660=32...(10) ! HG3 ARG 58 - H ARG 58 far 2 100 3 - 4.0-4.7 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 2.8-3.0 3.6=94, 2.9/1327=53, 6.0/651=19, 6.2/656=17...(9) 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 2.3-2.5 4.0=100 QD1 LEU 54 - H ARG 58 far 0 79 0 - 6.0-7.5 HG LEU 66 - H ARG 58 far 0 69 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 655 from n15no.peaks (4.55, 7.26, 115.18 ppm; 4.10 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA ARG 58 - H ARG 58 Peak 656 from n15no.peaks (2.66, 7.26, 115.18 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.68: * HB2 CYS 56 + H ARG 58 OK 68 69 100 98 2.9-3.5 4.4/1327=51, 1.8/2342=41, 2020/4.0=41, 2017/2243=35...(10) Violated in 0 structures by 0.00 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 3.9-4.5 3.0/651=72, 5.0=65, 3.0/2382=50, 817/4.7=41...(9) Violated in 1 structures by 0.02 A. Peak 658 from n15no.peaks (4.17, 7.26, 115.18 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 659 from n15no.peaks (2.93, 7.26, 115.18 ppm; 4.22 A increased from 3.97 A): 2 out of 4 assignments used, quality = 1.00: HB2 CYS 53 + H ARG 58 OK 98 99 100 99 2.5-4.1 1.8/661=62, 2243=60, 2017/656=49, 753/757=48...(10) * HD2 ARG 58 + H ARG 58 OK 89 90 100 99 4.6-4.8 3.5/651=61, 3.0/657=59, 2382=52, 1395/3.0=45...(9) HB2 TYR 59 - H ARG 58 far 0 77 0 - 7.0-7.2 HB3 HIS 69 - H ARG 58 far 0 77 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (8.35, 7.26, 115.18 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.95: H TYR 59 + H ARG 58 OK 95 95 100 100 4.4-4.5 4.7=97, 811/3.0=82, 4.4/651=58, 816/4.0=53...(14) HE1 HIS 69 - H ARG 58 far 0 99 0 - 5.4-7.5 H ALA 55 - H ARG 58 far 0 61 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (2.78, 7.26, 115.18 ppm; 4.81 A increased from 4.52 A): 1 out of 1 assignment used, quality = 0.94: * HB3 CYS 53 + H ARG 58 OK 94 95 100 99 3.4-4.7 2247=71, 1.8/2243=69, 4.0/1528=61, 2246/663=46...(6) Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.21, 7.26, 115.18 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 46 + H ARG 58 far 0 92 0 - 9.3-10.3 Reference assignment not found: HB3 CYS 56 - H ARG 58 Violated in 20 structures by 5.16 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 4.3-4.8 758/757=55, 156/4.0=54, 277/4.0=49, 2246/661=44...(7) Violated in 5 structures by 0.01 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 = 0.87: * HB3 SER 83 + H SER 83 OK 87 98 100 88 2.1-3.4 2156=78, 2223/4.6=27, 7.3/671=10, 7.3/669=10...(6) 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 2 assignments used, quality = 0.94: * HA SER 83 + H SER 83 OK 94 94 100 100 2.7-2.9 2.9=100 HA PRO 86 - H SER 83 far 0 96 0 - 6.1-11.0 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 = 0.95: HG LEU 82 + H SER 83 OK 95 99 100 96 2.4-3.6 2.1/669=61, 3.0/671=50, 532/4.6=43, 5.4=38...(9) Reference assignment not found: HB3 LEU 82 - H SER 83 Violated in 1 structures by 0.01 A. Peak 668 from n15no.peaks (4.28, 7.85, 114.65 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.93: * HA LEU 82 + H SER 83 OK 93 93 100 100 3.4-3.5 3.6=100 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 2.4-4.2 2.1/667=81, 2527/3.6=60, 5.1=59, 3.1/671=59...(8) 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 4 assignments used, quality = 0.92: * HA GLN 81 + H SER 83 OK 80 93 100 87 3.8-4.7 2424/4.6=38, 2528/669=31, 6.4/671=27, 6.9=25...(8) HA LYS 80 + H SER 83 OK 59 98 100 61 2.9-3.4 538/4.6=19, 2528/669=18, 1498/4.6=17, 8.5/671=13...(6) HA ARG 78 - H SER 83 far 0 95 0 - 6.4-7.6 HA LEU 50 - H SER 83 far 0 80 0 - 9.4-18.8 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 3.5-4.0 4.6=85, 3.0/667=72, 3.1/669=63, 534/4.6=47...(7) HB3 LEU 79 - H SER 83 far 10 98 10 - 4.0-6.0 HG3 LYS 77 - H SER 83 far 0 63 0 - 9.9-11.9 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; 3.55 A increased from 3.34 A): 1 out of 1 assignment used, quality = 0.91: * HB3 ASP 62 + H SER 63 OK 91 97 100 94 3.4-3.6 2.9/680=57, 4.4=52, 875/4.6=33, 236/245=22...(9) Violated in 1 structures by 0.00 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 98 2.3-2.5 3.6=93, 2.9/679=54, 2.9/1331=35, 6.9/245=13...(7) HA2 GLY 47 - H SER 63 far 0 99 0 - 5.8-8.7 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 3 assignments used, quality = 0.97: * HA SER 63 + H SER 63 OK 97 97 100 100 2.8-2.8 3.0=100 HA3 GLY 48 - H SER 63 far 0 88 0 - 7.4-10.2 HA LYS 67 - H SER 63 far 0 78 0 - 7.8-8.4 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 2.1-3.4 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 2.6-2.7 245=97, 249/4.1=40, 236/679=28, 235/3.0=21...(10) H GLY 49 - H SER 63 far 0 99 0 - 7.5-10.7 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 = 0.76: HE1 HIS 51 + H SER 63 OK 76 89 100 85 2.7-3.7 55/4.1=60, 1973/4.1=46, 56/3.0=31 Violated in 0 structures by 0.00 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 3 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 poor 12 62 38 50 3.6-4.6 3.6/696=28, 5.6/691=19, 5.3/2007=8, 8.6=6 HA SER 63 - H GLY 48 far 0 100 0 - 9.4-10.8 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 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 689 from n15no.peaks (7.93, 8.11, 108.71 ppm; 4.32 A increased from 3.64 A): 1 out of 1 assignment used, quality = 0.66: * H GLY 49 + H GLY 48 OK 66 73 100 91 1.8-4.2 4.7=80, 3.0/694=25, 7.5/691=19, 598/7.6=15 Violated in 0 structures by 0.00 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 - 5.8-6.9 Violated in 20 structures by 2.35 A. Peak 691 from n15no.peaks (9.32, 8.11, 108.71 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.84: * H GLY 47 + H GLY 48 OK 84 95 100 88 1.9-2.8 4.6=67, 3.6/696=42, 707/694=16, 7.5/689=15...(6) 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 2.7-3.5 3.6=100 HA LEU 50 - H GLY 48 far 0 68 0 - 6.8-8.0 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 2.9-3.5 3.6=100 HA ASP 62 - H GLY 48 far 0 65 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 694 from n15no.peaks (3.95, 8.11, 108.71 ppm; 4.83 A increased from 4.07 A): 2 out of 2 assignments used, quality = 0.98: HA ILE 61 + H GLY 48 OK 92 95 100 97 4.1-5.0 2413/3.6=73, 2555/3.6=72, 707/691=53 HA2 GLY 49 + H GLY 48 OK 81 96 93 91 4.2-5.6 3.0/689=75, 6.1=50, 2000/2007=23 Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (4.39, 8.11, 108.71 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.93: * HA PRO 46 + H GLY 48 OK 93 100 100 94 3.3-4.6 3.6/691=69, 2078/3.6=61, 7.0=30, 6.4/2007=13 Violated in 0 structures by 0.00 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 2.2-3.5 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 1 assignment used, quality = 0.00: HA LEU 50 + H GLY 47 far 0 60 0 - 8.0-10.5 Violated in 20 structures by 5.61 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 2.5-3.0 3.0=100 HA ASP 62 - H GLY 47 far 0 62 0 - 6.0-8.5 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 1.9-2.8 4.6=100 H ASP 42 - H GLY 47 far 0 90 0 - 6.9-9.2 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 = 0.86: HA ILE 61 + H GLY 47 OK 86 86 100 99 2.5-4.6 2413/3.0=83, 2555/3.0=82, ~2636=38, ~2633=38 HA2 GLY 49 - H GLY 47 far 9 88 10 - 5.0-8.1 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.97: * HB3 LEU 66 + H LEU 66 OK 97 97 100 100 2.3-3.4 1.8/713=68, 4.1=66, 3.1/1649=42, 1965/716=41...(15) HG3 ARG 71 - H LEU 66 far 0 80 0 - 8.8-9.5 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 2.1-2.8 1.8/712=78, 4.1=76, 3.1/1649=46, 567/564=43...(15) QG2 ILE 61 - H LEU 66 far 0 82 0 - 6.4-6.9 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 2.5-2.6 564=99, 4.2/712=42, 567/713=41, 1977/716=35...(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...(16) H ILE 61 - H LEU 66 far 0 84 0 - 5.0-5.8 H HIS 51 - H LEU 66 far 0 92 0 - 7.1-7.9 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 3.1-3.4 1975=63, 1965/712=49, 1966/713=40, 1977/564=38...(13) HB3 SER 63 - H LEU 66 far 0 85 0 - 5.1-5.5 HA LYS 67 - H LEU 66 far 0 96 0 - 5.1-5.2 HA THR 68 - H LEU 66 far 0 94 0 - 6.7-6.9 HA PHE 70 - H LEU 66 far 0 97 0 - 8.4-9.5 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 = 0.80: * HB3 ASN 65 + H LEU 66 OK 80 82 100 97 2.9-3.1 4.4=62, 1.8/718=57, 3.9/715=47, 569/564=28...(10) 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 99 3.5-4.2 1.8/717=82, 4.4=76, 3.9/715=54, 6.6/1649=21...(10) HB3 HIS 51 - H LEU 66 poor 17 61 93 30 3.7-5.1 2031/719=18, 2707/1649=15 Violated in 2 structures by 0.01 A. Peak 719 from n15no.peaks (0.93, 7.25, 122.57 ppm; 4.75 A increased from 4.00 A): 1 out of 3 assignments used, quality = 0.97: * HG LEU 66 + H LEU 66 OK 97 97 100 100 3.3-4.7 1900=98, 3.0/712=85, 2.1/1649=85, 3.0/713=83...(15) QD1 ILE 61 - H LEU 66 far 0 96 0 - 6.1-6.8 QD1 LEU 50 - H LEU 66 far 0 97 0 - 8.3-9.0 Violated in 0 structures by 0.00 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 3.7-4.1 4.7=90, 2.1/1649=80, 3.1/712=78, 3.1/713=75...(16) QD2 LEU 79 - H LEU 66 far 0 88 0 - 7.0-9.6 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 3.9-4.1 1649=98, 1163/3.0=81, 3.1/712=76, 3.1/713=73...(18) 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 0 assignments used, quality = 0.00: Reference assignment not found: HA ASN 65 - H LEU 66 Peak 724 from n15no.peaks (4.11, 7.25, 122.57 ppm; 4.82 A increased from 4.53 A): 3 out of 4 assignments used, quality = 0.87: HB THR 64 + H LEU 66 OK 62 66 100 95 4.6-4.8 4.7/715=61, 6.0/716=42, 7.5/717=26, 7.7=25...(10) HB THR 68 + H LEU 66 OK 44 66 100 67 5.0-5.3 7.4/714=27, 8.1/725=20, 8.3/722=19, 8.3/721=19...(6) HA ASP 62 + H LEU 66 OK 37 90 60 69 5.3-5.8 5.4/716=50, 2638/713=22, 8.4/2275=18 HA2 GLY 47 - H LEU 66 far 0 68 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (1.64, 7.25, 122.57 ppm; 4.88 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.95: HG2 LYS 67 + H LEU 66 OK 95 96 100 99 4.6-4.9 565/564=78, 1235/6.4=32, 1881/6.9=27, 7.7/722=24...(13) HD2 LYS 76 - H LEU 66 far 0 91 0 - 6.9-12.2 HB2 PRO 46 - H LEU 66 far 0 89 0 - 8.7-11.8 Violated in 1 structures by 0.00 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 1 assignment used, quality = 0.84: * HA HIS 51 + H ARG 52 OK 84 84 100 100 2.1-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (0.93, 8.66, 123.45 ppm; 4.08 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.89: * HG LEU 66 + H ARG 52 OK 89 89 100 100 2.9-4.1 1904=92, 1897/3.6=53, 1896/4.3=47, 2482/4.3=40...(11) QD1 LEU 50 - H ARG 52 far 0 90 0 - 5.7-6.9 QD2 LEU 82 - H ARG 52 far 0 65 0 - 8.3-14.7 QD1 ILE 61 - H ARG 52 far 0 87 0 - 9.8-10.6 Violated in 2 structures by 0.01 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 2.4-2.9 4.0=93, 1.8/739=75, 2.9/743=56, 2.9/742=50...(7) HG LEU 50 - H ARG 52 far 0 86 0 - 6.2-8.4 HB3 LEU 79 - H ARG 52 far 0 84 0 - 7.9-12.7 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 3 assignments used, quality = 0.90: * HB3 ARG 52 + H ARG 52 OK 90 90 100 100 3.7-3.9 4.0=95, 1.8/738=76, 2.9/743=56, 2.9/742=50...(7) HB2 LEU 79 - H ARG 52 far 0 89 0 - 7.0-11.8 QB ALA 55 - H ARG 52 far 0 83 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (1.26, 8.66, 123.45 ppm; 4.53 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.90: HG2 ARG 52 + H ARG 52 OK 90 90 100 100 2.8-4.4 4.7=91, 1.8/743=86, 2.9/738=75, 2.9/739=75...(7) HB3 LEU 45 - H ARG 52 far 0 79 0 - 8.2-9.3 Violated in 0 structures by 0.00 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 99 2.6-4.4 4.7=71, 1.8/742=68, 2.9/738=66, 2.9/739=66...(6) Violated in 1 structures by 0.01 A. Peak 744 from n15no.peaks (2.67, 8.66, 123.45 ppm; 4.48 A increased from 4.21 A): 1 out of 1 assignment used, quality = 0.61: * HB3 HIS 51 + H ARG 52 OK 61 61 100 100 3.7-4.4 4.3=100 Violated in 0 structures by 0.00 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 - 9.9-12.3 Violated in 20 structures by 6.45 A. Peak 746 from n15no.peaks (4.72, 8.66, 123.45 ppm; 4.93 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.71: HA TYR 59 + H ARG 52 OK 71 91 100 78 4.5-4.7 3.7/748=58, 2641/737=48 HA PHE 60 - H ARG 52 far 0 91 0 - 6.8-7.6 Violated in 0 structures by 0.00 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; 5.00 A increased from 4.71 A): 1 out of 1 assignment used, quality = 0.81: * QD TYR 59 + H ARG 52 OK 81 83 100 97 4.5-4.9 90/738=70, 91/739=68, 3.7/746=60, 92/4.7=23 Violated in 0 structures by 0.00 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 - 7.5-8.6 Violated in 20 structures by 4.09 A. Peak 751 from n15no.peaks (5.04, 8.71, 123.62 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.96: * HA ARG 52 + H CYS 53 OK 96 100 100 97 2.2-2.3 3.6=78, 3.0/755=41, 300/763=26, 4.2/760=25...(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 2.2-3.6 4.0=80, 1.8/754=70, 152/758=36, 2235/764=35...(11) HB2 TYR 59 - H CYS 53 far 0 67 0 - 5.4-5.9 HD2 ARG 58 - H CYS 53 far 0 84 0 - 5.6-5.9 HB3 HIS 69 - H CYS 53 far 0 67 0 - 5.7-6.8 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 1 assignment used, quality = 0.97: * HB3 CYS 53 + H CYS 53 OK 97 97 100 100 2.5-3.0 4.0=90, 1.8/753=79, 2239/764=40, 2246/758=36...(11) 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 2 assignments used, quality = 0.99: * HB3 ARG 52 + H CYS 53 OK 99 99 100 100 2.8-3.4 4.2=79, 3.0/751=70, 2.9/760=49, 2.9/762=46...(9) QB ALA 55 - H CYS 53 far 0 100 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (1.60, 8.71, 123.62 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 52 + H CYS 53 OK 97 97 100 100 4.1-4.3 4.2=100 HB2 PRO 46 - H CYS 53 far 0 59 0 - 8.7-10.4 Violated in 1 structures by 0.00 A. Peak 757 from n15no.peaks (7.28, 8.71, 123.62 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.73: * H ARG 58 + H CYS 53 OK 73 82 100 90 3.1-3.4 1528=55, 2243/753=43, 2247/4.0=37, 663/758=37 H LEU 50 - H CYS 53 far 0 97 0 - 7.8-9.3 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 = 0.91: * QE PHE 60 + H CYS 53 OK 91 94 100 97 2.0-4.1 2.2/763=67, 1907/764=46, 152/753=46, 2246/754=40...(6) Violated in 1 structures by 0.00 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 760 from n15no.peaks (1.28, 8.71, 123.62 ppm; 4.51 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.86: * HG2 ARG 52 + H CYS 53 OK 86 86 100 100 2.7-4.4 4.9=80, 2.9/755=75, 1.8/762=74, 4.2/751=66...(8) HG LEU 45 - H CYS 53 far 0 62 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (0.92, 8.71, 123.62 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 66 + H CYS 53 OK 97 97 100 100 4.3-4.7 2.1/764=83, 2643/3.0=63, 737/4.6=51, 2640/763=50...(12) QD1 LEU 50 - H CYS 53 far 0 98 0 - 8.8-9.6 QD1 ILE 61 - H CYS 53 far 0 94 0 - 9.8-11.0 Violated in 3 structures by 0.01 A. Peak 762 from n15no.peaks (1.14, 8.71, 123.62 ppm; 4.69 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 52 + H CYS 53 OK 100 100 100 100 3.0-4.6 4.9=90, 1.8/760=83, 2.9/755=79, 4.2/751=70...(8) Violated in 0 structures by 0.00 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 97 2.8-4.2 2.2/758=74, 113/764=57, 300/751=56, 2640/761=39...(6) 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 2.9-3.8 2.1/761=62, 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 10 assignments used, quality = 0.94: * HB2 ARG 78 + H ARG 78 OK 76 80 100 94 2.5-2.7 3.9=59, 3.0/767=47, 581/1558=36, 3.0/2200=27...(10) HB3 LYS 77 + H ARG 78 OK 74 100 98 76 2.7-3.0 4.2=46, 4.0/1557=22, 3.0/772=17, 7.0/2193=10...(8) HB2 LYS 80 - H ARG 78 far 0 100 0 - 4.3-5.8 HB3 LYS 80 - H ARG 78 far 0 100 0 - 4.6-6.8 HB3 LYS 76 - H ARG 78 far 0 95 0 - 4.7-5.7 HB3 HIS 75 - H ARG 78 far 0 75 0 - 6.0-6.3 HG3 PRO 37 - H LEU 45 far 0 54 0 - 6.9-10.9 HB3 LYS 73 - H ARG 78 far 0 100 0 - 7.1-8.0 HB3 GLU 85 - H ARG 78 far 0 98 0 - 7.9-15.3 HB3 LYS 67 - H ARG 78 far 0 88 0 - 9.8-13.0 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 8 assignments used, quality = 0.98: * HG3 ARG 78 + H ARG 78 OK 98 100 100 99 2.1-2.5 3.0/2193=48, 1.8/2200=37, 2044=34, 582/1558=32...(15) HB3 PRO 43 - H LEU 45 far 0 53 0 - 4.9-5.8 HG3 PRO 43 - H LEU 45 far 0 50 0 - 6.1-6.6 HG3 PRO 46 - H LEU 45 far 0 53 0 - 6.5-6.7 HB3 GLU 91 - H ARG 78 far 0 100 0 - 7.3-28.1 HG2 PRO 37 - H LEU 45 far 0 52 0 - 8.1-10.6 HB2 GLU 85 - H ARG 78 far 0 98 0 - 9.3-15.4 HB3 GLU 93 - H ARG 78 far 0 65 0 - 9.6-31.4 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 5 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 73 98 100 74 3.9-4.2 2416=44, 2570/767=34, 2426/3.9=11, 7.0/1557=10...(6) HA LYS 80 - H ARG 78 far 0 97 0 - 6.4-7.0 HA GLN 81 - H ARG 78 far 0 62 0 - 6.8-7.4 HA GLU 91 - H ARG 78 far 0 75 0 - 9.9-26.9 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 5 assignments used, quality = 1.00: HG2 ARG 78 + H ARG 78 OK 99 99 100 100 2.3-3.7 1.8/767=89, 3.0/2193=62, 2200=55, 3.0/2199=43...(14) * HG2 LYS 77 + H ARG 78 OK 83 100 90 93 3.9-4.7 5.0=54, 832/4.7=39, 3.0/766=37, 844/3.6=29...(8) HB2 LEU 79 - H ARG 78 far 0 82 0 - 5.5-6.0 HB3 ARG 52 - H LEU 45 far 0 50 0 - 9.1-9.9 QB ALA 39 - H LEU 45 far 0 54 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (1.58, 7.53, 121.32 ppm; 5.06 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.93: HG3 LYS 77 + H ARG 78 OK 93 93 100 100 2.2-5.0 5.0=100 HB3 LEU 79 - H ARG 78 poor 19 86 23 - 4.9-6.0 HG LEU 50 - H LEU 45 far 0 54 0 - 7.5-10.5 HB2 ARG 52 - H LEU 45 far 0 36 0 - 8.5-9.6 HB2 LEU 82 - H ARG 78 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (1.85, 7.53, 121.32 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: 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 - 6.5-7.1 HB3 SER 83 - H ARG 78 far 0 75 0 - 8.0-11.8 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 4 assignments used, quality = 0.97: * HD3 ARG 78 + H ARG 78 OK 94 94 100 100 2.8-4.4 3.0/767=92, 2522/3.0=89, 1.8/2199=80, 3.7/2193=76...(12) HD3 PRO 46 + H LEU 45 OK 51 51 100 100 5.0-5.1 4.8=100 HD3 ARG 94 - H ARG 78 far 0 98 0 - 8.6-35.9 HD3 ARG 58 - H LEU 45 far 0 50 0 - 9.8-12.4 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 2.2-2.5 3.9=69, 3.0/785=46, 3.1/783=40, 3.1/1579=40...(13) HB2 LEU 50 - H LEU 45 far 0 79 0 - 9.3-11.3 HG2 ARG 52 - H LEU 45 far 0 77 0 - 9.7-11.9 Violated in 0 structures by 0.00 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 2.8-2.9 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 2.2-2.7 837=87, 3.6/789=31, 4.0/784=30, 840/4.6=26...(13) H TYR 59 - H LEU 45 far 0 81 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (0.87, 7.50, 121.51 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 783 from n15no.peaks (0.57, 7.50, 121.51 ppm; 4.23 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 45 + H LEU 45 OK 98 98 100 100 3.6-4.1 2.1/785=79, 379/3.0=77, 4.6=76, 3.1/779=72...(11) Violated in 0 structures by 0.00 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 2.5-3.8 4.6=74, 4.0/781=59, 1.8/2153=59, 1780/3.0=32...(10) HB3 TYR 59 - H LEU 45 far 0 98 0 - 6.5-7.6 Violated in 0 structures by 0.00 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 99 2.1-3.3 3.0/779=66, 2.1/783=63, 2.1/1579=62, 2592=43...(9) HB3 LEU 50 - H LEU 45 far 0 85 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (3.79, 7.50, 121.51 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 0.98: * HD2 PRO 46 + H LEU 45 OK 98 98 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (4.27, 7.50, 121.51 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.98: * HA PRO 43 + H LEU 45 OK 98 100 100 98 3.3-4.5 2616=72, 3.6/781=72, 5.7/784=35, 5.7/2153=28...(8) HA GLU 40 - H LEU 45 far 0 69 0 - 9.1-11.9 Violated in 2 structures by 0.01 A. Peak 790 from n15no.peaks (2.70, 7.50, 121.51 ppm; 4.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 791 from n15no.peaks (2.39, 7.50, 121.51 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 42 + H LEU 45 OK 96 100 100 97 3.3-4.2 1703/3.9=56, 1995/1579=55, 1705/3.9=53, 6.2/789=35...(7) Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.75, 8.38, 122.65 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 795 from n15no.peaks (1.42, 8.37, 123.99 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.93: * QB ALA 55 + H ALA 55 OK 93 93 100 100 2.0-2.1 2.9=100 QB ALA 57 - H ALA 55 far 0 75 0 - 5.6-5.8 HB3 ARG 52 - H ALA 55 far 0 81 0 - 8.0-8.5 HB2 LEU 79 - H ALA 55 far 0 58 0 - 9.3-14.9 HG2 ARG 78 - H ALA 55 far 0 88 0 - 9.8-13.4 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 2.8-2.8 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, 240/803=32...(13) 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 2.6-2.8 444=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 = 0.95: * H LEU 54 + H ALA 55 OK 95 96 100 99 2.6-2.6 391=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; 4.83 A increased from 4.29 A): 1 out of 1 assignment used, quality = 0.93: HG LEU 54 + H ALA 55 OK 93 93 100 100 4.4-4.8 2134=97, 2.9/1569=82, 2.1/803=76, 755/3.6=74...(10) Violated in 1 structures by 0.00 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 1 assignment used, quality = 0.91: * H ALA 57 + H ALA 55 OK 91 97 100 93 3.7-3.9 472/797=67, 476/4.9=39, 2418/3.6=37, 473/7.3=21...(6) Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (4.97, 8.37, 123.99 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.77: * HA CYS 53 + H ALA 55 OK 77 81 100 95 4.0-4.2 3.6/798=62, 1719/4.3=43, 1720/4.3=35, 6.3/803=26...(7) Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (0.87, 8.37, 123.99 ppm; 4.81 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.88: * QD2 LEU 54 + H ALA 55 OK 88 88 100 100 4.3-4.6 4.9=95, 2517/3.6=83, 3.1/1569=79, 2.1/799=75...(11) Violated in 0 structures by 0.00 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 3 assignments used, quality = 0.58: * HA ARG 58 + H TYR 59 OK 58 61 100 95 2.5-2.5 3.6=63, 3.0/816=32, 3.0/1525=29, 3.0/660=24...(10) HA LEU 45 - H TYR 59 far 0 100 0 - 6.5-7.9 HA TYR 101 - H TYR 59 far 0 99 0 - 10.0-66.7 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 3 assignments used, quality = 0.98: * HB3 TYR 59 + H TYR 59 OK 98 99 100 100 2.4-2.7 2293=85, 1.8/2291=63, 2.5/815=60, 1773/814=20...(13) HB2 PHE 60 - H TYR 59 far 0 100 0 - 6.2-6.4 HB2 HIS 69 - H TYR 59 far 0 99 0 - 8.5-9.9 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 2.0-3.9 1920=50, 3.8/811=50, 1.8/817=47, 3.0/816=46...(10) HB3 ARG 58 + H TYR 59 OK 61 61 100 99 2.4-2.6 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 = 0.98: * HD2 ARG 58 + H TYR 59 OK 92 93 100 99 1.7-1.8 3.5/816=43, 1773/812=42, 3.0/817=42, 88/100=42...(10) HB2 TYR 59 + H TYR 59 OK 81 81 100 100 3.6-3.8 2291=84, 1.8/812=76, 2.5/815=63, 6.1/811=22...(12) HB2 CYS 53 - H TYR 59 far 0 98 0 - 5.3-7.3 HB3 HIS 69 - H TYR 59 far 0 81 0 - 8.8-9.9 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 2.8-3.1 100=69, 2.5/812=65, 2.5/2291=57, 6.0/811=22...(12) QD PHE 60 - H TYR 59 poor 13 64 20 - 3.8-4.6 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 3.8-3.9 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 - 7.6-8.3 QD1 LEU 50 - H TYR 59 far 0 69 0 - 8.9-10.3 QD1 LEU 54 - H TYR 59 far 0 77 0 - 9.0-10.4 QD1 ILE 61 - H TYR 59 far 0 81 0 - 9.5-9.9 Violated in 0 structures by 0.00 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 3.5-3.9 2362=84, 1.8/1920=77, 3.8/811=75, 3.0/816=72...(10) 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; 5.03 A increased from 4.47 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 59 + H TYR 59 OK 85 85 100 100 4.9-5.2 2.2/815=97, 4.4/812=70, 4.4/2291=66, 6.4=47...(8) QE PHE 60 + H TYR 59 OK 83 87 100 95 4.5-5.1 156/4.4=62, 277/4.4=57, ~104=26, 8.4/815=21...(7) Violated in 0 structures by 0.00 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 - 7.8-8.9 Violated in 20 structures by 4.26 A. Peak 823 from n15no.peaks (4.27, 8.33, 120.36 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 102 + H TYR 59 far 0 87 0 - 9.2-69.3 Violated in 20 structures by 46.37 A. Peak 824 from n15no.peaks (1.91, 8.29, 119.41 ppm; 2.95 A): 2 out of 9 assignments used, quality = 0.93: * HB3 LYS 77 + H LYS 77 OK 79 97 93 88 2.3-2.5 4.0=39, 3.0/830=32, 3.0/832=29, 4.2/1557=16...(13) HB3 LYS 76 + H LYS 77 OK 67 96 83 85 2.3-4.3 2263=43, 3.7/827=29, 3.0/828=28, 3.0/1926=16...(12) HB2 LYS 80 - H LYS 77 far 0 94 0 - 4.4-5.5 HB3 LYS 80 - H LYS 77 far 0 94 0 - 4.4-7.0 HB3 LYS 73 - H LYS 77 far 0 96 0 - 4.5-5.6 HB2 ARG 78 - H LYS 77 far 0 87 0 - 4.9-5.2 HB3 HIS 75 - H LYS 77 far 0 83 0 - 5.6-5.8 HB3 LYS 67 - H LYS 77 far 0 92 0 - 7.6-11.8 HB3 GLU 85 - H LYS 77 far 0 97 0 - 8.0-16.8 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 = 0.92: * HA LYS 77 + H LYS 77 OK 90 90 100 100 2.7-2.8 3.0=100 HA LYS 73 + H LYS 77 OK 21 91 30 78 4.0-4.5 1537/827=37, 2187/832=27, 5.4/833=23, 2682/6.3=15...(9) HB3 SER 83 - H LYS 77 far 0 53 0 - 8.6-12.8 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 96 2.6-2.8 1557=63, 767/836=37, 5.0/830=28, 5.0/832=26...(16) H HIS 75 + H LYS 77 OK 76 91 98 86 3.7-3.9 614/827=46, 3.6/833=40, 528/828=18, 4.0/835=15...(9) HE21 GLN 81 - H LYS 77 far 0 96 0 - 5.9-10.6 Violated in 0 structures by 0.00 A. Peak 827 from n15no.peaks (7.64, 8.29, 119.41 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.97: * H LYS 76 + H LYS 77 OK 97 97 100 100 2.3-2.5 1302=94, 607/4.5=40, 2312/3.0=32, 1922/828=30...(18) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (1.67, 8.29, 119.41 ppm; 4.31 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.94: * HG3 LYS 76 + H LYS 77 OK 94 94 100 100 2.5-4.3 1923=62, 169/3.6=59, 1922/827=50, 1.8/1926=50...(14) HD3 LYS 76 - H LYS 77 far 0 81 0 - 5.0-5.7 HG3 LYS 73 - H LYS 77 far 0 98 0 - 6.5-6.9 HD3 LYS 67 - H LYS 77 far 0 61 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (8.30, 8.29, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H LYS 77 + H LYS 77 OK 97 97 - 100 Peak 830 from n15no.peaks (1.57, 8.29, 119.41 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.97: * HG3 LYS 77 + H LYS 77 OK 97 97 100 100 2.1-3.3 1930=69, 1.8/832=69, 2692/3.0=61, 3.0/824=42...(13) Violated in 0 structures by 0.00 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): 1 out of 4 assignments used, quality = 0.93: * HG2 LYS 77 + H LYS 77 OK 93 93 100 100 2.0-2.7 1.8/830=82, 1932=80, 3.0/824=45, ~2692=44...(16) HG2 ARG 78 - H LYS 77 far 7 97 8 - 4.3-6.0 HB2 LEU 79 - H LYS 77 far 0 90 0 - 7.0-7.3 QB ALA 92 - H LYS 77 far 0 66 0 - 8.2-25.2 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 3 assignments used, quality = 0.67: * HA ASP 74 + H LYS 77 OK 67 97 100 69 3.1-3.4 3.6/826=28, 6.4/827=25, 2685/6.4=24, 6.1/835=13...(6) HA PRO 86 - H LYS 77 far 0 94 0 - 8.9-15.8 HA GLU 90 - H LYS 77 far 0 96 0 - 10.0-25.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (4.18, 8.29, 119.41 ppm; 4.76 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 93 + H LYS 77 far 0 91 0 - 8.9-29.9 Violated in 20 structures by 16.48 A. Peak 835 from n15no.peaks (2.99, 8.29, 119.41 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.94: HE3 LYS 76 + H LYS 77 OK 77 77 100 100 3.3-4.3 2261=75, 3.9/828=58, 203/3.0=57, 2262/832=47...(9) HB2 HIS 75 + H LYS 77 OK 73 80 98 94 4.6-5.0 2028/827=60, 6.1/833=35, 4.0/826=30, 2645/3.6=25...(10) HE3 LYS 67 - H LYS 77 far 2 95 3 - 5.2-12.4 HE3 LYS 80 - H LYS 77 far 0 97 0 - 5.7-9.4 HD2 ARG 94 - H LYS 77 far 0 77 0 - 7.8-34.3 HG SER 63 - H LYS 77 far 0 80 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 836 from n15no.peaks (2.04, 8.29, 119.41 ppm; 4.40 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.83: HG3 ARG 78 + H LYS 77 OK 83 96 100 87 4.1-4.5 767/4.7=53, 7.6=19, 2570/7.0=16, 2523/5.7=16...(10) HB3 GLU 93 - H LYS 77 far 0 72 0 - 8.3-31.3 HB3 GLU 91 - H LYS 77 far 0 97 0 - 8.8-27.4 HB2 GLU 85 - H LYS 77 far 0 91 0 - 8.9-16.6 HB3 GLU 90 - H LYS 77 far 0 88 0 - 9.3-23.0 Violated in 1 structures by 0.00 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 2.2-2.7 781=96, 2616/3.6=33, 784/4.0=32, 2153/4.0=29...(13) Violated in 0 structures by 0.00 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 2.3-3.3 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 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 839 from n15no.peaks (4.62, 8.30, 118.57 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 44 + H ASP 44 OK 100 100 100 100 2.8-2.9 3.0=100 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 2.1-3.6 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 = 0.98: * HD2 PRO 43 + H ASP 44 OK 98 100 100 98 2.6-2.9 2.3/843=71, 1.8/846=63, 5.6=42, 2.3/1531=34...(10) HA3 GLY 48 - H ASP 44 far 5 93 5 - 4.6-7.8 HD3 PRO 37 - H ASP 44 far 0 85 0 - 6.9-9.8 HD2 PRO 37 - H ASP 44 far 0 85 0 - 7.8-10.0 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 2.4-3.2 2.3/842=68, 2.3/846=57, 5.0=56, 1.8/1531=37...(7) HG3 PRO 46 - H ASP 44 far 0 31 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (1.28, 8.30, 118.57 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.52: HG LEU 45 + H ASP 44 OK 52 62 100 84 4.3-4.6 5.3/837=52, 1701/7.8=22, 8.0=21, 8.1/838=20...(6) Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.28, 8.30, 118.57 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.92: * HA PRO 43 + H ASP 44 OK 92 92 100 100 3.3-3.5 3.6=100 HA GLU 40 - H ASP 44 far 0 96 0 - 8.9-11.2 HA ALA 39 - H ASP 44 far 0 78 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (3.67, 8.30, 118.57 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.98: * HD3 PRO 43 + H ASP 44 OK 98 98 100 100 3.8-4.0 1.8/842=90, 2.3/843=84, 5.6=60, 2.3/1531=41...(9) HA3 GLY 49 - H ASP 44 far 0 85 0 - 7.0-7.8 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 6 assignments used, quality = 0.98: HA LYS 67 + H THR 68 OK 92 92 100 100 3.5-3.5 3.6=91, 3.0/571=52, 3.0/848=49, 4.1/857=26...(16) * HA THR 68 + H THR 68 OK 81 81 100 100 2.8-2.8 3.0=100 HA SER 63 - H THR 68 far 0 84 0 - 5.9-6.5 HB3 SER 63 - H THR 68 far 0 87 0 - 6.5-7.6 HA PHE 70 - H THR 68 far 0 89 0 - 7.0-7.1 HA3 GLY 99 - H THR 68 far 0 65 0 - 9.7-52.1 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 5 assignments used, quality = 0.82: * HB3 LYS 67 + H THR 68 OK 82 85 100 97 2.5-3.9 4.6=52, 3.9/571=46, 2.9/857=37, 3.0/847=32...(13) HB3 LEU 66 - H THR 68 far 0 77 0 - 4.8-5.8 HB3 ARG 71 - H THR 68 far 0 73 0 - 7.1-8.3 HB3 LYS 76 - H THR 68 far 0 77 0 - 7.8-11.2 HB3 HIS 75 - H THR 68 far 0 91 0 - 9.9-10.6 Violated in 1 structures by 0.01 A. Peak 849 from n15no.peaks (4.14, 8.14, 116.17 ppm; 3.48 A): 1 out of 2 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 - 5.8-6.3 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 3.8-3.8 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 2 assignments used, quality = 0.92: * H HIS 69 + H THR 68 OK 92 92 100 100 2.5-2.7 1228=97, 486/849=52, 489/850=44, 244/855=37...(16) QE PHE 70 - H THR 68 far 0 67 0 - 6.3-7.4 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 2 assignments used, quality = 0.25: HA ASN 65 + H THR 68 OK 25 78 100 32 3.8-3.9 6.9/571=20, 8.9/848=9, 7.9/847=7 HA ALA 96 - H THR 68 far 0 80 0 - 8.9-45.5 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 2.8-2.9 571=100, 3.9/848=51, 573/1228=43, 565/857=39...(16) Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (7.89, 8.14, 116.17 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.71: H PHE 70 + H THR 68 OK 71 75 100 94 4.1-4.3 1568/1228=62, 4.5/856=39, 7.2/850=23, 246/7.1=22...(9) H THR 64 - H THR 68 far 0 84 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 856 from n15no.peaks (2.94, 8.14, 116.17 ppm; 5.06 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.86: HB3 HIS 69 + H THR 68 OK 86 86 100 100 4.6-5.0 482/485=85, 1892/3.0=60, 4.5/855=60, 2414/2172=56...(12) HG SER 63 - H THR 68 far 0 62 0 - 6.2-8.6 HB3 ASP 62 - H THR 68 far 0 84 0 - 7.6-8.2 HE3 LYS 76 - H THR 68 far 0 65 0 - 8.1-11.3 HB2 HIS 75 - H THR 68 far 0 62 0 - 8.8-9.3 HB2 CYS 53 - H THR 68 far 0 77 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (1.63, 8.14, 116.17 ppm; 4.93 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.92: * HG2 LYS 67 + H THR 68 OK 92 92 100 100 2.3-4.7 2.9/848=88, 565/571=80, 1235/3.6=74, 5.5=71...(9) HD2 LYS 76 - H THR 68 far 0 91 0 - 6.0-9.5 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 0 86 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (8.12, 7.90, 106.85 ppm; 4.39 A increased from 3.70 A): 2 out of 3 assignments used, quality = 0.98: * H GLY 48 + H GLY 49 OK 92 99 100 93 1.8-4.2 4.7=84, 694/3.0=26, 691/7.5=20, 7.6/863=19 H ASP 42 + H GLY 49 OK 73 99 80 92 2.2-6.7 1560/3.5=55, 504/868=35, 1578/1686=34, 1561/3.0=28...(6) H PHE 41 - H GLY 49 far 2 79 3 - 3.7-8.9 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (7.28, 7.90, 106.85 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.93: * H LEU 50 + H GLY 49 OK 93 98 100 95 1.7-3.0 598=81, 4.5/1686=35, 2103/872=19, 596/6.9=17...(8) QE PHE 41 - H GLY 49 far 0 90 0 - 4.6-7.7 HZ PHE 41 - H GLY 49 far 0 94 0 - 6.2-9.5 Violated in 1 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 2.3-3.3 3.5=100 HD2 PRO 43 - H GLY 49 far 0 58 0 - 6.0-8.8 HA SER 63 - H GLY 49 far 0 97 0 - 8.0-11.0 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 = 0.90: * HB3 LEU 45 + H GLY 49 OK 90 90 100 100 2.3-4.4 1.8/867=69, 2097/3.0=63, 2096/3.0=62, 3.1/868=53...(10) HG2 ARG 52 - H GLY 49 far 0 99 0 - 6.8-9.6 Violated in 2 structures by 0.00 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 2.7-4.9 1.8/865=86, 3.1/868=61, 1693/3.0=52, ~2097=50...(12) QD2 LEU 54 - H GLY 49 far 0 99 0 - 8.3-10.4 Violated in 3 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 1.9-4.2 3.1/865=72, 3.1/867=67, 2000/3.0=54, 1998/3.0=52...(12) Violated in 0 structures by 0.00 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 far 2 81 3 - 4.3-8.3 HA PRO 37 + H GLY 49 far 0 90 0 - 7.5-11.5 Violated in 20 structures by 2.40 A. Peak 872 from n15no.peaks (1.60, 7.90, 106.85 ppm; 5.21 A increased from 4.63 A): 2 out of 3 assignments used, quality = 0.91: HG LEU 50 + H GLY 49 OK 86 87 100 99 3.5-5.1 2.1/1686=93, 2103/863=68, 8.2=26, 2.9/1669=14 HB2 ARG 52 + H GLY 49 OK 35 98 53 69 4.2-6.7 1872/873=54, 8.9/1686=20, 434/7.6=14 HB2 PRO 46 - H GLY 49 far 2 61 3 - 5.1-9.3 Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (6.71, 7.90, 106.85 ppm; 5.00 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.90: * QE TYR 59 + H GLY 49 OK 90 90 100 100 4.3-5.0 219/3.0=80, 220/3.0=79, ~86=57, ~85=55...(8) QE PHE 60 - H GLY 49 far 0 81 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 875 from n15no.peaks (2.92, 7.38, 114.96 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.96: * HB3 ASP 62 + H ASP 62 OK 96 98 100 99 2.9-3.3 3.8=90, 679/4.6=37, 1581/884=28, 466/4.6=24...(12) HB2 CYS 53 - H ASP 62 far 0 99 0 - 9.8-11.4 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 - 3.7-6.0 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 2.2-2.4 459=80, 1576/1574=47, 1579/885=38, 458/879=38...(15) H ASN 65 + H ASP 62 OK 60 65 100 93 3.4-3.7 422=50, 3.9/1523=44, 3.9/1792=32, 412/3.8=16...(12) H HIS 51 - H ASP 62 far 0 97 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (1.02, 7.38, 114.96 ppm; 4.11 A increased from 3.87 A): 2 out of 2 assignments used, quality = 0.97: * QG2 ILE 61 + H ASP 62 OK 93 94 100 100 3.6-3.9 4.4=83, 2.1/885=66, 3.2/883=51, 3.2/884=48...(17) HB2 LEU 66 + H ASP 62 OK 56 99 70 81 4.1-5.6 425/422=28, 1966/6.3=24, 112/888=23, 6.8/1523=21...(7) 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 2.3-2.7 1.8/881=69, 2270=60, 3.0/887=49, 2.5/888=46...(13) Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.72, 7.38, 114.96 ppm; 4.89 A increased from 4.12 A): 2 out of 2 assignments used, quality = 0.96: * HB2 ASN 65 + H ASP 62 OK 92 92 100 100 4.5-4.7 1.8/1523=99, 1792=62, 3.9/422=62, 108/888=56...(7) HB3 HIS 51 + H ASP 62 OK 50 78 100 64 3.4-4.9 4.0/1334=58, 1699/879=14 Violated in 0 structures by 0.00 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 2.9-3.6 1.8/879=84, 3.0/887=56, 2.5/888=54, 2276=44...(13) HB3 TYR 59 - H ASP 62 far 0 99 0 - 7.9-8.8 HB2 HIS 69 - H ASP 62 far 0 94 0 - 8.4-9.2 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 3.3-3.5 3.6=100 HA2 GLY 49 - H ASP 62 far 0 98 0 - 6.7-10.3 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 3 assignments used, quality = 0.98: * HG13 ILE 61 + H ASP 62 OK 98 98 100 100 2.2-3.9 1.8/884=73, 3.0/885=67, 1594=64, 3.2/1574=60...(17) HB3 LEU 50 - H ASP 62 far 0 99 0 - 6.5-9.2 HB3 ARG 58 - H ASP 62 far 0 94 0 - 9.1-9.5 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 2.2-2.6 1591=85, 1.8/883=84, 3.0/885=72, 3.2/1574=64...(18) HG3 LYS 67 - H ASP 62 far 0 86 0 - 7.7-9.9 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 2 assignments used, quality = 0.99: * HB ILE 61 + H ASP 62 OK 99 99 100 100 3.9-4.3 4.4=93, 2.1/1574=69, 3.0/883=60, 3.0/884=56...(16) HG3 PRO 46 - H ASP 62 far 0 79 0 - 5.6-7.2 Violated in 0 structures by 0.00 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 4.0-4.5 3.0/879=76, 3.0/881=71, 3.6/459=57, 2628/4.4=52...(11) HA TYR 59 - H ASP 62 far 0 97 0 - 6.9-7.5 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 4.2-4.5 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 2 assignments used, quality = 0.87: HA VAL 84 + H GLU 85 OK 87 95 100 92 2.1-3.3 3.6=64, 3.2/2492=33, 3.0/1847=31, 3.0/901=29...(7) HA GLN 89 - H GLU 85 far 0 86 0 - 5.7-14.4 Violated in 1 structures by 0.01 A. Peak 900 from n15no.peaks (1.90, 8.23, 124.98 ppm; 3.90 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.98: * HB3 GLU 85 + H GLU 85 OK 98 98 100 100 2.1-3.8 4.0=95, 1.8/904=73, 3.0/903=56, 6.4/899=22...(7) HB3 LYS 80 - H GLU 85 far 5 92 5 - 4.3-9.9 HB2 LYS 80 - H GLU 85 far 2 92 3 - 3.2-11.1 HB3 LYS 76 - H GLU 85 far 0 98 0 - 6.0-16.2 HB2 ARG 78 - H GLU 85 far 0 92 0 - 9.7-14.4 HB3 LYS 77 - H GLU 85 far 0 97 0 - 9.9-14.2 Violated in 1 structures by 0.01 A. Peak 901 from n15no.peaks (7.75, 8.23, 124.98 ppm; 4.45 A increased from 3.96 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 84 + H GLU 85 OK 98 98 100 100 2.6-4.3 559=92, 3.0/899=87, 4.0/2492=58, 3.9/1847=54...(8) Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (4.61, 8.23, 124.98 ppm; 3.80 A): 1 out of 2 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 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 903 from n15no.peaks (2.32, 8.23, 124.98 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.96: * HG3 GLU 85 + H GLU 85 OK 96 98 100 98 2.0-4.1 2474=71, 3.0/900=61, 3.0/904=60, 7.0/899=19...(7) Violated in 2 structures by 0.01 A. Peak 904 from n15no.peaks (2.03, 8.23, 124.98 ppm; 3.96 A): 1 out of 3 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 91 - H GLU 85 far 0 98 0 - 5.0-20.3 HB3 GLU 90 - H GLU 85 far 0 95 0 - 8.0-16.1 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; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.92: * QG2 VAL 84 + H GLU 85 OK 92 93 100 100 2.3-3.8 4.1=91, 3.2/899=71, 2.1/1847=64, 4.0/901=41...(7) QD2 LEU 82 - H GLU 85 far 0 45 0 - 5.1-8.5 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.15, 8.23, 124.98 ppm; 4.27 A increased from 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 4.3=100 Violated in 1 structures by 0.00 A. Peak 908 from n15no.peaks (3.75, 8.23, 124.98 ppm; 4.75 A): 0 out of 1 assignment used, quality = 0.00: HA LYS 76 + H GLU 85 far 0 61 0 - 6.7-15.0 Violated in 20 structures by 8.12 A. Peak 909 from n15no.peaks (4.79, 8.23, 124.98 ppm; 4.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 910 from n15no.peaks (1.63, 8.27, 124.12 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 911 from n15no.peaks (4.34, 8.27, 124.12 ppm; 3.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 912 from n15no.peaks (8.28, 8.27, 124.12 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 913 from n15no.peaks (7.48, 8.27, 124.12 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 914 from n15no.peaks (2.96, 8.27, 124.12 ppm; 4.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 915 from n15no.peaks (1.84, 8.27, 124.12 ppm; 5.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 916 from n15no.peaks (8.26, 8.24, 123.23 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 917 from n15no.peaks (4.34, 8.24, 123.23 ppm; 3.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 918 from n15no.peaks (2.08, 8.24, 123.23 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 919 from n15no.peaks (0.96, 8.24, 123.23 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 ARG 58 + H TYR 101 far 0 56 0 - 9.6-64.7 Violated in 20 structures by 42.74 A. Peak 922 from n15no.peaks (4.68, 8.21, 122.57 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 923 from n15no.peaks (1.80, 8.21, 122.57 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 924 from n15no.peaks (1.62, 8.21, 122.57 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 926 from n15no.peaks (3.17, 8.21, 122.57 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 929 from n15no.peaks (1.46, 8.36, 122.89 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 930 from n15no.peaks (3.05, 8.10, 121.78 ppm; 3.53 A increased from 2.97 A): 1 out of 1 assignment used, quality = 0.96: * HB3 PHE 41 + H PHE 41 OK 96 100 100 96 3.1-3.4 4.0=67, 2.4/935=45, 500/4.6=31, 1612/931=29...(10) Violated in 0 structures by 0.00 A. Peak 931 from n15no.peaks (4.27, 8.10, 121.78 ppm; 3.35 A increased from 2.98 A): 1 out of 2 assignments used, quality = 0.62: HA GLU 40 + H PHE 41 OK 62 64 100 96 2.2-3.3 3.6=83, 3.0/934=37, 1612/4.0=26, 3.9/1860=22...(6) HA PRO 43 - H PHE 41 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 HA PRO 37 - H PHE 41 far 0 77 0 - 4.5-6.4 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; 4.28 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 40 + H PHE 41 OK 99 100 100 100 3.3-4.2 4.6=79, 3.0/931=78, 277/4.6=47, 3.0/1860=44...(7) HB3 PRO 37 - H PHE 41 far 2 96 3 - 4.2-7.7 Violated in 0 structures by 0.00 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 2.1-4.5 4.5=93, 2.4/930=85, 505/4.6=42, 124/934=37...(10) Violated in 2 structures by 0.01 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; 4.66 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.81: * HB2 GLU 40 + H PHE 41 OK 81 81 100 100 3.6-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (1.41, 8.10, 121.78 ppm; 4.68 A increased from 4.41 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 39 + H PHE 41 OK 95 97 100 97 3.8-4.7 5.0/931=56, 273/4.6=54, 6.2=43, 5.8/934=39...(8) Violated in 1 structures by 0.00 A. Peak 939 from n15no.peaks (2.02, 8.20, 121.18 ppm; 3.59 A increased from 3.19 A): 2 out of 4 assignments used, quality = 0.94: * HB3 GLU 91 + H GLU 91 OK 78 86 100 91 2.5-3.8 3.8=84, 51/4.6=34, 7.1/207=10, 6.7/2349=3 HB3 GLU 90 + H GLU 91 OK 71 93 100 76 3.3-3.7 4.5=50, 202/207=40, 5.8/2421=15, 6.7/2429=4 HB2 GLU 85 - H GLU 91 far 0 92 0 - 5.8-15.9 HG3 ARG 78 - H GLU 91 far 0 89 0 - 8.3-27.5 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (4.17, 8.20, 121.18 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.59: * HA GLU 91 + H GLU 91 OK 59 59 100 100 2.8-2.9 3.0=100 HA GLU 93 - H GLU 91 far 0 94 0 - 4.5-7.5 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 2 86 3 - 4.3-9.9 HG3 GLU 85 + H GLU 91 far 0 51 0 - 4.6-17.6 Violated in 20 structures by 3.52 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: QG2 VAL 84 + H GLU 91 far 0 85 0 - 5.5-14.7 QD2 LEU 82 + H GLU 91 far 0 46 0 - 7.5-20.5 Violated in 20 structures by 7.09 A. Peak 944 from n15no.peaks (4.39, 8.20, 121.18 ppm; 3.59 A): 1 out of 3 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 - 7.0-13.5 HA ASP 74 - H GLU 91 far 0 91 0 - 9.8-26.5 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 = 0.64: * HA TYR 87 + H SER 88 OK 64 70 100 92 2.2-3.3 3.6=75, 3.0/1810=42, 3.7/75=30, 6.6/953=12 HA GLU 85 - H SER 88 far 0 86 0 - 5.1-9.8 Violated in 1 structures by 0.00 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 2 assignments used, quality = 0.51: * HB3 SER 88 + H SER 88 OK 51 52 100 99 2.1-3.9 3.9=97, 4.5/957=33, 6.6/951=20, 233/6.5=18...(6) HA THR 64 - H SER 88 far 0 96 0 - 9.7-27.1 Violated in 3 structures by 0.00 A. Peak 954 from n15no.peaks (3.98, 8.16, 117.93 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HB3 SER 83 + H SER 88 far 0 96 0 - 9.8-15.9 Violated in 20 structures by 10.11 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 2.3-3.7 1810=94, 3.0/951=68, 2.5/75=56, 250/4.6=38...(6) HE3 LYS 73 - H SER 88 far 0 91 0 - 9.4-25.6 Violated in 0 structures by 0.00 A. Peak 957 from n15no.peaks (8.56, 8.16, 117.93 ppm; 4.61 A increased from 4.33 A): 1 out of 1 assignment used, quality = 0.76: * H GLN 89 + H SER 88 OK 76 76 100 100 2.6-4.5 4.6=98, 62/3.0=70, 4.5/953=57, 6.9/951=29...(9) Violated in 0 structures by 0.00 A. Peak 959 from n15no.peaks (-0.38, 8.16, 117.93 ppm; 2.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 960 from n15no.peaks (4.74, 8.16, 117.93 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 962 from n15no.peaks (4.57, 8.11, 117.50 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 963 from n15no.peaks (3.05, 8.11, 117.50 ppm; 5.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 964 from n15no.peaks (3.78, 8.11, 117.50 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 965 from n15no.peaks (4.42, 8.11, 117.50 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 968 from n15no.peaks (0.97, 8.16, 123.49 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 84 + H ALA 92 far 0 23 0 - 5.5-16.8 QG2 VAL 84 + H ALA 95 far 0 38 0 - 9.5-20.2 QD1 LEU 54 + H ALA 92 far 0 30 0 - 9.6-34.0 Violated in 20 structures by 8.58 A. Peak 969 from n15no.peaks (2.19, 8.16, 123.49 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 84 + H ALA 92 far 0 26 0 - 7.9-21.8 HB3 MET 98 + H ALA 95 far 0 36 0 - 8.2-12.8 Violated in 20 structures by 6.74 A. Peak 970 from n15no.peaks (4.33, 8.16, 123.49 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 96 + H ALA 95 far 2 33 8 - 4.0-5.8 HA ASN 65 + H ALA 95 far 0 40 0 - 8.6-45.5 Violated in 20 structures by 1.51 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 3.5-3.9 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 4 assignments used, quality = 0.88: * HG3 LYS 67 + H THR 68 OK 88 88 100 100 1.8-5.0 5.5=97, 2.9/848=96, 1.8/857=92, 162/3.6=88...(9) QB ALA 92 - H THR 68 far 0 92 0 - 7.7-32.0 QB ALA 96 - H THR 68 far 0 88 0 - 7.8-39.0 HG12 ILE 61 - H THR 68 far 0 60 0 - 8.8-9.9 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; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.98: * HD21 ASN 65 + H ASN 65 OK 98 99 100 99 2.3-3.9 1.7/417=70, 3.5/416=56, 1045/414=45, 5.4=39...(12) H ARG 52 - H ASN 65 far 0 98 0 - 8.7-9.8 H CYS 53 - H ASN 65 far 0 68 0 - 8.8-10.3 Violated in 0 structures by 0.00 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 = 0.96: * H ARG 52 + H HIS 51 OK 96 99 100 97 2.9-4.1 4.7=65, 4.3/430=43, 4.0/434=23, 6.4/283=23...(12) HD21 ASN 65 - H HIS 51 far 0 87 0 - 8.7-10.9 Violated in 1 structures by 0.01 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 1 assignment used, quality = 0.91: * HD21 ASN 65 + HD22 ASN 65 OK 91 91 100 100 1.7-1.7 1.7=100 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 0 assignments used, quality = 0.00: 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 2.6-4.0 1054/1.7=76, 414/1012=68, 2.1/1049=64, ~1058=50...(7) HB THR 68 - HD21 ASN 65 far 0 97 0 - 6.1-7.7 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 2.1-3.5 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 2.1-4.0 3.5=100 HB3 HIS 51 - HD21 ASN 65 far 0 75 0 - 6.5-9.0 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 1.9-2.9 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 - 9.6-13.3 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 3.9-5.0 2.1/1045=85, 1058/1.7=82, 421/1012=72, ~1054=63...(6) Violated in 0 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 3.7-4.5 1059/1.7=77, 3.1/1051=68, 3.2/1048=58, 1575=55...(14) HB2 LEU 66 - HD21 ASN 65 far 0 89 0 - 6.2-7.9 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 2.1-3.2 2164=83, 2158/1.7=77, 2.1/1048=59, 3.1/1050=54...(15) HG LEU 66 - HD21 ASN 65 far 0 99 0 - 6.8-10.3 QD1 LEU 50 - HD21 ASN 65 far 0 99 0 - 8.4-10.2 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 2 assignments used, quality = 0.93: * HB THR 64 + HD22 ASN 65 OK 93 93 100 100 3.4-4.3 1045/1.7=81, 2.1/1058=70, 414/417=66, ~1049=50...(7) HB THR 68 - HD22 ASN 65 far 0 93 0 - 6.4-7.8 Violated in 2 structures by 0.00 A. Peak 1055 from n15no.peaks (2.91, 7.14, 115.98 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.82: * HB3 ASN 65 + HD22 ASN 65 OK 58 58 100 100 2.1-3.6 3.5=100 HB3 ASP 62 + HD22 ASN 65 OK 58 71 93 88 2.5-5.3 2159/2158=38, 2040/1054=34, 1581/1585=29, 6.7/1573=21...(9) 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 0 66 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 1057 from n15no.peaks (1.31, 7.14, 115.98 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.92: * HG13 ILE 61 + HD22 ASN 65 OK 92 92 100 100 2.1-3.2 2.1/2158=90, 1.8/1061=84, 1048/1.7=76, 3.2/1573=72...(14) HB3 LEU 50 - HD22 ASN 65 far 0 99 0 - 9.4-13.6 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 4.2-4.8 2.1/1054=80, 1049/1.7=75, 421/417=62, ~1045=61...(7) QG2 THR 68 - HD22 ASN 65 far 0 63 0 - 6.6-8.0 Violated in 3 structures by 0.00 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 4.0-4.3 1050/1.7=81, 3.1/2158=70, 1573=70, 3.2/1061=60...(14) HB2 LEU 66 - HD22 ASN 65 far 0 91 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 1060 from n15no.peaks (0.93, 7.14, 115.98 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: * QD1 ILE 61 + HD22 ASN 65 OK 99 99 100 100 2.3-3.2 2158=100, 1051/1.7=80, 2.1/1061=62, 196/1573=62...(15) QD1 LEU 50 - HD22 ASN 65 far 0 99 0 - 8.0-10.8 HG LEU 66 - HD22 ASN 65 far 0 99 0 - 8.2-10.2 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 = 0.71: * HG12 ILE 61 + HD22 ASN 65 OK 71 71 100 100 1.9-4.4 2.1/2158=87, 1.8/1057=75, 3.2/1573=68, ~1051=64...(16) HG3 LYS 67 - HD22 ASN 65 far 0 97 0 - 7.2-11.3 QB ALA 92 - HD22 ASN 65 far 0 98 0 - 8.6-36.2 QB ALA 96 - HD22 ASN 65 far 0 97 0 - 9.6-43.0 Violated in 0 structures by 0.00 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 2.9-3.4 636=77, 3.0/621=33, 3.8/630=29, 642/5.2=22...(13) Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.90: * H THR 68 + H HIS 69 OK 90 91 100 99 2.5-2.7 851=75, 849/486=46, 850/489=39, 571/573=32...(16) H GLY 97 - H HIS 69 far 0 64 0 - 8.2-46.9 H MET 98 - H HIS 69 far 0 90 0 - 8.4-49.6 H SER 100 - H HIS 69 far 0 97 0 - 9.5-54.4 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=35, 5.2/2200=23...(16) H SER 83 - H ARG 78 far 0 93 0 - 8.0-8.6 H SER 72 - H ARG 78 far 0 98 0 - 8.3-10.2 H ALA 39 - H LEU 45 far 0 30 0 - 9.5-10.3 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 = 0.97: * H LYS 76 + H HIS 75 OK 97 98 100 100 2.4-2.9 614=97, 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 2.4-2.6 510=100, 509/3.0=26, 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 2 assignments used, quality = 0.99: * H LEU 79 + H LYS 80 OK 99 99 100 100 2.4-2.7 577=100, 579/544=45, 588/4.2=39, 1919/550=33...(17) H SER 83 - H LYS 80 far 0 92 0 - 4.7-5.2 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 2 assignments used, quality = 0.00: H GLU 85 + H LEU 79 far 0 100 0 - 7.4-13.1 H GLU 93 + H LEU 79 far 0 100 0 - 9.6-29.5 Violated in 20 structures by 6.70 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 2.3-2.5 827=98, 4.5/607=41, 3.0/2312=33, 828/1922=30...(18) HE1 HIS 75 - H LYS 76 far 0 99 0 - 5.7-6.9 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 2.7-2.9 470=84, 2.9/653=57, 4.4/656=32, 4.4/2342=20...(10) 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=58, 7.1/1574=22...(11) H TYR 59 - H ASP 62 far 0 99 0 - 8.5-9.1 Violated in 1 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 = 0.54: HD2 HIS 51 + H ASP 62 OK 54 69 100 78 3.7-4.5 190/2.9=73, 4.0/880=16 Violated in 0 structures by 0.00 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 6 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 - 4.2-9.6 H HIS 75 - HE22 GLN 81 far 0 66 0 - 7.8-14.2 HE21 GLN 81 - HE ARG 94 far 0 97 0 - 8.6-31.8 H HIS 75 - HE ARG 94 far 0 66 0 - 9.4-38.9 H ARG 78 - HE ARG 94 far 0 91 0 - 9.7-35.9 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 3 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 - 6.9-24.6 HE ARG 94 - HE21 GLN 81 far 0 93 0 - 8.6-31.8 Violated in 0 structures by 0.00 A. Peak 1473 from n15no.peaks (6.87, 6.86, 111.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HE ARG 94 + HE ARG 94 OK 93 93 - 100 * HE22 GLN 81 + HE22 GLN 81 OK 92 92 - 100 Peak 1474 from n15no.peaks (7.55, 7.54, 111.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * HE21 GLN 81 + HE21 GLN 81 OK 88 88 - 100 Peak 1475 from n15no.peaks (2.56, 7.54, 111.95 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.96: * HG3 GLN 81 + HE21 GLN 81 OK 96 96 100 100 2.1-3.6 3.4=100 HG2 GLU 91 - HE21 GLN 81 far 0 98 0 - 9.9-27.0 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 2.1-3.3 3.4=100 HG3 GLN 89 - HE21 GLN 81 far 0 98 0 - 7.4-23.8 HG2 GLN 89 - HE21 GLN 81 far 0 98 0 - 9.1-23.8 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; 5.06 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.99: HB3 HIS 69 + H ARG 71 OK 99 100 100 100 4.8-5.0 4.5/1567=68, 1943/645=67, 3.0/646=52, 1892/2478=46...(10) HB2 HIS 75 - H ARG 71 far 0 88 0 - 5.8-6.2 HE3 LYS 67 - H ARG 71 far 0 62 0 - 6.0-9.8 HE3 LYS 76 - H ARG 71 far 0 90 0 - 7.9-9.4 HB2 CYS 53 - H ARG 71 far 0 73 0 - 8.2-10.3 HG SER 63 - H ARG 71 far 0 88 0 - 9.0-12.1 Violated in 1 structures by 0.00 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 2 assignments used, quality = 0.96: * HA LEU 79 + H LEU 82 OK 96 97 100 100 3.3-3.9 2519=89, 2174/532=68, 2175/535=66, 1679/3.9=53...(8) HB3 SER 88 - H LEU 82 far 0 84 0 - 9.9-17.8 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 3 assignments used, quality = 0.91: HA GLN 81 + H VAL 84 OK 76 87 100 87 3.2-4.5 2424=61, 670/4.6=33, 7.6/561=24, 2528/7.2=19 HA LYS 80 + H VAL 84 OK 64 97 98 68 2.3-5.6 5.3/2424=36, 670/4.6=25, 8.9/561=17, 538/7.6=11 HA ARG 78 - H VAL 84 far 0 96 0 - 7.8-8.6 Violated in 0 structures by 0.00 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; 5.50 A increased from 4.98 A): 2 out of 2 assignments used, quality = 0.92: HB2 ASP 42 + H PHE 41 OK 89 89 100 100 3.6-5.5 497/4.6=73, 1712/3.0=64, ~1711=54, 6.6/930=50...(8) HB3 ASP 36 + H PHE 41 OK 27 98 43 65 4.1-8.0 1754/938=64 Violated in 0 structures by 0.00 A. Peak 1512 from n15no.peaks (1.89, 8.78, 121.20 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.96: HB3 LYS 67 + H ASN 65 OK 88 98 93 97 5.1-5.8 1880/3.6=78, 3.9/572=63, 7.5/715=30, 7.2/425=29...(6) HB3 LEU 66 + H ASN 65 OK 66 71 93 100 4.5-5.8 1.8/425=83, 4.1/715=75, 4.2/572=59, 6.8/416=37...(13) HB3 LYS 76 - H ASN 65 far 0 95 0 - 9.6-15.0 Violated in 1 structures by 0.00 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, 82/4.6=50, 1.8/1783=37 Violated in 1 structures by 0.00 A. Peak 1517 from n15no.peaks (2.89, 7.82, 127.51 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.99: * HB3 TYR 101 + H VAL 102 OK 99 99 100 100 2.1-4.6 4.4=100 HB3 ASP 74 - H VAL 102 far 0 95 0 - 6.2-49.6 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 0 assignments used, quality = 0.00: Peak 1519 from n15no.peaks (1.87, 7.84, 118.34 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.84: * HB2 ARG 78 + H LEU 79 OK 84 89 100 94 2.3-2.6 4.6=52, 3.0/582=49, 3.9/1558=46, 7.0/579=15...(9) HB3 LYS 76 - H LEU 79 far 0 68 0 - 5.1-5.5 HB3 GLU 85 - H LEU 79 far 0 60 0 - 6.0-14.8 HB3 HIS 75 - H LEU 79 far 0 92 0 - 6.7-7.3 HB3 LYS 67 - H LEU 79 far 0 81 0 - 9.2-12.5 HB3 LEU 54 - H LEU 79 far 0 90 0 - 9.3-13.2 HB3 LEU 66 - H LEU 79 far 0 99 0 - 9.6-13.1 Violated in 0 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 2.6-2.8 409=82, 3.7/302=56, 408/5.2=28, 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; 4.63 A increased from 4.36 A): 2 out of 3 assignments used, quality = 0.95: H ILE 61 + H PHE 60 OK 82 82 100 100 4.4-4.5 4.6=100 H HIS 51 + H PHE 60 OK 71 87 100 81 4.1-4.6 439/3.9=50, 3.0/328=47, 6.3/317=27 H ASN 65 - H PHE 60 far 0 81 0 - 7.2-7.7 Violated in 0 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 = 0.90: * HB3 ASN 65 + H ASP 62 OK 90 94 100 95 2.8-3.2 1791=41, 1.8/1792=37, 3.9/422=35, 2558/888=31...(9) HA LEU 66 - H ASP 62 far 0 57 0 - 5.8-6.8 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 3.4-4.1 2454/3.0=56, 4.0/246=55, 6.0=43, 173/243=42...(9) Violated in 0 structures by 0.00 A. Peak 1525 from n15no.peaks (0.26, 7.98, 118.48 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 66 + H LYS 67 OK 96 96 100 100 3.7-4.3 5.0=97, 2.1/570=86, 1163/3.6=81, 2.1/1540=79...(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 8 assignments used, quality = 0.99: * HB3 LYS 73 + H LYS 73 OK 99 99 100 100 2.7-3.6 3.7=100 HB3 LYS 76 - H LYS 73 far 0 97 0 - 5.6-7.6 HB3 HIS 75 - H LYS 73 far 0 82 0 - 5.7-6.8 HB3 LYS 77 - H LYS 73 far 0 99 0 - 6.7-7.6 HB3 LYS 67 - H LYS 73 far 0 92 0 - 7.3-11.3 HB2 ARG 78 - H LYS 73 far 0 86 0 - 9.4-10.6 HB2 LYS 80 - H LYS 73 far 0 97 0 - 9.5-11.1 HB3 LYS 80 - H LYS 73 far 0 97 0 - 9.7-12.7 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 2 assignments used, quality = 0.77: H ARG 58 + H TYR 59 OK 77 77 100 100 4.4-4.5 4.7=100 H LEU 50 - H TYR 59 far 0 98 0 - 8.3-10.0 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 3.1-3.4 757=64, 4.0/661=45, 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 1 assignment used, quality = 0.66: HG3 GLU 40 + H GLU 40 OK 66 67 100 98 2.0-4.3 3.0/1533=70, 3.0/277=61, 4.8=58, 1860/4.6=29...(8) Violated in 1 structures by 0.01 A. Peak 1530 from n15no.peaks (1.42, 8.51, 117.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 39 + H ASN 38 OK 99 100 100 100 3.2-4.3 2.9/336=87, 5.8=54, 5.8/1787=42, 5.8/338=42...(10) 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 4 assignments used, quality = 1.00: HB3 PRO 43 + H ASP 44 OK 100 100 100 100 3.4-3.9 4.1=100 * HG3 PRO 43 + H ASP 44 OK 99 100 100 99 3.9-4.5 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 - 6.4-8.5 HG3 PRO 46 - H ASP 44 far 0 99 0 - 8.7-9.3 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 4 assignments used, quality = 1.00: * HB3 ARG 58 + H TYR 59 OK 99 100 100 99 2.4-2.6 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 2.0-3.9 3.8/811=50, 1.8/817=47, 3.0/816=46, 3.0/1525=42...(10) HG LEU 45 - H TYR 59 far 0 81 0 - 7.3-8.6 HG13 ILE 61 - H TYR 59 far 0 99 0 - 9.4-9.8 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 = 0.97: * HB2 GLU 40 + H GLU 40 OK 97 99 100 98 2.5-3.5 2350=86, 1.8/277=58, 3.0/1529=43, 5.8/273=20...(7) HG3 PRO 37 - H GLU 40 far 0 95 0 - 5.4-9.0 Violated in 3 structures by 0.01 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 3 assignments used, quality = 0.98: * HG3 GLN 89 + H GLU 90 OK 91 98 98 95 1.9-4.6 3.0/1859=69, 5.2=59, 263/3.6=34, 1844/4.6=20...(6) HG2 GLN 89 + H GLU 90 OK 79 98 85 95 2.0-5.1 3.0/1859=69, 5.2=59, 263/3.6=33, 1844/4.6=20...(6) HG2 GLN 81 - H GLU 90 far 0 98 0 - 10.0-22.9 Violated in 0 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 = 0.97: * HA LYS 73 + H LYS 76 OK 97 100 100 97 3.1-3.7 2184=89, 2682/2680=35, 6.9/614=20, 2187/7.8=14...(8) HA LYS 77 - H LYS 76 far 0 100 0 - 4.9-5.0 Violated in 0 structures by 0.00 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 2.8-4.6 3.9=100 HB2 ARG 52 - H GLY 47 far 0 99 0 - 6.1-10.0 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; 4.79 A increased from 4.26 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 66 + H LYS 67 OK 99 99 100 100 4.1-4.9 1903=98, 2.1/570=82, 3.0/567=77, 2.1/1911=72...(17) QD1 ILE 61 - H LYS 67 far 0 96 0 - 7.9-8.6 QD1 LEU 50 - H LYS 67 far 0 99 0 - 9.2-10.2 Violated in 2 structures by 0.01 A. Peak 1541 from n15no.peaks (2.80, 8.45, 122.74 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.48: * HB2 ASP 36 + H ASP 36 OK 48 50 100 96 2.1-3.4 4.2=81, 1.8/1542=78 HB3 ASN 38 - H ASP 36 far 0 36 0 - 7.7-10.2 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 96 2.1-3.6 2593=87, 1.8/1541=71 HB2 ASP 42 - H ASP 36 far 0 54 0 - 9.2-12.9 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 1 assignment used, quality = 0.92: * HD22 ASN 38 + HD21 ASN 38 OK 92 92 100 100 1.7-1.7 1.7=100 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 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 1545 from n15no.peaks (2.75, 7.79, 114.11 ppm; 3.57 A): 1 out of 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 - 4.5-9.0 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 = 0.60: HB3 PRO 37 + HD21 ASN 38 OK 60 91 100 66 2.9-4.8 1551/1.7=45, 7.6=25, ~1551=15 HB3 GLU 40 - HD21 ASN 38 far 2 89 3 - 3.9-12.4 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 3.1-4.1 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 2.1-4.1 3.5=100 HB2 ASP 44 - HD22 ASN 38 poor 19 76 25 - 3.7-10.0 Violated in 3 structures by 0.00 A. Peak 1551 from n15no.peaks (2.00, 6.95, 114.11 ppm; 5.13 A increased from 4.83 A): 2 out of 4 assignments used, quality = 0.84: HB3 PRO 37 + HD22 ASN 38 OK 76 86 100 89 2.7-5.5 1547/1.7=83, 7.6=31 HG2 PRO 37 + HD22 ASN 38 OK 35 50 85 82 2.1-5.8 ~1547=62, 1815/3.5=40, 8.8=20 HB3 GLU 40 - HD22 ASN 38 far 2 94 3 - 2.4-13.0 HG3 PRO 43 - HD22 ASN 38 lone 1 57 45 6 4.1-7.3 632/7.6=4 Violated in 0 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 0 100 0 - 5.0-13.9 HE22 GLN 81 - HE21 GLN 89 far 0 100 0 - 7.0-22.1 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: HG2 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.5 3.5=100 * HG3 GLN 89 + HE21 GLN 89 OK 98 98 100 100 2.1-3.6 3.5=100 HG2 GLN 81 - HE21 GLN 89 far 0 98 0 - 9.7-23.8 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 - 9.0-24.8 Violated in 0 structures by 0.00 A. Peak 1556 from n15no.peaks (1.46, 7.59, 119.00 ppm; 4.02 A increased from 3.78 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H LYS 80 OK 91 91 100 100 3.7-4.3 4.2=85, 1.8/544=81, 588/577=58, 3.0/550=57...(10) HG2 LYS 80 + H LYS 80 OK 88 98 90 99 2.1-4.6 4.6=65, 4.8/510=42, 3.0/2338=39, 2.9/540=37...(13) HD2 LYS 80 + H LYS 80 OK 87 88 100 99 2.5-3.9 1.8/2338=45, ~729=41, ~2686=40, ~218=39...(13) HG3 LYS 80 + H LYS 80 OK 85 95 90 99 3.4-4.6 4.6=65, 4.8/510=42, 3.0/2338=39, 2.9/540=37...(13) HG2 ARG 78 - H LYS 80 far 0 61 0 - 5.7-7.1 QB ALA 92 - H LYS 80 far 0 99 0 - 7.7-24.2 HG3 LYS 67 - H LYS 80 far 0 95 0 - 8.0-12.7 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 = 0.97: * H LYS 77 + H ARG 78 OK 94 100 100 94 2.6-2.8 826=51, 836/767=35, 830/5.0=26, 832/5.0=25...(16) H ASP 44 + H LEU 45 OK 51 52 100 97 2.2-2.7 837=78, 3.6/2616=35, 838/4.6=33, 4.0/2153=30...(11) HE1 HIS 75 - H ARG 78 far 0 98 0 - 6.6-7.5 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 = 0.99: * H ARG 78 + H LEU 79 OK 99 100 100 100 2.5-2.7 1244=93, 3.9/1519=42, 767/582=34, 2200/5.2=22...(16) H HIS 75 - H LEU 79 far 0 95 0 - 6.4-7.1 HE21 GLN 81 - H LEU 79 far 0 99 0 - 6.7-9.4 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 = 0.89: * HA2 GLY 48 + H ASP 42 OK 89 99 100 90 3.0-4.8 121/505=48, 1.8/501=39, 3.5/862=26, 2087=19...(8) Violated in 3 structures by 0.03 A. Peak 1561 from n15no.peaks (3.66, 8.12, 126.99 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.94: HD3 PRO 43 + H ASP 42 OK 80 80 100 100 2.9-4.1 4.8=89, 2437/3.0=85, ~2436=64, 4.8/497=54...(10) HA3 GLY 49 + H ASP 42 OK 71 97 80 91 3.4-5.9 2094/504=42, 5.3/1560=41, 3.0/862=30, 6.4/507=29...(7) Violated in 0 structures by 0.00 A. Peak 1563 from n15no.peaks (1.99, 7.05, 111.47 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1564 from n15no.peaks (1.41, 7.05, 111.47 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 1565 from n15no.peaks (3.19, 7.05, 111.47 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from n15no.peaks (4.77, 7.25, 111.47 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 1567 from n15no.peaks (7.90, 7.20, 115.47 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 70 + H ARG 71 OK 99 99 100 100 2.2-2.8 239=99, 237/643=42, 243/4.3=35, 244/645=32...(14) Violated in 0 structures by 0.00 A. Peak 1568 from n15no.peaks (7.57, 7.90, 120.21 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.93: H HIS 69 + H PHE 70 OK 93 93 100 100 2.3-2.5 487=100, 483/246=42, 482/4.5=42, 1228/855=41...(13) ! QE PHE 70 - H PHE 70 far 0 99 0 - 4.6-5.0 H HIS 69 - H THR 64 far 0 94 0 - 7.7-8.2 QE PHE 70 - H THR 64 far 0 99 0 - 7.9-9.4 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 4 assignments used, quality = 0.83: * HB3 LEU 54 + H ALA 55 OK 83 83 100 99 2.5-3.1 4.3=76, 4.0/798=46, 2.9/799=44, 3.1/803=43...(10) HB3 HIS 75 - H ALA 55 far 0 88 0 - 7.7-10.0 HB3 LEU 66 - H ALA 55 far 0 94 0 - 8.3-10.9 HB3 LYS 76 - H ALA 55 far 0 66 0 - 9.9-15.2 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 3.9-4.5 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 0 assignments used, quality = 0.00: Reference assignment not found: HA ASN 65 - HD22 ASN 65 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 TYR 59 + H ARG 52 poor 18 80 23 - 5.1-5.9 QE PHE 60 + H ARG 52 far 0 68 0 - 5.3-6.7 Violated in 20 structures by 0.41 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 2.8-3.6 3.5=100 HA ILE 61 - H LEU 50 far 0 83 0 - 5.7-8.0 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 = 0.96: * QD2 LEU 50 + H ASP 42 OK 96 96 100 99 3.6-4.7 2.1/1578=75, 2386=74, 2384/500=64, 2507/505=51...(8) Violated in 0 structures by 0.00 A. Peak 1578 from n15no.peaks (0.93, 8.12, 126.99 ppm; 5.05 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 50 + H ASP 42 OK 98 99 100 99 3.3-5.0 2.1/507=80, 125/505=64, 1610/500=54, 279/6.7=34...(8) Violated in 0 structures by 0.00 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 3.1-4.0 2.1/785=80, 4.6=79, 2.1/783=74, 3.1/779=73...(13) Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (2.34, 4.29, 63.79 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.39: * HB2 PRO 43 + HA PRO 43 OK 39 39 100 100 2.3-2.3 2.3=100 HB2 PRO 37 - HA PRO 43 far 0 31 0 - 5.0-6.3 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 3 assignments used, quality = 0.98: * HA SER 83 + HB3 SER 83 OK 98 98 100 100 2.7-3.0 3.0=100 HA PRO 86 - HB3 SER 83 far 2 98 3 - 3.6-11.8 HA PRO 46 - HA ILE 61 far 1 48 3 - 4.0-5.4 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 2 assignments used, quality = 0.59: * HB ILE 61 + HA ILE 61 OK 59 59 100 100 2.3-2.4 3.0=100 HG3 PRO 46 - HA ILE 61 far 6 41 15 - 3.3-5.4 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 2.3-2.5 3.2=100 HB2 LEU 66 - HA ILE 61 far 0 54 0 - 6.9-8.5 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 3 assignments used, quality = 0.60: * QD1 ILE 61 + HA ILE 61 OK 60 60 100 100 3.9-4.1 4.2=100 QD1 LEU 50 - HA ILE 61 far 1 60 3 - 4.7-6.5 HG LEU 66 - HA ILE 61 far 0 60 0 - 7.3-9.4 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; 5.24 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.47: HA ARG 71 + QG2 THR 68 OK 47 62 100 76 4.7-5.1 ~2478=43, ~1887=37, 9.0/489=17, ~640=17 HB3 SER 100 - QG2 THR 68 far 0 68 0 - 8.2-48.3 HA SER 72 - QG2 THR 68 far 0 47 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (4.38, 1.23, 22.57 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 19 from c13no.peaks (3.79, 1.23, 22.41 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.82: * HA THR 68 + QG2 THR 68 OK 82 84 100 98 2.4-2.4 3.2=88, 3.0/850=36, 3.6/489=28, ~849=20...(8) HA3 GLY 99 - QG2 THR 68 far 0 69 0 - 5.9-44.7 HA LYS 67 - QG2 THR 68 far 0 94 0 - 6.1-6.1 HA PHE 70 - QG2 THR 68 far 0 92 0 - 6.6-6.8 HA SER 63 - QG2 THR 68 far 0 87 0 - 8.4-8.8 HB3 SER 63 - QG2 THR 68 far 0 88 0 - 8.9-10.0 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 - 9.0-10.3 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; 3.74 A increased from 3.32 A): 1 out of 1 assignment used, quality = 0.35: HA HIS 69 + QG2 THR 68 OK 35 38 100 94 3.5-3.6 2.9/489=45, ~486=33, ~2170=30, 5.7=28...(9) Violated in 0 structures by 0.00 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: HA ALA 92 + QG2 THR 68 far 0 73 0 - 8.3-33.2 HB3 SER 72 + QG2 THR 68 far 0 40 0 - 8.6-10.1 HA GLU 93 + QG2 THR 68 far 0 52 0 - 9.0-33.0 HA ARG 94 + QG2 THR 68 far 0 46 0 - 9.1-36.2 Violated in 20 structures by 5.09 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 2.3-2.9 3.0=80, 3.6/249=20, 56/55=7 * HB3 SER 63 + HB2 SER 63 OK 45 45 100 100 1.8-1.8 1.8=100 HA LYS 67 - HB2 SER 63 far 0 58 0 - 5.6-7.6 HA3 GLY 48 - HB2 SER 63 far 0 39 0 - 8.8-11.3 HA THR 68 - HB2 SER 63 far 0 64 0 - 8.9-10.7 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 ALA 92 + QG2 VAL 84 far 0 47 0 - 5.0-17.9 HA GLU 93 + QG2 VAL 84 far 0 48 0 - 6.0-18.1 HA LEU 50 + QG2 VAL 84 far 0 27 0 - 9.7-19.8 Violated in 20 structures by 7.91 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; 5.50 A increased from 5.18 A): 1 out of 4 assignments used, quality = 0.69: HB2 GLU 85 + QG2 VAL 84 OK 69 72 100 95 3.9-5.4 4.0/906=81, 6.3=65, 237/239=28 HB3 GLU 91 - QG2 VAL 84 far 1 59 3 - 4.6-16.9 HB3 GLU 90 - QG2 VAL 84 far 0 75 0 - 6.1-14.2 HG3 ARG 78 - QG2 VAL 84 far 0 63 0 - 8.7-12.7 Violated in 0 structures by 0.00 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 ALA 92 + QG2 VAL 84 far 0 73 0 - 5.0-17.9 HA GLU 93 + QG2 VAL 84 far 0 79 0 - 6.0-18.1 HA LEU 50 + QG2 VAL 84 far 0 49 0 - 9.7-19.8 Violated in 20 structures by 7.83 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 102 far 0 65 0 - 7.0-19.3 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 LYS 73 - QG1 VAL 102 far 0 84 0 - 9.5-43.2 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 2.3-2.9 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 0 91 0 - 3.9-4.2 HA PRO 43 - QB ALA 39 far 0 52 0 - 8.3-9.8 HA ALA 96 - QB ALA 55 far 0 71 0 - 9.3-40.5 HA VAL 102 - QB ALA 55 far 0 74 0 - 9.8-51.9 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 0 assignments used, quality = 0.00: 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 2.5-2.7 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 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 162 from c13no.peaks (1.46, 3.78, 60.49 ppm; 3.77 A increased from 3.55 A): 1 out of 7 assignments used, quality = 0.89: * HG3 LYS 67 + HA LYS 67 OK 89 89 100 100 2.2-3.7 830=99, 1.8/1235=69, 2.9/714=51, 568/3.0=51...(17) QB ALA 92 - HA LYS 67 far 0 94 0 - 7.6-30.2 HB2 LEU 79 - HA LYS 67 far 0 85 0 - 7.7-10.9 HG3 LYS 80 - HA LYS 67 far 0 89 0 - 7.9-13.2 HG2 LYS 80 - HA LYS 67 far 0 93 0 - 7.9-13.3 HD2 LYS 80 - HA LYS 67 far 0 81 0 - 8.8-11.8 QB ALA 96 - HA LYS 67 far 0 89 0 - 9.9-37.0 Violated in 0 structures by 0.00 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; 3.91 A increased from 3.68 A): 1 out of 5 assignments used, quality = 0.79: * HG3 LYS 76 + HA LYS 76 OK 79 79 100 100 2.7-3.8 4.1=84, 1.8/170=80, 1922/3.0=50, 3.0/2683=44...(19) HD3 LYS 80 - HA LYS 76 poor 18 47 38 - 3.1-7.5 HD3 LYS 67 - HA LYS 76 far 3 66 5 - 4.1-8.4 HD3 LYS 76 - HA LYS 76 far 0 76 0 - 5.0-5.3 HG3 LYS 73 - HA LYS 76 far 0 69 0 - 7.9-8.8 Violated in 0 structures by 0.00 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=68, 612/3.0=50, 3.0/2683=39...(18) HD2 LYS 80 - HA LYS 76 poor 11 40 28 - 3.2-6.5 Violated in 0 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 ALA 92 - QB ALA 96 far 4 73 5 - 2.7-11.9 HA GLU 93 - QB ALA 92 far 0 86 0 - 3.6-4.6 HA CYS 56 - QB ALA 55 far 0 34 0 - 3.9-4.1 HA GLU 93 - QB ALA 96 far 0 74 0 - 4.0-9.7 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 4 assignments used, quality = 1.00: * HB3 HIS 69 + HA HIS 69 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 CYS 53 - HA HIS 69 far 0 70 0 - 6.0-8.2 HE3 LYS 67 - HA HIS 69 far 0 65 0 - 7.6-11.6 HB2 HIS 75 - HA HIS 69 far 0 90 0 - 8.7-9.6 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 2.4-2.4 3.0=100 HB2 PHE 60 - HA HIS 69 far 0 97 0 - 8.9-9.4 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 4 assignments used, quality = 0.98: * HB2 HIS 75 + HA HIS 75 OK 98 98 100 100 3.0-3.0 3.0=100 HE3 LYS 67 - HA HIS 75 far 0 100 0 - 6.5-13.7 HE3 LYS 76 - HA HIS 75 far 0 98 0 - 6.8-7.9 HE3 LYS 80 - HA HIS 75 far 0 97 0 - 9.5-12.6 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 2.3-2.5 3.2=100 HA2 GLY 49 - QG2 ILE 61 far 0 85 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (1.99, 1.03, 18.25 ppm; 2.96 A): 1 out of 2 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 0 80 0 - 3.6-4.7 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 - 9.5-11.5 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 2.1-2.3 3.2=100 HG3 ARG 58 - QG2 ILE 61 far 0 60 0 - 7.2-8.8 HB3 ARG 58 - QG2 ILE 61 far 0 100 0 - 7.5-8.0 HB3 LEU 50 - QG2 ILE 61 far 0 91 0 - 7.8-10.6 HG LEU 45 - QG2 ILE 61 far 0 84 0 - 8.5-9.4 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; 2.68 A increased from 2.52 A): 1 out of 4 assignments used, quality = 0.89: * QD1 ILE 61 + QG2 ILE 61 OK 89 100 100 89 2.0-2.7 3.1=63, 325/3.2=23, 4.6/1576=17, 2158/1573=15...(11) QD1 LEU 50 - QG2 ILE 61 far 0 99 0 - 6.0-7.5 HG LEU 66 - QG2 ILE 61 far 0 99 0 - 6.7-8.8 HB2 ARG 58 - QG2 ILE 61 far 0 75 0 - 8.9-9.5 Violated in 4 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 2.7-3.0 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 1 assignment used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 100 100 2.4-3.0 3.0=100 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; 5.06 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.54: HE3 LYS 76 + HA LYS 77 OK 54 59 100 92 4.4-4.9 2261/3.0=69, 2262/4.1=52, 7.3/2312=21, 2645/4.9=19...(6) HE3 LYS 80 - HA LYS 77 poor 17 75 23 - 4.7-7.7 HE3 LYS 67 - HA LYS 77 far 0 73 0 - 6.0-13.7 HB2 HIS 75 - HA LYS 77 far 0 60 0 - 7.3-7.8 HD2 ARG 94 - HA LYS 77 far 0 59 0 - 7.7-31.9 HG SER 63 - HA LYS 77 far 0 60 0 - 8.3-15.1 Violated in 0 structures by 0.00 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 4 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=52, ~2338=46...(12) HE3 LYS 67 - HA LYS 80 far 0 80 0 - 6.5-14.3 HE3 LYS 76 - HA LYS 80 far 0 60 0 - 6.7-8.7 HG SER 63 - HA LYS 80 far 0 62 0 - 7.6-12.8 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 6 assignments used, quality = 0.61: * HD3 LYS 80 + HA LYS 80 OK 61 62 100 100 2.3-3.8 729=96, 2338/3.0=40, ~543=37, 3.0/216=35...(13) HG3 LYS 76 - HA LYS 80 far 0 53 0 - 6.8-9.2 HD3 LYS 67 - HA LYS 80 far 0 67 0 - 8.3-12.5 HD3 LYS 77 - HA LYS 80 far 0 48 0 - 8.5-9.4 HD3 LYS 76 - HA LYS 80 far 0 63 0 - 8.5-10.3 HG3 ARG 94 - HA LYS 80 far 0 50 0 - 8.7-29.4 Violated in 0 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 2.5-3.0 3.0=100 HB3 HIS 69 - HA CYS 53 far 4 55 8 - 4.6-6.2 HB2 TYR 59 - HA CYS 53 far 0 55 0 - 8.1-8.6 HD2 ARG 58 - HA CYS 53 far 0 71 0 - 8.2-8.6 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 1 assignment used, quality = 0.88: * HB3 CYS 53 + HA CYS 53 OK 88 88 100 100 2.4-2.5 3.0=100 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 2.4-2.8 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 2.3-2.9 3.0=85, 83/81=27, 362/2.9=17 Violated in 2 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; 3.56 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 93 + HA GLU 93 OK 100 100 100 100 2.8-3.6 1536=100, 570/3.0=48, ~295=21, 180/3.6=19...(8) HG3 GLU 85 - HA GLN 81 far 3 56 5 - 3.7-9.3 HG2 GLU 93 - HA GLU 91 far 1 48 3 - 3.4-10.7 HG3 GLU 85 - HA GLU 91 far 0 40 0 - 6.2-19.3 HG2 GLU 93 - HA GLN 81 far 0 66 0 - 7.4-27.0 Violated in 1 structures by 0.00 A. Peak 235 from c13no.peaks (3.98, 4.47, 58.20 ppm; 3.23 A): 0 out of 3 assignments used, quality = 0.00: HA2 GLY 49 + HA PHE 41 far 1 59 3 - 3.7-7.3 HA ILE 61 + HA PHE 41 far 0 61 0 - 8.3-12.3 HA3 GLY 97 + HA SER 88 far 0 36 0 - 9.2-23.0 Violated in 20 structures by 2.94 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 2.0-3.9 3.9=100 HG2 GLU 91 - HA GLU 93 far 2 77 3 - 4.5-9.3 HB3 TYR 59 - HA LEU 54 far 0 83 0 - 9.1-9.7 HG3 GLN 81 - HA GLU 91 far 0 95 0 - 9.3-25.1 HB2 HIS 69 - HA LEU 54 far 0 87 0 - 9.3-11.1 HB2 PHE 60 - HA LEU 54 far 0 86 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (2.04, 4.17, 58.02 ppm; 3.13 A increased from 2.79 A): 2 out of 13 assignments used, quality = 0.89: * HB3 GLU 93 + HA GLU 93 OK 68 68 100 100 2.2-3.0 3.0=100 HB3 GLU 91 + HA GLU 91 OK 66 66 100 100 2.4-3.0 3.0=100 HB3 GLU 91 - HA GLU 93 far 2 88 3 - 3.6-8.2 HB2 GLU 85 - HA GLN 81 far 2 71 3 - 2.8-10.3 HB3 GLU 93 - HA GLU 91 far 0 49 0 - 4.7-9.3 HB3 GLU 90 - HA GLU 91 far 0 56 0 - 5.1-5.7 HB3 GLU 90 - HA GLU 93 far 0 76 0 - 7.2-9.8 HG3 ARG 78 - HA GLN 81 far 0 77 0 - 7.5-9.2 HB2 GLU 85 - HA GLU 91 far 0 59 0 - 7.7-17.7 HB3 GLU 93 - HA GLN 81 far 0 60 0 - 7.8-25.5 HG3 ARG 78 - HA GLU 91 far 0 65 0 - 8.2-28.7 HB3 GLU 90 - HA GLN 81 far 0 68 0 - 8.5-18.0 HB3 GLU 91 - HA GLN 81 far 0 79 0 - 9.9-23.7 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 4 assignments used, quality = 0.86: * QD2 LEU 54 + HA LEU 54 OK 86 86 100 100 1.9-2.0 2517=100, 2.1/755=48, 2.1/1354=45, 803/3.6=23...(8) QD2 LEU 82 - HA GLN 81 far 0 80 0 - 4.0-5.7 QD2 LEU 82 - HA GLU 93 far 0 47 0 - 7.7-23.3 QD2 LEU 82 - HA GLU 91 far 0 78 0 - 9.0-21.7 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 2.9-3.7 3.7=100 HB2 ARG 58 - HA LEU 66 far 0 62 0 - 7.6-8.5 QD1 ILE 61 - HA LEU 66 far 0 96 0 - 7.9-8.5 QD1 LEU 50 - HA LEU 66 far 0 96 0 - 9.4-10.2 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 1.8-1.9 1163=100, 1649/3.0=44, 1910/1653=33, 1911/3.6=30...(13) Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (2.85, 2.85, 58.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA LEU 66 + HA LEU 66 OK 91 91 - 100 Peak 244 from c13no.peaks (3.88, 1.40, 16.61 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.78: * HA ALA 57 + QB ALA 57 OK 78 78 100 100 2.1-2.1 2.1=100 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): 1 out of 4 assignments used, quality = 0.68: * HB2 TYR 59 + HA TYR 59 OK 68 68 100 100 2.5-2.6 2.9=100 HD2 ARG 58 - HA TYR 59 far 0 84 0 - 4.6-4.7 HB2 CYS 53 - HA TYR 59 far 0 98 0 - 5.0-6.8 HB3 HIS 69 - HA TYR 59 far 0 68 0 - 8.1-9.2 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 2.7-3.0 3.0=100 HB2 LEU 82 - HA LEU 79 far 0 89 0 - 4.7-5.7 HG2 LYS 67 - HA LEU 79 far 0 48 0 - 9.0-15.2 HD2 LYS 76 - HA LEU 79 far 0 60 0 - 9.1-9.7 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 8 assignments used, quality = 0.91: * HB2 LEU 79 + HA LEU 79 OK 91 91 100 100 2.2-2.3 3.0=100 HG2 ARG 78 - HA LEU 79 far 0 81 0 - 5.2-6.5 HG2 LYS 80 - HA LEU 79 far 0 70 0 - 5.2-7.8 HG3 LYS 80 - HA LEU 79 far 0 59 0 - 5.8-7.3 QB ALA 92 - HA LEU 79 far 0 84 0 - 6.3-25.4 HG3 LYS 67 - HA LEU 79 far 0 59 0 - 8.6-14.7 HG2 LYS 77 - HA LEU 79 far 0 64 0 - 8.7-9.0 QB ALA 96 - HA LEU 79 far 0 59 0 - 9.3-31.2 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 3.3-3.6 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 3.7-4.1 4.0=100 QD2 LEU 66 - HA LEU 79 far 0 76 0 - 6.8-10.7 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 2.1-3.4 939=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 3 assignments used, quality = 0.53: * 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 28 35 100 82 4.4-4.5 5.7=35, 304/3.6=29, 2.5/104=23, 461/6.9=19...(8) HB2 HIS 69 - HA TYR 59 far 0 34 0 - 8.3-9.6 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 5 assignments used, quality = 0.97: * HG3 GLN 89 + HA GLN 89 OK 83 86 100 97 2.0-3.6 4.0=72, 1.8/2563=34, 2565/3.0=28, ~61=21...(10) HG2 GLN 89 + HA GLN 89 OK 81 86 98 97 2.2-4.0 4.0=72, 1.8/2563=35, 2565/3.0=28, ~61=21...(10) HG2 GLN 89 - HA ARG 94 far 0 63 0 - 5.4-8.7 HG3 GLN 89 - HA ARG 94 far 0 63 0 - 5.5-10.1 HG2 GLN 81 - HA GLN 89 far 0 85 0 - 9.0-22.3 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 2 assignments used, quality = 0.00: HB3 PRO 86 + HA GLN 89 far 0 95 0 - 5.2-12.0 HB3 GLN 81 + HA GLN 89 far 0 93 0 - 8.0-22.3 Violated in 20 structures by 4.79 A. Peak 266 from c13no.peaks (1.61, 4.21, 57.52 ppm; 3.60 A): 0 out of 1 assignment used, quality = 0.00: HD2 LYS 76 + HA ARG 94 far 0 51 0 - 7.6-34.1 Violated in 20 structures by 21.71 A. Peak 270 from c13no.peaks (3.11, 3.81, 57.10 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.74: * HB3 PHE 70 + HA PHE 70 OK 74 74 100 100 3.0-3.0 3.0=100 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 2.3-2.7 3.0=100 HB3 CYS 53 - HA ASN 65 far 0 66 0 - 7.4-9.7 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 1 assignment used, quality = 0.00: HD3 ARG 52 + HA GLU 40 far 0 84 0 - 8.9-14.8 Violated in 20 structures by 8.02 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 - 7.9-10.2 Violated in 20 structures by 5.76 A. Peak 277 from c13no.peaks (2.06, 4.30, 56.81 ppm; 3.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 278 from c13no.peaks (1.97, 4.28, 56.82 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.43: * HB3 GLU 40 + HA GLU 40 OK 43 43 100 100 2.3-3.0 3.0=100 HB3 PRO 37 - HA GLU 40 far 0 59 0 - 7.4-9.9 HG2 PRO 43 - HA GLU 40 far 0 36 0 - 9.6-11.3 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 0 assignments used, quality = 0.00: Peak 280 from c13no.peaks (1.44, 4.28, 56.71 ppm; 4.24 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.62: QB ALA 39 + HA GLU 40 OK 62 63 100 99 3.9-4.2 1562/3.0=75, 5.0=62, ~2315=43, ~276=33...(9) Violated in 1 structures by 0.00 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 2.1-3.9 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 1 assignment used, quality = 0.91: * HB3 MET 98 + HA MET 98 OK 91 91 100 100 2.4-3.0 3.0=100 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 3 assignments used, quality = 0.90: * HG LEU 50 + HA LEU 50 OK 90 90 100 100 2.7-3.8 3.7=100 HB2 ARG 52 - HA LEU 50 far 2 68 3 - 4.7-5.7 HB3 LEU 79 - HA LEU 50 far 0 76 0 - 8.1-13.5 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 2 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 - 8.3-10.1 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 - 6.5-8.3 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 = 0.90: * QD2 LEU 50 + HA LEU 50 OK 90 91 100 99 2.0-3.1 2385=96, 2104/3.0=37, 437/428=22, ~2511=21...(7) Violated in 0 structures by 0.00 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; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.85: * HA ILE 61 + QD1 ILE 61 OK 85 85 100 100 3.9-4.1 4.2=97, 3.2/196=82, 3.0/462=50, 3.6/2163=43...(15) HA2 GLY 49 - QD1 ILE 61 far 0 87 0 - 8.5-11.1 Violated in 1 structures by 0.00 A. Peak 326 from c13no.peaks (1.99, 0.94, 14.09 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.4 3.2=100 HG3 PRO 46 - QD1 ILE 61 far 0 81 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 328 from c13no.peaks (1.33, 0.94, 14.07 ppm; 3.21 A): 1 out of 4 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 - 8.0-10.9 HG3 ARG 58 - QD1 ILE 61 far 0 59 0 - 9.7-11.6 HB3 ARG 58 - QD1 ILE 61 far 0 100 0 - 9.7-10.6 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 2 assignments used, quality = 1.00: * QG2 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.0-2.7 3.1=100 HB2 LEU 66 - QD1 ILE 61 far 0 96 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 330 from c13no.peaks (0.94, 0.94, 14.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 334 from c13no.peaks (2.55, 4.62, 54.84 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.94: * HB3 ASP 44 + HA ASP 44 OK 94 94 100 100 2.7-3.0 3.0=100 HG3 GLN 81 - HA GLU 85 far 0 60 0 - 4.4-11.0 HG2 GLU 91 - HA GLU 85 far 0 67 0 - 8.7-19.4 HB3 TYR 59 - HA ASP 44 far 0 77 0 - 9.1-10.0 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 1 assignment used, quality = 0.00: HG3 GLU 93 + HA GLU 85 far 0 63 0 - 9.6-21.8 Violated in 20 structures by 14.30 A. Peak 337 from c13no.peaks (2.02, 4.59, 54.62 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.74: HB2 GLU 85 + HA GLU 85 OK 74 74 100 100 2.3-3.0 3.0=100 HB3 GLU 91 - HA GLU 85 far 0 68 0 - 7.0-19.1 HB3 GLU 90 - HA GLU 85 far 0 74 0 - 8.2-14.8 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (4.03, 4.03, 54.85 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 345 from c13no.peaks (2.78, 4.72, 54.55 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 346 from c13no.peaks (2.68, 4.72, 54.56 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 347 from c13no.peaks (2.32, 4.59, 54.61 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.77: HG3 GLU 85 + HA GLU 85 OK 77 77 100 100 2.0-3.7 3.9=100 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 2.2-3.0 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 0 30 0 - 4.0-10.5 HG2 ARG 78 + HA ALA 96 far 0 58 0 - 7.0-40.4 QB ALA 55 + HA ALA 96 far 0 58 0 - 9.3-40.5 Violated in 20 structures by 5.47 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 1 assignment used, quality = 0.97: * QB ALA 57 + HA ALA 57 OK 97 97 100 100 2.1-2.1 2.1=100 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 2.6-2.9 3.7=100 HB3 ARG 58 - HA LEU 45 far 0 87 0 - 8.8-10.4 HB3 LEU 50 - HA LEU 45 far 0 100 0 - 9.9-12.1 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 2 assignments used, quality = 0.97: * HB3 LEU 45 + HA LEU 45 OK 97 97 100 100 3.0-3.0 3.0=100 HG2 ARG 52 - HA LEU 45 far 0 60 0 - 8.6-10.7 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 1.9-2.6 2665=91, 783/3.0=39, 2062/2065=37, 2055/3.8=34...(11) Violated in 0 structures by 0.00 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 3.0-3.0 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 2.2-2.9 3.0=100 HB2 ASP 42 - HA ASP 36 far 0 90 0 - 8.2-11.5 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 2.4-2.9 3.0=100 HB3 ASP 36 - HA ASP 42 far 0 96 0 - 7.1-10.7 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 2.8-3.0 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 3 assignments used, quality = 0.54: * HA PRO 43 + HD2 PRO 43 OK 54 54 100 100 4.1-4.1 3.6=100 HA ALA 39 - HD2 PRO 43 far 0 66 0 - 7.3-8.6 HA GLU 40 - HD2 PRO 43 far 0 77 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 398 from c13no.peaks (2.32, 3.86, 50.96 ppm; 3.99 A increased from 3.36 A): 2 out of 2 assignments used, quality = 0.92: HB2 PRO 37 + HD2 PRO 43 OK 85 86 100 100 2.3-4.4 763/2.3=95, 630/1.8=81, ~404=50, ~760=47...(7) HB2 PRO 43 + HD2 PRO 43 OK 43 43 100 100 3.9-3.9 3.0=100 Reference assignment not found: HB2 PRO 37 - HD3 PRO 37 Violated in 0 structures by 0.00 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; 2.82 A increased from 2.65 A): 1 out of 3 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 - 3.7-5.9 HB3 PRO 43 - HD2 PRO 43 far 0 68 0 - 3.9-4.0 Violated in 0 structures by 0.00 A. Peak 402 from c13no.peaks (1.96, 3.83, 50.95 ppm; 2.87 A): 1 out of 2 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 poor 18 60 38 81 2.4-5.0 ~763=31, ~653=28, ~630=28, ~404=24...(7) 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 2 assignments used, quality = 0.75: HA PRO 37 + HD3 PRO 43 OK 75 80 98 96 1.9-4.0 760/2.3=74, ~763=43, 2.3/653=38, ~398=25...(9) HA PHE 41 - HD3 PRO 43 far 0 48 0 - 5.5-6.3 Violated in 4 structures by 0.04 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; 3.62 A increased from 3.05 A): 1 out of 3 assignments used, quality = 0.73: * HA PRO 43 + HD3 PRO 43 OK 73 73 100 100 3.6-3.6 3.6=100 HA ALA 39 - HD3 PRO 43 far 0 87 0 - 6.8-8.4 HA GLU 40 - HD3 PRO 43 far 0 97 0 - 6.8-8.4 Violated in 0 structures by 0.00 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 - 9.8-10.2 Violated in 20 structures by 7.62 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 3 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 far 2 90 3 - 3.0-3.9 HG2 PRO 37 - HD3 PRO 43 far 2 89 3 - 3.1-5.5 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 - 6.5-9.7 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 2 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 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 0 32 0 - 4.1-6.0 HD2 PRO 43 - HA2 GLY 48 far 0 48 0 - 5.4-6.8 HA THR 68 - HA2 GLY 99 far 0 60 0 - 8.7-51.0 HA SER 63 - HA2 GLY 48 far 0 62 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (3.57, 3.57, 45.67 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 99 + HA2 GLY 99 OK 73 73 - 100 HA2 GLY 48 + HA2 GLY 48 OK 64 64 - 100 Peak 441 from c13no.peaks (3.82, 3.81, 45.60 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: * HA3 GLY 99 + HA3 GLY 99 OK 56 56 - 100 HA3 GLY 48 + HA3 GLY 48 OK 46 46 - 100 Peak 442 from c13no.peaks (3.24, 3.23, 45.02 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 443 from c13no.peaks (3.82, 3.84, 45.02 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 446 from c13no.peaks (1.60, 3.02, 44.03 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.86: * HB2 ARG 52 + HD3 ARG 52 OK 86 86 100 100 2.1-3.1 3.6=100 HG LEU 50 - HD3 ARG 52 far 0 67 0 - 6.8-11.4 HB3 LEU 79 - HD3 ARG 52 far 0 88 0 - 8.6-16.5 HB2 PRO 46 - HD3 ARG 52 far 0 56 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (1.27, 3.02, 44.03 ppm; 3.75 A): 1 out of 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 - 6.2-9.3 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 2.5-3.8 3.7=98, 1600/2.8=39, 3.8/647=33, ~1601=23...(7) HB3 GLN 89 - HD3 ARG 94 far 0 48 0 - 5.4-13.6 Violated in 3 structures by 0.01 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): 1 out of 3 assignments used, quality = 0.76: * HG3 ARG 71 + HD3 ARG 71 OK 76 83 100 92 2.2-2.4 2.8=86, 1886/1888=18, 3.0/452=16, 1603/647=14...(6) HB3 ARG 94 - HD3 ARG 94 poor 17 63 45 61 2.1-4.1 3.9=32, 684/3.0=28, 170/6.3=8, 57/6.3=7 HB3 ARG 71 - HD3 ARG 71 far 9 73 13 - 2.7-4.0 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 8 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 HE3 LYS 76 - HD3 ARG 94 far 0 53 0 - 4.3-34.0 HB2 TYR 59 - HD3 ARG 58 far 0 98 0 - 5.5-6.8 HB2 CYS 53 - HD3 ARG 58 far 0 64 0 - 5.9-8.9 HD2 ARG 52 - HD3 ARG 58 far 0 89 0 - 7.8-11.0 HB3 HIS 69 - HD3 ARG 58 far 0 98 0 - 8.6-11.2 HB2 HIS 75 - HD3 ARG 94 far 0 52 0 - 8.9-39.2 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 5 assignments used, quality = 0.99: HB3 ARG 58 + HD3 ARG 58 OK 88 88 100 100 2.6-3.8 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 - 9.5-11.7 HG LEU 79 - HD3 ARG 94 far 0 49 0 - 9.6-35.4 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (2.95, 2.95, 43.92 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: * HD2 ARG 58 + HD2 ARG 58 OK 81 81 - 100 HD2 ARG 52 + HD2 ARG 52 OK 76 76 - 100 HD2 ARG 94 + HD2 ARG 94 OK 41 41 - 100 Peak 463 from c13no.peaks (1.35, 2.95, 43.78 ppm; 3.49 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 58 + HD2 ARG 58 OK 92 92 100 100 2.4-3.0 3.0=100 HB3 ARG 58 + HD2 ARG 58 OK 88 89 100 99 2.8-2.9 3.5=96, 3.0/1395=36, 4.0/2382=24, 4.4/2151=23 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 - 5.9-8.9 HG3 ARG 58 - HD2 ARG 52 far 0 74 0 - 8.0-11.1 HG LEU 79 - HD2 ARG 52 far 0 78 0 - 9.3-16.5 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 2 assignments used, quality = 0.00: HA ASN 65 + HD3 ARG 71 far 0 72 0 - 8.0-10.0 HA ASN 65 + HD3 ARG 94 far 0 80 0 - 9.9-46.3 Violated in 20 structures by 3.69 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 2 75 3 - 2.3-35.3 HD3 LYS 73 + HD3 ARG 71 far 0 80 0 - 6.8-11.4 Violated in 20 structures by 6.71 A. Peak 477 from c13no.peaks (1.66, 3.22, 43.63 ppm; 2.40 A): 0 out of 5 assignments used, quality = 0.00: HG3 LYS 73 + HD3 ARG 94 far 0 71 0 - 4.3-36.3 HG3 LYS 73 + HD3 ARG 71 far 0 78 0 - 5.5-9.7 HG3 LYS 76 + HD3 ARG 94 far 0 50 0 - 5.9-36.0 HG3 LYS 76 + HD3 ARG 71 far 0 57 0 - 6.6-12.4 HG2 LYS 67 + HD3 ARG 71 far 0 52 0 - 7.2-10.6 Violated in 20 structures by 4.80 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 6 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 99 100 100 100 2.5-2.6 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 - 7.5-9.3 HG13 ILE 61 - HB2 LEU 50 far 0 34 0 - 9.1-12.3 HG LEU 45 - HB2 LEU 50 far 0 45 0 - 9.5-11.7 HB3 ARG 58 - HB3 LEU 45 far 0 73 0 - 9.8-11.0 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 2.3-2.5 3.1=100 HB2 ARG 58 - HB3 LEU 66 far 0 71 0 - 8.0-10.3 QD1 LEU 54 - HB3 LEU 66 far 0 95 0 - 8.1-11.1 HB2 ARG 58 - HB3 LEU 54 far 0 77 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (0.88, 1.86, 41.90 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.98: * QD2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 2.3-3.2 3.1=100 QD2 LEU 54 - HB3 LEU 66 far 0 91 0 - 8.2-9.8 QD2 LEU 82 - HB3 LEU 54 far 0 78 0 - 9.6-14.0 HB2 LEU 45 - HB3 LEU 66 far 0 92 0 - 9.6-12.9 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 1 assignment used, quality = 0.95: * HG LEU 54 + HB2 LEU 54 OK 95 95 100 100 2.4-3.0 2.9=100 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 2.1-2.4 3.1=100 HB2 ARG 58 - HB2 LEU 54 far 0 75 0 - 8.7-9.1 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 2 assignments used, quality = 0.99: * HA LEU 79 + HB3 LEU 79 OK 99 99 100 100 2.7-3.0 3.0=100 HA THR 64 - HB3 LEU 79 far 0 97 0 - 9.9-14.1 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 2.1-2.4 3.1=100 QD2 LEU 66 - HB3 LEU 79 far 0 85 0 - 5.3-8.8 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 3.0-3.2 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 1 assignment used, quality = 0.98: * HA LEU 79 + HB2 LEU 79 OK 98 98 100 100 2.2-2.3 3.0=100 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 2.2-2.7 3.1=100 QD2 LEU 66 - HB2 LEU 79 far 0 89 0 - 5.1-8.9 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 - 9.1-10.5 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 2 assignments used, quality = 0.89: * HA ASP 74 + HB3 ASP 74 OK 89 89 100 100 2.3-2.9 3.0=100 HA ARG 71 - HB3 ASP 74 far 0 53 0 - 8.6-11.1 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 2 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 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 552 from c13no.peaks (2.89, 2.89, 39.20 ppm; diagonal): 3 out of 3 assignments used, quality = 0.98: * HB3 TYR 101 + HB3 TYR 101 OK 80 80 - 100 HB2 ASN 38 + HB2 ASN 38 OK 79 79 - 100 HB3 ASN 65 + HB3 ASN 65 OK 44 44 - 100 Peak 553 from c13no.peaks (2.77, 2.89, 39.17 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.70: * HB3 ASN 38 + HB2 ASN 38 OK 70 70 100 100 1.8-1.8 1.8=100 HB2 ASP 74 - HB3 TYR 101 far 0 68 0 - 4.5-51.0 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 2.3-2.7 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 2.3-2.4 3.0=100 HA2 GLY 49 - HB ILE 61 far 0 64 0 - 7.9-11.0 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 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (0.94, 1.99, 39.19 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.88: * QD1 ILE 61 + HB ILE 61 OK 88 88 100 100 2.1-2.4 3.2=100 QD1 LEU 50 - HB ILE 61 far 0 88 0 - 6.0-7.9 HG LEU 66 - HB ILE 61 far 0 88 0 - 8.7-10.9 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 82 94 100 87 2.7-3.1 1979/2.4=38, 2189=36, 1985/4.1=25, ~575=18...(10) HA THR 68 - HB3 PHE 70 far 0 97 0 - 5.3-5.8 HA SER 63 - HB3 PHE 70 far 0 98 0 - 7.3-8.4 HB3 SER 63 - HB3 PHE 70 far 0 81 0 - 7.8-9.5 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 2 assignments used, quality = 0.00: HA LEU 82 + HG3 GLU 85 far 0 91 0 - 4.5-10.4 HA ALA 96 + HG2 GLU 93 far 0 65 0 - 5.8-12.0 Violated in 20 structures by 3.51 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; 2.55 A increased from 2.40 A): 2 out of 6 assignments used, quality = 0.84: * HB3 GLU 93 + HG2 GLU 93 OK 75 94 100 80 2.4-3.0 3.0=62, 3.0/234=27, 295/5.0=13, 173/5.2=11 HB2 GLU 85 + HG3 GLU 85 OK 37 56 100 67 2.2-3.0 3.0=61, 4.0/903=16 HB3 GLU 91 - HG2 GLU 93 far 0 87 0 - 3.4-10.8 HB3 GLU 91 - HG3 GLU 85 far 0 70 0 - 3.5-20.5 HB3 GLU 90 - HG3 GLU 85 far 0 51 0 - 6.6-15.9 HB3 GLU 90 - HG2 GLU 93 far 0 66 0 - 6.8-12.7 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (1.98, 2.30, 36.44 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: 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 1 60 3 - 4.5-13.3 HA PRO 86 + HG2 GLU 93 far 0 43 0 - 7.7-18.6 Violated in 20 structures by 4.23 A. Peak 573 from c13no.peaks (4.21, 2.30, 36.47 ppm; 3.54 A): 2 out of 9 assignments used, quality = 0.54: HA ARG 94 + HG2 GLU 93 OK 41 98 60 70 3.2-6.4 5.4/234=26, ~173=20, 3.0/180=20, 683/3.0=20...(7) HA ALA 92 + HG2 GLU 93 OK 22 95 40 57 3.6-7.3 5.3/234=26, 5.8/570=15, 3.6/1841=15, 7.4=11 HA VAL 84 - HG3 GLU 85 poor 17 48 35 - 3.3-6.1 HA ALA 95 - HG2 GLU 93 far 2 84 3 - 3.6-8.4 HA GLN 89 - HG2 GLU 93 far 2 78 3 - 3.8-10.9 HA GLN 89 - HG3 GLU 85 far 0 63 0 - 5.2-15.8 HA ALA 92 - HG3 GLU 85 far 0 81 0 - 6.9-22.1 HA ALA 95 - HG3 GLU 85 far 0 69 0 - 9.6-27.8 HA VAL 84 - HG2 GLU 93 far 0 60 0 - 9.8-25.5 Violated in 18 structures by 0.03 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 2.1-3.1 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, 2.9/512=55, 2214/1.8=54, 2217/3.4=48...(9) HA ARG 78 - HG3 GLN 81 lone 8 62 80 16 2.6-5.0 2427/2210=8, 2589/3.0=6, 2214/1.8=2 HA LYS 80 - HG3 GLN 81 far 0 72 0 - 5.7-7.2 HA GLU 91 - HG3 GLN 81 far 0 94 0 - 9.3-25.1 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 3 assignments used, quality = 0.91: * HG2 GLN 81 + HG3 GLN 81 OK 91 91 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HG3 GLN 81 far 0 92 0 - 8.9-22.8 HG3 GLN 89 - HG3 GLN 81 far 0 92 0 - 9.4-23.5 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 2.2-3.0 3.0=100 HB3 PRO 86 - HG3 GLN 81 far 1 54 3 - 3.2-15.1 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 2 86 3 - 3.2-15.1 Violated in 19 structures by 5.98 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 6 assignments used, quality = 0.95: * HG3 GLN 81 + HG2 GLN 81 OK 95 95 100 100 1.8-1.8 1.8=100 HG2 GLU 91 - HG3 GLN 89 far 0 97 0 - 4.4-10.0 HG2 GLU 91 - HG2 GLN 89 far 0 97 0 - 4.9-8.8 HG2 GLU 91 - HG2 GLN 81 far 0 95 0 - 8.7-27.4 HG3 GLN 81 - HG2 GLN 89 far 0 97 0 - 8.9-22.8 HG3 GLN 81 - HG3 GLN 89 far 0 97 0 - 9.4-23.5 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 102 far 0 67 0 - 9.9-23.2 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 1 assignment used, quality = 0.97: * HG3 MET 98 + HB3 MET 98 OK 97 97 100 100 2.6-3.0 3.0=100 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 5 assignments used, quality = 0.00: HG3 GLN 81 + HB VAL 84 far 1 48 3 - 4.9-10.2 HG2 GLU 91 + HB VAL 84 far 0 46 0 - 8.4-21.0 HG3 GLN 81 + HB3 MET 98 far 0 85 0 - 8.7-35.5 HB2 HIS 69 + HB3 MET 98 far 0 83 0 - 9.0-54.5 HG2 GLU 91 + HB3 MET 98 far 0 81 0 - 9.9-24.3 Violated in 19 structures by 3.28 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 5 assignments used, quality = 0.73: * HA VAL 84 + HB VAL 84 OK 73 73 100 100 2.2-3.0 3.0=100 HA ALA 95 - HB3 MET 98 far 0 88 0 - 5.3-12.0 HA GLN 89 - HB VAL 84 far 0 67 0 - 6.2-15.2 HA ARG 94 - HB3 MET 98 far 0 63 0 - 8.7-14.2 HA HIS 69 - HB3 MET 98 far 0 97 0 - 9.0-53.2 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 2.3-2.3 2.3=100 HA GLU 40 - HB2 PRO 43 far 0 95 0 - 9.4-10.8 HA ALA 39 - HB2 PRO 43 far 0 85 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 628 from c13no.peaks (3.86, 2.32, 32.41 ppm; 3.88 A increased from 3.27 A): 4 out of 6 assignments used, quality = 0.96: * HD3 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.0-3.9 3.0=100 HD2 PRO 37 + HB2 PRO 37 OK 62 62 100 100 3.9-4.0 3.0=100 HD2 PRO 43 + HB2 PRO 37 OK 48 48 100 100 2.3-4.4 2.3/763=93, 1.8/630=77, 398=61, ~404=47...(7) HD2 PRO 43 + HB2 PRO 43 OK 43 43 100 100 3.9-3.9 3.0=100 HD3 PRO 37 - HB2 PRO 43 far 0 56 0 - 5.6-7.4 HD2 PRO 37 - HB2 PRO 43 far 0 56 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 630 from c13no.peaks (3.66, 2.31, 32.37 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.60: HD3 PRO 43 + HB2 PRO 37 OK 60 61 100 99 1.9-3.6 2.3/763=91, 1.8/398=45, ~760=41, 404/2.3=32...(8) HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 9.7-12.0 Violated in 0 structures by 0.00 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 6 assignments used, quality = 0.99: * 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 73 79 100 93 2.0-2.5 763=81, 760/2.3=32, 2.3/630=24, 2.3/398=14...(6) 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 2.3-2.3 2.3=100 HB3 PRO 43 - HB2 PRO 37 far 0 81 0 - 3.8-5.0 HG2 PRO 37 - HB2 PRO 43 far 0 50 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 633 from c13no.peaks (1.92, 2.32, 32.37 ppm; 2.70 A increased from 2.40 A): 2 out of 6 assignments used, quality = 0.79: * HG3 PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-2.7 2.3=100 HG2 PRO 43 + HB2 PRO 43 OK 27 27 100 100 2.3-3.0 2.3=100 HG2 PRO 43 - HB2 PRO 37 poor 18 38 48 - 2.9-4.2 HG3 PRO 37 - HB2 PRO 43 far 0 53 0 - 5.2-6.8 HB2 GLU 40 - HB2 PRO 37 far 0 53 0 - 6.8-10.7 HB2 GLU 40 - HB2 PRO 43 far 0 38 0 - 8.4-11.4 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 6 assignments used, quality = 0.00: HA LEU 79 + HB2 LYS 80 far 0 57 0 - 5.5-6.0 HB2 SER 100 + HB2 LYS 73 far 0 72 0 - 5.5-45.4 HA LEU 79 + HB3 LYS 80 far 0 57 0 - 5.6-6.6 HB3 SER 88 + HB3 LYS 80 far 0 52 0 - 7.9-16.5 HB3 SER 88 + HB2 LYS 80 far 0 52 0 - 8.8-17.7 HA THR 64 + HB2 LYS 73 far 0 80 0 - 9.0-16.0 Violated in 20 structures by 1.41 A. Peak 637 from c13no.peaks (2.04, 1.94, 32.35 ppm; 2.40 A): 0 out of 19 assignments used, quality = 0.00: HB2 GLU 85 + HB3 LYS 80 far 0 54 0 - 3.2-12.1 HB3 GLU 91 + HB2 LYS 73 far 0 74 0 - 4.3-28.4 HB2 GLU 85 + HB2 LYS 80 far 0 54 0 - 4.7-13.4 HB3 GLU 91 + HB3 LYS 73 far 0 43 0 - 4.7-27.8 HB3 GLU 93 + HB3 LYS 80 far 0 57 0 - 4.8-27.5 HG3 ARG 78 + HB2 LYS 80 far 0 62 0 - 5.8-8.0 HB3 GLU 93 + HB2 LYS 80 far 0 57 0 - 5.9-27.2 HG3 ARG 78 + HB3 LYS 80 far 0 62 0 - 6.7-8.8 HB3 GLU 90 + HB2 LYS 73 far 0 59 0 - 6.9-23.9 HB3 GLU 93 + HB3 LYS 73 far 0 37 0 - 7.4-30.6 HB3 GLU 90 + HB3 LYS 73 far 0 33 0 - 7.7-23.1 HB3 GLU 90 + HB3 LYS 80 far 0 50 0 - 7.8-18.9 HG3 ARG 78 + HB2 LYS 73 far 0 71 0 - 8.0-8.9 HG3 ARG 78 + HB3 LYS 73 far 0 41 0 - 8.2-8.7 HB3 GLU 90 + HB2 LYS 80 far 0 50 0 - 8.4-20.4 HB3 GLU 93 + HB2 LYS 73 far 0 66 0 - 8.9-31.7 HB3 GLU 91 + HB3 LYS 80 far 0 64 0 - 9.4-23.5 HB2 GLU 85 + HB3 LYS 73 far 0 35 0 - 9.4-20.1 HB2 GLU 85 + HB2 LYS 73 far 0 63 0 - 9.5-20.1 Violated in 20 structures by 3.04 A. Peak 638 from c13no.peaks (4.43, 1.93, 32.36 ppm; 3.01 A): 0 out of 17 assignments used, quality = 0.00: HA SER 72 + HB2 LYS 73 far 0 35 0 - 4.7-5.7 HA SER 72 + HB3 LYS 73 far 0 37 0 - 4.7-5.7 HB3 SER 100 + HB2 LYS 73 far 0 67 0 - 5.0-46.9 HA PRO 86 + HB3 LYS 80 far 0 52 0 - 5.2-11.3 HA PRO 86 + HB2 LYS 80 far 0 52 0 - 6.1-12.6 HB3 SER 100 + HB3 LYS 73 far 0 71 0 - 6.5-46.5 HA SER 83 + HB3 LYS 80 far 0 56 0 - 6.5-7.9 HA SER 72 + HB3 LYS 76 far 0 30 0 - 6.8-8.6 HA SER 83 + HB2 LYS 80 far 0 56 0 - 6.9-8.2 HA ARG 71 + HB3 LYS 76 far 0 57 0 - 7.0-9.3 HA ARG 71 + HB2 LYS 73 far 0 65 0 - 7.3-8.2 HA ARG 71 + HB3 LYS 73 far 0 69 0 - 7.3-8.3 HA PRO 86 + HB3 LYS 77 far 0 20 0 - 7.8-15.7 HA SER 72 + HB3 LYS 77 far 0 20 0 - 7.9-8.9 HA PRO 86 + HB3 LYS 76 far 0 30 0 - 9.2-17.3 HA SER 83 + HB3 LYS 76 far 0 33 0 - 9.8-12.2 HA PRO 86 + HB2 LYS 73 far 0 35 0 - 9.9-16.6 Violated in 20 structures by 1.24 A. Peak 639 from c13no.peaks (4.03, 1.91, 32.51 ppm; 3.18 A increased from 2.99 A): 4 out of 9 assignments used, quality = 1.00: * HA LYS 73 + HB3 LYS 73 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 77 + HB2 LYS 80 OK 39 79 90 54 2.2-3.9 2417/4.0=25, 2266=25, 2266/1.8=13, 2691/3.8=6 HA LYS 77 + HB3 LYS 80 OK 28 79 68 53 2.2-4.6 2417/4.0=25, 2266=19, 2266/1.8=17, 2691/3.8=6 HA LYS 73 + HB3 LYS 76 OK 21 93 33 70 3.1-5.2 1537/3.7=30, 2682/3.8=25, 1440=17, 2282/3.0=10...(8) HA LYS 77 - HB3 LYS 76 far 0 93 0 - 3.9-5.7 HA LYS 77 - HB3 LYS 73 far 0 100 0 - 5.3-7.1 HA LYS 73 - HB2 LYS 80 far 0 79 0 - 6.8-8.5 HA LYS 73 - HB3 LYS 80 far 0 79 0 - 7.1-10.1 HA3 GLY 97 - HB3 LYS 73 far 0 80 0 - 9.6-36.0 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 2.2-3.0 3.0=100 HA LYS 76 - HB2 LYS 80 far 0 45 0 - 4.3-5.5 HA LYS 76 - HB3 LYS 80 far 0 45 0 - 4.8-7.2 HA LYS 76 - HB3 LYS 67 far 0 63 0 - 6.3-9.5 HA LYS 76 - HB3 LYS 73 far 0 46 0 - 6.9-8.4 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 30 assignments used, quality = 1.00: HE3 LYS 80 + HB2 LYS 80 OK 92 93 100 98 2.6-4.8 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(15) * HE3 LYS 80 + HB3 LYS 80 OK 78 93 85 99 2.5-5.4 4.9=66, 216/3.0=43, 730/3.8=37, ~729=32...(16) HE3 LYS 76 + HB3 LYS 76 OK 65 66 100 98 1.7-4.4 4.8=70, 2261/4.5=34, ~2683=28, ~1447=28...(14) HE3 LYS 67 + HB3 LYS 67 OK 37 46 88 93 2.1-5.1 4.9=67, ~714=30, ~1234=29, 1229/3.0=25...(10) HE3 LYS 76 + HB3 LYS 73 OK 21 72 83 36 3.1-5.4 ~2682=29, ~2282=9 HE3 LYS 67 - HB3 LYS 76 far 9 87 10 - 2.8-9.8 HB2 HIS 75 - HB3 LYS 76 far 7 69 10 - 4.6-5.8 HG SER 63 - HB3 LYS 67 poor 6 34 68 26 3.0-6.5 824/2.9=11, 7.1/1880=7, 8.4/1512=5, ~826=4 HE3 LYS 76 - HB2 LYS 80 far 3 68 5 - 4.7-6.5 HE3 LYS 67 - HB2 LYS 80 far 2 88 3 - 4.8-13.2 HD2 ARG 94 - HB3 LYS 73 far 2 72 3 - 3.5-34.0 HE3 LYS 76 - HB3 LYS 67 far 1 33 3 - 4.6-10.1 HE3 LYS 80 - HB3 LYS 76 lone 0 91 43 1 3.2-7.9 HE3 LYS 76 - HB3 LYS 80 far 0 68 0 - 4.9-8.0 HE3 LYS 80 - HB3 LYS 73 far 0 96 0 - 5.3-12.3 HG SER 63 - HB3 LYS 76 far 0 69 0 - 5.7-11.9 HB2 HIS 75 - HB3 LYS 73 far 0 74 0 - 6.3-6.9 HE3 LYS 80 - HB3 LYS 67 far 0 49 0 - 6.3-13.3 HE3 LYS 67 - HB3 LYS 80 far 0 88 0 - 6.4-13.8 HG SER 63 - HB2 LYS 80 far 0 70 0 - 6.8-13.1 HD2 ARG 94 - HB3 LYS 76 far 0 66 0 - 7.3-33.8 HB2 HIS 75 - HB3 LYS 67 far 0 34 0 - 7.3-9.1 HG SER 63 - HB3 LYS 80 far 0 70 0 - 7.4-13.9 HE3 LYS 67 - HB3 LYS 73 far 0 92 0 - 8.0-12.9 HB2 HIS 75 - HB2 LYS 80 far 0 70 0 - 8.3-9.5 HB2 HIS 75 - HB3 LYS 80 far 0 70 0 - 8.6-11.3 HD2 ARG 94 - HB2 LYS 80 far 0 68 0 - 8.9-31.8 HG SER 63 - HB3 LYS 73 far 0 74 0 - 9.0-16.6 HD2 ARG 94 - HB3 LYS 80 far 0 68 0 - 9.2-30.3 HD2 ARG 52 - HB3 LYS 76 far 0 66 0 - 9.2-18.7 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 12 assignments used, quality = 0.00: HG3 GLU 85 + HB3 LYS 80 far 9 86 10 - 2.2-12.9 HG3 GLU 85 + HB2 LYS 80 far 2 86 3 - 3.0-14.1 HG3 GLU 85 + HB3 LYS 76 far 0 54 0 - 5.0-18.9 HG2 GLU 93 + HB3 LYS 80 far 0 92 0 - 5.7-26.6 HG2 GLU 93 + HB3 LYS 73 far 0 69 0 - 6.1-31.2 HG2 GLU 93 + HB3 LYS 76 far 0 60 0 - 6.3-29.9 HG2 GLU 93 + HB2 LYS 80 far 0 92 0 - 7.1-27.3 HG2 GLU 93 + HB2 LYS 73 far 0 62 0 - 7.6-31.9 HG3 GLU 85 + HB3 LYS 77 far 0 40 0 - 8.1-16.5 HG3 GLU 85 + HB3 LYS 73 far 0 63 0 - 8.5-20.4 HG3 GLU 85 + HB2 LYS 73 far 0 56 0 - 8.7-20.9 HG2 GLU 93 + HB3 LYS 77 far 0 45 0 - 10.0-30.6 Violated in 19 structures by 4.70 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; 2.89 A increased from 2.72 A): 3 out of 27 assignments used, quality = 0.97: * HG3 LYS 76 + HB3 LYS 76 OK 91 92 100 99 2.5-3.0 3.0=94, 169/3.0=31, 1922/607=23, ~170=19...(16) HG3 LYS 73 + HB3 LYS 73 OK 58 59 100 99 2.8-2.9 2.9=98, 3.0/1436=25, 2282/3.0=15, 310/4.2=13...(7) HD3 LYS 67 + HB3 LYS 67 OK 27 45 70 87 2.7-3.8 3.5=56, 1234/3.0=25, 1980/3.9=14, ~830=12...(11) HD3 LYS 80 - HB2 LYS 80 poor 19 26 73 - 2.3-4.2 HD3 LYS 80 - HB3 LYS 76 poor 16 57 28 - 2.0-7.3 HD3 LYS 76 - HB3 LYS 76 far 16 89 18 - 2.9-3.7 HD3 LYS 80 - HB3 LYS 80 far 5 26 18 - 2.2-3.9 HD3 LYS 67 - HB3 LYS 76 far 2 79 3 - 3.1-7.1 HD3 LYS 76 - HB3 LYS 67 far 1 53 3 - 2.4-7.8 HG3 LYS 76 - HB3 LYS 73 far 0 68 0 - 3.5-7.1 HD3 LYS 76 - HB3 LYS 73 far 0 65 0 - 4.3-6.2 HG3 LYS 76 - HB2 LYS 80 far 0 47 0 - 4.4-7.4 HG3 LYS 76 - HB3 LYS 67 far 0 56 0 - 4.8-9.1 HG3 LYS 76 - HB3 LYS 80 far 0 47 0 - 5.1-9.1 HD3 LYS 67 - HB3 LYS 73 far 0 56 0 - 5.5-10.4 HG3 LYS 73 - HB3 LYS 76 far 0 82 0 - 5.7-7.7 HD3 LYS 80 - HB3 LYS 73 far 0 39 0 - 5.9-11.8 HG3 LYS 73 - HB3 LYS 67 far 0 48 0 - 6.1-11.3 HD3 LYS 76 - HB2 LYS 80 far 0 45 0 - 6.4-8.7 HD3 LYS 67 - HB2 LYS 80 far 0 38 0 - 6.6-11.1 HD3 LYS 80 - HB3 LYS 67 far 0 31 0 - 7.3-13.8 HD3 LYS 76 - HB3 LYS 80 far 0 45 0 - 7.4-10.1 HG2 ARG 71 - HB3 LYS 67 far 0 52 0 - 8.1-9.7 HD3 LYS 67 - HB3 LYS 80 far 0 38 0 - 8.2-12.0 HG2 ARG 71 - HB3 LYS 73 far 0 64 0 - 8.9-11.7 HG3 LYS 73 - HB2 LYS 80 far 0 40 0 - 9.1-10.9 HG3 LYS 73 - HB3 LYS 80 far 0 40 0 - 9.3-12.4 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 34 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 85 85 100 99 2.4-2.8 2.9=99, ~729=11, ~218=11, 4.6/540=11...(10) HG3 LYS 80 + HB2 LYS 80 OK 85 85 100 99 2.3-3.0 2.9=99, ~729=11, ~218=11, 4.6/540=11...(9) HG2 LYS 76 + HB3 LYS 76 OK 77 78 100 99 2.4-3.0 3.0=94, 827/3.0=27, 612/3.7=25, ~169=18...(15) 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 66 92 85 85 2.0-3.8 3.8=44, 543/4.0=20, ~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=28, ~1235=18, 1928/3.9=16...(13) HD2 LYS 80 + HB3 LYS 80 OK 33 92 43 85 2.1-3.8 3.8=44, 543/4.0=20, ~729=18, ~2686=18...(12) HD2 LYS 80 - HB3 LYS 76 far 9 85 10 - 2.5-6.3 HG3 LYS 80 - HB3 LYS 76 far 8 78 10 - 3.3-7.7 HG2 LYS 80 - HB3 LYS 76 far 5 68 8 - 3.4-6.5 HG2 LYS 76 - HB3 LYS 67 far 1 47 3 - 3.1-7.4 HG3 LYS 67 - HB3 LYS 76 far 0 78 0 - 3.5-8.4 HG2 LYS 76 - HB3 LYS 73 far 0 79 0 - 4.5-7.6 HD2 LYS 80 - HB3 LYS 73 far 0 86 0 - 5.2-11.5 HG2 LYS 76 - HB2 LYS 80 far 0 85 0 - 5.8-7.6 QB ALA 92 - HB3 LYS 67 far 0 28 0 - 5.9-30.3 QB ALA 96 - HB3 LYS 73 far 0 79 0 - 6.4-32.0 HG2 LYS 80 - HB3 LYS 73 far 0 69 0 - 6.5-11.2 QB ALA 92 - HB3 LYS 73 far 0 50 0 - 6.6-24.4 HG2 LYS 76 - HB3 LYS 80 far 0 85 0 - 6.7-9.2 HG3 LYS 67 - HB3 LYS 73 far 0 79 0 - 7.1-12.4 HG3 LYS 80 - HB3 LYS 73 far 0 79 0 - 7.1-11.9 HG3 LYS 67 - HB2 LYS 80 far 0 85 0 - 7.3-12.6 HG3 LYS 80 - HB3 LYS 67 far 0 47 0 - 7.5-13.8 HG2 LYS 80 - HB3 LYS 67 far 0 40 0 - 7.8-13.9 QB ALA 92 - HB3 LYS 76 far 0 50 0 - 7.8-26.6 HD2 LYS 80 - HB3 LYS 67 far 0 53 0 - 7.9-12.6 QB ALA 96 - HB3 LYS 67 far 0 47 0 - 7.9-36.0 HG3 LYS 67 - HB3 LYS 80 far 0 85 0 - 8.9-13.3 HG12 ILE 61 - HB3 LYS 67 far 0 58 0 - 8.9-9.9 QB ALA 96 - HB3 LYS 76 far 0 78 0 - 8.9-32.0 QB ALA 92 - HB3 LYS 80 far 0 55 0 - 9.0-22.6 QB ALA 92 - HB2 LYS 80 far 0 55 0 - 9.6-24.0 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 - 8.7-10.7 Violated in 20 structures by 6.39 A. Peak 653 from c13no.peaks (3.67, 2.31, 32.31 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.74: HD3 PRO 43 + HB2 PRO 37 OK 74 75 100 98 1.9-3.6 2.3/763=89, 1.8/398=43, 404/2.3=40, ~760=40...(8) HA3 GLY 49 - HB2 PRO 37 far 0 65 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 654 from c13no.peaks (1.81, 2.23, 32.16 ppm; 3.14 A increased from 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 - 6.2-15.2 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (4.12, 1.94, 32.26 ppm; 3.75 A): 2 out of 12 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 14 35 73 56 3.9-4.5 6.0=24, ~511=18, 2.9/511=16, ~509=10 HA GLN 81 - HB2 LYS 80 far 3 35 8 - 4.2-5.5 HA ARG 78 - HB2 LYS 80 far 0 59 0 - 4.8-6.8 HA ARG 78 - HB3 LYS 80 far 0 59 0 - 5.3-6.8 HA GLU 91 - HB2 LYS 73 far 0 46 0 - 6.5-27.9 HA HIS 75 - HB2 LYS 73 far 0 58 0 - 7.4-7.9 HA HIS 75 - HB2 LYS 80 far 0 54 0 - 7.9-8.9 HA HIS 75 - HB3 LYS 80 far 0 54 0 - 8.1-10.5 HA ARG 78 - HB2 LYS 73 far 0 64 0 - 9.6-10.3 HA LYS 80 - HB2 LYS 73 far 0 62 0 - 9.7-11.9 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 22 assignments used, quality = 0.59: * HA LYS 67 + HB3 LYS 67 OK 59 59 100 100 2.5-3.0 3.0=100 HA SER 63 - HB3 LYS 67 far 0 39 0 - 4.2-5.6 HB3 SER 63 - HB3 LYS 67 far 0 65 0 - 4.2-6.1 HA THR 68 - HB3 LYS 67 far 0 35 0 - 4.2-5.6 HA LYS 67 - HB3 LYS 76 far 0 61 0 - 4.3-8.5 HB3 SER 63 - HB3 LYS 76 far 0 67 0 - 5.6-11.7 HA SER 63 - HB3 LYS 76 far 0 40 0 - 6.4-12.5 HB3 SER 63 - HB2 LYS 80 far 0 99 0 - 7.2-13.6 HA PHE 70 - HB3 LYS 76 far 0 49 0 - 7.4-10.2 HA LYS 67 - HB3 LYS 73 far 0 53 0 - 7.5-11.5 HA LYS 67 - HB2 LYS 73 far 0 29 0 - 7.6-11.5 HB3 SER 63 - HB3 LYS 80 far 0 99 0 - 7.7-14.6 HA PHE 70 - HB3 LYS 67 far 0 47 0 - 8.0-8.3 HA SER 63 - HB2 LYS 80 far 0 68 0 - 8.1-14.8 HA LYS 67 - HB2 LYS 80 far 0 94 0 - 8.7-11.8 HA THR 68 - HB3 LYS 76 far 0 37 0 - 8.9-10.6 HA PHE 70 - HB2 LYS 73 far 0 22 0 - 9.4-11.1 HA SER 63 - HB3 LYS 80 far 0 68 0 - 9.5-16.0 HA PHE 70 - HB3 LYS 73 far 0 41 0 - 9.5-11.1 HA LYS 67 - HB3 LYS 77 far 0 71 0 - 9.8-12.1 HA THR 68 - HB3 LYS 73 far 0 31 0 - 9.9-11.6 HB3 SER 63 - HB2 LYS 73 far 0 32 0 - 10.0-16.5 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 1 assignment used, quality = 0.58: * HD3 ARG 71 + HB2 ARG 71 OK 58 58 100 100 2.5-3.8 3.7=100 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 1 assignment used, quality = 0.75: * HA CYS 56 + HB3 CYS 56 OK 75 75 100 100 2.5-2.7 3.0=100 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 2 assignments used, quality = 0.92: * HA HIS 75 + HB2 HIS 75 OK 92 92 100 100 3.0-3.0 3.0=100 HA ARG 78 - HB2 HIS 75 far 0 78 0 - 8.2-8.8 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 1 assignment used, quality = 0.55: * HA CYS 56 + HB2 CYS 56 OK 55 55 100 100 2.9-3.0 3.0=100 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 0 assignments used, quality = 0.00: Peak 679 from c13no.peaks (4.28, 2.01, 30.73 ppm; 3.57 A): 1 out of 3 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 - 5.3-6.5 HA PRO 43 - HB3 GLU 40 far 0 86 0 - 9.1-11.0 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; 4.00 A increased from 3.37 A): 4 out of 14 assignments used, quality = 0.87: HA ARG 94 + HB3 GLU 93 OK 63 91 75 93 3.9-5.6 3.0/173=67, 573/3.0=44, 6.1=29, 6.2/295=26...(6) HA ALA 92 + HB3 GLU 91 OK 35 75 70 66 3.9-5.1 2.9/51=49, 6.1=29, 6.5/939=7 HA GLN 89 + HB3 GLU 90 OK 29 38 100 77 3.8-4.0 3.6/202=38, 2421/4.5=38, 5.8=32, 2563/7.6=6 HA ALA 92 + HB3 GLU 93 OK 24 88 33 84 3.9-5.9 3.6/295=61, 5.8=32, 573/3.0=23, 6.5/173=23 HA ALA 95 - HB3 GLU 91 far 2 63 3 - 4.3-13.4 HA GLN 89 - HB3 GLU 93 far 0 70 0 - 4.7-9.6 HA ALA 95 - HB3 GLU 90 far 0 42 0 - 4.8-15.8 HA VAL 84 - HB3 GLU 91 far 0 43 0 - 5.3-21.5 HA GLN 89 - HB3 GLU 91 far 0 57 0 - 5.3-7.3 HA ALA 95 - HB3 GLU 93 far 0 76 0 - 5.5-8.1 HA ARG 94 - HB3 GLU 91 far 0 78 0 - 5.9-11.3 HA ALA 92 - HB3 GLU 90 far 0 51 0 - 7.2-9.2 HA ARG 94 - HB3 GLU 90 far 0 54 0 - 8.2-14.1 HA VAL 84 - HB3 GLU 90 far 0 28 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (1.72, 1.86, 30.62 ppm; 2.40 A): 2 out of 13 assignments used, quality = 0.75: * HG3 ARG 94 + HB3 ARG 94 OK 64 100 95 67 2.2-3.0 2.9=56, 1936/3.9=13, 5.1/57=10, 3.0/455=6 HG2 ARG 71 + HB3 ARG 71 OK 33 43 100 77 2.2-2.6 3.0=52, 1601/3.0=18, 1602/3.8=13, ~1600=13...(7) HD3 LYS 77 - HB3 ARG 94 far 0 100 0 - 5.4-32.0 HD3 LYS 76 - HB3 ARG 71 far 0 40 0 - 5.4-9.2 HD3 LYS 76 - HB3 HIS 75 far 0 32 0 - 5.5-7.2 HD3 LYS 67 - HB3 HIS 75 far 0 45 0 - 6.7-9.8 HD3 LYS 67 - HB3 ARG 71 far 0 57 0 - 7.1-9.9 HD3 LYS 77 - HB3 HIS 75 far 0 65 0 - 8.4-9.8 HG2 ARG 71 - HB3 HIS 75 far 0 33 0 - 8.4-10.3 HD3 LYS 80 - HB3 HIS 75 far 0 59 0 - 8.4-12.6 HD3 LYS 80 - HB3 ARG 94 far 0 96 0 - 8.7-30.8 HG LEU 54 - HB3 HIS 75 far 0 40 0 - 8.9-12.9 HD3 LYS 76 - HB3 ARG 94 far 0 59 0 - 9.4-35.5 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 0 45 0 - 5.2-16.5 HA ALA 96 + HB3 GLU 93 far 0 38 0 - 6.7-10.7 HA ALA 96 + HB3 GLU 90 far 0 33 0 - 7.1-18.4 Violated in 20 structures by 4.53 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 3 assignments used, quality = 0.00: HA ALA 96 + HB3 GLU 91 far 0 57 0 - 5.2-16.5 HA ALA 96 + HB3 GLU 90 far 0 69 0 - 7.1-18.4 HA LEU 82 + HB3 GLU 91 far 0 81 0 - 7.9-24.7 Violated in 20 structures by 7.95 A. Peak 705 from c13no.peaks (4.17, 2.04, 29.97 ppm; 2.81 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HA GLU 93 - HB3 GLU 93 Peak 706 from c13no.peaks (4.26, 4.27, 70.98 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 707 from c13no.peaks (4.19, 4.27, 70.97 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 708 from c13no.peaks (1.19, 4.27, 70.98 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 710 from c13no.peaks (2.43, 2.13, 29.54 ppm; 3.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 711 from c13no.peaks (2.02, 2.02, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB2 GLU 85 + HB2 GLU 85 OK 93 93 - 100 Reference assignment not found: HB3 ARG 78 - HB3 ARG 78 Peak 713 from c13no.peaks (3.06, 1.77, 29.57 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: * HE3 LYS 73 + HD3 LYS 73 OK 97 97 100 100 2.2-3.0 3.0=100 HB3 TYR 87 - HD3 LYS 73 far 0 95 0 - 8.7-23.7 HB2 TYR 101 - HD3 LYS 73 far 0 98 0 - 9.5-48.5 Violated in 0 structures by 0.00 A. Peak 714 from c13no.peaks (3.78, 1.70, 29.69 ppm; 4.07 A increased from 3.83 A): 1 out of 10 assignments used, quality = 0.65: * HA LYS 67 + HD3 LYS 67 OK 65 65 100 100 2.0-4.4 1234=81, 830/2.9=67, 1235/2.9=63, 3.0/1980=44...(15) HA THR 68 - HD3 LYS 67 far 2 39 5 - 2.8-6.7 HA LYS 67 - HD3 LYS 76 lone 2 90 30 7 3.0-6.7 1234=3, 261/260=3 HB3 SER 63 - HD3 LYS 67 far 2 71 3 - 4.6-7.8 HA SER 63 - HD3 LYS 67 far 0 43 0 - 4.8-7.4 HB3 SER 63 - HD3 LYS 76 far 0 96 0 - 5.4-11.2 HA SER 63 - HD3 LYS 76 far 0 64 0 - 5.7-11.4 HA THR 68 - HD3 LYS 76 far 0 59 0 - 5.8-7.5 HA PHE 70 - HD3 LYS 76 far 0 76 0 - 6.2-8.2 HA PHE 70 - HD3 LYS 67 far 0 52 0 - 6.3-9.2 Violated in 4 structures by 0.04 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 0 assignments used, quality = 0.00: 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 - 6.5-10.1 Violated in 20 structures by 5.37 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 2.3-3.8 218=85, 3.0/2338=38, ~543=34, 216/3.0=32...(13) HA GLN 81 - HD3 LYS 80 far 9 94 10 - 2.4-7.9 HA ARG 78 - HD3 LYS 77 far 1 54 3 - 4.4-7.9 HB THR 68 - HD3 LYS 67 far 0 81 0 - 4.9-8.0 HA ARG 78 - HD3 LYS 80 far 0 98 0 - 6.4-9.0 HA HIS 75 - HD3 LYS 77 far 0 37 0 - 6.5-8.6 HA GLN 81 - HD3 LYS 77 far 0 50 0 - 6.6-9.2 HA GLU 91 - HD3 LYS 77 far 0 55 0 - 7.0-25.0 HB THR 64 - HD3 LYS 67 far 0 81 0 - 7.3-9.2 HA LEU 50 - HD3 LYS 80 far 0 80 0 - 7.4-18.7 HA HIS 75 - HD3 LYS 67 far 0 55 0 - 7.4-10.9 HA HIS 75 - HD3 LYS 80 far 0 75 0 - 7.5-11.4 HA LYS 80 - HD3 LYS 67 far 0 80 0 - 8.3-12.5 HA LYS 80 - HD3 LYS 77 far 0 57 0 - 8.5-9.4 HA ARG 78 - HD3 LYS 67 far 0 77 0 - 10.0-14.0 HA LEU 50 - HD3 LYS 67 far 0 59 0 - 10.0-15.2 Violated in 0 structures by 0.00 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 80 far 2 73 3 - 3.0-8.1 HE3 LYS 76 - HD3 LYS 67 far 0 67 0 - 3.9-7.9 HG SER 63 - HD3 LYS 67 far 0 69 0 - 3.9-7.4 HE3 LYS 67 - HD3 LYS 80 far 0 93 0 - 4.4-13.0 HG SER 63 - HD3 LYS 80 far 0 76 0 - 4.4-12.8 HE3 LYS 76 - HD3 LYS 77 far 0 63 0 - 4.6-7.0 HD2 ARG 94 - HD3 LYS 77 far 0 63 0 - 4.8-32.8 HB2 HIS 75 - HD3 LYS 67 far 0 69 0 - 5.0-8.2 HE3 LYS 80 - HD3 LYS 67 far 0 92 0 - 5.3-11.2 HE3 LYS 80 - HD3 LYS 77 far 0 87 0 - 5.5-11.0 HB2 HIS 75 - HD3 LYS 80 far 0 76 0 - 7.3-11.9 HB2 HIS 75 - HD3 LYS 77 far 0 65 0 - 8.4-9.2 HD2 ARG 94 - HD3 LYS 80 far 0 73 0 - 8.4-31.9 HD2 ARG 52 - HD3 LYS 80 far 0 73 0 - 9.2-21.9 HE3 LYS 67 - HD3 LYS 77 far 0 83 0 - 9.3-16.6 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 20 assignments used, quality = 1.00: * HD2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 80 + HD3 LYS 80 OK 60 95 88 72 2.3-3.0 3.0=53, 3.9/729=15, 3.6/730=12, 4.6/2338=9...(10) HG3 LYS 67 + HD3 LYS 67 OK 59 89 98 68 2.4-3.0 2.9=57, 830/1234=11, 2.9/1236=8, 1928/6.1=6 HG3 LYS 80 + HD3 LYS 80 OK 50 98 70 72 2.2-3.0 3.0=53, 3.9/729=15, 3.6/730=12, 4.6/2338=9...(10) HG2 LYS 76 - HD3 LYS 67 far 4 59 8 - 2.3-5.8 HG2 LYS 76 - HD3 LYS 80 far 0 70 0 - 4.1-8.9 HD2 LYS 80 - HD3 LYS 77 far 0 76 0 - 4.9-9.5 HG3 LYS 80 - HD3 LYS 77 far 0 74 0 - 5.9-8.8 HG2 LYS 80 - HD3 LYS 77 far 0 69 0 - 6.1-8.0 HD2 LYS 80 - HD3 LYS 67 far 0 91 0 - 6.2-10.4 HG3 LYS 67 - HD3 LYS 80 far 0 98 0 - 6.4-13.0 HG3 LYS 80 - HD3 LYS 67 far 0 89 0 - 6.6-11.7 HG2 LYS 80 - HD3 LYS 67 far 0 84 0 - 6.8-11.0 HG2 LYS 76 - HD3 LYS 77 far 0 47 0 - 7.1-9.6 QB ALA 92 - HD3 LYS 77 far 0 56 0 - 7.2-24.6 QB ALA 92 - HD3 LYS 67 far 0 70 0 - 7.2-29.6 QB ALA 92 - HD3 LYS 80 far 0 82 0 - 7.7-23.2 QB ALA 96 - HD3 LYS 77 far 0 74 0 - 8.1-29.3 HG3 LYS 67 - HD3 LYS 77 far 0 74 0 - 9.4-14.9 QB ALA 96 - HD3 LYS 80 far 0 98 0 - 9.7-28.5 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 1 assignment used, quality = 0.77: * HG3 GLN 81 + HB3 GLN 81 OK 77 77 100 100 2.2-3.0 3.0=100 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 2.4-2.7 3.9=100 HB3 SER 100 - HG3 ARG 71 far 0 89 0 - 9.0-54.9 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 1 assignment used, quality = 0.62: * HD3 ARG 71 + HG3 ARG 71 OK 62 62 100 100 2.2-2.4 2.8=100 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 3 assignments used, quality = 0.96: * HA LEU 54 + HG LEU 54 OK 96 97 100 99 2.6-3.2 2517/2.1=83, 4.3=69, 1354/2.1=65, 3.0/1608=37...(6) HA ALA 55 - HG LEU 54 far 0 99 0 - 5.3-6.6 HA LEU 50 - HG LEU 54 far 0 97 0 - 8.5-12.5 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 - 8.7-9.4 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; 3.24 A increased from 3.05 A): 1 out of 2 assignments used, quality = 0.70: HA PRO 37 + HG3 PRO 43 OK 70 73 100 96 2.6-3.3 2.3/763=77, 404/2.3=52, ~653=26, ~630=26...(9) HA PHE 41 - HG3 PRO 43 far 0 48 0 - 7.7-8.5 Violated in 2 structures by 0.01 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 far 0 78 0 - 4.9-5.6 HD2 PRO 37 - HG3 PRO 43 far 0 78 0 - 5.7-6.2 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; 2.55 A increased from 2.40 A): 1 out of 1 assignment used, quality = 0.58: HB2 PRO 37 + HG3 PRO 43 OK 58 74 100 78 2.0-2.5 2.3/760=38, 653/2.3=29, 632=28, 398/2.3=17...(6) Reference assignment not found: HB3 PRO 43 - HG3 PRO 43 Violated in 0 structures by 0.00 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 - 9.4-10.6 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 0 assignments used, quality = 0.00: 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 - 7.7-11.1 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 - 6.3-7.9 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 1 assignment used, quality = 0.00: HD3 PRO 46 + HG12 ILE 61 far 0 65 0 - 9.2-10.7 Violated in 20 structures by 4.64 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 8 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 92 - HG2 ARG 94 far 7 58 13 - 2.4-7.8 QB ALA 96 - HG2 ARG 94 far 2 88 3 - 3.3-8.6 HG2 LYS 80 - HG2 ARG 94 far 0 79 0 - 5.2-29.4 HG3 LYS 80 - HG2 ARG 94 far 0 88 0 - 6.8-28.1 HG2 LYS 76 - HG2 ARG 94 far 0 88 0 - 7.7-34.6 HD2 LYS 80 - HG2 ARG 94 far 0 95 0 - 7.7-30.2 HG3 LYS 67 - HG13 ILE 61 far 0 89 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.03, 1.33, 27.62 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.99: * QG2 ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.1-2.3 3.2=100 QB ALA 95 - HG2 ARG 94 far 0 89 0 - 4.6-6.4 HB2 LEU 66 - HG13 ILE 61 far 0 95 0 - 6.6-8.2 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 HG LEU 66 - HG13 ILE 61 far 0 99 0 - 6.8-9.7 QD1 LEU 50 - HG13 ILE 61 far 0 99 0 - 7.3-9.4 QG2 VAL 84 - HG2 ARG 94 far 0 82 0 - 8.8-20.4 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 2 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 - 6.7-7.6 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 3.0-3.0 3.0=100 HB2 SER 72 - HB3 HIS 69 far 0 70 0 - 8.3-9.7 HB3 SER 72 - HB3 HIS 69 far 0 51 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 789 from c13no.peaks (4.25, 2.56, 27.30 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.89: * HA HIS 69 + HB2 HIS 69 OK 89 89 100 100 2.4-2.4 3.0=100 HB2 SER 72 - HB2 HIS 69 far 0 68 0 - 9.2-10.8 HB3 SER 72 - HB2 HIS 69 far 0 50 0 - 9.6-11.5 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 2.7-3.8 3.7=100 HA LYS 80 - HG LEU 50 far 0 89 0 - 9.5-18.6 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 3 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 - 5.7-5.9 HA THR 68 - HB THR 64 far 0 51 0 - 7.9-8.5 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 2.9-3.7 3.7=100 HB3 ASN 65 - HG LEU 66 far 1 59 3 - 4.7-7.0 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 - 4.7-8.3 Violated in 0 structures by 0.00 A. Peak 820 from c13no.peaks (0.94, 0.76, 26.58 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 58 - QD2 LEU 66 far 0 68 0 - 5.4-8.6 QD1 LEU 50 - QD2 LEU 66 far 0 100 0 - 6.2-7.7 QD1 ILE 61 - QD2 LEU 66 far 0 100 0 - 7.1-8.5 QD2 LEU 82 - QD2 LEU 66 far 0 63 0 - 7.5-11.4 QG2 VAL 84 - QD2 LEU 66 far 0 88 0 - 9.0-14.8 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 1.9-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (2.97, 1.32, 26.33 ppm; 5.50 A increased from 4.74 A): 1 out of 3 assignments used, quality = 0.68: HB2 TYR 59 + HG LEU 45 OK 68 73 93 100 5.3-6.1 ~93=73, ~2671=60, ~2008=59, ~94=59...(13) HD2 ARG 52 - HG LEU 45 far 0 82 0 - 7.0-9.5 HD2 ARG 58 - HG LEU 45 far 0 61 0 - 7.6-9.5 Violated in 15 structures by 0.17 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 2.7-3.8 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 7 assignments used, quality = 0.98: * HE3 LYS 67 + HG2 LYS 67 OK 98 98 100 100 2.0-4.0 3.7=100 HG SER 63 + HG2 LYS 67 OK 22 97 78 29 2.0-6.1 4.0/826=13, 7.1/1881=11, 2.8/826=7 HE3 LYS 76 - HG2 LYS 67 far 0 96 0 - 5.7-10.0 HE3 LYS 80 - HG2 LYS 67 far 0 94 0 - 5.7-12.6 HB3 HIS 69 - HG2 LYS 67 far 0 79 0 - 6.7-7.7 HB2 HIS 75 - HG2 LYS 67 far 0 97 0 - 7.6-9.3 HD2 ARG 52 - HG2 LYS 67 far 0 96 0 - 9.9-15.3 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 2.2-2.5 2.9=100 HB3 LEU 66 - HG2 LYS 67 far 5 73 8 - 3.5-6.9 HB3 LYS 76 - HG2 LYS 67 far 0 91 0 - 4.6-9.4 HB3 GLU 85 - HG2 LYS 67 far 0 87 0 - 7.7-23.3 HB2 LYS 80 - HG2 LYS 67 far 0 61 0 - 8.2-13.0 HB3 LYS 73 - HG2 LYS 67 far 0 71 0 - 8.2-13.0 HB3 HIS 75 - HG2 LYS 67 far 0 97 0 - 8.4-10.8 HB3 ARG 71 - HG2 LYS 67 far 0 68 0 - 8.9-11.1 HB2 ARG 78 - HG2 LYS 67 far 0 97 0 - 9.6-14.6 HB3 LYS 80 - HG2 LYS 67 far 0 61 0 - 9.6-13.8 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 = 0.98: * HA LYS 67 + HG2 LYS 67 OK 97 97 100 100 2.6-4.2 1235=98, 830/1.8=81, 3.0/565=67, 714/2.9=57...(18) HA SER 63 + HG2 LYS 67 OK 45 71 83 78 3.3-5.8 716/725=32, 1977/565=29, 5.4/1881=19, 2383/7.7=9...(10) HB3 SER 63 + HG2 LYS 67 OK 20 100 80 25 2.7-6.4 6.2/1881=15, 2.8/824=11 HA THR 68 - HG2 LYS 67 far 8 65 13 - 3.8-6.6 HA PHE 70 - HG2 LYS 67 far 0 83 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 827 from c13no.peaks (3.71, 1.50, 26.00 ppm; 3.93 A): 1 out of 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=75, 3.0/612=55, 2683/3.0=45...(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 6 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 LYS 76 + HG2 LYS 76 OK 89 96 100 93 2.2-2.5 3.0=80, 1.8/829=24, 5.0/170=15, 608/612=10...(13) HD3 LYS 67 - HG2 LYS 76 far 11 87 13 - 2.3-5.8 HD3 LYS 80 - HG2 LYS 76 far 0 65 0 - 4.1-8.9 HG3 LYS 73 - HG2 LYS 76 far 0 90 0 - 5.0-7.0 HG2 ARG 71 - HG2 LYS 76 far 0 96 0 - 8.2-10.2 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 2.4-3.0 3.0=81, 1.8/828=24, 2680/612=16, 2683/4.1=15...(11) HD2 LYS 76 - HG3 LYS 67 poor 19 83 23 - 2.4-8.1 HG2 LYS 67 - HG2 LYS 76 far 0 86 0 - 4.3-7.5 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 2.2-3.7 162=97, 1235/1.8=69, 714/2.9=51, 3.0/568=48...(16) HB3 SER 63 - HG3 LYS 67 far 12 100 13 - 4.0-7.6 HA THR 68 - HG3 LYS 67 far 11 65 18 - 2.8-6.5 HA SER 63 - HG3 LYS 67 far 0 70 0 - 4.4-7.0 HA PHE 70 - HG3 LYS 67 far 0 82 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 833 from c13no.peaks (1.31, 0.64, 25.68 ppm; 3.56 A): 1 out of 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 0 100 0 - 6.5-7.9 HB3 ARG 58 - QD2 LEU 45 far 0 86 0 - 7.6-9.1 HG13 ILE 61 - QD2 LEU 45 far 0 95 0 - 9.8-10.8 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 3 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 - 5.3-6.3 HA GLU 93 - HA THR 64 far 0 55 0 - 9.4-36.2 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 2.0-2.4 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 2 assignments used, quality = 0.97: * HE3 LYS 73 + HG3 LYS 73 OK 97 97 100 100 2.1-4.2 3.6=100 HB2 TYR 101 - HG3 LYS 73 far 0 98 0 - 7.7-50.1 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 2.3-2.8 4.1=93, 2692/1.8=78, 3.0/832=54, 2691/3.0=47...(13) HA LYS 73 + HG2 LYS 77 OK 88 100 100 88 4.1-4.3 2187=82, 2702/1.8=15, 2184/7.8=13, 825/832=9 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): 1 out of 6 assignments used, quality = 0.95: * HA LEU 54 + QD1 LEU 54 OK 95 95 100 100 2.3-3.8 3.9=100 HA ALA 55 - QD1 LEU 54 far 0 97 0 - 4.7-5.6 HA LEU 50 - QD1 LEU 54 far 0 97 0 - 8.1-10.3 HA GLU 93 - QD1 LEU 54 far 0 75 0 - 8.9-34.4 HA LYS 80 - QD1 LEU 54 far 0 88 0 - 9.1-16.6 HA ARG 78 - QD1 LEU 54 far 0 80 0 - 9.4-13.5 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 2 assignments used, quality = 0.83: * QD2 LEU 54 + QD1 LEU 54 OK 83 83 100 100 1.9-2.1 2.1=100 QD2 LEU 82 - QD1 LEU 54 far 0 71 0 - 6.5-11.7 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 2.4-2.4 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 11 assignments used, quality = 0.93: HA LYS 80 + HG3 LYS 80 OK 76 76 100 100 2.0-3.7 3.9=100 * HA LYS 80 + HG2 LYS 80 OK 69 69 100 100 2.6-3.6 3.9=100 HA GLN 81 - HG2 LYS 80 far 6 61 10 - 4.3-6.6 HA GLN 81 - HG3 LYS 80 far 2 69 3 - 4.7-6.6 HA ARG 78 - HG2 LYS 80 far 0 66 0 - 6.0-8.0 HA ARG 78 - HG3 LYS 80 far 0 73 0 - 6.7-8.1 HA HIS 75 - HG2 LYS 80 far 0 46 0 - 8.0-11.1 HA HIS 75 - HG3 LYS 80 far 0 52 0 - 8.8-11.2 HA LEU 50 - HG3 LYS 80 far 0 55 0 - 9.3-18.5 HA LEU 50 - HG2 LYS 80 far 0 49 0 - 9.6-18.4 HA GLU 91 - HG2 LYS 80 far 0 67 0 - 10.0-23.6 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 - 7.0-9.8 HA LEU 82 + HG3 LYS 80 far 0 80 0 - 7.4-9.5 Violated in 20 structures by 3.65 A. Peak 868 from c13no.peaks (4.26, 1.47, 25.06 ppm; 3.88 A): 0 out of 6 assignments used, quality = 0.00: HA VAL 84 + HG2 LYS 80 far 2 66 3 - 2.0-9.3 HA VAL 84 + HG3 LYS 80 far 2 64 3 - 3.0-8.7 HA LEU 82 + HG2 LYS 80 far 0 46 0 - 7.0-9.8 HA LEU 82 + HG3 LYS 80 far 0 45 0 - 7.4-9.5 HA GLN 89 + HG3 LYS 80 far 0 49 0 - 9.5-19.5 HA GLN 89 + HG2 LYS 80 far 0 51 0 - 10.0-19.8 Violated in 20 structures by 2.19 A. Peak 869 from c13no.peaks (2.99, 1.49, 25.08 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.89: * HE3 LYS 80 + HG3 LYS 80 OK 71 71 100 100 2.0-3.6 3.6=100 HE3 LYS 80 + HG2 LYS 80 OK 61 61 100 100 2.0-3.9 3.6=100 HE3 LYS 76 - HG3 LYS 80 far 7 48 15 - 4.0-7.8 HE3 LYS 76 - HG2 LYS 80 far 7 41 18 - 4.2-7.4 HG SER 63 - HG3 LYS 80 far 0 50 0 - 5.5-14.5 HG SER 63 - HG2 LYS 80 far 0 43 0 - 5.5-14.7 HE3 LYS 67 - HG2 LYS 80 far 0 57 0 - 5.6-13.2 HE3 LYS 67 - HG3 LYS 80 far 0 66 0 - 6.8-13.8 HD2 ARG 94 - HG2 LYS 80 far 0 41 0 - 7.6-29.9 HB2 HIS 75 - HG2 LYS 80 far 0 43 0 - 7.8-11.7 HB2 HIS 75 - HG3 LYS 80 far 0 50 0 - 8.4-11.6 HD2 ARG 94 - HG3 LYS 80 far 0 48 0 - 9.3-29.5 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 4 assignments used, quality = 0.00: HB3 ARG 94 + HG2 LYS 80 far 0 74 0 - 7.2-28.8 HB3 LEU 66 + HG2 LYS 80 far 0 76 0 - 7.9-16.7 HB3 LEU 66 + HG3 LYS 80 far 0 73 0 - 8.4-16.5 HB3 ARG 94 + HG3 LYS 80 far 0 71 0 - 8.6-28.9 Violated in 20 structures by 8.66 A. Peak 871 from c13no.peaks (1.77, 1.47, 25.08 ppm; 2.73 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 82 + HG3 LYS 80 far 0 70 0 - 6.2-7.8 HG LEU 82 + HG2 LYS 80 far 0 67 0 - 6.2-8.0 HD3 LYS 73 + HG2 LYS 80 far 0 79 0 - 6.4-13.4 HB3 LEU 82 + HG3 LYS 80 far 0 60 0 - 6.5-9.9 HB3 LEU 82 + HG2 LYS 80 far 0 58 0 - 6.7-9.9 HD3 LYS 73 + HG3 LYS 80 far 0 81 0 - 7.4-13.9 Violated in 20 structures by 3.06 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 - 5.5-6.1 QD1 ILE 61 - QD1 LEU 66 far 0 100 0 - 7.6-8.4 QD1 LEU 50 - QD1 LEU 66 far 0 100 0 - 7.8-8.5 QD2 LEU 82 - QD1 LEU 66 far 0 63 0 - 9.2-12.6 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 1.9-2.0 2.1=100 QD2 LEU 79 - QD1 LEU 66 far 0 85 0 - 4.3-7.1 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 0 assignments used, quality = 0.00: Peak 906 from c13no.peaks (4.33, 0.87, 23.70 ppm; 2.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 907 from c13no.peaks (1.66, 0.88, 23.66 ppm; 3.20 A increased from 3.01 A): 1 out of 2 assignments used, quality = 0.75: * HB2 LEU 54 + QD2 LEU 54 OK 75 75 100 100 2.3-3.2 3.1=100 HG3 LYS 76 - QD2 LEU 54 far 0 62 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 908 from c13no.peaks (0.97, 0.88, 23.69 ppm; 2.88 A): 1 out of 2 assignments used, quality = 0.64: * QD1 LEU 54 + QD2 LEU 54 OK 64 64 100 100 1.9-2.1 2.1=100 HB2 ARG 58 - QD2 LEU 54 far 0 62 0 - 7.0-7.5 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 1 assignment used, quality = 0.00: HG2 GLU 93 + HB3 SER 100 far 0 70 0 - 8.5-23.6 Violated in 20 structures by 17.04 A. Peak 924 from c13no.peaks (1.97, 4.44, 64.49 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 73 + HB3 SER 100 far 0 53 0 - 5.0-46.9 Violated in 20 structures by 27.29 A. Peak 925 from c13no.peaks (4.26, 4.21, 64.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 926 from c13no.peaks (3.95, 3.95, 64.48 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 927 from c13no.peaks (4.31, 3.92, 23.08 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 928 from c13no.peaks (4.26, 3.92, 23.10 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 929 from c13no.peaks (4.43, 3.87, 64.53 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.83: * HB3 SER 100 + HB2 SER 100 OK 83 83 100 100 1.8-1.8 1.8=100 HA SER 72 - HB2 SER 100 far 1 59 3 - 2.7-49.1 HA ARG 71 - HB2 SER 100 far 0 76 0 - 6.4-52.5 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; 3.51 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 79 + QD1 LEU 79 OK 99 99 100 100 2.1-3.4 258=85, 3.0/1337=61, 3.0/586=44, ~585=28...(12) HA THR 64 - QD1 LEU 79 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 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 2.0-2.1 2.1=100 QD2 LEU 66 - QD1 LEU 79 far 0 88 0 - 4.4-7.0 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 HG2 ARG 94 - QD1 LEU 79 far 0 95 0 - 9.5-29.1 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 - 5.6-5.8 HG3 ARG 71 - HA LEU 66 far 0 65 0 - 7.5-8.3 HB3 LEU 54 - HA LEU 66 far 0 90 0 - 8.5-10.9 HB3 ARG 71 - HA LEU 66 far 0 95 0 - 9.2-10.6 HB3 HIS 75 - HA LEU 66 far 0 78 0 - 9.4-11.3 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 2.4-3.0 3.0=100 QG2 ILE 61 - HA LEU 66 far 0 90 0 - 7.2-8.0 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 3.1-3.7 4.0=100 QD2 LEU 79 - HA LEU 66 far 0 78 0 - 6.8-9.7 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 3.9-4.0 3.0=100 HB2 ARG 52 - HD2 PRO 46 far 0 100 0 - 5.9-6.9 HG LEU 50 - HD2 PRO 46 far 0 68 0 - 8.0-11.1 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 2 assignments used, quality = 0.99: * HB2 LEU 45 + HA LEU 45 OK 99 99 100 100 2.4-2.6 3.0=100 QG2 VAL 102 - HA LEU 45 far 0 98 0 - 9.9-62.4 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 3 assignments used, quality = 0.96: * HB2 ARG 58 + HD3 ARG 58 OK 96 96 100 100 2.7-4.2 3.5=100 HG LEU 66 - HD3 ARG 58 far 0 61 0 - 8.7-10.9 QD1 ILE 61 - HD3 ARG 58 far 0 71 0 - 9.4-11.6 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 2.0-2.3 3.1=100 QD2 LEU 45 - HB2 LEU 50 far 0 23 0 - 6.2-8.1 QD1 LEU 79 - HB2 LEU 50 far 0 38 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (0.61, 0.88, 42.81 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.66: * QD2 LEU 45 + HB2 LEU 45 OK 66 66 100 100 2.3-2.7 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 - 7.7-9.9 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 3.0-3.0 3.0=100 HB3 LEU 50 - HB2 LEU 45 far 0 97 0 - 7.7-9.7 HB3 ARG 58 - HB2 LEU 45 far 0 70 0 - 8.0-9.4 HG13 ILE 61 - HB2 LEU 45 far 0 84 0 - 9.6-10.5 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 2 assignments used, quality = 0.99: * HA LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.0-3.0 3.0=100 HA ARG 58 - HB3 LEU 45 far 0 78 0 - 8.8-10.3 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 2.4-2.6 3.0=100 HA ARG 58 - HB2 LEU 45 far 0 77 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 1026 from c13no.peaks (5.19, 4.80, 63.69 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1029 from c13no.peaks (7.08, 7.08, 56.12 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1045 from c13no.peaks (7.08, 7.08, 36.91 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1047 from c13no.peaks (6.83, 6.82, 35.38 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1048 from c13no.peaks (7.08, 7.08, 33.22 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1058 from c13no.peaks (4.59, 2.71, 41.22 ppm; 3.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 1059 from c13no.peaks (2.91, 2.91, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 74 + HB3 ASP 74 OK 81 81 - 100 Peak 1060 from c13no.peaks (2.74, 2.91, 40.66 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.64: * HB2 ASP 74 + HB3 ASP 74 OK 64 64 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.91, 2.74, 40.61 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.69: * HB3 ASP 74 + HB2 ASP 74 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 TYR 101 - HB2 ASP 74 far 0 60 0 - 4.5-51.0 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 far 5 52 10 - 3.1-8.5 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 2.4-2.5 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 = 0.81: * HD2 ARG 58 + HB3 ARG 58 OK 74 74 100 100 2.8-2.9 3.5=100 HB2 CYS 53 + HB3 ARG 58 OK 28 44 68 94 2.7-5.4 2243/4.0=43, 2234/1.8=40, 152/156=37, 2232/1521=36...(8) HB2 TYR 59 - HB3 ARG 58 far 0 75 0 - 5.7-5.9 HD2 ARG 52 - HB3 ARG 58 far 0 65 0 - 5.9-8.9 HB3 HIS 69 - HB3 ARG 58 far 0 75 0 - 6.4-8.0 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 2.6-3.8 3.5=100 HD3 PRO 46 - HB3 ARG 58 far 0 40 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 1100 from c13no.peaks (0.95, 1.34, 36.36 ppm; 3.53 A): 1 out of 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 - 6.6-7.6 QD1 LEU 54 - HB3 ARG 58 far 0 38 0 - 8.7-9.9 QD1 ILE 61 - HB3 ARG 58 far 0 66 0 - 9.7-10.6 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 5 assignments used, quality = 0.88: * HD2 ARG 58 + HB2 ARG 58 OK 78 78 100 100 3.5-3.7 3.5=100 HB2 CYS 53 + HB2 ARG 58 OK 45 47 100 95 2.8-4.8 2243/4.0=46, 2242/2475=40, 2232/1522=38, 2234=27...(10) HD2 ARG 52 - HB2 ARG 58 far 0 69 0 - 5.9-9.2 HB3 HIS 69 - HB2 ARG 58 far 0 79 0 - 7.2-8.3 HB2 TYR 59 - HB2 ARG 58 far 0 79 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 1102 from c13no.peaks (3.17, 0.97, 36.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.75: * HD3 ARG 58 + HB2 ARG 58 OK 75 75 100 100 2.7-4.2 3.5=100 HD3 PRO 46 - HB2 ARG 58 far 0 43 0 - 8.4-10.0 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 2.0-2.3 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 2.3-2.7 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 2.9-3.0 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 6 assignments used, quality = 0.98: * HB2 LEU 54 + HB3 LEU 54 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 LYS 76 - HB3 LEU 66 far 0 55 0 - 5.5-11.0 HG3 LYS 76 - HB3 LEU 66 far 0 75 0 - 7.2-11.6 HG2 ARG 71 - HB3 LEU 66 far 0 52 0 - 9.3-11.4 HB2 LEU 54 - HB3 LEU 66 far 0 90 0 - 9.9-12.4 HG3 LYS 76 - HB3 LEU 54 far 0 84 0 - 10.0-13.6 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 2 assignments used, quality = 0.99: * HG LEU 54 + HB3 LEU 54 OK 99 99 100 100 2.3-3.0 2.9=100 HG LEU 54 - HB3 LEU 66 far 0 92 0 - 7.9-13.0 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 3 assignments used, quality = 0.94: * HB3 LEU 54 + HB2 LEU 54 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 HIS 75 - HB2 LEU 54 far 0 60 0 - 9.1-12.0 HB3 LEU 66 - HB2 LEU 54 far 0 95 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (1.67, 1.67, 41.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HB2 LEU 54 + HB2 LEU 54 OK 95 95 - 100 Peak 1114 from c13no.peaks (0.88, 1.67, 41.90 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 54 + HB2 LEU 54 OK 98 98 100 100 2.3-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (2.85, 1.86, 41.87 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: * HA LEU 66 + HB3 LEU 66 OK 93 93 100 100 2.3-3.0 3.0=100 HB3 ASN 65 - HB3 LEU 66 poor 18 56 33 - 4.3-6.2 HA LEU 66 - HB3 LEU 54 far 0 93 0 - 8.5-10.9 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 2.4-3.0 3.0=100 HB3 ASN 65 + HB2 LEU 66 OK 40 56 85 85 4.2-4.9 4.4/713=50, 3.9/425=38, 6.8=24, 7.7/567=17...(6) 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 7 assignments used, quality = 0.98: * HG LEU 66 + HB3 LEU 66 OK 98 98 100 100 2.2-3.0 3.0=100 QD1 ILE 61 - HB3 LEU 66 far 0 98 0 - 7.5-9.4 QD1 LEU 50 - HB3 LEU 66 far 0 98 0 - 7.6-9.3 HG LEU 66 - HB3 LEU 54 far 0 98 0 - 7.6-8.8 HB2 ARG 58 - HB3 LEU 66 far 0 64 0 - 8.0-10.3 HB2 ARG 58 - HB3 LEU 54 far 0 64 0 - 8.5-8.9 QD2 LEU 82 - HB3 LEU 54 far 0 59 0 - 9.6-14.0 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 66 far 0 81 0 - 5.0-8.1 QD2 LEU 79 - HB3 LEU 54 far 0 81 0 - 5.8-10.8 QD2 LEU 66 - HB3 LEU 54 far 0 98 0 - 5.9-7.5 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 2.5-3.1 3.1=100 QD1 LEU 66 - HB3 LEU 54 far 0 98 0 - 5.2-6.7 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 5 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 82 - HB2 LEU 79 far 0 99 0 - 6.1-7.5 HG2 LYS 67 - HB2 LEU 79 far 0 57 0 - 6.8-13.7 HD2 LYS 76 - HB2 LEU 79 far 0 71 0 - 7.5-8.8 HB2 ARG 52 - HB2 LEU 79 far 0 100 0 - 9.1-14.2 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 6 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 3 62 5 - 2.9-6.8 HG2 ARG 78 - HB3 LEU 79 far 0 97 0 - 6.2-8.0 HG2 LYS 77 - HB3 LEU 79 far 0 87 0 - 7.1-8.8 QB ALA 92 - HB3 LEU 79 far 0 81 0 - 8.2-26.0 QB ALA 55 - HB3 LEU 79 far 0 94 0 - 9.9-13.9 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 7 assignments used, quality = 0.00: HG3 LYS 73 + HD3 ARG 94 far 0 75 0 - 4.3-36.3 HD3 LYS 76 + HD3 ARG 71 far 0 44 0 - 4.4-10.4 HG3 LYS 73 + HD3 ARG 71 far 0 81 0 - 5.5-9.7 HG3 LYS 76 + HD3 ARG 94 far 0 58 0 - 5.9-36.0 HD3 LYS 76 + HD3 ARG 94 far 0 40 0 - 6.3-36.8 HG3 LYS 76 + HD3 ARG 71 far 0 63 0 - 6.6-12.4 HG2 LYS 67 + HD3 ARG 71 far 0 46 0 - 7.2-10.6 Violated in 20 structures by 4.18 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 2.3-2.9 3.0=100 HA GLU 85 - HB3 TYR 87 far 0 69 0 - 4.2-7.8 Violated in 0 structures by 0.00 A. Peak 1137 from c13no.peaks (4.34, 2.89, 39.20 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.50: * HA ASN 65 + HB3 ASN 65 OK 50 50 100 100 3.0-3.0 3.0=100 HA ALA 96 - HB3 TYR 101 far 0 40 0 - 6.6-18.9 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 - 7.2-11.9 HA MET 98 - HB3 ASN 65 far 0 50 0 - 9.9-55.4 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 3.5-3.6 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 3.8-4.1 4.1=100 HB3 LEU 50 - HA ILE 61 far 0 49 0 - 6.4-9.8 HG LEU 45 - HA ILE 61 far 0 44 0 - 8.8-9.7 HG3 ARG 58 - HA ILE 61 far 0 29 0 - 9.0-11.3 HB3 ARG 58 - HA ILE 61 far 0 59 0 - 9.3-9.6 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 QB ALA 92 - QD1 ILE 61 far 0 60 0 - 8.3-31.7 HG3 LYS 67 - QD1 ILE 61 far 0 90 0 - 8.7-10.9 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 2.4-2.8 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 2 assignments used, quality = 0.82: * HG13 ILE 61 + HB ILE 61 OK 82 82 100 100 2.9-3.0 3.0=100 HB3 LEU 50 - HB ILE 61 far 0 71 0 - 8.0-11.6 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 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 1162 from c13no.peaks (1.85, 0.28, 24.36 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.97: * HB3 LEU 66 + QD1 LEU 66 OK 97 97 100 100 2.5-3.1 3.1=100 HB3 LEU 54 - QD1 LEU 66 far 0 100 0 - 5.2-6.7 HG3 ARG 71 - QD1 LEU 66 far 0 97 0 - 6.4-7.4 HB3 ARG 71 - QD1 LEU 66 far 0 98 0 - 7.4-8.7 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 = 0.95: * HA LEU 66 + QD1 LEU 66 OK 95 97 100 99 1.8-1.9 242=85, 3.0/1649=39, 1653/1910=29, 3.6/1911=27...(13) HB3 ASN 65 - QD1 LEU 66 far 0 60 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1164 from c13no.peaks (1.87, 0.94, 26.65 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 67 - HG LEU 66 far 0 70 0 - 6.0-7.3 HB3 LEU 54 - HG LEU 66 far 0 95 0 - 7.6-8.8 HB3 HIS 75 - HG LEU 66 far 0 84 0 - 9.1-11.2 HG3 ARG 71 - HG LEU 66 far 0 70 0 - 9.9-10.8 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 7 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 51 71 83 87 3.2-6.6 3.9/570=49, 848/6.8=23, 7.0=23, 7.5/721=18...(11) HB3 LEU 54 - QD2 LEU 66 far 0 95 0 - 5.9-7.5 HB3 HIS 75 - QD2 LEU 66 far 0 85 0 - 6.2-9.9 HG3 ARG 71 - QD2 LEU 66 far 0 71 0 - 7.1-9.5 HB2 ARG 78 - QD2 LEU 66 far 0 80 0 - 7.9-11.2 HB3 ARG 71 - QD2 LEU 66 far 0 99 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 1168 from c13no.peaks (2.85, 0.76, 26.58 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: * HA LEU 66 + QD2 LEU 66 OK 96 96 100 100 3.1-3.7 4.0=100 HB3 ASN 65 - QD2 LEU 66 poor 13 60 23 - 5.1-6.4 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 2.2-2.8 3.0=100 QD1 ILE 61 - HB2 LEU 66 far 0 97 0 - 7.2-8.1 QD1 LEU 50 - HB2 LEU 66 far 0 97 0 - 7.4-8.3 HB2 ARG 58 - HB2 LEU 66 far 0 63 0 - 8.1-10.3 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 1.9-3.1 3.1=100 QD2 LEU 79 - HB2 LEU 66 far 0 80 0 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (0.28, 1.02, 41.87 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 66 + HB2 LEU 66 OK 98 98 100 100 2.6-3.2 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 2.1-3.1 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 2.5-3.0 2.9=100 HB3 LEU 45 - HB2 ARG 52 far 0 66 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 1198 from c13no.peaks (1.13, 1.60, 34.45 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 52 + HB2 ARG 52 OK 90 90 100 100 2.2-3.0 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 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1201 from c13no.peaks (1.44, 1.60, 34.45 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.96: * HB3 ARG 52 + HB2 ARG 52 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 79 - HB2 ARG 52 far 0 94 0 - 9.1-14.2 QB ALA 55 - HB2 ARG 52 far 0 90 0 - 9.4-9.6 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 - 7.7-9.3 HG LEU 50 - HB3 ARG 52 far 0 76 0 - 8.1-10.4 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 2.3-2.6 2.9=100 HB3 LEU 45 - HB3 ARG 52 far 0 67 0 - 6.7-7.8 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 2.3-3.0 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 2.0-4.0 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 2.5-3.8 3.6=100 HB2 TYR 59 + HB3 ARG 52 OK 85 87 100 98 3.4-4.2 2.5/91=74, ~90=51, 4.4/224=40, 1214/1.8=35...(8) HD2 ARG 58 - HB3 ARG 52 far 0 74 0 - 5.6-6.0 HB3 HIS 69 - HB3 ARG 52 far 0 87 0 - 8.6-9.7 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 2.2-2.3 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 3 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 - 5.1-7.1 HD2 ARG 58 - HD3 ARG 52 far 0 51 0 - 5.9-9.5 Reference assignment not found: HD3 ARG 52 - HD3 ARG 52 Violated in 0 structures by 0.00 A. Peak 1214 from c13no.peaks (2.97, 1.60, 34.45 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.99: * HD2 ARG 52 + HB2 ARG 52 OK 96 96 100 100 2.3-3.7 3.6=100 HB2 TYR 59 + HB2 ARG 52 OK 78 86 93 97 3.7-4.7 2.5/90=66, ~91=49, 4.4/1872=38, 1207/1.8=35...(9) HD2 ARG 58 - HB2 ARG 52 far 0 73 0 - 7.2-7.5 HB3 HIS 69 - HB2 ARG 52 far 0 86 0 - 9.0-10.3 HG SER 63 - HB2 ARG 52 far 0 96 0 - 9.4-12.0 HE3 LYS 67 - HB2 ARG 52 far 0 91 0 - 9.5-15.8 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 - 6.5-8.1 HG LEU 66 - HG12 ILE 61 far 0 100 0 - 7.7-9.2 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 2 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.8 3.0=100 HG3 PRO 46 - HG12 ILE 61 far 0 80 0 - 6.4-8.1 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 3 assignments used, quality = 0.99: * HB ILE 61 + HG13 ILE 61 OK 99 99 100 100 2.9-3.0 3.0=100 HB3 GLU 90 - HG2 ARG 94 far 0 61 0 - 6.1-14.7 HG3 PRO 46 - HG13 ILE 61 far 0 79 0 - 6.6-7.9 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; 5.21 A increased from 4.90 A): 2 out of 6 assignments used, quality = 0.93: * HE3 LYS 67 + HA LYS 67 OK 83 94 88 100 2.2-6.0 3.0/714=84, 3.7/830=82, 3.7/1235=80, 6.5=52...(9) HB3 HIS 69 + HA LYS 67 OK 61 62 100 98 4.6-5.2 4.5/1985=54, 2176/5.4=46, 4.0/488=43, 6.8/2189=39...(10) HB2 HIS 75 - HA LYS 67 far 4 87 5 - 5.8-6.4 HG SER 63 - HA LYS 67 lone 4 87 28 16 4.7-8.0 824/1235=14, 642/3.0=2 HE3 LYS 76 - HA LYS 67 far 0 86 0 - 5.9-9.0 HE3 LYS 80 - HA LYS 67 far 0 93 0 - 7.5-13.3 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 9 assignments used, quality = 0.90: * HB3 LYS 67 + HA LYS 67 OK 90 90 100 100 2.5-3.0 3.0=100 HB3 LEU 66 - HA LYS 67 far 6 76 8 - 3.8-5.6 HB3 LYS 76 - HA LYS 67 far 0 83 0 - 4.3-8.5 HB3 HIS 75 - HA LYS 67 far 0 94 0 - 6.8-7.6 HB3 ARG 71 - HA LYS 67 far 0 72 0 - 7.3-8.4 HB3 LYS 73 - HA LYS 67 far 0 60 0 - 7.5-11.5 HB3 GLU 85 - HA LYS 67 far 0 78 0 - 9.1-23.6 HB2 ARG 78 - HA LYS 67 far 0 93 0 - 9.6-11.4 HB3 LYS 77 - HA LYS 67 far 0 67 0 - 9.8-12.1 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 6 assignments used, quality = 0.91: * HD3 LYS 67 + HA LYS 67 OK 91 91 100 100 2.0-4.4 714=93, 2.9/830=71, 2.9/1235=68, 1980/3.0=46...(16) HG3 LYS 76 - HA LYS 67 far 7 91 8 - 3.9-7.5 HD3 LYS 76 - HA LYS 67 lone 4 94 45 9 3.0-6.7 260/261=6, 714=3 HG3 LYS 73 - HA LYS 67 far 0 72 0 - 6.4-10.0 HG2 ARG 71 - HA LYS 67 far 0 94 0 - 7.3-8.0 HD3 LYS 80 - HA LYS 67 far 0 76 0 - 7.7-13.2 Violated in 2 structures by 0.01 A. Peak 1235 from c13no.peaks (1.62, 3.78, 60.49 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.91: * HG2 LYS 67 + HA LYS 67 OK 91 91 100 100 2.6-4.2 4.1=87, 1.8/830=80, 565/3.0=61, 2.9/714=56...(18) HD2 LYS 76 - HA LYS 67 poor 19 94 20 - 3.7-7.0 HB3 LEU 79 - HA LYS 67 far 0 72 0 - 7.2-10.5 Violated in 1 structures by 0.01 A. Peak 1236 from c13no.peaks (1.69, 1.89, 32.16 ppm; 2.94 A increased from 2.62 A): 5 out of 34 assignments used, quality = 0.97: * HD3 LYS 67 + HB3 LYS 67 OK 74 98 83 92 2.7-3.8 3.5=59, 2.9/1237=33, 714/3.0=28, 1980/3.9=16...(11) HG3 LYS 76 + HB3 LYS 76 OK 64 64 100 99 2.5-3.0 3.0=99 HD3 LYS 80 + HB2 LYS 80 OK 35 55 75 84 2.3-4.2 3.8=47, 218/3.0=30, 2338/4.0=14, 733/2.9=10...(13) HD3 LYS 76 + HB3 LYS 76 OK 33 68 55 90 2.9-3.7 3.8=45, 1.8/1237=27, 828/3.0=23, ~2683=15...(12) HD3 LYS 77 + HB3 LYS 77 OK 27 49 78 71 2.2-4.2 3.7=49, 2691/3.0=13, ~2692=12, ~2702=10...(7) HD3 LYS 80 - HB3 LYS 76 poor 14 51 28 - 2.0-7.3 HD3 LYS 80 - HB3 LYS 80 poor 11 55 20 - 2.2-3.9 HD3 LYS 76 - HB3 LYS 67 far 2 100 3 - 2.4-7.8 HD3 LYS 67 - HB3 LYS 76 far 2 64 3 - 3.1-7.1 HG3 LYS 76 - HB2 LYS 80 far 0 70 0 - 4.4-7.4 HG3 LYS 76 - HB3 LYS 77 far 0 88 0 - 4.6-6.6 HG3 LYS 76 - HB3 LYS 67 far 0 99 0 - 4.8-9.1 HG3 LYS 76 - HB3 LYS 80 far 0 70 0 - 5.1-9.1 HD3 LYS 77 - HB3 LYS 76 far 0 34 0 - 5.1-8.7 HD3 LYS 77 - HB3 LYS 80 far 0 37 0 - 5.6-7.5 HD3 LYS 77 - HB2 LYS 80 far 0 37 0 - 5.6-7.5 HG3 LYS 73 - HB3 LYS 76 far 0 47 0 - 5.7-7.7 HD3 LYS 80 - HB3 LYS 77 far 0 72 0 - 6.1-9.3 HG3 LYS 73 - HB3 LYS 67 far 0 80 0 - 6.1-11.3 HG3 ARG 94 - HB3 LYS 76 far 0 35 0 - 6.2-32.2 HD3 LYS 76 - HB2 LYS 80 far 0 73 0 - 6.4-8.7 HG3 ARG 94 - HB3 LYS 80 far 0 39 0 - 6.5-29.8 HG3 ARG 94 - HB2 LYS 80 far 0 39 0 - 6.5-29.6 HD3 LYS 67 - HB2 LYS 80 far 0 69 0 - 6.6-11.1 HD3 LYS 76 - HB3 LYS 77 far 0 91 0 - 7.1-8.2 HG3 ARG 94 - HB3 LYS 77 far 0 52 0 - 7.2-34.1 HD3 LYS 80 - HB3 LYS 67 far 0 85 0 - 7.3-13.8 HG3 LYS 73 - HB3 LYS 77 far 0 68 0 - 7.3-8.4 HD3 LYS 76 - HB3 LYS 80 far 0 73 0 - 7.4-10.1 HG2 ARG 71 - HB3 LYS 67 far 0 100 0 - 8.1-9.7 HD3 LYS 67 - HB3 LYS 80 far 0 69 0 - 8.2-12.0 HD3 LYS 67 - HB3 LYS 77 far 0 87 0 - 8.9-11.7 HG3 LYS 73 - HB2 LYS 80 far 0 52 0 - 9.1-10.9 HG3 LYS 73 - HB3 LYS 80 far 0 52 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1237 from c13no.peaks (1.62, 1.89, 32.16 ppm; 2.71 A): 2 out of 16 assignments used, quality = 0.97: * HG2 LYS 67 + HB3 LYS 67 OK 93 98 100 95 2.2-2.5 2.9=80, 1235/3.0=26, 565/3.9=21, ~830=16...(11) HD2 LYS 76 + HB3 LYS 76 OK 54 67 100 81 2.4-3.1 3.8=35, 829/3.0=18, 2683/3.0=17, 2680/607=16...(12) HD2 LYS 76 - HB3 LYS 67 far 5 100 5 - 3.1-8.8 HB3 LEU 79 - HB2 LYS 80 far 0 52 0 - 3.9-5.5 HB3 LEU 79 - HB3 LYS 76 far 0 47 0 - 4.6-6.5 HG2 LYS 67 - HB3 LYS 76 far 0 64 0 - 4.6-9.4 HD2 LYS 76 - HB2 LYS 80 far 0 72 0 - 4.9-7.5 HB3 LEU 79 - HB3 LYS 80 far 0 52 0 - 5.3-6.3 HD2 LYS 76 - HB3 LYS 77 far 0 90 0 - 5.3-8.2 HD2 LYS 76 - HB3 LYS 80 far 0 72 0 - 6.1-8.8 HB3 LEU 79 - HB3 LYS 77 far 0 68 0 - 7.0-8.5 HB3 LEU 79 - HB3 LYS 67 far 0 80 0 - 7.5-12.2 HG2 LYS 67 - HB2 LYS 80 far 0 69 0 - 8.2-13.0 HB2 LEU 82 - HB3 LYS 80 far 0 37 0 - 8.3-8.7 HB2 LEU 82 - HB2 LYS 80 far 0 37 0 - 8.3-8.9 HG2 LYS 67 - HB3 LYS 80 far 0 69 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 1238 from c13no.peaks (1.47, 1.89, 32.16 ppm; 2.96 A): 7 out of 34 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 2.3-3.0 2.9=100 HG3 LYS 80 + HB3 LYS 80 OK 71 71 100 100 2.4-2.8 2.9=100 HD2 LYS 80 + HB2 LYS 80 OK 48 67 85 84 2.0-3.8 3.8=48, ~729=20, ~2686=19, ~218=19...(12) HD2 LYS 80 + HB3 LYS 80 OK 29 67 53 83 2.1-3.8 3.8=48, ~729=20, ~2686=19, ~218=19...(11) HG2 LYS 80 - HB3 LYS 76 far 7 68 10 - 3.4-6.5 HG3 LYS 80 - HB3 LYS 76 far 7 66 10 - 3.3-7.7 HD2 LYS 80 - HB3 LYS 76 far 6 62 10 - 2.5-6.3 HG3 LYS 67 - HB3 LYS 76 far 2 66 3 - 3.5-8.4 HD2 LYS 80 - HB3 LYS 77 far 0 85 0 - 4.8-8.7 HB2 LEU 79 - HB2 LYS 80 far 0 55 0 - 5.2-6.5 QB ALA 92 - HB3 LYS 67 far 0 99 0 - 5.9-30.3 HG3 LYS 80 - HB3 LYS 77 far 0 89 0 - 5.9-8.8 HG2 LYS 80 - HB3 LYS 77 far 0 91 0 - 6.1-8.1 HB2 LEU 79 - HB3 LYS 76 far 0 51 0 - 6.2-7.3 HB2 LEU 79 - HB3 LYS 80 far 0 55 0 - 6.4-7.5 HG3 LYS 67 - HB2 LYS 80 far 0 71 0 - 7.3-12.6 QB ALA 92 - HB3 LYS 77 far 0 89 0 - 7.4-25.6 HG3 LYS 80 - HB3 LYS 67 far 0 99 0 - 7.5-13.8 HG2 LYS 80 - HB3 LYS 67 far 0 100 0 - 7.8-13.9 QB ALA 92 - HB3 LYS 76 far 0 65 0 - 7.8-26.6 HD2 LYS 80 - HB3 LYS 67 far 0 96 0 - 7.9-12.6 QB ALA 96 - HB3 LYS 67 far 0 99 0 - 7.9-36.0 HB2 LEU 79 - HB3 LYS 77 far 0 72 0 - 8.3-8.5 HB2 LEU 79 - HB3 LYS 67 far 0 85 0 - 8.4-13.1 HG3 LYS 67 - HB3 LYS 80 far 0 71 0 - 8.9-13.3 HG12 ILE 61 - HB3 LYS 67 far 0 78 0 - 8.9-9.9 QB ALA 96 - HB3 LYS 76 far 0 66 0 - 8.9-32.0 QB ALA 92 - HB3 LYS 80 far 0 70 0 - 9.0-22.6 HG3 LYS 67 - HB3 LYS 77 far 0 89 0 - 9.4-12.8 QB ALA 96 - HB3 LYS 77 far 0 89 0 - 9.4-31.1 QB ALA 92 - HB2 LYS 80 far 0 70 0 - 9.6-24.0 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 8 assignments used, quality = 0.97: * HG3 LYS 67 + HG2 LYS 67 OK 97 97 100 100 1.8-1.8 1.8=100 QB ALA 92 - HG2 LYS 67 far 0 88 0 - 6.4-29.7 HB2 LEU 79 - HG2 LYS 67 far 0 63 0 - 6.8-13.7 HD2 LYS 80 - HG2 LYS 67 far 0 97 0 - 7.2-12.0 HG3 LYS 80 - HG2 LYS 67 far 0 97 0 - 7.3-12.9 HG2 LYS 80 - HG2 LYS 67 far 0 96 0 - 7.4-13.1 HG12 ILE 61 - HG2 LYS 67 far 0 87 0 - 9.1-9.8 QB ALA 96 - HG2 LYS 67 far 0 97 0 - 9.8-36.5 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 4 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 LEU 50 - QB ALA 39 far 0 94 0 - 8.7-12.0 HB THR 68 - QB ALA 55 far 0 57 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1254 from c13no.peaks (1.42, 4.15, 55.82 ppm; 3.13 A): 1 out of 6 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 - 5.0-5.5 HB3 ARG 52 - HA LEU 50 far 0 83 0 - 6.2-7.4 HB2 LEU 79 - HA LEU 50 far 0 62 0 - 8.1-12.8 QB ALA 39 - HA LEU 50 far 0 94 0 - 8.7-12.0 HB3 ARG 52 - HA ALA 55 far 0 84 0 - 10.0-10.5 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 - 7.5-9.3 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 - 5.3-7.4 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 3 assignments used, quality = 0.99: HB3 LEU 50 + QD2 LEU 50 OK 99 99 100 100 2.1-3.2 3.1=100 HG LEU 45 - QD2 LEU 50 far 0 99 0 - 6.8-8.8 HG13 ILE 61 - QD2 LEU 50 far 0 96 0 - 9.8-11.6 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 2 assignments used, quality = 0.99: * HA LEU 79 + HG LEU 79 OK 99 99 100 100 3.3-3.6 3.7=100 HB2 SER 100 - HG3 ARG 58 far 0 93 0 - 7.4-65.1 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 - 5.0-9.1 QD2 LEU 66 - HG3 ARG 58 far 0 89 0 - 6.5-9.9 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 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1266 from c13no.peaks (0.95, 4.14, 55.86 ppm; 4.07 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.79: * QD1 LEU 50 + HA LEU 50 OK 79 79 100 100 3.5-4.0 3.9=100 HG LEU 66 - HA LEU 50 far 0 80 0 - 7.0-8.7 HB2 ARG 58 - HA ALA 55 far 0 93 0 - 8.0-8.2 QG2 VAL 84 - HA LEU 50 far 0 93 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.58, 1.31, 42.72 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.90: HG LEU 50 + HB3 LEU 50 OK 90 90 100 100 2.3-2.9 2.9=100 HB2 ARG 52 - HB3 LEU 50 far 0 68 0 - 6.3-7.4 HB3 LEU 79 - HB3 LEU 50 far 0 76 0 - 9.2-13.8 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 4 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 - 5.8-7.5 HB3 LEU 79 - QD2 LEU 50 far 0 87 0 - 8.1-13.0 HB2 LEU 82 - QD2 LEU 50 far 0 97 0 - 9.9-16.4 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 2 assignments used, quality = 1.00: HB3 LEU 50 + HG LEU 50 OK 100 100 100 100 2.3-2.9 2.9=100 HG LEU 45 - HG LEU 50 far 0 100 0 - 7.7-11.4 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 2.3-2.9 2.9=100 HB3 LEU 45 - HG LEU 50 far 0 80 0 - 5.9-9.1 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 1 assignment used, quality = 0.73: * QG2 VAL 84 + HB VAL 84 OK 73 73 100 100 2.1-2.1 2.1=100 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 2.3-2.9 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 7 assignments used, quality = 0.99: * HG2 ARG 78 + HG3 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 LEU 79 - HG3 ARG 78 far 2 99 3 - 3.7-7.4 HG2 LYS 77 - HG3 ARG 78 far 0 90 0 - 4.4-6.3 QB ALA 39 - HG2 PRO 37 far 0 88 0 - 4.4-5.4 QB ALA 92 - HG3 ARG 78 far 0 84 0 - 4.8-27.6 HG2 LYS 80 - HG3 ARG 78 far 0 65 0 - 7.4-9.7 QB ALA 55 - HG3 ARG 78 far 0 96 0 - 9.1-11.6 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; 4.14 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.28: * HD2 PRO 43 + HA PRO 43 OK 28 28 100 100 4.1-4.1 3.6=100 HD3 PRO 37 - HA PRO 43 far 0 42 0 - 7.2-9.4 HD2 PRO 37 - HA PRO 43 far 0 42 0 - 8.3-9.9 Violated in 0 structures by 0.00 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 - 6.4-8.8 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 3.0-3.0 2.3=100 HB ILE 61 - HD3 PRO 46 far 0 99 0 - 7.7-9.1 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 - 7.1-9.2 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 7 assignments used, quality = 0.97: * HB2 LEU 79 + QD1 LEU 79 OK 97 99 100 98 2.0-2.3 3.1=94, 3.0/939=41, 4.0/586=25, 4.2/2203=13 HG2 ARG 78 - QD1 LEU 79 far 2 98 3 - 2.8-5.0 HG2 LYS 80 - QD1 LEU 79 far 0 67 0 - 4.7-7.6 QB ALA 92 - QD1 LEU 79 far 0 86 0 - 5.3-22.8 QB ALA 55 - QD1 LEU 79 far 0 95 0 - 6.4-9.7 HG2 LYS 77 - QD1 LEU 79 far 0 88 0 - 6.5-7.4 HB3 ARG 52 - QD1 LEU 79 far 0 100 0 - 8.7-11.6 Violated in 0 structures by 0.00 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 3.0-3.2 3.1=100 HG2 LYS 67 - QD1 LEU 79 far 0 57 0 - 5.3-10.2 HD2 LYS 76 - QD1 LEU 79 far 0 70 0 - 5.3-7.0 HB2 LEU 82 - QD1 LEU 79 far 0 98 0 - 5.8-8.1 HB2 ARG 52 - QD1 LEU 79 far 0 100 0 - 7.8-11.0 HG LEU 50 - QD1 LEU 79 far 0 80 0 - 9.9-12.9 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 2.0-3.2 3.1=100 HB3 LEU 45 - QD1 LEU 50 far 0 65 0 - 4.8-6.1 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 0 75 0 - 6.5-8.1 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 3 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 - 5.9-6.9 HB3 LEU 79 - QD1 LEU 50 far 0 81 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1343 from c13no.peaks (4.14, 0.95, 25.68 ppm; 4.05 A increased from 3.81 A): 1 out of 3 assignments used, quality = 0.82: * HA LEU 50 + QD1 LEU 50 OK 82 82 100 100 3.5-4.0 3.9=100 HB THR 64 - QD1 LEU 50 far 0 82 0 - 9.1-10.0 HA LYS 80 - QD1 LEU 50 far 0 77 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (4.14, 1.86, 41.90 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.95: * HA LEU 54 + HB3 LEU 54 OK 95 95 100 100 2.8-3.0 3.0=100 HA ALA 55 - HB3 LEU 54 far 0 97 0 - 4.3-5.1 HB THR 64 - HB3 LEU 66 far 0 85 0 - 6.5-7.9 HB THR 68 - HB3 LEU 66 far 0 85 0 - 6.5-7.0 HA LEU 50 - HB3 LEU 66 far 0 87 0 - 8.1-9.5 HA LEU 54 - HB3 LEU 66 far 0 86 0 - 9.3-11.2 HA LEU 50 - HB3 LEU 54 far 0 96 0 - 9.9-12.3 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 2 assignments used, quality = 0.94: HA LEU 54 + HB2 LEU 54 OK 89 89 100 100 2.5-2.9 3.0=100 HA ALA 55 + HB2 LEU 54 OK 42 92 50 91 3.8-4.3 2.1/1722=39, ~1569=29, ~1721=28, ~1638=27...(10) 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 9 assignments used, quality = 0.84: * HB3 LEU 54 + HA LEU 54 OK 84 84 100 100 2.8-3.0 3.0=100 HB3 ARG 94 - HA GLU 91 far 7 98 8 - 3.6-11.9 HB3 ARG 94 - HA GLU 93 far 0 66 0 - 4.0-6.2 HB2 ARG 78 - HA GLN 81 far 0 69 0 - 7.5-8.1 HB3 LYS 67 - HA GLU 93 far 0 32 0 - 7.6-35.4 HB2 ARG 78 - HA GLU 91 far 0 67 0 - 9.0-28.1 HB3 LEU 66 - HA LEU 54 far 0 87 0 - 9.3-11.2 HG3 ARG 71 - HA GLU 93 far 0 46 0 - 9.4-37.8 HB2 ARG 78 - HA GLU 93 far 0 39 0 - 9.7-30.4 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 2 assignments used, quality = 0.99: * HB2 LEU 54 + QD1 LEU 54 OK 99 99 100 100 2.1-2.4 3.1=100 HG3 LYS 76 - QD1 LEU 54 far 0 88 0 - 9.5-13.5 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 4 assignments used, quality = 0.98: * HB3 LEU 54 + QD1 LEU 54 OK 98 98 100 100 2.3-2.5 3.1=100 HB2 ARG 78 - QD1 LEU 54 far 0 67 0 - 7.3-11.1 HB3 HIS 75 - QD1 LEU 54 far 0 72 0 - 7.4-10.0 HB3 LEU 66 - QD1 LEU 54 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1354 from c13no.peaks (0.98, 4.15, 57.98 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.86: * QD1 LEU 54 + HA LEU 54 OK 86 86 100 99 2.3-3.8 3.9=99 HB2 ARG 58 - HA LEU 54 far 0 62 0 - 6.5-7.0 QD1 LEU 54 - HA GLU 93 far 0 65 0 - 8.9-34.4 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.86: * QD2 LEU 54 + HA LEU 54 OK 86 86 100 100 1.9-2.0 2517=100, 2.1/755=48, 2.1/1354=45, 803/3.6=23...(8) QD2 LEU 82 - HA GLN 81 far 0 80 0 - 4.0-5.7 QD2 LEU 82 - HA GLU 93 far 0 47 0 - 7.7-23.3 QD2 LEU 82 - HA GLU 91 far 0 78 0 - 9.0-21.7 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 2 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 - 7.5-14.5 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 2 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 - 8.4-14.9 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; 3.71 A increased from 3.30 A): 1 out of 1 assignment used, quality = 0.26: * QD2 LEU 82 + HA LEU 82 OK 26 26 100 99 2.0-3.6 4.1=76, 1683/3.0=60, 535/3.0=41, ~532=33...(9) Violated in 0 structures by 0.00 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 2.7-3.0 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 1 assignment used, quality = 0.00: HA ALA 96 + QD1 LEU 54 far 0 49 0 - 7.6-39.4 Violated in 20 structures by 24.65 A. 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 3.4-4.1 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 - 7.6-10.1 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 3.3-4.1 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 1 assignment used, quality = 0.77: * HA HIS 51 + HB3 HIS 51 OK 77 77 100 100 2.3-3.0 3.0=100 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 3 assignments used, quality = 0.88: * HB2 ARG 58 + HA ARG 58 OK 88 88 100 100 2.6-2.9 3.0=100 QD1 LEU 54 - HA ARG 58 far 0 60 0 - 7.7-9.4 HG LEU 66 - HA ARG 58 far 0 65 0 - 8.7-9.2 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 2.6-2.9 3.0=100 HA TYR 101 - HB2 ARG 58 far 0 68 0 - 8.4-64.9 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 3 assignments used, quality = 0.55: * HA ARG 58 + HB3 ARG 58 OK 55 55 100 100 2.8-2.8 3.0=100 HA TYR 101 - HB3 ARG 58 far 0 65 0 - 8.7-65.3 HA LEU 45 - HB3 ARG 58 far 0 72 0 - 8.8-10.4 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 6 assignments used, quality = 0.64: * HA ARG 58 + HD2 ARG 58 OK 64 66 100 97 1.9-2.2 5.3=65, 3.0/2382=49, 811/2151=46, ~657=36...(7) HA ARG 58 - HD2 ARG 52 far 2 46 5 - 5.1-8.2 HA MET 98 - HD2 ARG 94 far 0 86 0 - 5.8-16.5 HA LEU 45 - HD2 ARG 58 far 0 99 0 - 6.8-8.7 HA LEU 45 - HD2 ARG 52 far 0 78 0 - 8.4-10.7 HA TYR 101 - HD2 ARG 58 far 0 97 0 - 8.8-67.8 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 3 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 - 4.4-4.5 HB2 HIS 69 - HA TYR 59 far 0 86 0 - 8.3-9.6 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 - 6.2-7.1 HB3 TYR 59 - HB3 PHE 60 far 0 100 0 - 6.9-7.2 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 16 assignments used, quality = 0.96: * HA LYS 67 + HB3 LYS 67 OK 96 96 100 100 2.5-3.0 3.0=100 HA SER 63 - HB3 LYS 67 far 0 71 0 - 4.2-5.6 HB3 SER 63 - HB3 LYS 67 far 0 100 0 - 4.2-6.1 HA THR 68 - HB3 LYS 67 far 0 65 0 - 4.2-5.6 HA LYS 67 - HB3 LYS 76 far 0 62 0 - 4.3-8.5 HB3 SER 63 - HB3 LYS 76 far 0 68 0 - 5.6-11.7 HA SER 63 - HB3 LYS 76 far 0 41 0 - 6.4-12.5 HB3 SER 63 - HB2 LYS 80 far 0 75 0 - 7.2-13.6 HA PHE 70 - HB3 LYS 76 far 0 50 0 - 7.4-10.2 HB3 SER 63 - HB3 LYS 80 far 0 75 0 - 7.7-14.6 HA PHE 70 - HB3 LYS 67 far 0 83 0 - 8.0-8.3 HA SER 63 - HB2 LYS 80 far 0 46 0 - 8.1-14.8 HA LYS 67 - HB2 LYS 80 far 0 69 0 - 8.7-11.8 HA THR 68 - HB3 LYS 76 far 0 37 0 - 8.9-10.6 HA SER 63 - HB3 LYS 80 far 0 46 0 - 9.5-16.0 HA LYS 67 - HB3 LYS 77 far 0 86 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1416 from c13no.peaks (3.83, 3.85, 66.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * HA THR 64 + HA THR 64 OK 75 75 - 100 Peak 1417 from c13no.peaks (1.20, 1.19, 21.85 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1418 from c13no.peaks (2.56, 2.56, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB2 HIS 69 + HB2 HIS 69 OK 89 89 - 100 Peak 1419 from c13no.peaks (2.56, 2.96, 27.30 ppm; 3.70 A): 1 out of 2 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 - 6.3-6.9 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 1 assignment used, quality = 0.56: * HD3 ARG 71 + HG2 ARG 71 OK 56 56 100 100 2.5-3.0 2.8=100 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 3 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 - 8.7-9.6 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 6 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 0 43 0 - 4.9-5.8 HA ARG 71 - HB3 SER 72 far 0 43 0 - 5.0-6.6 HB3 SER 100 - HB2 SER 72 far 0 59 0 - 5.0-51.6 HB3 SER 100 - HB3 SER 72 far 0 60 0 - 6.1-50.8 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 9 assignments used, quality = 0.44: * HD3 LYS 73 + HB3 LYS 73 OK 44 100 100 44 2.0-2.3 3.8=27, 2699/3.0=16, 3.0/645=5, ~2282=3 HD3 LYS 73 - HB3 LYS 76 far 0 95 0 - 4.8-9.0 HG LEU 82 - HB3 LYS 80 far 0 59 0 - 5.9-6.5 HG LEU 82 - HB2 LYS 80 far 0 59 0 - 6.0-6.4 HB3 LEU 82 - HB3 LYS 80 far 0 72 0 - 6.7-8.2 HB3 LEU 82 - HB2 LYS 80 far 0 72 0 - 6.9-8.5 HD3 LYS 73 - HB2 LYS 80 far 0 84 0 - 7.4-12.0 HD3 LYS 73 - HB3 LYS 80 far 0 84 0 - 7.8-13.5 HG LEU 82 - HB3 LYS 76 far 0 70 0 - 8.7-9.8 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 2.6-2.7 4.2=100 HA LYS 77 - HG3 LYS 73 far 0 100 0 - 8.0-8.7 HA3 GLY 97 - HG3 LYS 73 far 0 80 0 - 9.1-38.6 Violated in 0 structures by 0.00 A. Peak 1440 from c13no.peaks (1.91, 4.03, 59.78 ppm; 3.11 A increased from 2.93 A): 1 out of 9 assignments used, quality = 0.99: * HB3 LYS 73 + HA LYS 73 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LYS 76 - HA LYS 73 poor 20 94 33 65 3.1-5.2 3.7/1537=29, 3.8/2682=24, 2577=11, 3.0/2282=10...(7) HB3 LYS 67 - HA LYS 73 far 0 87 0 - 5.3-10.3 HB3 LYS 77 - HA LYS 73 far 0 99 0 - 5.3-6.3 HB3 HIS 75 - HA LYS 73 far 0 75 0 - 5.9-6.6 HB2 LYS 80 - HA LYS 73 far 0 98 0 - 6.8-8.5 HB3 LYS 80 - HA LYS 73 far 0 98 0 - 7.1-10.1 HB2 ARG 78 - HA LYS 73 far 0 80 0 - 8.2-9.2 HB3 GLU 85 - HA LYS 73 far 0 97 0 - 9.2-20.2 Violated in 0 structures by 0.00 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 2.3-2.9 3.0=100 HB2 HIS 75 - HD2 LYS 76 poor 19 72 40 67 3.2-6.4 2028/6.1=22, 6.5/1447=18, 2457/3.0=18, 835/6.3=10...(9) HE3 LYS 67 - HD2 LYS 76 poor 17 85 20 - 2.2-9.3 HE3 LYS 80 - HD2 LYS 76 far 9 87 10 - 3.7-9.6 HG SER 63 - HD2 LYS 76 far 5 72 8 - 4.2-11.3 HD2 ARG 94 - HD2 LYS 76 far 0 70 0 - 8.1-35.9 HB3 HIS 69 - HD2 LYS 76 far 0 44 0 - 8.4-10.9 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, 170/3.0=86, 169/3.0=83, ~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 2.2-3.0 3.0=100 HB2 LYS 80 - HA LYS 76 far 0 41 0 - 4.3-5.5 HB2 ARG 78 - HA LYS 76 far 0 78 0 - 4.6-5.0 HB3 LYS 80 - HA LYS 76 far 0 41 0 - 4.8-7.2 HB3 GLU 85 - HA LYS 76 far 0 64 0 - 5.3-17.3 HB3 LYS 77 - HA LYS 76 far 0 55 0 - 5.5-5.7 HB3 HIS 75 - HA LYS 76 far 0 79 0 - 5.5-5.7 HB3 LYS 67 - HA LYS 76 far 0 75 0 - 6.3-9.5 HB3 LEU 66 - HA LYS 76 far 0 59 0 - 6.7-10.6 HB3 LYS 73 - HA LYS 76 far 0 49 0 - 6.9-8.4 HB3 LEU 54 - HA LYS 76 far 0 43 0 - 8.7-12.4 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; 4.45 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.69: HA LYS 73 + HD3 LYS 73 OK 69 72 100 97 3.0-4.3 5.0=71, 3.0/1436=70, 2282/3.0=40, ~408=26 HA LYS 77 - HD3 LYS 73 far 0 72 0 - 6.5-9.3 HA3 GLY 97 - HD3 LYS 73 far 0 52 0 - 9.2-36.5 Violated in 0 structures by 0.00 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 - 2.8-10.3 HA LYS 80 + HB2 GLU 85 far 0 99 0 - 5.4-11.4 HA GLU 91 + HB2 GLU 85 far 0 99 0 - 7.7-17.7 HA ARG 78 + HB2 GLU 85 far 0 97 0 - 8.0-14.6 Violated in 19 structures by 2.97 A. Peak 1458 from c13no.peaks (1.42, 4.13, 57.73 ppm; 3.88 A increased from 3.45 A): 1 out of 8 assignments used, quality = 0.51: HG2 ARG 78 + HA ARG 78 OK 51 51 100 100 2.7-3.8 3.8=100 HG2 LYS 77 - HA ARG 78 far 0 56 0 - 5.8-6.5 HB2 LEU 79 - HA ARG 78 far 0 33 0 - 6.1-6.6 HG2 ARG 78 - HA GLU 91 far 0 62 0 - 6.9-29.9 HG2 LYS 77 - HA GLN 81 far 0 52 0 - 7.3-8.9 HG2 ARG 78 - HA GLN 81 far 0 47 0 - 7.7-9.4 HB2 LEU 79 - HA GLN 81 far 0 30 0 - 8.0-8.5 HG2 LYS 77 - HA GLU 91 far 0 68 0 - 8.6-25.6 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (4.13, 3.46, 43.16 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.68: * HA ARG 78 + HD2 ARG 78 OK 68 68 100 100 2.0-3.9 2521=95, 2522/1.8=74, 3.0/2199=37, 2523/3.0=28...(9) HA HIS 75 - HD2 ARG 78 far 0 47 0 - 5.1-6.3 HA GLN 81 - HD2 ARG 78 far 0 66 0 - 6.5-9.2 HA LYS 80 - HD2 ARG 78 far 0 72 0 - 6.7-9.9 HA GLU 91 - HD2 ARG 78 far 0 71 0 - 7.4-29.0 Violated in 1 structures by 0.01 A. Peak 1460 from c13no.peaks (4.13, 3.20, 43.16 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.68: * HA ARG 78 + HD3 ARG 78 OK 68 68 100 100 2.0-3.9 2522=87, 1459/1.8=78, 2523/3.0=30, ~2199=29...(9) HA HIS 75 - HD3 ARG 78 far 0 47 0 - 5.1-6.3 HA GLU 91 - HD3 ARG 78 far 0 71 0 - 6.1-28.1 HA GLN 81 - HD3 ARG 78 far 0 66 0 - 6.9-9.6 HA LYS 80 - HD3 ARG 78 far 0 72 0 - 8.2-10.1 Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.72: * HG3 ARG 78 + HD2 ARG 78 OK 72 72 100 100 2.3-3.0 3.0=100 HB3 GLU 91 - HD2 ARG 78 far 0 71 0 - 4.8-30.3 HB3 GLU 90 - HD2 ARG 78 far 0 73 0 - 8.5-25.1 HB2 GLU 85 - HD2 ARG 78 far 0 74 0 - 9.3-16.8 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 0 assignments used, quality = 0.00: Peak 1465 from c13no.peaks (3.46, 1.44, 27.02 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: * HD2 ARG 78 + HG2 ARG 78 OK 98 98 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1466 from c13no.peaks (1.44, 1.44, 27.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HG2 ARG 78 + HG2 ARG 78 OK 97 97 - 100 Peak 1467 from c13no.peaks (4.13, 4.13, 58.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * HA LYS 80 + HA LYS 80 OK 84 84 - 100 Peak 1468 from c13no.peaks (2.99, 2.98, 42.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 HE3 LYS 67 + HE3 LYS 67 OK 86 86 - 100 HE3 LYS 76 + HE3 LYS 76 OK 58 58 - 100 Peak 1472 from c13no.peaks (4.15, 2.25, 29.01 ppm; 3.53 A): 1 out of 3 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 7 44 73 20 2.2-4.3 2589=9, 2427/3.9=7, 586/3.0=4, 2214/3.0=1 HA LYS 80 - HB3 GLN 81 far 0 52 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (4.40, 4.40, 59.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA SER 83 + HA SER 83 OK 99 99 - 100 Peak 1474 from c13no.peaks (2.02, 2.02, 27.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 HG3 ARG 78 + HG3 ARG 78 OK 99 99 - 100 Peak 1475 from c13no.peaks (4.45, 4.45, 58.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 99 99 - 100 HA SER 88 + HA SER 88 OK 48 48 - 100 Peak 1476 from c13no.peaks (3.07, 3.07, 40.32 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: * HB3 PHE 41 + HB3 PHE 41 OK 63 63 - 100 Peak 1477 from c13no.peaks (4.63, 4.63, 53.76 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 1479 from c13no.peaks (3.29, 2.69, 29.89 ppm; 3.54 A): 1 out of 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 1 assignment used, quality = 0.78: * HA HIS 51 + HB2 HIS 51 OK 78 78 100 100 2.3-3.0 3.0=100 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 2.7-3.9 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 2.6-3.9 4.0=100 H ILE 61 - HB2 HIS 51 lone 1 86 88 1 4.5-5.9 H ASN 65 - HB2 HIS 51 far 0 65 0 - 5.2-6.0 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 2.7-3.9 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 2.7-3.9 4.0=100 H ILE 61 - HB3 HIS 51 far 10 84 13 - 4.0-6.3 H ASN 65 - HB3 HIS 51 far 5 63 8 - 5.4-6.0 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): 2 out of 6 assignments used, quality = 0.60: HB3 ARG 71 + HA PHE 70 OK 48 75 73 89 4.4-5.9 2620=52, 6.6/1512=29, 4.7/627=26, 635/3.6=21...(9) * HB3 HIS 75 + HA PHE 70 OK 23 56 43 95 4.1-5.9 1507/3.0=52, ~1506=48, 4.0/2456=46, 1.8/2619=41 HG3 ARG 71 - HA PHE 70 poor 19 49 43 93 4.3-5.8 1603/3.6=52, 3.0/2620=35, 7.2=24, 5.2/627=23...(11) HB3 LEU 66 - HA PHE 70 far 0 76 0 - 6.5-8.9 HB3 LEU 54 - HA PHE 70 far 0 70 0 - 7.2-9.8 HB3 LYS 67 - HA PHE 70 far 0 45 0 - 8.0-8.3 Violated in 5 structures by 0.04 A. Peak 1505 from c13no.peaks (2.98, 3.81, 57.10 ppm; 4.82 A increased from 4.29 A): 2 out of 4 assignments used, quality = 0.74: HB3 HIS 69 + HA PHE 70 OK 53 54 100 98 4.3-4.6 4.0/2454=54, ~246=53, 6.1=50, 4.0/1514=49...(7) HB2 HIS 75 + HA PHE 70 OK 43 73 60 99 4.3-5.5 1506/3.0=77, 202/2456=54, 2619=53, ~2453=46...(7) HE3 LYS 67 - HA PHE 70 far 0 76 0 - 6.6-10.8 HE3 LYS 76 - HA PHE 70 far 0 72 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (2.97, 3.11, 37.33 ppm; 4.06 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.90: HB2 HIS 75 + HB3 PHE 70 OK 90 98 100 92 3.8-4.1 202/201=60, 1.8/1507=51, 2619/3.0=36, 629/7.6=15...(6) HE3 LYS 67 - HB3 PHE 70 far 7 94 8 - 3.6-8.4 HB3 HIS 69 - HB3 PHE 70 far 2 89 3 - 4.6-4.9 HE3 LYS 76 - HB3 PHE 70 far 0 98 0 - 6.7-8.2 HG SER 63 - HB3 PHE 70 far 0 98 0 - 7.2-10.6 HE3 LYS 80 - HB3 PHE 70 far 0 84 0 - 9.1-14.1 Violated in 2 structures by 0.00 A. Peak 1507 from c13no.peaks (1.88, 3.11, 37.33 ppm; 5.02 A increased from 4.46 A): 1 out of 7 assignments used, quality = 0.92: HB3 HIS 75 + HB3 PHE 70 OK 92 92 100 100 4.4-5.1 1.8/1506=97, 4.0/201=78, ~2619=44, 2620/3.0=30 HB3 ARG 71 - HB3 PHE 70 far 14 91 15 - 5.6-6.6 HB3 LYS 67 - HB3 PHE 70 far 10 83 13 - 5.3-5.9 HB3 LYS 76 - HB3 PHE 70 far 9 72 13 - 4.6-7.9 HB3 LEU 66 - HB3 PHE 70 far 7 93 8 - 4.8-7.6 HB3 LEU 54 - HB3 PHE 70 far 0 81 0 - 8.4-10.1 HB2 ARG 78 - HB3 PHE 70 far 0 89 0 - 8.6-10.0 Violated in 5 structures by 0.02 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 2.3-2.3 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 3.0-4.1 643=100, 1567/237=65, 645/491=33, 1495/6.8=21...(13) Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (7.59, 3.11, 37.33 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: H HIS 69 + HB3 PHE 70 OK 97 97 100 100 4.5-4.6 491=85, 244/237=67, 645/643=50, 1514/3.0=49...(10) * QE PHE 70 + HB3 PHE 70 OK 69 69 100 100 4.4-4.4 4.4=100 H LYS 80 - HB3 PHE 70 far 0 94 0 - 9.9-10.9 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 99 2.3-2.5 237=90, 243/2.4=55, 1567/643=40, 487/491=35...(11) H THR 64 - HB3 PHE 70 far 0 92 0 - 9.5-10.2 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 1.9-2.6 3.7=78, 243/3.0=42, ~237=24, 173/296=23...(12) 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 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (7.60, 3.81, 57.10 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.67: H HIS 69 + HA PHE 70 OK 67 67 100 100 5.0-5.1 244/3.0=87, 645/3.6=76, 491/3.0=63, 6.4=55...(10) Reference assignment not found: QE PHE 70 - HA PHE 70 Violated in 0 structures by 0.00 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 2.5-3.0 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 2.3-2.5 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 = 0.74: * HB2 CYS 56 + HB3 ARG 58 OK 74 75 100 100 3.6-4.7 1522/1.8=75, ~2023=70, 2479/3.0=57, ~2021=57...(11) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (2.64, 0.97, 36.36 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.79: * HB2 CYS 56 + HB2 ARG 58 OK 79 79 100 100 2.8-3.3 1521/1.8=86, 2479/3.0=62, 1.8/2023=62, ~2021=62...(10) 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 2.6-3.6 2475/1.8=80, 2.2/278=69, 663/4.0=57, 156=56...(10) 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 2.8-3.3 4.0=100 H LEU 50 - HB3 ARG 58 far 0 62 0 - 9.9-11.4 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 2.4-2.6 4.4=95, 811/3.0=83, 816/1.8=83, 1920/3.0=60...(13) HE1 HIS 69 - HB3 ARG 58 far 0 66 0 - 5.7-7.3 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 2.3-2.5 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): 1 out of 2 assignments used, quality = 0.80: * H TYR 59 + HB2 ARG 58 OK 80 80 100 100 3.8-3.9 4.4=100 HE1 HIS 69 - HB2 ARG 58 poor 16 71 38 59 5.0-6.5 2010/2023=35, 48/1530=32, 323/2234=8 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 3.9-4.8 2.2/156=96, 1530/1.8=80, 278=76, ~277=72...(7) 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 4.8-5.3 2.2/277=94, 1529/1.8=84, ~156=80, ~1523=68...(7) Violated in 0 structures by 0.00 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): 1 out of 3 assignments used, quality = 0.88: * HA GLU 40 + HG3 GLU 40 OK 88 88 100 100 2.1-3.9 3.9=100 HA ALA 39 - HG3 GLU 40 far 6 64 10 - 3.9-7.2 HA PRO 43 - HG3 GLU 40 far 0 93 0 - 7.9-12.4 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 5 assignments used, quality = 0.00: HA TYR 87 + HB3 GLU 90 far 0 62 0 - 5.7-9.1 HA GLU 85 + HB3 GLU 91 far 0 85 0 - 7.0-19.1 HA TYR 87 + HB3 GLU 93 far 0 96 0 - 7.6-15.0 HA GLU 85 + HB3 GLU 90 far 0 61 0 - 8.2-14.8 HA TYR 87 + HB3 GLU 91 far 0 85 0 - 9.0-13.7 Violated in 20 structures by 3.14 A. Peak 1535 from c13no.peaks (4.60, 2.32, 36.38 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 99 100 100 2.0-3.7 3.9=100 HA TYR 87 - HG3 GLU 85 far 2 93 3 - 3.4-9.6 HA TYR 87 - HG2 GLU 93 far 0 65 0 - 6.0-17.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (4.17, 2.30, 36.38 ppm; 3.53 A increased from 3.32 A): 1 out of 5 assignments used, quality = 0.89: * HA GLU 93 + HG2 GLU 93 OK 89 90 100 99 2.8-3.6 234=97, 3.0/570=45, ~295=20, 3.6/180=18...(8) HA GLN 81 - HG3 GLU 85 far 4 71 5 - 3.7-9.3 HA GLU 91 - HG2 GLU 93 far 1 58 3 - 3.4-10.7 HA GLU 91 - HG3 GLU 85 far 0 59 0 - 6.2-19.3 HA GLN 81 - HG2 GLU 93 far 0 69 0 - 7.4-27.0 Violated in 1 structures by 0.00 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: HB2 SER 100 + HG2 GLU 93 far 0 49 0 - 8.9-24.1 HA3 GLY 99 + HG2 GLU 93 far 0 88 0 - 9.9-20.7 Violated in 20 structures by 11.92 A. Peak 1538 from c13no.peaks (4.17, 2.05, 30.29 ppm; 3.18 A increased from 3.00 A): 2 out of 9 assignments used, quality = 0.98: HA GLU 93 + HB3 GLU 93 OK 96 96 100 100 2.2-3.0 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 - 3.6-8.2 HA GLU 91 - HB3 GLU 93 far 0 62 0 - 4.7-9.3 HA GLU 91 - HB3 GLU 90 far 0 36 0 - 5.1-5.7 HA GLU 93 - HB3 GLU 90 far 0 63 0 - 7.2-9.8 HA GLN 81 - HB3 GLU 93 far 0 74 0 - 7.8-25.5 HA GLN 81 - HB3 GLU 90 far 0 44 0 - 8.5-18.0 HA GLN 81 - HB3 GLU 91 far 0 63 0 - 9.9-23.7 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): 1 out of 2 assignments used, quality = 0.82: * HB3 ASN 65 + HA ASN 65 OK 82 82 100 100 3.0-3.0 3.0=100 HA LEU 66 - HA ASN 65 far 0 52 0 - 4.7-4.7 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 0 55 0 - 4.4-7.5 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 2.2-2.8 3.0=100 HA TYR 87 - HB3 GLU 85 poor 11 56 20 - 4.2-8.8 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 3 assignments used, quality = 0.62: * H ALA 39 + QB ALA 39 OK 62 62 100 100 2.1-2.8 2.9=100 H PHE 70 - QB ALA 55 far 0 41 0 - 6.3-7.9 H GLY 49 - QB ALA 39 far 0 74 0 - 7.3-11.6 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 1 assignment used, quality = 0.83: * H GLU 40 + QB ALA 39 OK 83 83 100 100 1.7-3.5 273=94, 2315/2.1=64, 276/2.9=48, 3.0/280=41...(10) Violated in 1 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 0 assignments used, quality = 0.00: Reference assignment not found: HB3 PRO 46 - QG2 ILE 61 Peak 1568 from c13no.peaks (2.89, 1.03, 18.25 ppm; 4.56 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 65 + QG2 ILE 61 OK 98 98 100 100 4.2-4.4 2533/3.2=61, 3.5/1573=60, 1523/4.4=59, 1587/3.2=57...(18) HA LEU 66 - QG2 ILE 61 far 0 67 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (7.15, 1.03, 18.25 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.98: * HD22 ASN 65 + QG2 ILE 61 OK 98 98 100 100 4.0-4.3 1.7/1575=70, 2158/196=69, 1059=62, 3.5/1568=56...(14) QD PHE 41 - QG2 ILE 61 far 0 99 0 - 7.5-9.3 Violated in 0 structures by 0.00 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 3.6-3.9 4.4=74, 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; 4.77 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.96: * HD21 ASN 65 + QG2 ILE 61 OK 96 96 100 100 3.7-4.5 1.7/1573=87, 2164/196=76, 1592/3.2=64, 1050=64...(14) H CYS 53 - QG2 ILE 61 far 0 97 0 - 7.9-8.9 H ARG 52 - QG2 ILE 61 far 0 78 0 - 8.3-9.2 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 2.1-2.3 453=85, 1579/2.1=53, 456/3.2=41, 462/3.1=37...(15) H ASN 65 - QG2 ILE 61 far 0 84 0 - 5.6-6.0 H HIS 51 - QG2 ILE 61 far 0 100 0 - 6.8-7.7 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 3.9-4.3 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 3.6-3.7 454=91, 1576/2.1=79, 456/3.0=56, 460/3.0=50...(13) H ASN 65 - HB ILE 61 far 0 50 0 - 6.7-7.0 H HIS 51 - HB ILE 61 far 0 77 0 - 7.5-8.9 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 2.6-3.2 2159/2.1=77, 3.8/1591=59, 466/460=45, 2.9/1583=40...(11) 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 3.5-3.6 4.1=100 HA2 GLY 49 - HG12 ILE 61 far 0 87 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (4.09, 1.49, 27.61 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 62 + HG12 ILE 61 OK 100 100 100 100 3.8-4.2 2.9/1591=73, 2.9/1581=68, 2637/2.1=50, ~883=49...(14) HA2 GLY 47 + HG12 ILE 61 OK 58 98 65 91 4.3-5.8 2633/3.2=66, 2555/4.1=63, 2160/2.1=30 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 1 assignment used, quality = 0.00: HA ASN 65 + HG12 ILE 61 far 0 60 0 - 5.7-6.9 Violated in 20 structures by 1.21 A. Peak 1585 from c13no.peaks (7.16, 1.49, 27.61 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.88: * HD22 ASN 65 + HG12 ILE 61 OK 88 88 100 100 1.9-4.4 1.7/1592=85, 1060/2.1=81, 1057/1.8=73, 1573/3.2=69...(16) QD PHE 41 - HG12 ILE 61 far 0 100 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (8.80, 1.49, 27.61 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.6-3.5 460=83, 456/1.8=76, 1576/3.2=65, 462/2.1=64...(14) H ASN 65 + HG12 ILE 61 OK 56 70 93 85 3.9-4.8 3.9/2533=39, 422/1591=32, 417/1585=28, 5.4/1592=27...(7) H HIS 51 - HG12 ILE 61 far 0 98 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.89, 1.33, 27.56 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASN 65 + HG13 ILE 61 OK 98 98 100 100 3.0-3.7 2533/1.8=85, 1568/3.2=68, 3.5/1593=61, 1523/883=61...(18) HA LEU 66 - HG13 ILE 61 far 0 67 0 - 7.3-8.0 HB3 ASP 74 - HG2 ARG 94 far 0 94 0 - 8.8-37.2 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 2.1-3.2 1.7/1593=91, 1585/1.8=85, ~1051=75, ~2164=73...(14) QD PHE 41 - HG13 ILE 61 far 0 94 0 - 9.9-12.5 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 2.3-2.9 456=76, 1579/3.0=53, 460/1.8=53, 462/2.1=50...(14) H HIS 51 - HG13 ILE 61 far 0 77 0 - 7.8-9.7 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 2.2-2.6 1574/3.2=65, 884=63, 1594/1.8=61, 2163/2.1=58...(18) 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 1.9-3.9 2164/2.1=82, 1593/1.8=75, 1.7/1585=74, ~2158=62...(14) H ARG 52 - HG12 ILE 61 far 0 65 0 - 9.7-10.3 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 1.9-2.9 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 - 9.5-11.2 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 2.2-3.9 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 2.3-3.0 3.0=100 HB3 SER 100 - HB2 ARG 71 far 0 65 0 - 7.7-54.7 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 2.3-3.9 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 2 assignments used, quality = 0.90: * HG3 ARG 71 + HB2 ARG 71 OK 72 73 100 99 2.5-2.9 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 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 2.6-3.8 3.9=96, 3.0/1602=54, ~1603=36, ~452=27...(10) HB3 SER 100 - HG2 ARG 71 far 0 62 0 - 9.0-55.1 Violated in 0 structures by 0.00 A. Peak 1602 from c13no.peaks (7.20, 1.70, 27.93 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.71: * H ARG 71 + HG2 ARG 71 OK 71 71 100 100 2.3-4.1 642=96, 1603/1.8=78, 3.0/1601=66, 647/2.8=54...(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 1.9-2.8 642/1.8=77, 4.9=59, 647/2.8=53, 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 4 assignments used, quality = 0.67: * HG2 ARG 71 + HB2 ARG 71 OK 67 67 100 100 2.3-3.0 3.0=100 HD3 LYS 76 - HB2 ARG 71 far 0 66 0 - 5.2-9.2 HD3 LYS 67 - HB2 ARG 71 far 0 73 0 - 6.4-9.9 HG3 LYS 76 - HB2 ARG 71 far 0 51 0 - 6.7-10.9 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; 4.68 A increased from 4.16 A): 1 out of 1 assignment used, quality = 0.92: * H LEU 54 + HG LEU 54 OK 92 92 100 100 2.6-4.5 393/2.9=74, 5.2=72, 3.0/755=70, ~2517=57...(9) Violated in 0 structures by 0.00 A. Peak 1610 from c13no.peaks (0.95, 3.07, 40.32 ppm; 4.62 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.63: * QD1 LEU 50 + HB3 PHE 41 OK 63 63 100 100 2.7-4.6 2510/2.4=81, 2.1/1611=79, ~2507=47, 2107=46...(7) Violated in 1 structures by 0.00 A. Peak 1611 from c13no.peaks (0.80, 3.07, 40.32 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.77: * QD2 LEU 50 + HB3 PHE 41 OK 77 77 100 100 2.1-4.5 2384=79, 2.1/1610=70, 2507/2.4=63, ~125=51...(6) Violated in 1 structures by 0.00 A. Peak 1612 from c13no.peaks (4.27, 3.07, 40.32 ppm; 4.73 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.46: HA GLU 40 + HB3 PHE 41 OK 46 46 100 99 4.5-4.7 931/4.0=72, 3.0/1618=69, 5.6=60, ~124=42...(8) HA PRO 43 - HB3 PHE 41 far 0 78 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (4.62, 3.07, 40.32 ppm; 4.80 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 44 + HB3 PHE 41 far 0 69 0 - 9.6-10.9 Violated in 20 structures by 5.85 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 - 8.1-10.7 Violated in 20 structures by 5.00 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; 4.58 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.68: * QE PHE 41 + HB3 PHE 41 OK 68 68 100 100 4.4-4.5 4.4=100 H LEU 50 - HB3 PHE 41 far 10 77 13 - 4.9-7.7 HZ PHE 41 - HB3 PHE 41 far 0 72 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (8.10, 3.07, 40.32 ppm; 3.42 A increased from 3.04 A): 2 out of 3 assignments used, quality = 0.91: * H PHE 41 + HB3 PHE 41 OK 76 78 100 98 3.1-3.4 930=81, 935/2.4=42, 931/1612=31, 4.6/500=27...(10) H ASP 42 + HB3 PHE 41 OK 60 62 100 97 2.1-3.4 500=59, 496/3.0=52, 505/2.4=37, 4.6/930=27...(12) H GLY 48 - HB3 PHE 41 far 0 62 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (8.21, 3.07, 40.32 ppm; 4.56 A increased from 4.29 A): 1 out of 1 assignment used, quality = 0.72: H GLU 40 + HB3 PHE 41 OK 72 73 100 98 3.9-4.6 3.0/1612=62, 4.6/930=51, 1533/6.2=35, 277/6.2=34...(10) Violated in 3 structures by 0.00 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 2.5-3.1 4.3=98, 798/4.0=54, 2.9/1721=53, 2134/2.9=53...(10) HE1 HIS 69 - HB3 LEU 54 far 0 63 0 - 6.7-10.4 H ALA 55 - HB3 LEU 66 far 0 92 0 - 8.3-10.9 HE1 HIS 69 - HB3 LEU 66 far 0 55 0 - 8.9-10.3 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 2.1-2.4 4.0=100 H LEU 54 - HB3 LEU 66 far 0 83 0 - 6.6-9.0 H GLY 47 - HB3 LEU 66 far 0 82 0 - 8.8-13.9 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 3.1-3.6 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 1 assignment used, quality = 0.61: * H LYS 67 + HB3 LEU 66 OK 61 61 100 100 2.2-3.9 4.2=100 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 4 assignments used, quality = 0.84: * H LEU 66 + HB3 LEU 66 OK 84 84 100 100 2.3-3.4 4.1=100 H ARG 58 - HB3 LEU 54 far 0 98 0 - 6.4-6.9 H LEU 50 - HB3 LEU 66 far 0 56 0 - 7.5-9.8 H ARG 58 - HB3 LEU 66 far 0 98 0 - 8.1-10.0 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 8 assignments used, quality = 1.00: * HA SER 63 + HB3 LEU 66 OK 98 98 100 100 2.2-3.8 1965=100, 1966/1.8=71, 716/712=57, 1967/3.0=55...(10) HA LYS 67 + HB3 LEU 66 OK 65 86 78 98 3.8-5.6 ~567=40, 6.0=31, 3.0/562=30, ~570=25...(18) HB3 SER 63 + HB3 LEU 66 OK 35 67 55 96 4.1-6.4 3.0/1965=66, ~1966=37, ~1646=29, ~1967=26...(11) HA PHE 70 - HB3 LEU 66 far 0 96 0 - 6.5-8.9 HA PHE 70 - HB3 LEU 54 far 0 97 0 - 7.2-9.8 HA THR 68 - HB3 LEU 66 far 0 98 0 - 7.3-8.3 HD2 PRO 46 - HB3 LEU 66 far 0 56 0 - 9.2-12.6 HA3 GLY 48 - HB3 LEU 66 far 0 76 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (3.79, 2.85, 58.03 ppm; 4.96 A increased from 4.67 A): 2 out of 6 assignments used, quality = 0.99: HA LYS 67 + HA LEU 66 OK 96 97 100 100 4.8-4.9 5.4=79, ~564=47, ~714=47, 6.3/1163=44...(15) HA SER 63 + HA LEU 66 OK 86 86 100 100 5.0-5.3 716/3.0=85, 1965/3.0=76, 1966/3.0=69, 1967/3.7=60...(10) HA PHE 70 - HA LEU 66 far 0 92 0 - 6.0-7.5 HA THR 68 - HA LEU 66 far 0 82 0 - 6.4-6.5 HB3 SER 63 - HA LEU 66 far 0 94 0 - 6.8-7.7 HA3 GLY 99 - HA LEU 66 far 0 65 0 - 8.6-54.4 Violated in 0 structures by 0.00 A. Peak 1646 from c13no.peaks (3.81, 1.02, 41.87 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.98: * HA SER 63 + HB2 LEU 66 OK 97 97 100 100 2.2-3.8 1966=100, 1965/1.8=93, 1967/3.0=65, 716/713=63...(12) HA LYS 67 + HB2 LEU 66 OK 25 85 30 100 4.3-5.6 3.0/567=69, 6.0=41, ~570=32, 6.4/713=31...(18) HB3 SER 63 - HB2 LEU 66 poor 18 66 28 - 4.0-6.3 HA THR 68 - HB2 LEU 66 far 0 98 0 - 7.5-8.3 HA PHE 70 - HB2 LEU 66 far 0 96 0 - 8.0-9.3 HD2 PRO 46 - HB2 LEU 66 far 0 56 0 - 9.1-11.5 HA3 GLY 48 - HB2 LEU 66 far 0 75 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (3.81, 0.94, 26.69 ppm; 4.48 A increased from 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA SER 63 + HG LEU 66 OK 100 100 100 100 3.8-4.4 1967=96, 1965/3.0=76, 1966/3.0=67, 2383/2.1=59...(10) HA LYS 67 - HG LEU 66 far 9 90 10 - 4.5-6.6 HB3 SER 63 - HG LEU 66 far 0 70 0 - 5.6-6.9 HA PHE 70 - HG LEU 66 far 0 99 0 - 7.7-8.4 HA THR 68 - HG LEU 66 far 0 100 0 - 8.5-9.2 HA3 GLY 48 - HG LEU 66 far 0 80 0 - 9.4-12.1 HD2 PRO 46 - HG LEU 66 far 0 59 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (3.81, 0.28, 24.36 ppm; 4.72 A): 3 out of 8 assignments used, quality = 1.00: * HA SER 63 + QD1 LEU 66 OK 100 100 100 100 4.8-5.0 1967/2.1=82, 1965/3.1=80, 2383=76, 1966/3.1=71...(11) HA PHE 70 + QD1 LEU 66 OK 94 99 98 98 4.4-5.2 3.7/256=60, 1514/1910=48, 2454/182=47, 5.6/141=44...(7) HA LYS 67 + QD1 LEU 66 OK 90 90 100 100 3.4-4.9 3.0/1911=62, 5.4/1163=51, ~570=46, ~1540=43...(20) HA THR 68 - QD1 LEU 66 far 0 100 0 - 6.0-7.0 HB3 SER 63 - QD1 LEU 66 far 0 71 0 - 6.1-7.2 HA3 GLY 99 - QD1 LEU 66 far 0 99 0 - 8.1-44.1 HD2 PRO 46 - QD1 LEU 66 far 0 60 0 - 8.9-9.6 HA3 GLY 48 - QD1 LEU 66 far 0 81 0 - 9.7-11.4 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 3.9-4.1 722=85, 3.0/1163=77, 712/3.1=70, 713/3.1=67...(17) H ARG 58 - QD1 LEU 66 far 0 100 0 - 5.3-6.0 H LEU 50 - QD1 LEU 66 far 0 60 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 1650 from c13no.peaks (7.26, 1.02, 41.87 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.84: * H LEU 66 + HB2 LEU 66 OK 84 84 100 100 2.1-2.8 4.1=100 H LEU 50 - HB2 LEU 66 far 0 56 0 - 7.4-8.8 H ARG 58 - HB2 LEU 66 far 0 98 0 - 8.2-9.8 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 2.3-3.9 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 - 8.1-8.7 H LEU 50 - HA LEU 66 far 0 54 0 - 9.8-11.2 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 86 100 100 3.2-3.6 490=74, 1910/1163=67, 4.0/2176=59, 2.9/2178=47...(12) 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): 1 out of 5 assignments used, quality = 0.94: * HB3 LEU 66 + HB2 LEU 66 OK 94 94 100 100 1.8-1.8 1.8=100 HB3 LYS 67 - HB2 LEU 66 far 2 78 3 - 4.4-6.2 HB3 LYS 76 - HB2 LEU 66 far 0 66 0 - 6.1-13.7 HB3 LEU 54 - HB2 LEU 66 far 0 84 0 - 9.6-10.9 HB3 HIS 75 - HB2 LEU 66 far 0 88 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (3.71, 1.60, 41.44 ppm; 4.61 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.86: * HA LYS 76 + HB3 LEU 79 OK 86 88 100 97 2.9-4.4 2578/1.8=77, 2188/3.1=71, 589/4.0=57, ~2203=11 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.74: HA LYS 76 + HB2 LEU 79 OK 74 76 100 98 4.1-4.7 1656/1.8=80, 2188/3.1=73, 589/588=64, ~2203=11 Violated in 2 structures by 0.00 A. Peak 1658 from c13no.peaks (7.61, 1.60, 41.44 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.97: * H LYS 80 + HB3 LEU 79 OK 97 97 100 100 2.4-3.5 4.2=100 H LYS 76 - HB3 LEU 79 far 0 60 0 - 5.7-7.3 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 2.7-3.5 4.0=97, 1661/1.8=76, 1919/3.0=60, 2201/3.1=52...(12) H SER 83 - HB3 LEU 79 far 7 100 8 - 4.0-6.0 H LEU 82 - HB3 LEU 79 far 0 68 0 - 4.7-5.8 H SER 72 - HB3 LEU 79 far 0 70 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.61, 1.45, 41.44 ppm; 4.53 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.96: * H LYS 80 + HB2 LEU 79 OK 96 96 100 100 3.7-4.3 4.2=100 H LYS 76 - HB2 LEU 79 far 0 58 0 - 7.0-7.4 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 3 assignments used, quality = 0.86: * H LEU 79 + HB2 LEU 79 OK 86 86 100 100 3.0-3.6 4.0=94, 579/1.8=75, 1919/3.0=59, 2201/3.1=51...(12) H SER 83 - HB2 LEU 79 far 0 99 0 - 5.1-6.9 H LEU 82 - HB2 LEU 79 far 0 66 0 - 5.3-6.1 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 2.7-3.8 3.7=100 QE PHE 41 - HB2 LEU 50 far 0 100 0 - 6.2-8.9 HZ PHE 41 - HB2 LEU 50 far 0 99 0 - 8.6-11.2 Violated in 0 structures by 0.00 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 2.4-4.2 4.4=100 H ILE 61 - HB2 LEU 50 far 0 99 0 - 8.0-10.3 H ASN 65 - HB2 LEU 50 far 0 69 0 - 9.1-10.9 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 - 7.3-8.9 HZ PHE 41 - HB3 LEU 50 far 0 100 0 - 9.8-11.2 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 2.2-4.4 4.4=100 H ILE 61 - HB3 LEU 50 far 0 100 0 - 7.9-10.8 H ASN 65 - HB3 LEU 50 far 0 70 0 - 9.1-11.1 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 3.5-3.6 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 2.2-2.5 3.9=92, 785/3.0=49, 2672/3.1=46, 1579/3.1=42...(13) H LEU 45 - HB2 LEU 50 far 0 53 0 - 9.3-11.3 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 = 0.80: * H GLY 49 + HB3 LEU 45 OK 71 71 100 100 2.3-4.4 1670/1.8=68, 3.0/2097=65, 3.0/2096=65, 865=46...(10) H GLY 49 + HB2 LEU 50 OK 29 39 83 91 4.1-6.3 598/3.7=67, 7.0=34, 872/2.9=27, 7.6/431=25...(6) H THR 64 - HB2 LEU 50 far 0 34 0 - 8.0-9.6 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 2.7-4.9 3.0/1693=68, 1669/1.8=64, ~2097=63, ~2096=63...(12) 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 0 assignments used, quality = 0.00: 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 0 assignments used, quality = 0.00: 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; 5.50 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.37: * HA LEU 79 + HB2 LEU 82 OK 37 37 100 100 4.7-5.7 1679/1.8=95, 2175/1683=93, 2174/3.0=91, 2519/3.9=77 Violated in 1 structures by 0.01 A. Peak 1679 from c13no.peaks (3.87, 1.78, 42.90 ppm; 4.77 A increased from 4.49 A): 1 out of 1 assignment used, quality = 0.53: * HA LEU 79 + HB3 LEU 82 OK 53 53 100 99 3.7-4.9 2175/3.1=78, 2174/3.0=77, 2519/1685=63, 1678/1.8=62 Violated in 1 structures by 0.01 A. Peak 1680 from c13no.peaks (3.86, 0.91, 25.68 ppm; 4.37 A): 0 out of 4 assignments used, quality = 0.00: HD2 PRO 43 + QD1 LEU 50 far 0 68 0 - 6.8-8.1 HD3 PRO 37 + QD1 LEU 50 far 0 85 0 - 8.9-11.8 HD2 PRO 37 + QD1 LEU 50 far 0 85 0 - 8.9-11.9 HA THR 64 + QD1 LEU 50 far 0 82 0 - 9.7-10.5 Violated in 20 structures by 2.81 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 2.2-2.5 3.0=100 HB3 LEU 79 - HA LEU 82 far 0 46 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.74, 4.32, 56.11 ppm; 3.73 A increased from 3.32 A): 1 out of 1 assignment used, quality = 0.43: HG LEU 82 + HA LEU 82 OK 43 43 100 100 3.6-3.7 3.7=100 Reference assignment not found: HB3 LEU 82 - HA LEU 82 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (0.89, 1.62, 42.90 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.29: * QD2 LEU 82 + HB2 LEU 82 OK 29 33 100 90 2.1-3.1 3.1=78, 2527/3.0=31, 535/1684=24, 5.1/671=11 QD2 LEU 54 - HB2 LEU 82 far 0 37 0 - 9.5-16.4 Violated in 1 structures by 0.01 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 3.6-3.6 534=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 2.6-3.0 3.9=92, 534/1.8=71, 532/3.0=63, 2525/3.1=55...(9) 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 = 0.66: H GLY 49 + QD1 LEU 50 OK 66 80 100 83 2.1-4.4 863/4.5=49, 872/2.1=37, 6.9=24, 7.6/436=15...(6) H THR 64 - QD1 LEU 50 far 0 82 0 - 7.5-8.3 Violated in 1 structures by 0.00 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 1.7-1.9 2056=81, 2064/1.8=76, 2055/3.1=71, 1.8/2061=69...(10) 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 3.4-3.6 2056/1.8=90, 4.8=89, 2055/3.1=77, ~2061=66...(12) HB3 SER 63 - HB2 LEU 50 far 0 45 0 - 5.6-8.3 HA SER 63 - HB2 LEU 50 far 0 33 0 - 6.1-7.6 HD2 PRO 46 - HB2 LEU 50 far 0 43 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (3.20, 1.25, 42.81 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 46 + HB3 LEU 45 OK 100 100 100 100 4.5-4.7 4.8=100 HD3 ARG 58 - HB3 LEU 45 far 0 86 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (2.60, 1.25, 42.81 ppm; 5.24 A increased from 4.93 A): 2 out of 5 assignments used, quality = 0.97: * HB2 ASP 42 + HB3 LEU 45 OK 94 94 100 100 1.9-5.0 1996/3.1=89, ~1705=69, 1701/3.0=67, 1704=63...(7) HB3 TYR 59 + HB3 LEU 45 OK 42 60 70 100 4.9-6.2 1692/1.8=81, ~94=69, ~93=54, ~1779=50...(14) HB2 ASP 42 - HB2 LEU 50 far 0 39 0 - 7.8-11.0 HB3 TYR 59 - HB2 LEU 50 far 0 21 0 - 9.3-10.8 HB3 ASP 36 - HB2 LEU 50 far 0 45 0 - 9.5-16.1 Violated in 0 structures by 0.00 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 3.2-3.4 4.8=100 HD3 ARG 58 - HB2 LEU 45 far 0 86 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (2.60, 0.88, 42.81 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.59: HB3 TYR 59 + HB2 LEU 45 OK 59 59 100 100 3.2-4.5 2.5/94=90, ~93=55, ~1779=50, ~822=49...(14) ! HB2 ASP 42 - HB2 LEU 45 far 5 94 5 - 3.6-6.5 Violated in 0 structures by 0.00 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 3.1-4.7 2096/1.8=97, 2095/3.1=87, 3.0/867=82, ~2097=80...(11) HA ILE 61 - HB2 LEU 45 far 12 100 13 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (3.96, 1.25, 42.81 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 49 + HB3 LEU 45 OK 100 100 100 100 2.2-4.5 2096=97, 1.8/2097=88, 2095/3.1=77, 3.0/865=70...(11) HA2 GLY 49 - HB2 LEU 50 far 1 46 3 - 5.5-6.3 HA ILE 61 - HB2 LEU 50 far 0 45 0 - 6.6-9.3 HA ILE 61 - HB3 LEU 45 far 0 100 0 - 6.7-7.4 HB3 SER 83 - HB2 LEU 50 far 0 31 0 - 7.6-17.6 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (4.71, 3.09, 43.16 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 60 + HB3 PHE 60 OK 99 99 100 100 2.5-2.5 3.0=100 HA TYR 59 - HB3 PHE 60 far 0 100 0 - 5.6-5.7 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 - 9.2-10.0 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 = 0.91: HB2 ASN 65 + HB3 PHE 60 OK 87 88 100 99 2.6-3.7 108/2.5=82, ~2558=58, ~107=56, 1792/2270=26...(7) HB3 HIS 51 + HB3 PHE 60 OK 28 88 93 34 3.2-5.0 2707/1878=23, 880/879=14 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 3.0-3.0 3.0=100 HA TYR 59 + HB2 PHE 60 OK 90 100 100 90 4.4-4.5 5.7=44, 104/2.5=36, 3.6/304=33, 2641/1876=28...(8) Violated in 0 structures by 0.00 A. Peak 1701 from c13no.peaks (1.28, 2.61, 42.19 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.48: * HG LEU 45 + HB2 ASP 42 OK 48 48 100 100 3.2-4.7 2.1/2596=90, ~2597=65, ~1995=65, 3.0/1704=62...(8) HG2 ARG 52 - HB2 ASP 42 far 0 75 0 - 8.8-11.9 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 = 0.48: * HB3 LEU 45 + HB3 ASP 42 OK 48 48 100 100 3.1-3.4 1.8/1705=73, 3.1/2597=71, 1704/1.8=68, 3.9/791=52...(8) HB2 LEU 50 - HB3 ASP 42 far 0 89 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 1704 from c13no.peaks (1.22, 2.61, 42.19 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.58: * HB3 LEU 45 + HB2 ASP 42 OK 58 58 100 100 1.9-5.0 1703/1.8=89, 3.1/2596=82, 3.0/1701=71, ~1705=65...(7) HB2 LEU 50 - HB2 ASP 42 far 0 90 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (0.85, 2.39, 42.19 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.65: * HB2 LEU 45 + HB3 ASP 42 OK 65 65 100 100 4.5-4.9 1.8/1703=85, 3.1/2597=76, ~1704=57, 3.9/791=57...(9) Violated in 2 structures by 0.00 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 3.8-4.4 4.8=100 HD3 PRO 37 - HB2 ASP 42 far 0 89 0 - 6.0-11.1 HD2 PRO 37 - HB2 ASP 42 far 0 89 0 - 6.3-10.5 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 4.5-4.7 4.8=100 HD3 PRO 37 - HB3 ASP 42 far 0 89 0 - 7.5-11.8 HD2 PRO 37 - HB3 ASP 42 far 0 89 0 - 7.7-11.5 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 2.8-3.0 3.0=100 HA HIS 51 - HB3 ASP 42 far 0 88 0 - 9.6-11.0 HA ASP 36 - HB3 ASP 42 far 0 90 0 - 9.8-12.2 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 2 assignments used, quality = 0.90: * HA ASP 42 + HB2 ASP 42 OK 90 90 100 100 2.4-2.9 3.0=100 HA ASP 36 - HB2 ASP 42 far 0 90 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1711 from c13no.peaks (4.43, 2.39, 42.19 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.71: HA PHE 41 + HB3 ASP 42 OK 71 71 100 100 4.3-4.6 1712/1.8=89, 3.6/1837=87, 6.0=74, 3.0/1836=57 HA PRO 37 - HB3 ASP 42 far 0 89 0 - 6.3-8.7 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 2 assignments used, quality = 0.71: HA PHE 41 + HB2 ASP 42 OK 71 71 100 99 4.3-5.2 3.6/1713=80, 1711/1.8=71, 6.0=59, ~1836=45...(6) HA PRO 37 - HB2 ASP 42 far 0 89 0 - 5.9-8.2 Violated in 2 structures by 0.01 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 3.2-3.8 4.0=89, 1837/1.8=75, 3.6/1712=34, 4.8/2434=31...(9) H GLY 48 - HB2 ASP 42 far 4 76 5 - 3.6-7.9 Violated in 0 structures by 0.00 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 2.6-3.4 4.3=100 HE1 HIS 69 - HB2 LEU 54 far 0 65 0 - 7.4-10.9 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 = 0.92: HA CYS 53 + HB3 LEU 54 OK 92 94 100 98 4.1-4.5 3.6/393=67, 1720/1.8=58, 802/4.3=54, 5.8=51 HA CYS 53 - HB3 LEU 66 far 2 88 3 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (4.97, 1.67, 41.87 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.94: HA CYS 53 + HB2 LEU 54 OK 94 94 100 100 5.3-5.7 1719/1.8=96, 5.8=85, 802/4.3=72, 7.8/1722=31 Violated in 9 structures by 0.07 A. Peak 1721 from c13no.peaks (1.42, 1.86, 41.90 ppm; 4.81 A increased from 4.27 A): 1 out of 8 assignments used, quality = 0.98: QB ALA 55 + HB3 LEU 54 OK 98 98 100 100 3.9-4.6 2.9/1638=76, 5.5=66, 1722/1.8=61, 398/4.0=57...(11) QB ALA 57 - HB3 LEU 54 far 0 71 0 - 6.1-6.3 HB3 ARG 52 - HB3 LEU 66 far 0 80 0 - 6.2-8.6 HB3 ARG 52 - HB3 LEU 54 far 0 90 0 - 7.0-8.3 HB2 LEU 79 - HB3 LEU 54 far 0 68 0 - 7.3-13.3 QB ALA 55 - HB3 LEU 66 far 0 90 0 - 8.0-10.2 HB2 LEU 79 - HB3 LEU 66 far 0 60 0 - 8.2-12.2 HG2 ARG 78 - HB3 LEU 54 far 0 95 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (1.40, 1.67, 41.90 ppm; 4.65 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.68: QB ALA 55 + HB2 LEU 54 OK 68 68 100 100 3.9-4.7 5.5=60, 1721/1.8=55, ~1569=54, 398/4.0=52...(12) QB ALA 57 - HB2 LEU 54 far 0 98 0 - 5.3-5.8 HG2 ARG 78 - HB2 LEU 54 far 0 57 0 - 9.9-13.8 Violated in 1 structures by 0.00 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 3 assignments used, quality = 0.98: * HG3 ARG 78 + HG2 ARG 78 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 GLU 91 - HG2 ARG 78 far 0 98 0 - 4.4-31.6 HB3 GLU 90 - HG2 ARG 78 far 0 98 0 - 9.8-25.5 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 3 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 0 67 0 - 7.1-8.7 HB3 LYS 76 - HD2 ARG 78 far 0 50 0 - 7.5-9.5 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 5 assignments used, quality = 0.91: * HB2 ARG 78 + HG2 ARG 78 OK 91 91 100 100 2.3-2.9 3.0=100 HB3 HIS 75 - HG2 ARG 78 far 0 94 0 - 5.2-6.6 HB3 LYS 76 - HG2 ARG 78 far 0 75 0 - 7.1-8.6 HB3 LEU 54 - HG2 ARG 78 far 0 79 0 - 8.6-12.6 HB3 ARG 94 - HG2 ARG 78 far 0 94 0 - 9.9-36.1 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 3 assignments used, quality = 0.69: * HG2 ARG 78 + HD2 ARG 78 OK 69 69 100 100 2.2-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 78 far 1 48 3 - 2.7-8.4 HG2 LYS 77 - HD2 ARG 78 far 0 74 0 - 5.5-8.6 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 - 4.6-8.7 QD2 LEU 54 + HD2 ARG 78 far 0 70 0 - 9.6-14.0 Violated in 20 structures by 1.69 A. Peak 1734 from c13no.peaks (0.89, 2.03, 27.02 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: * QD2 LEU 82 + HG3 ARG 78 far 0 97 0 - 5.7-8.6 QG2 VAL 102 + HG3 ARG 78 far 0 93 0 - 9.8-43.2 QD2 LEU 54 + HG3 ARG 78 far 0 98 0 - 9.9-12.5 Violated in 20 structures by 2.41 A. Peak 1735 from c13no.peaks (0.89, 3.20, 43.16 ppm; 4.40 A): 0 out of 3 assignments used, quality = 0.00: * QD2 LEU 82 + HD3 ARG 78 far 0 68 0 - 5.2-9.6 QD2 LEU 54 + HD3 ARG 78 far 0 70 0 - 9.5-14.3 QG2 VAL 102 + HD3 ARG 78 far 0 64 0 - 9.7-41.4 Violated in 20 structures by 2.50 A. Peak 1736 from c13no.peaks (1.42, 3.20, 43.16 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.69: * HG2 ARG 78 + HD3 ARG 78 OK 69 69 100 100 2.2-3.0 3.0=100 HB2 LEU 79 - HD3 ARG 78 far 0 49 0 - 4.4-8.7 HG2 LYS 77 - HD3 ARG 78 far 0 74 0 - 5.3-7.8 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 3 assignments used, quality = 0.73: * HG3 ARG 78 + HD3 ARG 78 OK 73 73 100 100 2.3-2.9 3.0=100 HB3 GLU 91 - HD3 ARG 78 far 2 72 3 - 3.4-29.7 HB3 GLU 90 - HD3 ARG 78 far 0 73 0 - 8.1-23.8 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 5 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 64 73 100 88 2.7-3.8 2570=58, 1739/1.8=27, 768/767=25, 7.0/836=22...(6) HA LYS 80 - HG3 ARG 78 far 0 99 0 - 6.8-8.8 HA GLN 81 - HG3 ARG 78 far 0 95 0 - 7.5-9.2 HA GLU 91 - HG3 ARG 78 far 0 99 0 - 8.2-28.7 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 5 assignments used, quality = 0.97: * 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 51 70 100 73 2.9-4.4 2570/1.8=54, 2426/3.0=20, 768/2200=17, ~2044=11 HA GLU 91 - HG2 ARG 78 far 0 97 0 - 6.9-29.9 HA GLN 81 - HG2 ARG 78 far 0 93 0 - 7.7-9.4 HA LYS 80 - HG2 ARG 78 far 0 97 0 - 8.4-9.7 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 2 assignments used, quality = 0.60: * HD3 ARG 78 + HG2 ARG 78 OK 60 60 100 100 2.2-3.0 3.0=100 HD3 ARG 94 - HG2 ARG 78 far 0 72 0 - 9.9-39.1 Violated in 0 structures by 0.00 A. Peak 1741 from c13no.peaks (7.08, 3.09, 43.16 ppm; 4.05 A): 1 out of 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 0 assignments used, quality = 0.00: Peak 1753 from c13no.peaks (1.42, 2.82, 41.54 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.78: * QB ALA 39 + HB2 ASP 36 OK 78 80 100 97 1.9-3.4 2327=72, 1754/1.8=67, 122/112=39, 2401/4.8=22...(7) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (1.42, 2.60, 41.54 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.79: * QB ALA 39 + HB3 ASP 36 OK 79 82 100 97 1.9-3.9 1753/1.8=85, 122/113=50, 2401/4.8=26, ~37=19...(7) Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (3.86, 2.82, 41.54 ppm; 5.03 A increased from 4.47 A): 2 out of 3 assignments used, quality = 0.96: HD2 PRO 37 + HB2 ASP 36 OK 80 80 100 100 2.0-4.9 4.8=100 * HD3 PRO 37 + HB2 ASP 36 OK 80 80 100 100 3.4-5.0 4.8=100 HD2 PRO 43 - HB2 ASP 36 far 0 63 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.86, 2.60, 41.54 ppm; 5.01 A increased from 4.46 A): 2 out of 3 assignments used, quality = 0.97: HD2 PRO 37 + HB3 ASP 36 OK 82 82 100 100 2.0-4.8 4.8=100 * HD3 PRO 37 + HB3 ASP 36 OK 82 82 100 100 3.4-5.1 4.8=100 HD2 PRO 43 - HB3 ASP 36 far 0 65 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (2.60, 2.60, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 36 + HB3 ASP 36 OK 81 81 - 100 Peak 1758 from c13no.peaks (2.82, 2.82, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HB2 ASP 36 + HB2 ASP 36 OK 78 78 - 100 Peak 1759 from c13no.peaks (2.82, 2.60, 41.54 ppm; 2.64 A): 1 out of 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 - 8.1-11.5 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 0 assignments used, quality = 0.00: Peak 1762 from c13no.peaks (4.39, 2.60, 41.54 ppm; 4.86 A): 0 out of 0 assignments used, quality = 0.00: 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 2 assignments used, quality = 0.54: * HG3 PRO 46 + HB2 TYR 59 OK 54 54 100 100 2.0-2.6 1769/1.8=80, 98/2.5=59, 2.3/1775=59, 2.3/1771=55...(12) HB ILE 61 - HB2 TYR 59 far 0 82 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (1.60, 2.94, 41.22 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.89: HB2 ARG 52 + HB2 TYR 59 OK 82 82 100 99 3.7-4.7 90/2.5=81, ~91=66, 1872/4.4=53, 1768/1.8=40...(9) * HB2 PRO 46 + HB2 TYR 59 OK 41 52 78 100 4.0-5.5 2.3/1766=81, 1.8/1771=71, 3.0/1775=63, ~1769=61...(11) HG LEU 50 - HB2 TYR 59 far 0 63 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.60, 2.58, 41.22 ppm; 5.33 A increased from 4.74 A): 2 out of 5 assignments used, quality = 0.98: HB2 ARG 52 + HB3 TYR 59 OK 95 95 100 100 4.8-5.5 90/2.5=86, ~91=77, 1872/4.4=63, 1767/1.8=61...(8) * HB2 PRO 46 + HB3 TYR 59 OK 64 64 100 100 4.4-5.2 2.3/1769=92, 1.8/1770=86, 3.0/2547=73, ~1766=70...(11) HB2 PRO 46 - HB3 ASP 44 far 0 49 0 - 8.4-10.1 HG LEU 50 - HB3 TYR 59 far 0 76 0 - 9.0-11.6 HG LEU 50 - HB3 ASP 44 far 0 59 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1769 from c13no.peaks (1.99, 2.58, 41.22 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.66: * HG3 PRO 46 + HB3 TYR 59 OK 66 66 100 100 2.0-3.1 1766/1.8=75, 98/2.5=57, 2.3/2547=55, 2.3/1770=53...(12) HB3 PRO 37 - HB3 ASP 44 far 0 79 0 - 6.7-9.3 HG3 PRO 46 - HB3 ASP 44 far 0 50 0 - 8.4-9.1 HB ILE 61 - HB3 TYR 59 far 0 95 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (2.21, 2.58, 41.22 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.69: * HB3 PRO 46 + HB3 TYR 59 OK 69 69 100 100 4.2-5.2 2.3/1769=89, 1771/1.8=80, 3.0/2547=68, ~1766=66...(11) HB3 PRO 46 - HB3 ASP 44 far 0 53 0 - 8.5-10.1 Violated in 3 structures by 0.01 A. Peak 1771 from c13no.peaks (2.21, 2.94, 41.22 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.57: * HB3 PRO 46 + HB2 TYR 59 OK 57 57 100 100 4.3-5.1 2.3/1766=89, 1770/1.8=82, 3.0/1775=72, ~1769=69...(11) Violated in 1 structures by 0.01 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; 3.83 A increased from 3.23 A): 1 out of 2 assignments used, quality = 0.61: HD2 ARG 58 + HB3 TYR 59 OK 61 69 100 89 3.6-3.8 88/2.5=71, 814/812=26, 1.8/1776=19, 1395/6.1=13...(8) HB2 CYS 53 - HB3 TYR 59 far 0 96 0 - 7.4-9.3 Reference assignment not found: HB2 TYR 59 - HB3 TYR 59 Violated in 3 structures by 0.00 A. Peak 1774 from c13no.peaks (2.56, 2.94, 41.22 ppm; 3.14 A): 1 out of 3 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 - 5.2-5.5 HB3 ASP 44 - HB2 TYR 59 far 0 77 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 1775 from c13no.peaks (3.20, 2.94, 41.22 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.84: * HD3 PRO 46 + HB2 TYR 59 OK 84 84 100 100 3.7-4.5 2.3/1766=85, 2547/1.8=79, ~1769=65, 3.0/1771=64...(10) HD3 ARG 58 - HB2 TYR 59 far 8 67 13 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (3.20, 2.58, 41.22 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: * HD3 PRO 46 + HB3 TYR 59 OK 96 96 100 100 3.4-3.8 2547=98, 2.3/1769=90, 1775/1.8=84, 3.0/1770=68...(13) HD3 ARG 58 + HB3 TYR 59 OK 80 80 100 100 4.1-5.3 1.8/1773=99, ~88=76, 6.2/2293=48, 8.8=20 HD3 PRO 46 - HB3 ASP 44 far 0 79 0 - 6.0-6.9 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 = 0.91: * HA TYR 59 + HB2 TYR 59 OK 77 77 100 100 2.5-2.6 2.9=100 HA PHE 60 + HB2 TYR 59 OK 59 78 100 75 4.3-4.7 6.0=32, 6.2/2291=26, ~304=21, ~1700=13...(7) Violated in 0 structures by 0.00 A. Peak 1778 from c13no.peaks (4.73, 2.58, 41.22 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.85: * HA TYR 59 + HB3 TYR 59 OK 85 85 100 100 3.0-3.0 2.9=100 HA PHE 60 - HB3 TYR 59 far 0 87 0 - 4.7-5.1 HA ASN 38 - HB3 ASP 44 far 0 79 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 1779 from c13no.peaks (4.56, 2.94, 41.22 ppm; 5.40 A increased from 4.80 A): 1 out of 1 assignment used, quality = 0.79: * HA LEU 45 + HB2 TYR 59 OK 79 79 100 100 4.9-5.2 2065/1775=72, ~94=57, ~1692=54, 5.7/1766=52...(10) Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (4.56, 2.58, 41.22 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.83: HA LEU 45 + HB3 ASP 44 OK 69 75 100 92 3.8-4.6 3.0/784=62, ~2153=43, 6.5=31, 2665/7.1=23...(6) HA LEU 45 + HB3 TYR 59 OK 45 93 50 97 4.4-5.3 1779/1.8=52, 2065/2547=48, 3.0/1692=39, ~94=37...(10) Violated in 0 structures by 0.00 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 far 5 73 8 - 3.9-4.6 HA TYR 59 - HB3 ASN 65 far 0 72 0 - 7.5-8.3 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 2.2-3.0 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 3 assignments used, quality = 0.97: * HD21 ASN 38 + HB2 ASN 38 OK 92 92 100 100 2.1-3.9 3.5=100 H VAL 102 + HB3 TYR 101 OK 68 84 85 95 2.1-4.6 1/3.0=63, 4.4=57, 1516/1.8=51, 4.6/80=36 H SER 72 - HB3 TYR 101 far 0 74 0 - 9.5-54.3 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; 4.28 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.92: * HD22 ASN 38 + HB2 ASN 38 OK 92 92 100 100 3.1-4.1 3.5=100 HD2 HIS 51 - HB3 ASN 65 far 0 64 0 - 6.4-7.3 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 1 assignment used, quality = 0.91: * HD22 ASN 38 + HB3 ASN 38 OK 91 91 100 100 2.1-4.1 3.5=100 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 3 assignments used, quality = 0.92: * H ASN 38 + HB2 ASN 38 OK 92 92 100 99 2.1-3.7 343=92, 338/1.8=72, 336/4.4=41, 5.0/1815=24...(7) H PHE 60 - HB3 ASN 65 far 0 63 0 - 5.6-6.4 H ASP 74 - HB3 TYR 101 far 0 92 0 - 5.9-49.7 Violated in 0 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 2.2-3.6 338=98, 1787/1.8=79, 336/4.4=45, 1530/5.8=23...(6) 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 2 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 2 74 3 - 3.0-7.5 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 2.8-3.2 1523=83, 1792/1.8=76, 422/3.9=57, 1574/1568=56...(9) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.40, 2.74, 39.28 ppm; 4.77 A increased from 4.49 A): 1 out of 1 assignment used, quality = 0.62: * H ASP 62 + HB2 ASN 65 OK 62 63 100 99 4.5-4.7 1791/1.8=82, 422/416=61, 459/464=48, 880=38...(8) Violated in 0 structures by 0.00 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 2.1-3.5 3.5=100 H CYS 53 - HB3 ASN 65 far 0 38 0 - 7.3-9.1 H ARG 52 - HB3 ASN 65 far 0 74 0 - 8.0-9.3 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 2.1-4.0 3.5=100 H CYS 53 - HB2 ASN 65 far 0 24 0 - 6.7-9.7 H ARG 52 - HB2 ASN 65 far 0 50 0 - 8.3-10.5 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 2 assignments used, quality = 0.51: * H LEU 66 + HB2 ASN 65 OK 51 51 100 100 3.5-4.2 4.4=100 H ARG 58 - HB2 ASN 65 far 0 65 0 - 9.0-11.7 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 1 59 3 - 4.9-13.5 HE22 GLN 81 + HB3 TYR 87 far 1 39 3 - 3.0-16.0 HE ARG 94 + HB3 TYR 87 far 0 39 0 - 9.5-22.6 Violated in 20 structures by 4.07 A. Peak 1804 from c13no.peaks (6.97, 3.07, 38.95 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: 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 2.3-2.8 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; 3.71 A increased from 3.30 A): 1 out of 3 assignments used, quality = 0.63: * H SER 88 + HB3 TYR 87 OK 63 63 100 99 2.3-3.7 956=86, 951/3.0=63, 75/2.5=54, 4.6/250=32...(6) H GLU 91 - HB3 TYR 87 far 0 54 0 - 6.7-11.8 H ALA 92 - HB3 TYR 87 far 0 52 0 - 7.9-15.2 Violated in 1 structures by 0.00 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 0 63 0 - 5.9-10.4 Violated in 20 structures by 4.22 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 poor 15 45 33 - 3.6-6.2 HB3 GLU 90 + HB3 TYR 87 far 1 41 3 - 4.7-10.2 * HB3 GLU 91 + HB3 TYR 87 far 0 58 0 - 8.0-14.7 HB3 GLU 93 + HB3 TYR 87 far 0 68 0 - 9.3-16.8 Violated in 15 structures by 0.87 A. Peak 1814 from c13no.peaks (1.46, 3.06, 38.92 ppm; 4.80 A): 0 out of 7 assignments used, quality = 0.00: HG2 LYS 80 + HB3 TYR 87 far 2 68 3 - 3.5-16.3 HG3 LYS 80 + HB3 TYR 87 far 2 61 3 - 4.3-15.0 HD2 LYS 80 + HB3 TYR 87 far 1 53 3 - 4.9-17.1 * QB ALA 92 + HB3 TYR 87 far 0 74 0 - 7.1-14.4 QB ALA 96 + HB3 TYR 87 far 0 61 0 - 8.0-19.7 HB2 LEU 79 + HB3 TYR 87 far 0 70 0 - 8.6-19.7 HG3 LYS 67 + HB3 TYR 87 far 0 61 0 - 9.8-25.2 Violated in 19 structures by 3.81 A. Peak 1815 from c13no.peaks (2.02, 2.89, 39.28 ppm; 5.06 A increased from 4.76 A): 1 out of 5 assignments used, quality = 0.80: HG2 PRO 37 + HB2 ASN 38 OK 80 93 100 86 3.0-4.9 5.0/1787=60, 7.1=36, 2047/8.3=22, 7.4/2496=19 HG3 PRO 43 - HB2 ASN 38 far 9 93 10 - 4.9-7.8 HB3 PRO 43 - HB2 ASN 38 far 2 93 3 - 5.3-9.8 HG3 PRO 46 - HB3 ASN 65 far 0 69 0 - 7.4-8.6 HG3 ARG 78 - HB3 TYR 101 far 0 91 0 - 9.7-49.8 Violated in 0 structures by 0.00 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 0 assignments used, quality = 0.00: 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 - 7.3-10.4 Violated in 20 structures by 4.35 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 3.0-4.1 4.4=98, 309/314=63, 519/6.9=23, 517/6.9=23...(6) H ARG 78 - HB3 ASP 74 far 0 85 0 - 5.3-6.9 HE21 GLN 81 - HB3 ASP 74 far 0 82 0 - 7.9-14.2 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 2.7-3.8 4.4=100 H ARG 78 - HB2 ASP 74 far 0 79 0 - 5.4-6.8 HE21 GLN 81 - HB2 ASP 74 far 0 76 0 - 8.4-13.7 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 2.2-3.5 323=100, 314/1.8=74, 309/4.4=38, 302/7.0=15...(7) Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (8.51, 2.92, 40.57 ppm; 4.05 A): 1 out of 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; 5.28 A increased from 4.45 A): 2 out of 8 assignments used, quality = 0.77: HB3 LYS 73 + HB3 ASP 74 OK 54 89 63 96 4.0-6.8 302/314=80, 7.0=43, 7.7/1829=29, 1834/1.8=28...(6) HB3 HIS 75 + HB3 ASP 74 OK 51 71 75 96 5.0-6.4 4.0/1829=67, 1834/1.8=52, 6.9=46, 6.9/314=40 ! HB3 LYS 77 - HB3 ASP 74 lone 5 90 93 6 3.8-5.5 1834/1.8=5 HB2 ARG 78 - HB3 ASP 74 far 0 74 0 - 6.6-8.6 HB3 LYS 76 - HB3 ASP 74 far 0 86 0 - 7.2-8.9 HB VAL 102 - HB3 ASP 74 far 0 73 0 - 8.5-49.3 HB2 LYS 80 - HB3 ASP 74 far 0 87 0 - 9.0-11.0 HB3 LYS 80 - HB3 ASP 74 far 0 87 0 - 9.3-11.4 Violated in 5 structures by 0.04 A. Peak 1834 from c13no.peaks (1.91, 2.74, 40.61 ppm; 5.12 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.62: HB3 HIS 75 + HB2 ASP 74 OK 48 60 90 90 4.4-6.1 519/4.4=44, 6.9=42, 6.9/323=38, 1833/1.8=36 HB3 LYS 73 + HB2 ASP 74 OK 26 78 35 95 4.4-6.9 302/323=80, 7.0=39, 1833/1.8=38, 1436/8.3=24 ! HB3 LYS 77 - HB2 ASP 74 lone 4 78 90 5 4.1-5.5 1833/1.8=4 HB2 ARG 78 - HB2 ASP 74 far 0 63 0 - 5.7-8.3 HB3 LYS 76 - HB2 ASP 74 far 0 75 0 - 7.4-8.7 HB VAL 102 - HB2 ASP 74 far 0 62 0 - 8.7-50.6 HB2 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.1-10.8 HB3 LYS 80 - HB2 ASP 74 far 0 76 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (2.37, 3.07, 40.32 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.65: HB3 ASP 42 + HB3 PHE 41 OK 65 65 100 99 5.4-6.1 499/4.3=77, 6.6=59, 1711/3.0=59, ~1712=58...(6) HB2 PRO 43 - HB3 PHE 41 far 4 50 8 - 5.5-7.6 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 2.6-3.7 4.0=86, 1713/1.8=73, 3.6/1711=29, 504/1995=27...(8) H GLY 48 - HB3 ASP 42 far 0 85 0 - 4.6-6.2 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; 3.56 A increased from 3.35 A): 2 out of 7 assignments used, quality = 0.83: H GLU 85 + HG3 GLU 85 OK 74 86 95 91 2.0-4.1 903=55, 2192/3.0=51, 900/3.0=41, 899/7.0=11...(6) * H GLU 93 + HG2 GLU 93 OK 35 88 43 94 1.7-4.8 3.0/1536=56, 295/3.0=56, 5.0=37, 300/5.2=27...(7) H ALA 92 - HG2 GLU 93 far 10 64 15 - 3.2-7.9 H GLU 91 - HG2 GLU 93 far 0 60 0 - 4.3-9.9 H GLU 91 - HG3 GLU 85 far 0 56 0 - 4.6-17.6 H ALA 92 - HG3 GLU 85 far 0 61 0 - 6.0-21.5 H GLU 93 - HG3 GLU 85 far 0 85 0 - 9.0-21.4 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 2.0-4.3 1533/3.0=73, 4.8=65, 277/3.0=64, 4.6/1860=30...(8) Violated in 1 structures by 0.01 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; 4.71 A increased from 4.18 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 89 + HG3 GLN 89 OK 95 95 100 100 2.8-4.7 5.0=84, 61/3.0=81, 2.9/2563=43, 65/1.8=38...(9) H GLN 89 + HG2 GLN 89 OK 95 95 100 100 4.0-5.0 5.0=84, 61/3.0=81, 2.9/2563=41, 65/1.8=38...(9) H GLN 89 - HG2 GLN 81 far 0 95 0 - 8.4-21.0 H ASP 74 - HG2 GLN 81 far 0 71 0 - 9.8-14.4 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 3 assignments used, quality = 0.44: * H GLU 85 + HB VAL 84 OK 44 44 100 100 1.9-4.2 4.3=92, 899/3.0=76, 2492/2.1=76, 559/3.9=45...(7) H TYR 101 - HB3 MET 98 far 0 56 0 - 6.2-10.5 H GLU 93 - HB VAL 84 far 0 46 0 - 9.6-20.7 Violated in 4 structures by 0.01 A. Peak 1848 from c13no.peaks (8.15, 2.19, 33.10 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.50: * H MET 98 + HB3 MET 98 OK 50 50 100 100 2.4-3.6 3.9=100 H SER 100 - HB3 MET 98 far 11 76 15 - 2.6-7.0 H GLY 97 - HB3 MET 98 far 5 64 8 - 4.1-6.9 H SER 88 - HB VAL 84 far 1 44 3 - 4.3-12.9 H TYR 87 - HB VAL 84 far 0 74 0 - 5.2-9.5 H ALA 95 - HB3 MET 98 far 0 75 0 - 8.2-12.8 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 2 assignments used, quality = 0.82: * H TYR 87 + HB3 PRO 86 OK 82 82 100 100 3.1-4.3 3.9=100 H SER 88 - HB3 PRO 86 far 0 77 0 - 5.7-7.6 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 2.4-3.5 4.0=93, 4.6/1859=36, 1844/3.0=22, 1844/3.0=22...(8) Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (8.47, 2.12, 29.27 ppm; 3.95 A increased from 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=61, 4.6/1858=39, 1536/3.0=28, 1536/3.0=24...(6) Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (8.11, 2.17, 36.36 ppm; 5.07 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.87: H PHE 41 + HG3 GLU 40 OK 87 87 100 100 2.8-5.0 5.3=87, 931/3.9=75, 934/3.0=74, 4.6/1529=58...(7) H ASP 42 - HG3 GLU 40 far 0 91 0 - 5.7-8.8 Violated in 0 structures by 0.00 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 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (5.05, 1.44, 34.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 52 + HB3 ARG 52 OK 96 96 100 100 2.2-2.3 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): 1 out of 2 assignments used, quality = 0.82: * QE TYR 59 + HB3 ARG 52 OK 82 82 100 100 3.2-3.7 2.2/91=88, 223/1.8=79, 224=75, 1879/3.6=66...(10) QE PHE 60 - HB3 ARG 52 far 14 80 18 - 4.8-6.2 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 = 0.92: * QD TYR 59 + HB3 ARG 52 OK 84 84 100 100 2.4-3.1 90/1.8=88, 91=88, 2.2/1870=86, ~223=72...(11) QD PHE 60 + HB3 ARG 52 OK 52 57 100 90 3.9-5.3 300/3.0=51, 6.8/91=38, 763/755=31, 1873/1.8=30...(6) Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (6.71, 1.60, 34.45 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.82: * QE TYR 59 + HB2 ARG 52 OK 82 82 100 100 2.6-3.3 224/1.8=84, 2.2/90=81, 1879/3.6=68, ~91=66...(12) QE PHE 60 - HB2 ARG 52 far 0 80 0 - 5.7-7.2 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 = 0.90: * QD TYR 59 + HB2 ARG 52 OK 83 83 100 100 2.1-3.1 91/1.8=85, 90=79, 2.2/1872=74, ~224=66...(10) QD PHE 60 + HB2 ARG 52 OK 42 56 85 87 4.5-6.3 300/3.0=45, 6.8/90=27, 1871/1.8=26, 763/4.2=25...(7) Violated in 0 structures by 0.00 A. Peak 1876 from c13no.peaks (0.93, 2.56, 43.16 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 66 + HB2 PHE 60 OK 100 100 100 100 2.4-4.5 1895=99, 114/2.5=89, 2.1/2281=77, ~113=73...(14) QD1 ILE 61 - HB2 PHE 60 far 0 100 0 - 6.3-6.5 QD1 LEU 50 - HB2 PHE 60 far 0 100 0 - 6.4-7.1 HB2 ARG 58 - HB2 PHE 60 far 0 63 0 - 7.7-8.2 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 4.2-4.8 113/2.5=98, 2281/1.8=78, 158/4.4=68, ~1895=65...(14) 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 = 0.58: * QE TYR 59 + HD3 ARG 52 OK 58 62 100 94 1.9-3.8 2125/1.8=66, 1870/3.6=43, 1872/3.6=42, 221=35 QE PHE 60 - HD3 ARG 52 far 0 79 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 1880 from c13no.peaks (1.88, 3.85, 66.78 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.46: * HB3 LYS 67 + HA THR 64 OK 46 78 100 58 2.8-3.7 2.9/1881=41, 1512/3.6=15, 247/3.0=9, 4.9/2631=9 HB3 LEU 66 - HA THR 64 far 0 92 0 - 5.3-6.9 HB3 LYS 76 - HA THR 64 far 0 67 0 - 8.3-12.6 HB3 ARG 94 - HA THR 64 far 0 93 0 - 8.9-41.0 Violated in 2 structures by 0.01 A. Peak 1881 from c13no.peaks (1.66, 3.85, 66.78 ppm; 4.46 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.53: HG2 LYS 67 + HA THR 64 OK 53 59 100 90 2.0-4.4 2.9/1880=80, 725/6.9=21, 3.7/2631=18, ~247=8...(7) HG3 LYS 73 - HA THR 64 far 0 94 0 - 8.2-14.0 HG3 LYS 76 - HA THR 64 far 0 74 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (2.93, 3.85, 66.78 ppm; 5.38 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.95: HB3 ASP 62 + HA THR 64 OK 95 97 100 98 4.9-5.2 2040/3.0=89, 236/3.0=50, 679/6.5=48, 412/3.6=25 HB3 HIS 69 - HA THR 64 far 0 58 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (1.70, 3.80, 66.53 ppm; 5.06 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.91: * HG2 ARG 71 + HA THR 68 OK 91 91 100 100 3.7-5.5 1.8/1886=99, 2.8/1888=81, 1602/2478=61, 3.0/1887=60...(6) HD3 LYS 67 - HA THR 68 far 17 96 18 - 2.8-6.7 HD3 LYS 76 - HA THR 68 far 0 90 0 - 5.8-7.5 HG3 LYS 76 - HA THR 68 far 0 73 0 - 7.2-9.8 Violated in 2 structures by 0.05 A. Peak 1886 from c13no.peaks (1.85, 3.80, 66.53 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.88: * HG3 ARG 71 + HA THR 68 OK 88 96 100 91 2.3-3.8 2.8/1888=49, 1.8/1885=42, 1603/2478=35, 3.0/1887=31...(6) HB3 ARG 71 - HA THR 68 far 0 88 0 - 4.9-6.0 HB3 LEU 66 - HA THR 68 far 0 85 0 - 7.3-8.3 Violated in 3 structures by 0.01 A. Peak 1887 from c13no.peaks (2.08, 3.80, 66.53 ppm; 5.49 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.94: * HB2 ARG 71 + HA THR 68 OK 94 94 100 100 4.9-5.4 3.0/1886=94, 3.7/1888=78, 3.0/1885=77, 3.8/2478=74...(6) Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (3.22, 3.80, 66.53 ppm; 4.35 A increased from 4.10 A): 1 out of 1 assignment used, quality = 0.78: * HD3 ARG 71 + HA THR 68 OK 78 82 100 96 2.8-4.2 2.8/1886=75, 2.8/1885=52, 647/2478=39, 3.7/1887=39 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.88: * HB THR 68 + HA THR 68 OK 88 88 100 100 3.0-3.0 3.0=100 HB THR 64 - HA THR 68 far 0 88 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (4.24, 3.80, 66.53 ppm; 4.74 A increased from 3.99 A): 1 out of 5 assignments used, quality = 0.91: HA HIS 69 + HA THR 68 OK 91 91 100 100 4.7-4.7 5.4=69, 3.0/1892=52, 5.7/19=48, ~1228=44...(13) HA ALA 95 - HA THR 68 far 0 96 0 - 6.0-42.4 HB2 SER 72 - HA THR 68 far 0 96 0 - 7.9-9.4 HB3 SER 72 - HA THR 68 far 0 88 0 - 8.0-10.4 HA ARG 94 - HA THR 68 far 0 83 0 - 9.8-40.8 Violated in 0 structures by 0.00 A. Peak 1892 from c13no.peaks (2.94, 3.80, 66.53 ppm; 5.50 A increased from 5.39 A): 1 out of 5 assignments used, quality = 0.90: HB3 HIS 69 + HA THR 68 OK 90 90 100 100 5.7-5.8 482/3.6=91, 3.0/1891=82, 856/3.0=77, 2414/3.0=69...(12) HE3 LYS 76 - HA THR 68 far 0 66 0 - 8.2-10.2 HB2 HIS 75 - HA THR 68 far 0 63 0 - 8.3-9.0 HG SER 63 - HA THR 68 far 0 63 0 - 8.3-11.0 HB2 CYS 53 - HA THR 68 far 0 87 0 - 10.0-11.6 Violated in 20 structures by 0.23 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 2.8-2.9 3.0=100 H PHE 70 - HA THR 64 far 0 74 0 - 7.9-8.3 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 4 assignments used, quality = 0.88: * H THR 68 + HA THR 68 OK 88 88 100 100 2.8-2.8 3.0=100 H GLY 97 - HA THR 68 far 0 66 0 - 6.2-45.6 H MET 98 - HA THR 68 far 0 87 0 - 8.2-48.4 H ALA 95 - HA THR 68 far 0 97 0 - 8.5-41.1 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 2.4-4.5 2.5/114=75, 1876=66, 2281/2.1=59, ~113=58...(14) HB2 HIS 69 - HG LEU 66 far 0 95 0 - 5.8-6.5 HB3 TYR 59 - HG LEU 66 far 0 100 0 - 8.3-9.0 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 = 0.79: * HB3 HIS 51 + HG LEU 66 OK 79 80 100 99 2.7-3.8 2031=68, 1.8/2482=57, 3.0/1897=52, 4.3/737=37...(8) Violated in 1 structures by 0.00 A. Peak 1897 from c13no.peaks (4.88, 0.94, 26.65 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.93: * HA HIS 51 + HG LEU 66 OK 93 95 100 98 2.7-4.2 3.0/1896=65, 3.0/2482=53, 3.6/737=52, ~2707=27...(9) Violated in 2 structures by 0.01 A. Peak 1898 from c13no.peaks (2.56, 0.28, 24.36 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 60 + QD1 LEU 66 OK 100 100 100 100 3.5-4.2 2.5/113=81, 1895/2.1=59, 1.8/1878=50, 2281=48...(12) HB2 HIS 69 + QD1 LEU 66 OK 94 100 100 94 3.2-3.8 4.0/1910=49, 4.0/182=49, 1946/1907=31, 2177/1163=28...(9) HB3 TYR 59 - QD1 LEU 66 far 0 100 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (4.97, 0.28, 24.36 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.88: * HA CYS 53 + QD1 LEU 66 OK 88 89 100 99 1.9-3.1 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; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 66 + HG LEU 66 OK 100 100 100 100 3.3-4.7 719=94, 712/3.0=83, 713/3.0=80, 722/2.1=79...(15) H ARG 58 - HG LEU 66 far 0 90 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (7.49, 0.94, 26.65 ppm; 4.72 A increased from 3.97 A): 1 out of 1 assignment used, quality = 0.69: * HZ PHE 70 + HG LEU 66 OK 69 69 100 100 4.0-4.7 2.2/139=90, 2621/2.1=86, ~141=62, 292=58...(7) Violated in 1 structures by 0.00 A. Peak 1902 from c13no.peaks (7.56, 0.94, 26.65 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 70 + HG LEU 66 OK 100 100 100 100 2.2-3.7 139=100, 141/2.1=72, 140/2.1=63, 2.2/1901=50...(13) H HIS 69 - HG LEU 66 far 0 80 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (7.98, 0.94, 26.65 ppm; 4.80 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 67 + HG LEU 66 OK 98 98 100 100 4.1-4.9 1540=98, 570/2.1=82, 567/3.0=77, 1911/2.1=72...(17) H ALA 57 - HG LEU 66 far 0 90 0 - 8.7-9.3 Violated in 2 structures by 0.01 A. Peak 1904 from c13no.peaks (8.67, 0.94, 26.65 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 52 + HG LEU 66 OK 97 97 100 100 2.9-4.1 737=99, 3.6/1897=55, 4.3/1896=49, 4.3/2482=42...(11) HD21 ASN 65 - HG LEU 66 far 0 80 0 - 6.8-10.3 Violated in 1 structures by 0.00 A. Peak 1905 from c13no.peaks (6.22, 0.28, 24.36 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.87: * HD2 HIS 69 + QD1 LEU 66 OK 87 87 100 100 2.6-3.6 182=87, 164/256=53, 295/141=53, 2245/2239=49...(9) Violated in 0 structures by 0.00 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 2.2-3.3 2.2/141=93, 3.8/160=70, ~139=64, ~1902=63...(14) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (6.75, 0.28, 24.36 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.90: * QE PHE 60 + QD1 LEU 66 OK 90 90 100 100 2.2-2.6 2.2/113=84, 158=78, 157/2.1=50, 758/764=44...(14) Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (7.08, 0.28, 24.36 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 60 + QD1 LEU 66 OK 99 99 100 100 2.5-3.2 113=99, 2.2/158=63, 114/2.1=53, 110/3.1=41...(15) HD2 HIS 75 - QD1 LEU 66 far 0 60 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (7.60, 0.28, 24.36 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.89: * H HIS 69 + QD1 LEU 66 OK 89 93 100 96 3.3-4.2 1653/1163=46, 494=46, 5.6/182=28, 4.0/1898=22...(14) H LYS 80 - QD1 LEU 66 far 0 100 0 - 9.4-11.8 Violated in 1 structures by 0.01 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 3.7-4.3 5.0=95, 570/2.1=86, 3.6/1163=83, 1903/2.1=79...(20) H ALA 57 - QD1 LEU 66 far 0 92 0 - 6.0-7.0 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 2.9-3.8 764=98, 761/2.1=68, 3.0/1899=64, 763/113=60...(9) H ARG 52 + QD1 LEU 66 OK 64 71 100 90 3.8-4.9 4.6/764=47, 4.3/2707=38, 6.5/1899=28, 737/2.1=25...(6) HD21 ASN 65 - QD1 LEU 66 far 0 93 0 - 7.0-8.6 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 2.7-4.4 760=93, 755/2.9=74, 762/1.8=73, 751/4.2=65...(8) H ARG 52 + HG2 ARG 52 OK 66 67 100 98 2.8-4.4 4.7=91, 4.6/760=43, 1917/1.8=31, 2116/2.9=30...(7) 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 - 9.7-12.1 Violated in 20 structures by 5.91 A. Peak 1917 from c13no.peaks (8.71, 1.13, 26.33 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.97: * H CYS 53 + HG3 ARG 52 OK 92 92 100 100 3.0-4.6 762=90, 760/1.8=79, 755/2.9=76, 751/4.2=67...(8) H ARG 52 + HG3 ARG 52 OK 62 62 100 99 2.6-4.4 4.7=94, 4.6/762=45, 1914/1.8=33, 2116/2.9=30...(6) 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 1.7-1.9 585=63, 2201/2.1=62, 1661/3.0=58, 579/3.0=57...(11) H LEU 82 - HG LEU 79 far 0 67 0 - 5.9-6.7 H SER 83 - HG LEU 79 far 0 100 0 - 5.9-7.7 H SER 72 - HG LEU 79 far 0 70 0 - 7.7-11.0 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 2.0-3.9 4.9=76, 817/1.8=73, 811/3.8=70, 816/3.0=67...(10) HE1 HIS 69 - HG3 ARG 58 far 0 99 0 - 5.6-7.6 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 1.7-2.7 612/1.8=87, 607/3.0=82, 4.8=78, 3.0/169=73...(19) 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 3 assignments used, quality = 0.95: * H LYS 77 + HG3 LYS 76 OK 95 95 100 100 2.5-4.3 828=91, 3.6/169=75, 1926/1.8=71, 2261/3.9=65...(14) HE1 HIS 75 - HG3 LYS 76 poor 18 90 20 - 5.0-8.2 H SER 63 - HG3 LYS 76 far 0 54 0 - 9.4-14.3 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 1.8-3.6 612=91, 607/3.0=78, 1922/1.8=73, 3.0/170=72...(16) 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 3.2-5.2 5.3=100 HE1 HIS 75 - HG2 LYS 76 far 7 91 8 - 5.8-7.2 H SER 63 - HG2 LYS 76 far 0 54 0 - 8.7-12.6 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 2.3-3.2 565=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 2.2-4.0 565/1.8=93, 568=90, 3.0/830=81, 1980/2.9=59...(17) 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 2.1-3.3 830=93, 1932/1.8=77, 3.0/2692=72, 824/3.0=44...(13) HE1 HIS 75 - HG3 LYS 77 far 0 97 0 - 9.0-11.0 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 2.0-2.7 832=91, 830/1.8=81, 2261/2262=50, ~2692=48...(16) HE1 HIS 75 - HG2 LYS 77 far 0 95 0 - 9.7-10.4 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 1.9-2.5 532=93, 2525/2.1=70, 1685/3.0=61, 534/3.0=57...(12) 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 1 assignment used, quality = 0.79: * H ARG 94 + HG3 ARG 94 OK 79 82 100 97 1.9-4.2 176=73, 170/2.9=64, 59/5.1=43, 300/8.0=15...(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 2.7-3.0 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 = 0.53: * QE PHE 60 + HB3 HIS 69 OK 53 56 100 94 2.2-3.8 1946/1.8=73, ~188=63, 2.2/187=28, 157/2481=19 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 2.3-2.4 4.0=93, 1948/1.8=73, 1653/2176=40, 244/4.5=36...(15) 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 2.7-3.0 4.5=100 H THR 64 - HB3 HIS 69 far 0 83 0 - 8.6-9.3 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 3.8-4.0 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 2.0-3.2 1942/1.8=88, 2.2/188=87, 1907/1898=35, ~187=31 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (7.22, 2.56, 27.30 ppm; 5.50 A increased from 5.38 A): 2 out of 2 assignments used, quality = 0.83: H ARG 71 + HB2 HIS 69 OK 68 68 100 100 5.5-5.8 1495/1.8=80, 1567/246=70, 645/4.0=66, 646/3.0=51...(7) H LEU 66 + HB2 HIS 69 OK 47 57 88 95 5.3-6.1 ~2176=72, 3.0/2177=47, ~2178=43, 4.7/1898=34 Violated in 0 structures by 0.00 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 2.6-2.8 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 4.0-4.1 4.5=100 H THR 64 - HB2 HIS 69 far 0 81 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (2.97, 1.13, 26.33 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.95: * HD2 ARG 52 + HG3 ARG 52 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 TYR 59 - HG3 ARG 52 far 0 85 0 - 5.3-6.8 HD2 ARG 58 - HG3 ARG 52 far 0 72 0 - 7.0-8.9 HB3 HIS 69 - HG3 ARG 52 far 0 85 0 - 8.3-11.0 HE3 LYS 67 - HG3 ARG 52 far 0 90 0 - 9.5-15.8 HG SER 63 - HG3 ARG 52 far 0 95 0 - 9.8-13.1 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 6 assignments used, quality = 0.98: * HD2 ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.2-3.0 3.0=100 HB2 TYR 59 - HG2 ARG 52 far 0 90 0 - 5.3-6.6 HD2 ARG 58 - HG2 ARG 52 far 0 77 0 - 6.3-7.7 HB3 HIS 69 - HG2 ARG 52 far 0 90 0 - 8.1-10.8 HG SER 63 - HG2 ARG 52 far 0 98 0 - 9.3-13.8 HE3 LYS 67 - HG2 ARG 52 far 0 95 0 - 9.4-16.0 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 4 assignments used, quality = 0.85: * HB3 ARG 52 + HG3 ARG 52 OK 85 85 100 100 2.3-3.0 2.9=100 QB ALA 57 - HG3 ARG 52 far 0 62 0 - 5.4-7.2 QB ALA 55 - HG3 ARG 52 far 0 93 0 - 7.1-8.6 HB2 LEU 79 - HG3 ARG 52 far 0 65 0 - 8.3-14.2 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 3 assignments used, quality = 0.94: * HB2 ARG 52 + HG3 ARG 52 OK 94 94 100 100 2.2-3.0 2.9=100 HG LEU 50 - HG3 ARG 52 far 0 74 0 - 7.6-11.2 HB3 LEU 79 - HG3 ARG 52 far 0 95 0 - 9.0-15.4 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 4 assignments used, quality = 0.90: * HB3 ARG 52 + HG2 ARG 52 OK 90 90 100 100 2.3-2.6 2.9=100 QB ALA 57 - HG2 ARG 52 far 0 67 0 - 4.8-6.2 QB ALA 55 - HG2 ARG 52 far 0 97 0 - 7.2-8.5 HB2 LEU 79 - HG2 ARG 52 far 0 70 0 - 9.4-14.8 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 4 assignments used, quality = 0.98: * HB2 ARG 52 + HG2 ARG 52 OK 98 98 100 100 2.5-3.0 2.9=100 HG LEU 50 - HG2 ARG 52 far 0 79 0 - 7.9-11.7 HB3 LEU 79 - HG2 ARG 52 far 0 98 0 - 9.3-15.9 HB2 PRO 46 - HG2 ARG 52 far 0 67 0 - 9.8-11.9 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 2.9-2.9 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): 2 out of 2 assignments used, quality = 0.71: * H LYS 77 + HA LYS 76 OK 62 62 100 100 3.4-3.5 3.6=100 HE1 HIS 75 + HA LYS 76 OK 25 57 58 78 4.6-6.3 4.2/1964=47, 45/2188=47, 5.3/2645=20 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 3.1-3.3 589=86, 1659/1656=50, 1661/2578=50, 4.7/2188=48 H SER 72 - HA LYS 76 far 0 37 0 - 6.1-9.1 H LEU 82 - HA LYS 76 far 0 35 0 - 7.7-8.2 H SER 83 - HA LYS 76 far 0 62 0 - 7.7-8.8 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 99 3.7-4.6 217/170=63, 615/3.0=59, 265/2188=58, 2681/4.1=51...(9) QD TYR 87 - HA LYS 76 far 0 59 0 - 9.4-17.2 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 2 assignments used, quality = 0.95: * HB3 LEU 66 + HA SER 63 OK 95 97 100 99 2.2-3.8 1.8/1966=59, 712/716=48, 3.0/1967=46, 1644=38...(11) HB3 LYS 67 - HA SER 63 far 6 52 13 - 4.2-5.6 Violated in 2 structures by 0.01 A. Peak 1966 from c13no.peaks (1.02, 3.81, 60.97 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.96: * HB2 LEU 66 + HA SER 63 OK 96 96 100 100 2.2-3.8 1.8/1965=89, 1646=70, 3.0/1967=60, 713/716=59...(13) QG2 ILE 61 - HA SER 63 far 0 90 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (0.92, 3.81, 60.97 ppm; 4.40 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.92: * HG LEU 66 + HA SER 63 OK 92 92 100 100 3.8-4.4 1647=90, 3.0/1965=74, 3.0/1966=65, 2.1/2383=56...(10) QD1 LEU 50 - HA SER 63 far 0 93 0 - 6.4-7.3 QD1 ILE 61 - HA SER 63 far 0 87 0 - 7.1-7.6 QD2 LEU 82 - HA SER 63 far 0 81 0 - 9.9-15.0 Violated in 3 structures by 0.01 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 3.3-3.9 4.4=100 H GLY 49 - HB2 SER 63 far 0 59 0 - 8.7-12.2 H PHE 70 - HB2 SER 63 far 0 57 0 - 8.7-10.5 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 1 assignment used, quality = 0.58: * HE1 HIS 51 + HB2 SER 63 OK 58 58 100 99 2.3-4.0 55=90, 1973/1.8=81, 685/4.1=38, 56/3.0=33 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 2.1-3.4 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 3.2-4.5 4.4=100 H GLY 49 - HB3 SER 63 far 0 41 0 - 8.6-12.3 H PHE 70 - HB3 SER 63 far 0 39 0 - 8.6-9.5 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 1 assignment used, quality = 0.44: * HE1 HIS 51 + HB3 SER 63 OK 44 45 100 99 2.4-4.1 55/1.8=95, 685/4.1=47, 56=46, 56/3.0=33 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 2.1-3.5 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 3.1-3.4 716=97, 712/1965=63, 713/1966=53, 714/1977=50...(13) H LEU 50 - HA SER 63 far 0 59 0 - 7.4-8.8 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 2.8-2.8 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 3.2-3.8 564/716=68, 4.2/1965=60, 4.2/1966=53, 1540/1967=46...(10) Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (7.89, 3.81, 61.03 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.89: * H THR 64 + HA SER 63 OK 89 89 100 100 3.3-3.4 3.6=100 H PHE 70 - HA SER 63 far 0 79 0 - 7.6-8.2 H GLY 49 - HA SER 63 far 0 84 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (6.55, 3.78, 60.64 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.56: * QD PHE 70 + HA LYS 67 OK 56 59 100 96 2.0-3.1 2.4/2189=56, 4.4/1985=42, 170=34, 2.2/1987=33...(12) 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 3 assignments used, quality = 0.65: * H LYS 67 + HD3 LYS 67 OK 65 65 100 100 3.6-5.0 565/2.9=84, 3.0/714=81, 568/2.9=76, 6.1=56...(16) H LYS 67 - HD3 LYS 76 far 7 90 8 - 4.5-9.1 H ALA 96 - HD3 LYS 77 far 0 52 0 - 8.6-32.5 Violated in 1 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 3.5-3.5 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 2.7-2.8 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 = 0.54: * H PHE 70 + HA LYS 67 OK 54 61 100 88 3.1-3.4 4.4/1979=44, 4.1/2189=40, 4.6/488=25, 235=17...(10) 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 90 93 98 100 3.8-5.0 2.2/1979=85, 134=50, 4.4/2189=46, ~575=39...(10) H HIS 69 + HA LYS 67 OK 66 66 100 100 3.7-4.0 1228/3.6=68, 573/3.0=62, 4.6/1985=52, 488=51...(16) H ARG 78 - HA LYS 67 far 0 54 0 - 9.3-10.9 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 2.3-2.7 3.1=100 QD2 LEU 54 - QD2 LEU 45 far 0 99 0 - 6.0-7.7 QG2 VAL 102 - QD2 LEU 45 far 0 95 0 - 9.8-49.2 Violated in 0 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 = 1.00: * HB3 ASP 42 + QD2 LEU 45 OK 100 100 100 100 1.9-2.4 1.8/1996=85, 2597=60, 1703/3.1=52, 1705/3.1=49...(10) Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (2.60, 0.64, 25.68 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: * HB2 ASP 42 + QD2 LEU 45 OK 90 93 100 97 2.1-3.4 1.8/1995=64, 1701/2.1=40, 2596=35, 497/504=34...(7) HB3 TYR 59 - QD2 LEU 45 poor 19 62 30 - 3.7-5.3 HB3 ASP 36 - QD2 LEU 45 far 0 99 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (3.20, 0.64, 25.68 ppm; 5.30 A increased from 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 46 + QD2 LEU 45 OK 100 100 100 100 4.5-5.2 2062/2.1=98, 5.3=98, 1.8/1999=89, 2061/3.1=87...(14) HD3 ARG 58 - QD2 LEU 45 far 0 86 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (3.63, 0.64, 25.68 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.93: * HA3 GLY 49 + QD2 LEU 45 OK 93 93 100 100 1.8-3.0 1.8/2000=82, 2094=70, 220/281=57, 2097/3.1=50...(15) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (3.79, 0.64, 25.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: * HD2 PRO 46 + QD2 LEU 45 OK 98 98 100 100 3.2-4.0 2055/2.1=96, 2056/3.1=79, 5.3=78, 2064/3.1=74...(11) HA SER 63 - QD2 LEU 45 far 0 84 0 - 9.2-10.8 Violated in 0 structures by 0.00 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 1.9-2.8 2095=79, 1.8/1998=70, 219/281=53, 2096/3.1=43...(14) HA ILE 61 - QD2 LEU 45 far 0 94 0 - 6.5-7.7 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 3.8-3.9 4.0=100 HA ARG 58 - QD2 LEU 45 far 0 70 0 - 6.2-8.0 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 2.1-2.6 281=78, 228/2.1=68, 2.2/2008=54, ~93=51...(10) QE PHE 60 - QD2 LEU 45 far 0 94 0 - 8.2-9.1 Violated in 0 structures by 0.00 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 3.1-4.0 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 = 0.99: * H ASP 42 + QD2 LEU 45 OK 92 93 100 99 3.4-5.2 504=86, 4.0/1996=68, 1837/1995=65, 1561/2094=22 H GLY 48 + QD2 LEU 45 OK 82 93 98 90 3.4-4.9 6.1/2000=39, 6.1/1998=38, 4.7/868=32, 696/6.4=29...(7) Violated in 0 structures by 0.00 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 2.0-3.2 2.2/281=96, 93/2.1=95, 94/3.1=80, ~228=73...(13) Violated in 0 structures by 0.00 A. Peak 2009 from c13no.peaks (7.97, 3.25, 30.89 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.82: * H ALA 57 + HB3 CYS 56 OK 82 82 100 100 3.9-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (8.34, 3.25, 30.89 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.22: * HE1 HIS 69 + HB3 CYS 56 OK 22 75 100 30 3.7-4.8 323/2016=25, 1528/2023=6 H TYR 59 - HB3 CYS 56 far 0 83 0 - 6.1-6.7 Violated in 0 structures by 0.00 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 3.4-3.7 4.0=94, 447/1.8=77, 445/4.4=45, 2250/2016=34...(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 1 assignment used, quality = 0.41: * HB3 CYS 56 + HB2 CYS 56 OK 41 41 100 100 1.8-1.8 1.8=100 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; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.77: * HB2 CYS 53 + HB3 CYS 56 OK 77 79 100 98 3.7-4.4 2017/1.8=84, 2250/4.0=46, 2243/2342=36, 477/4.4=35...(7) HD2 ARG 58 - HB3 CYS 56 far 0 75 0 - 5.7-6.3 HB3 HIS 69 - HB3 CYS 56 far 0 64 0 - 7.5-8.3 HB2 TYR 59 - HB3 CYS 56 far 0 64 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (2.93, 2.66, 30.86 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.56: * HB2 CYS 53 + HB2 CYS 56 OK 56 57 100 99 2.1-2.8 2232=79, 2016/1.8=66, 2250/4.0=39, 477/4.4=35...(6) HB3 HIS 69 - HB2 CYS 56 far 0 32 0 - 6.1-7.0 HD2 ARG 58 - HB2 CYS 56 far 0 42 0 - 6.4-6.9 HB2 TYR 59 - HB2 CYS 56 far 0 32 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (1.50, 2.66, 30.86 ppm; 5.44 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.43: * HG2 ARG 58 + HB2 CYS 56 OK 43 43 100 100 4.8-5.3 2021/1.8=98, 2479=82, 3.0/2020=79, 3.0/1521=68...(9) Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (1.34, 2.66, 30.86 ppm; 4.77 A increased from 4.24 A): 2 out of 2 assignments used, quality = 0.72: * HB3 ARG 58 + HB2 CYS 56 OK 54 54 100 100 3.6-4.7 1.8/2020=77, 1521=77, ~2023=65, 4.0/656=62...(10) HG3 ARG 58 + HB2 CYS 56 OK 38 41 95 100 4.7-5.6 ~2021=67, 3.0/2020=64, 1.8/2018=63, 3.0/1521=55...(9) Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (0.94, 2.66, 30.86 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.39: * HB2 ARG 58 + HB2 CYS 56 OK 39 39 100 100 2.8-3.3 2023/1.8=89, 1.8/1521=68, 4.0/656=64, 3.0/2018=57...(10) HG LEU 66 - HB2 CYS 56 far 0 55 0 - 7.6-8.5 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 = 0.65: * HG2 ARG 58 + HB3 CYS 56 OK 65 66 100 99 3.7-4.3 3.0/2023=60, 2018/1.8=49, ~2020=38, ~1521=37...(9) Violated in 2 structures by 0.01 A. Peak 2022 from c13no.peaks (1.34, 3.25, 30.89 ppm; 4.35 A increased from 4.09 A): 2 out of 2 assignments used, quality = 0.92: * HB3 ARG 58 + HB3 CYS 56 OK 79 80 100 100 3.9-4.5 1.8/2023=75, 3.0/2021=63, 1521/1.8=61, ~2020=49...(10) HG3 ARG 58 + HB3 CYS 56 OK 60 62 98 100 3.9-4.2 1.8/2021=78, 3.0/2023=61, ~2018=41, ~2479=40...(10) Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (0.94, 3.25, 30.89 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.60: * HB2 ARG 58 + HB3 CYS 56 OK 60 60 100 100 2.2-2.9 2020/1.8=67, 3.0/2021=66, ~1521=49, 1.8/2022=45...(10) HG LEU 66 - HB3 CYS 56 far 0 80 0 - 9.0-9.6 Violated in 0 structures by 0.00 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 2.8-2.9 2.9=100 H ARG 78 + HA HIS 75 OK 69 97 100 71 3.9-4.2 768=40, 767/2570=34, 1557/7.0=10, 3.9/2426=8...(6) HE21 GLN 81 - HA HIS 75 far 0 90 0 - 8.9-12.7 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 2.1-2.4 4.0=100 H ARG 78 - HB2 HIS 75 far 0 87 0 - 5.7-6.0 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 0 93 0 - 6.8-7.8 HB3 LEU 66 - HB2 HIS 75 far 0 92 0 - 7.6-10.9 HG3 ARG 71 - HB2 HIS 75 far 0 83 0 - 7.7-8.3 HB3 LEU 54 - HB2 HIS 75 far 0 94 0 - 9.5-10.8 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 2.4-2.9 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; 4.54 A increased from 4.27 A): 2 out of 3 assignments used, quality = 0.92: * HG LEU 66 + HB2 HIS 51 OK 83 83 100 100 2.5-4.5 2482=95, 1896/1.8=91, 1897/3.0=70, 3.0/2703=63...(8) QD1 LEU 50 + HB2 HIS 51 OK 52 84 78 80 4.7-5.8 436/430=56, 599/6.9=27, 7.1=27, 8.6/191=15 QD1 ILE 61 - HB2 HIS 51 far 0 78 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (0.93, 2.69, 29.89 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.81: * HG LEU 66 + HB3 HIS 51 OK 81 81 100 100 2.7-3.8 1896=91, 2482/1.8=67, 1897/3.0=61, 737/4.3=46...(9) QD1 LEU 50 - HB3 HIS 51 far 2 82 3 - 4.5-6.0 QD1 ILE 61 - HB3 HIS 51 far 0 77 0 - 6.4-7.9 QD2 LEU 82 - HB3 HIS 51 far 0 64 0 - 9.5-15.4 Violated in 0 structures by 0.00 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 - 8.1-8.5 H HIS 51 - HA THR 64 far 0 96 0 - 9.9-10.6 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 2.3-2.6 414=91, 421/2.1=60, 240/238=49, 1012/1045=33...(10) H ILE 61 - HB THR 64 far 0 95 0 - 6.2-6.9 H HIS 51 - HB THR 64 far 0 94 0 - 9.8-10.7 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 = 0.38: * HB3 ASP 62 + HB THR 64 OK 38 51 100 75 2.8-3.3 1882/3.0=39, 236/238=29, 679/7.4=17, 1055/1054=16 HB3 HIS 69 - HB THR 64 far 0 25 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (7.32, 4.29, 63.79 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.41: QE PHE 41 + HA PRO 43 OK 25 27 100 96 2.1-3.2 2.2/142=51, 127=45, 2.2/119=34, 2662/2.3=26...(9) HZ PHE 41 + HA PRO 43 OK 21 23 100 90 2.4-4.4 2.2/127=46, 142=37, 2662/2.3=25, 3.8/119=24...(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 = 0.97: QE PHE 41 + HB3 PRO 43 OK 85 86 100 100 3.5-4.6 127/2.3=82, ~142=55, 2662/1.8=45, ~123=41...(9) HZ PHE 41 + HB3 PRO 43 OK 78 80 100 97 2.8-4.9 142/2.3=70, ~127=61, 145/1.8=51, ~2041=34 H LEU 50 - HB3 PRO 43 far 0 67 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2044 from c13no.peaks (7.54, 2.03, 27.02 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.97: * H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.1-2.5 767=96, 2193/3.0=75, 2200/1.8=70, 1558/582=58...(15) H HIS 75 + HG3 ARG 78 OK 35 75 58 80 4.7-5.3 2.9/2570=64, 826/836=25, ~1739=17, ~2426=11 HE21 GLN 81 - HG3 ARG 78 far 0 99 0 - 6.4-10.0 QE PHE 70 - HG3 ARG 78 far 0 80 0 - 7.9-9.6 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 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 44 - HG3 PRO 43 Peak 2047 from c13no.peaks (4.88, 2.03, 27.02 ppm; 4.47 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.65: * HA ASP 36 + HG2 PRO 37 OK 65 99 100 66 4.1-4.6 5.7=48, ~121=22, 8.3/1815=15 HA ASP 42 - HG2 PRO 37 far 5 100 5 - 3.5-6.9 Violated in 2 structures by 0.01 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 ALA 39 + HG2 PRO 37 far 4 82 5 - 3.6-7.2 HA GLU 40 + HG2 PRO 37 far 0 93 0 - 6.4-9.7 HA PRO 43 + HG2 PRO 37 far 0 68 0 - 6.6-8.6 HA ALA 96 + HG3 ARG 78 far 0 81 0 - 8.7-38.9 HA LEU 82 + HG3 ARG 78 far 0 97 0 - 9.0-10.8 Reference assignment not found: HA PRO 43 - HG3 PRO 43 Violated in 19 structures by 2.08 A. Peak 2051 from c13no.peaks (3.86, 2.03, 27.02 ppm; 3.11 A): 2 out of 4 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 3.0-3.0 2.3=100 HD2 PRO 43 - HG2 PRO 37 far 2 86 3 - 3.7-5.9 HA LEU 79 - HG3 ARG 78 far 0 97 0 - 3.9-6.3 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 4 89 5 - 3.1-5.5 HA3 GLY 49 + HG2 PRO 37 far 0 79 0 - 8.9-13.7 Reference assignment not found: HD3 PRO 43 - HG3 PRO 43 Violated in 19 structures by 1.82 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 1.9-2.5 2062/1.8=69, 2666=68, 3.1/2056=49, 379/3.8=46...(10) Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (0.86, 3.79, 50.69 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.83: * HB2 LEU 45 + HD2 PRO 46 OK 83 83 100 100 1.7-1.9 2061/1.8=75, 1.8/2064=66, 1687=65, 3.1/2055=63...(10) QD2 LEU 54 - HD2 PRO 46 far 0 65 0 - 9.0-10.4 QG2 VAL 102 - HD2 PRO 46 far 0 79 0 - 9.2-61.1 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (4.39, 3.79, 50.69 ppm; 4.30 A increased from 4.04 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 46 + HD2 PRO 46 OK 97 97 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (7.51, 3.79, 50.69 ppm; 4.91 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 45 + HD2 PRO 46 OK 99 99 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 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 5.0-5.1 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 - 5.2-8.1 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 3.2-3.4 2056/1.8=76, 3.0/2065=72, 4.8=61, 3.1/2062=61...(12) QG2 VAL 102 - HD3 PRO 46 far 0 85 0 - 8.4-62.5 Violated in 0 structures by 0.00 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 2.4-3.3 2055/1.8=78, 2667=66, 379/2065=56, 3.1/2061=53...(12) Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (1.22, 3.20, 50.69 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.71: * HB3 LEU 45 + HD3 PRO 46 OK 71 71 100 100 4.5-4.7 4.8=95, 1.8/2061=92, 3.0/2065=87, 2064/1.8=86...(14) Violated in 0 structures by 0.00 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 3.4-3.6 1.8/2056=86, 4.8=78, 3.1/2055=72, 2063/1.8=70...(12) HB2 LEU 50 - HD2 PRO 46 far 0 99 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (4.55, 3.20, 50.69 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: * HA LEU 45 + HD3 PRO 46 OK 98 99 100 99 2.3-2.4 3.8=72, 3.0/2061=42, 379/2062=38, 3.0/2063=32...(12) Violated in 0 structures by 0.00 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 2.7-3.5 3.6=100 H ASP 42 - HA3 GLY 47 far 0 94 0 - 7.5-9.5 H PHE 41 - HA3 GLY 47 far 0 58 0 - 8.9-12.3 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 2.9-3.5 3.6=100 H ASP 42 - HA2 GLY 47 far 0 91 0 - 7.9-9.7 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 1 assignment used, quality = 0.97: * H GLY 47 + HA2 GLY 47 OK 97 97 100 100 2.5-3.0 3.0=100 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 = 0.88: * HA PRO 46 + HA2 GLY 47 OK 88 97 100 91 4.3-4.5 5.2=63, 696/3.6=53, 2634/2633=46 Violated in 3 structures by 0.01 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 2.2-3.4 220/1.8=89, 2.2/85=74, 219=72, ~86=63...(7) QE PHE 60 - HA2 GLY 49 far 0 64 0 - 7.9-11.0 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 2.2-3.2 219/1.8=91, 2.2/86=86, 220=83, ~85=60...(7) QE PHE 60 - HA3 GLY 49 far 0 65 0 - 8.8-10.8 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 2.4-3.5 3.5=100 QE PHE 41 - HA3 GLY 49 far 0 99 0 - 6.3-9.0 HZ PHE 41 - HA3 GLY 49 far 0 99 0 - 7.7-10.9 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 2.0-3.7 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 1.9-3.9 86/1.8=94, 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 2.8-3.6 3.5=100 QE PHE 41 - HA2 GLY 49 far 0 98 0 - 6.1-9.6 HZ PHE 41 - HA2 GLY 49 far 0 98 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (8.14, 3.82, 45.63 ppm; 3.60 A): 3 out of 7 assignments used, quality = 0.87: H SER 100 + HA3 GLY 99 OK 65 65 100 100 2.1-3.6 3.6=100 * H GLY 48 + HA3 GLY 48 OK 52 52 100 100 2.4-3.0 3.0=100 H ASP 42 + HA3 GLY 48 OK 21 52 60 67 3.6-5.9 1560/1.8=40, 501=19, 862/3.5=15, 1561/5.3=9...(6) H MET 98 - HA3 GLY 99 far 1 57 3 - 4.0-6.1 H GLY 97 - HA3 GLY 99 far 0 38 0 - 5.4-9.5 H THR 68 - HA3 GLY 99 far 0 58 0 - 9.7-52.1 H ALA 95 - HA3 GLY 99 far 0 66 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 3 out of 7 assignments used, quality = 0.90: * H SER 100 + HA2 GLY 99 OK 67 67 100 100 2.1-3.5 3.6=100 H GLY 48 + HA2 GLY 48 OK 54 54 100 100 2.3-2.9 3.0=100 H ASP 42 + HA2 GLY 48 OK 38 54 83 86 3.0-4.8 1560=51, 4.6/121=34, 501/1.8=22, 862/3.5=17...(8) H MET 98 - HA2 GLY 99 far 4 58 8 - 4.1-5.5 H GLY 97 - HA2 GLY 99 far 0 39 0 - 5.2-9.3 H THR 68 - HA2 GLY 99 far 0 60 0 - 8.5-52.0 H ALA 95 - HA2 GLY 99 far 0 68 0 - 8.6-15.3 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 5 assignments used, quality = 0.84: * H GLY 97 + HA3 GLY 97 OK 84 84 100 100 2.3-2.9 2.9=100 H ALA 92 - HA3 GLY 97 far 0 68 0 - 4.9-15.9 H SER 100 - HA3 GLY 97 far 0 48 0 - 5.4-9.9 H ALA 95 - HA3 GLY 97 far 0 44 0 - 5.6-9.1 H GLU 91 - HA3 GLY 97 far 0 72 0 - 9.2-18.7 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 1 assignment used, quality = 0.00: H GLU 90 + HA3 GLY 97 far 0 70 0 - 10.0-20.4 Violated in 20 structures by 12.11 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 3 assignments used, quality = 0.71: * H GLY 49 + HA3 GLY 48 OK 71 71 100 100 2.3-3.3 3.5=100 H THR 64 - HA3 GLY 48 far 0 69 0 - 9.5-12.0 H PHE 70 - HA3 GLY 99 far 0 66 0 - 9.5-50.8 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 1.8-3.0 2000/1.8=90, 1998=87, 3.1/2097=66, 281/220=58...(15) Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (0.64, 3.97, 45.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 45 + HA2 GLY 49 OK 98 98 100 100 1.9-2.8 2000=83, 1998/1.8=72, 3.1/2096=54, 281/2079=45...(14) 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 2.2-4.5 2097/1.8=78, 1694=70, 3.1/2095=66, 865/3.0=63...(11) HG2 ARG 52 - HA2 GLY 49 far 7 94 8 - 4.3-7.4 Violated in 2 structures by 0.01 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 2.4-4.4 2096/1.8=77, 865/3.0=63, 2361=62, 3.1/2094=58...(11) HG2 ARG 52 - HA3 GLY 49 far 5 96 5 - 4.7-8.0 Violated in 1 structures by 0.02 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 2.7-2.9 3.0=100 QE PHE 41 - HA LEU 50 far 0 91 0 - 7.7-9.7 HZ PHE 41 - HA LEU 50 far 0 91 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (7.30, 1.58, 27.30 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 50 + HG LEU 50 OK 98 98 100 100 1.9-4.0 592=88, 2104/2.1=71, 599/2.1=64, ~2385=40...(7) QE PHE 41 - HG LEU 50 far 0 100 0 - 5.8-7.1 HZ PHE 41 - HG LEU 50 far 0 100 0 - 7.7-9.2 Violated in 2 structures by 0.00 A. Peak 2104 from c13no.peaks (7.30, 0.80, 23.15 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.97: H LEU 50 + QD2 LEU 50 OK 97 98 100 100 2.2-4.2 3.0/2385=74, 596=73, 2103/2.1=69, 599/2.1=63...(7) QE PHE 41 - QD2 LEU 50 far 0 100 0 - 5.1-6.3 HZ PHE 41 - QD2 LEU 50 far 0 99 0 - 6.5-8.0 Violated in 3 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 1 assignment used, quality = 0.73: * HB3 PHE 41 + QD1 LEU 50 OK 73 73 100 100 2.7-4.6 2.4/2510=80, 2384/2.1=73, ~2507=47, 1610=46...(7) Violated in 1 structures by 0.00 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 4.1-4.3 4.2=86, 755/1.8=77, 751/3.0=72, 760/2.9=51...(10) H ARG 52 + HB2 ARG 52 OK 64 64 100 100 2.4-2.9 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 3 assignments used, quality = 0.99: * HG2 ARG 58 + HD2 ARG 58 OK 99 99 100 100 2.5-3.0 3.0=100 HG2 ARG 58 - HD2 ARG 52 far 0 83 0 - 7.4-10.6 HG2 LYS 76 - HD2 ARG 94 far 0 66 0 - 8.9-36.8 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; 4.32 A increased from 4.06 A): 1 out of 2 assignments used, quality = 0.79: * QE TYR 59 + HD2 ARG 52 OK 79 81 100 98 2.3-4.2 1879/1.8=85, 224/3.6=54, 223/3.6=51, 222=30 QE PHE 60 - HD2 ARG 52 far 0 83 0 - 5.7-8.7 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (0.89, 3.02, 44.10 ppm; 4.30 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.56: * QD2 LEU 54 + HD3 ARG 52 OK 56 72 100 78 3.3-4.2 2132/1.8=78 HB2 LEU 45 - HD3 ARG 52 far 0 62 0 - 5.7-8.7 QD2 LEU 82 - HD3 ARG 52 far 0 72 0 - 8.3-17.1 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (1.60, 2.97, 44.03 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.96: * HB2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 2.3-3.7 3.6=100 HG LEU 50 - HD2 ARG 52 far 0 77 0 - 6.4-11.3 HB3 LEU 79 - HD2 ARG 52 far 0 97 0 - 7.9-16.5 HB2 PRO 46 - HD2 ARG 52 far 0 65 0 - 9.8-12.3 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 2.5-3.8 3.6=100 QB ALA 57 - HD2 ARG 52 far 0 70 0 - 4.9-8.0 QB ALA 55 - HD2 ARG 52 far 0 94 0 - 6.7-9.7 HB2 LEU 79 - HD2 ARG 52 far 0 62 0 - 8.3-15.3 Violated in 1 structures by 0.00 A. Peak 2130 from c13no.peaks (1.27, 2.97, 44.03 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.96: * HG2 ARG 52 + HD2 ARG 52 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 LEU 45 - HD2 ARG 52 far 0 67 0 - 7.1-9.6 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (0.89, 2.97, 44.03 ppm; 4.28 A increased from 4.02 A): 1 out of 3 assignments used, quality = 0.73: * QD2 LEU 54 + HD2 ARG 52 OK 73 95 100 77 2.9-4.2 2127/1.8=76 HB2 LEU 45 - HD2 ARG 52 far 0 88 0 - 6.7-8.7 QD2 LEU 82 - HD2 ARG 52 far 0 90 0 - 8.1-16.6 Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.42, 3.02, 44.03 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.74: * HB3 ARG 52 + HD3 ARG 52 OK 74 74 100 100 2.0-4.0 3.6=100 QB ALA 57 - HD3 ARG 52 far 0 60 0 - 4.7-7.4 QB ALA 55 - HD3 ARG 52 far 0 84 0 - 7.9-9.8 HB2 LEU 79 - HD3 ARG 52 far 0 53 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (8.38, 1.74, 27.87 ppm; 4.83 A increased from 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 55 + HG LEU 54 OK 100 100 100 100 4.4-4.8 799=97, 1569/2.9=81, 3.6/755=75, 803/2.1=75...(10) HE1 HIS 69 - HG LEU 54 far 0 65 0 - 8.2-12.1 Violated in 1 structures by 0.00 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 2.8-2.8 3.0=100 HE1 HIS 69 - HA ALA 55 far 0 60 0 - 4.8-8.3 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 - 9.8-10.7 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 - 9.8-10.7 Violated in 20 structures by 6.15 A. Peak 2138 from c13no.peaks (8.94, 4.22, 60.71 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.67: * H CYS 56 + HA CYS 56 OK 67 67 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (4.21, 4.22, 60.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: * HA CYS 56 + HA CYS 56 OK 61 61 - 100 Peak 2140 from c13no.peaks (7.96, 4.22, 60.71 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.68: * H ALA 57 + HA CYS 56 OK 68 68 100 100 3.2-3.3 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 1 assignment used, quality = 0.95: * H ARG 58 + HA ALA 57 OK 95 95 100 100 2.8-3.0 3.6=100 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 4.1-4.4 450=93, 472/2.9=83, 447/6.2=35, 2011/6.2=35...(7) Violated in 0 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 = 0.93: * HD2 HIS 51 + HA ASP 62 OK 93 95 100 97 2.0-2.9 285=94, 1334/2.9=53, 8.6/2637=2 Violated in 0 structures by 0.00 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 2.3-2.5 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 1 assignment used, quality = 0.87: * H ARG 58 + QB ALA 57 OK 87 87 100 100 3.6-3.7 3.7=100 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 2.7-2.8 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 5 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...(10) H TYR 59 - HD2 ARG 52 far 0 89 0 - 5.6-8.3 HE1 HIS 69 - HD2 ARG 58 far 0 80 0 - 8.3-9.8 H SER 63 - HD2 ARG 52 far 0 85 0 - 9.4-12.9 HE1 HIS 69 - HD2 ARG 52 far 0 92 0 - 9.5-13.6 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 1 assignment used, quality = 0.73: * H LEU 45 + HB3 ASP 44 OK 73 73 100 100 2.5-3.8 4.6=100 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 1 assignment used, quality = 0.77: * H LEU 45 + HB2 ASP 44 OK 77 77 100 100 3.0-4.2 4.6=89, 784/1.8=71, 837/4.0=63, 2616/5.7=35...(10) Violated in 0 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 3.3-3.5 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 2.9-2.9 3.0=100 H HIS 51 - HA ILE 61 far 0 58 0 - 5.4-6.7 H ASN 65 - HA ILE 61 far 0 51 0 - 6.8-7.0 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 3 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 far 4 33 13 - 4.1-5.6 H LEU 79 - HB3 SER 83 far 0 43 0 - 6.0-9.9 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 = 0.39: H VAL 84 + HB3 SER 83 OK 39 43 100 91 2.9-4.2 4.6=75, 4.6/665=48, 901/7.6=14, 2424/8.8=11 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 2.3-3.2 1060=92, 1.7/1051=76, 1061/2.1=59, 1573/196=58...(15) QD PHE 41 - QD1 ILE 61 far 0 94 0 - 7.5-10.3 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 1 assignment used, quality = 0.98: * HB3 ASP 62 + QD1 ILE 61 OK 98 98 100 99 3.2-3.7 1581/2.1=71, 3.8/2163=49, 466/4.6=39, 2.9/2637=39...(12) Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (4.10, 0.94, 14.08 ppm; 5.18 A increased from 4.36 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 62 + QD1 ILE 61 OK 100 100 100 100 4.6-5.2 2.9/2159=81, 2.9/2163=73, 2637=72, 5.9/196=59...(16) HA2 GLY 47 + QD1 ILE 61 OK 91 94 100 97 3.8-5.5 2633/196=85, 2555/325=72, 1583/2.1=32 Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (4.26, 0.94, 14.08 ppm; 5.04 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 43 + QD1 ILE 61 far 0 99 0 - 9.5-11.1 Violated in 20 structures by 5.31 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 0 98 0 - 6.3-7.4 Violated in 20 structures by 1.79 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 3.7-4.1 1591/2.1=88, 1574/196=86, 1594/2.1=76, 3.6/325=72...(17) 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 2.1-3.2 1051=90, 1.7/2158=81, 1592/2.1=65, 1593/2.1=60...(15) H ARG 52 - QD1 ILE 61 far 0 73 0 - 9.8-10.6 H CYS 53 - QD1 ILE 61 far 0 98 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (8.79, 0.94, 14.08 ppm; 4.27 A increased from 4.02 A): 2 out of 3 assignments used, quality = 0.98: * H ILE 61 + QD1 ILE 61 OK 95 95 100 100 3.8-4.1 462=83, 456/2.1=82, 1576/196=80, 460/2.1=75...(13) H ASN 65 + QD1 ILE 61 OK 60 96 68 92 4.4-5.0 1012/1051=51, 417/2158=49, 422/2163=38, 1586/2.1=24...(7) H HIS 51 - QD1 ILE 61 far 0 99 0 - 7.7-8.8 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.78: * H LYS 80 + HA LEU 79 OK 78 78 100 100 3.5-3.5 3.6=100 H LYS 76 - HA LEU 79 far 0 43 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (7.85, 3.87, 57.73 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.83: * H LEU 79 + HA LEU 79 OK 68 68 100 100 2.8-2.8 3.0=100 H LEU 82 + HA LEU 79 OK 47 50 100 94 3.3-3.9 1497=48, 4.3/2175=43, 532/2174=39, 3.9/1679=39...(8) H SER 83 - HA LEU 79 far 12 83 15 - 3.9-5.3 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.60, 4.14, 68.64 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.61: * H HIS 69 + HB THR 68 OK 61 61 100 99 3.0-3.1 486=71, 489/2.1=56, 851/849=54, ~51=38...(13) H HIS 69 - HB THR 64 far 0 84 0 - 7.7-8.5 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 7 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 - 5.8-6.3 H MET 98 - HB THR 68 far 0 68 0 - 6.0-51.1 H ALA 95 - HB THR 64 far 0 92 0 - 8.1-45.2 H ALA 95 - HB THR 68 far 0 69 0 - 8.6-43.6 H SER 100 - HB THR 68 far 0 67 0 - 9.3-55.5 H MET 98 - HB THR 64 far 0 91 0 - 10.0-53.0 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 97 1.9-3.7 2.1/2175=76, 3.0/1679=50, 532/1497=48, 3.0/1678=39 HG LEU 54 - HA LEU 79 far 0 91 0 - 7.9-15.4 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 = 0.83: * QD2 LEU 82 + HA LEU 79 OK 83 89 100 94 1.8-3.6 2.1/2174=65, 3.1/1679=44, 2525/2519=41, 3.1/1678=33...(7) QD2 LEU 54 - HA LEU 79 far 0 85 0 - 8.1-13.2 Violated in 1 structures by 0.00 A. Peak 2176 from c13no.peaks (2.96, 2.85, 58.03 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.84: * HB3 HIS 69 + HA LEU 66 OK 84 93 100 90 2.2-3.2 482/490=48, 1.8/2177=36, 3.0/2178=33, 2481/3.7=24...(9) HE3 LYS 67 - HA LEU 66 far 0 86 0 - 5.9-9.0 HG SER 63 - HA LEU 66 far 0 96 0 - 6.4-9.0 HB2 TYR 59 - HA LEU 66 far 0 93 0 - 8.1-9.8 HD2 ARG 52 - HA LEU 66 far 0 96 0 - 8.4-11.1 HD2 ARG 58 - HA LEU 66 far 0 84 0 - 9.0-10.5 HB2 HIS 75 - HA LEU 66 far 0 96 0 - 9.1-10.4 Violated in 0 structures by 0.00 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 94 96 100 97 3.1-3.6 1.8/2176=83, 483/490=57, 3.0/2178=39, 1898/1163=27 HB2 PHE 60 + HA LEU 66 OK 83 95 95 92 3.8-4.8 2275/3.0=45, 2281/1163=41, 1895/3.7=41, ~110=32...(6) HB3 TYR 59 - HA LEU 66 far 0 91 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2178 from c13no.peaks (4.27, 2.85, 58.03 ppm; 5.50 A increased from 4.51 A): 1 out of 1 assignment used, quality = 0.67: HA HIS 69 + HA LEU 66 OK 67 67 100 100 5.0-5.5 3.0/2176=93, 2.9/490=92, 3.0/2177=47, 51/7.2=39...(8) Violated in 2 structures by 0.00 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 SER 63 - HB THR 64 far 0 88 0 - 5.7-5.9 HA LYS 67 - HB THR 68 far 0 42 0 - 5.7-5.9 HA3 GLY 99 - HB THR 68 far 0 72 0 - 7.5-53.7 HA SER 63 - HB THR 68 far 0 65 0 - 7.7-8.1 HA PHE 70 - HB THR 68 far 0 58 0 - 7.8-7.9 HA THR 68 - HB THR 64 far 0 91 0 - 7.9-8.5 HA LYS 67 - HB THR 64 far 0 61 0 - 8.1-8.4 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 96 + HB THR 68 far 0 71 0 - 7.4-47.8 Violated in 20 structures by 30.43 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 3.1-3.7 1537=100, 2680/2682=38, 614/6.9=22, 7.8/2187=15...(8) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (1.42, 4.03, 59.78 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.67: HG2 LYS 77 + HA LYS 73 OK 67 98 100 68 4.1-4.3 844=47, 1.8/2702=17, 7.8/1537=16, 832/825=9...(6) HG2 ARG 78 - HA LYS 73 far 0 90 0 - 8.1-9.7 HB2 LEU 79 - HA LYS 73 far 0 60 0 - 9.5-10.8 Violated in 3 structures by 0.02 A. Peak 2188 from c13no.peaks (0.74, 3.71, 60.22 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.57: * QD2 LEU 79 + HA LYS 76 OK 57 62 100 92 2.0-2.3 3.1/1656=50, 3.1/2578=49, 587/589=43, 265/1964=30...(6) QD2 LEU 66 - HA LYS 76 far 0 49 0 - 4.8-8.8 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 = 0.60: * HB3 PHE 70 + HA LYS 67 OK 60 65 100 93 2.7-3.1 2.4/1979=53, 4.1/1985=36, ~575=26, 566=26...(11) HE3 LYS 73 - HA LYS 67 far 0 69 0 - 8.0-13.2 HB3 PHE 60 - HA LYS 67 far 0 94 0 - 8.1-9.2 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 91 2.7-4.2 3.4/586=45, 3.4/2214=35, 5.9=30, ~512=22...(7) HE21 GLN 81 - HA ARG 78 far 5 55 10 - 3.8-6.8 H ARG 78 - HA GLN 81 far 0 47 0 - 6.8-7.4 H HIS 75 - HA ARG 78 far 0 36 0 - 7.4-8.1 H ARG 78 - HA GLU 91 far 0 62 0 - 9.9-26.9 Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.21, 2.02, 29.57 ppm; 3.76 A increased from 3.54 A): 1 out of 3 assignments used, quality = 0.89: H GLU 85 + HB2 GLU 85 OK 89 91 100 98 2.1-3.6 4.0=85, 900/1.8=52, 1841/3.0=40, 4.1/104=24...(6) H GLU 91 - HB2 GLU 85 far 0 80 0 - 5.8-15.9 H ALA 92 - HB2 GLU 85 far 0 84 0 - 7.7-19.9 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (7.54, 1.89, 29.57 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.95: * H ARG 78 + HB2 ARG 78 OK 95 95 100 100 2.5-2.7 3.9=99, 767/3.0=62, 1558/581=44, 2200/3.0=42...(11) HE21 GLN 81 - HB3 GLU 85 far 2 95 3 - 4.2-12.0 H HIS 75 - HB2 ARG 78 far 0 74 0 - 5.6-6.7 HE21 GLN 81 - HB2 ARG 78 far 0 99 0 - 6.7-9.8 H ARG 78 - HB3 GLU 85 far 0 91 0 - 7.9-15.3 QE PHE 70 - HB2 ARG 78 far 0 79 0 - 8.1-9.3 QE PHE 70 - HB3 GLU 85 far 0 74 0 - 10.0-21.9 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 1 assignment used, quality = 0.99: * HD2 ARG 78 + HB2 ARG 78 OK 99 99 100 100 2.9-3.9 3.7=100 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 1 assignment used, quality = 0.97: * HD3 ARG 78 + HB2 ARG 78 OK 97 97 100 100 3.4-4.2 3.7=100 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 2 assignments used, quality = 0.95: * HG3 GLU 85 + HB3 GLU 85 OK 95 95 100 100 2.4-3.0 3.0=100 HG3 GLU 85 - HB2 ARG 78 far 0 99 0 - 9.7-15.9 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 2.7-4.6 767/3.0=88, 3.0/1459=88, 2193/3.7=77, 2200/3.0=71...(12) HE21 GLN 81 - HD2 ARG 78 far 5 72 8 - 4.4-8.5 H HIS 75 - HD2 ARG 78 far 0 48 0 - 6.4-8.0 QE PHE 70 - HD2 ARG 78 far 0 52 0 - 8.7-11.9 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 2.3-3.7 767/1.8=96, 5.1=85, 2193/3.0=83, 2199/3.0=63...(15) H HIS 75 - HG2 ARG 78 far 2 72 3 - 5.1-6.6 HE21 GLN 81 - HG2 ARG 78 far 0 98 0 - 6.8-10.2 QE PHE 70 - HG2 ARG 78 far 0 77 0 - 7.5-10.3 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 1.9-2.7 586=86, 1919/2.1=80, 3.0/939=75, 1661/3.1=65...(11) H LEU 82 - QD1 LEU 79 far 0 67 0 - 5.2-6.4 H SER 83 - QD1 LEU 79 far 0 100 0 - 5.9-7.4 H SER 72 - QD1 LEU 79 far 0 70 0 - 7.1-8.8 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 = 0.98: * HE1 HIS 75 + QD1 LEU 79 OK 96 97 100 98 2.4-3.5 46=81, 45/2.1=80, 4.2/2624=47, 7.5/2203=8 H LYS 77 + QD1 LEU 79 OK 52 100 78 68 4.4-5.7 7.2/2201=28, 836/7.4=25, 1557/7.2=19, 4.7/2203=16 Violated in 0 structures by 0.00 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 3.9-4.5 5.1=79, 550/2.1=78, 3.6/939=77, 4.2/1337=73...(15) H LYS 76 + QD1 LEU 79 OK 47 59 85 94 3.9-5.4 ~2188=50, ~1656=35, ~2578=35, ~1657=35...(8) H HIS 69 - QD1 LEU 79 far 0 70 0 - 8.7-9.9 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 2.8-2.9 3.0=100 H LYS 76 - HA LYS 80 far 0 45 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (7.61, 1.91, 32.39 ppm; 3.44 A): 3 out of 12 assignments used, quality = 0.99: H LYS 80 + HB2 LYS 80 OK 90 93 100 96 2.1-2.9 4.0=63, 540/1.8=35, 510/4.2=33, 543/3.8=31...(15) * H LYS 80 + HB3 LYS 80 OK 90 93 100 96 2.3-3.6 4.0=63, 540/1.8=35, 510/4.2=33, 543/3.8=31...(15) H LYS 76 + HB3 LYS 76 OK 48 50 100 96 2.6-3.3 3.7=78, 612/3.0=28, 827/4.5=20, ~170=19...(13) H LYS 80 - HB3 LYS 76 far 0 87 0 - 4.4-5.6 H HIS 69 - HB3 LYS 67 far 0 34 0 - 4.7-5.4 H LYS 76 - HB3 LYS 73 far 0 50 0 - 4.9-5.8 H LYS 76 - HB2 LYS 80 far 0 55 0 - 5.9-7.0 H LYS 76 - HB3 LYS 80 far 0 55 0 - 6.1-8.7 H LYS 76 - HB3 LYS 67 far 0 28 0 - 6.4-9.7 H HIS 69 - HB3 LYS 76 far 0 59 0 - 7.8-11.7 H LYS 80 - HB3 LYS 73 far 0 87 0 - 8.2-10.2 H LYS 80 - HB3 LYS 67 far 0 53 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (7.61, 1.49, 25.08 ppm; 4.71 A increased from 4.18 A): 2 out of 4 assignments used, quality = 0.85: * H LYS 80 + HG3 LYS 80 OK 66 66 100 100 3.4-4.6 4.6=100 H LYS 80 + HG2 LYS 80 OK 57 57 100 100 2.1-4.6 4.6=100 H LYS 76 - HG2 LYS 80 far 0 30 0 - 5.5-8.9 H LYS 76 - HG3 LYS 80 far 0 35 0 - 5.9-8.9 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 3 assignments used, quality = 0.91: * HE22 GLN 81 + HG3 GLN 81 OK 91 91 100 100 3.4-4.1 3.4=100 HE ARG 94 - HG3 GLN 81 far 0 91 0 - 8.1-32.2 HE22 GLN 89 - HG3 GLN 81 far 0 62 0 - 8.6-23.3 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 2.1-3.6 3.4=100 H ARG 78 - HG3 GLN 81 far 0 62 0 - 5.0-7.5 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 1 assignment used, quality = 0.76: * H GLN 81 + HG3 GLN 81 OK 76 76 100 99 2.9-4.0 2213/1.8=73, 512=72, 2.9/586=58, 508/3.0=51...(12) 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 9 assignments used, quality = 0.99: * HE22 GLN 81 + HG2 GLN 81 OK 91 91 100 100 3.4-3.9 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 0 93 0 - 5.7-13.6 HE ARG 94 - HG2 GLN 89 far 0 93 0 - 6.0-12.5 HE ARG 94 - HG2 GLN 81 far 0 91 0 - 8.6-33.2 HE22 GLN 81 - HG3 GLN 89 far 0 93 0 - 8.9-22.7 HE22 GLN 89 - HG2 GLN 81 far 0 62 0 - 9.0-24.8 HE22 GLN 81 - HG2 GLN 89 far 0 93 0 - 9.2-22.9 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 2.1-3.3 3.4=100 H ARG 78 - HG2 GLN 81 far 0 62 0 - 5.3-8.4 HE21 GLN 81 - HG3 GLN 89 far 0 78 0 - 7.4-23.8 HE21 GLN 81 - HG2 GLN 89 far 0 78 0 - 9.1-23.8 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 3 assignments used, quality = 0.76: * H GLN 81 + HG2 GLN 81 OK 76 77 100 99 2.6-4.4 2210/1.8=78, 513=59, 508/3.0=53, 2.9/2214=47...(12) H GLN 81 - HG3 GLN 89 far 0 78 0 - 8.0-23.6 H GLN 81 - HG2 GLN 89 far 0 78 0 - 9.5-23.4 Violated in 3 structures by 0.03 A. Peak 2214 from c13no.peaks (4.15, 2.40, 34.10 ppm; 3.69 A): 2 out of 12 assignments used, quality = 0.98: * HA GLN 81 + HG2 GLN 81 OK 97 97 100 100 2.0-3.6 3.9=88, 586/1.8=65, 2.9/2213=50, 2217/3.4=45...(8) HA GLU 93 + HG2 GLN 89 OK 25 86 50 57 2.0-6.3 3.0/298=50, ~2567=14 HA GLU 93 - HG3 GLN 89 poor 14 86 30 53 2.0-7.4 ~298=33, 3.0/2567=18, ~2567=14 HA GLU 91 - HG3 GLN 89 far 5 96 5 - 4.1-8.1 HA ARG 78 - HG2 GLN 81 lone 4 62 33 18 3.4-6.0 2427/2213=7, 586/1.8=5, 2589/3.0=5 HA GLU 91 - HG2 GLN 89 far 0 96 0 - 4.3-7.1 HA LYS 80 - HG2 GLN 81 far 0 72 0 - 5.3-7.4 HA GLN 81 - HG3 GLN 89 far 0 98 0 - 6.0-21.4 HA GLN 81 - HG2 GLN 89 far 0 98 0 - 7.7-21.2 HA LYS 80 - HG3 GLN 89 far 0 74 0 - 7.8-22.3 HA ARG 78 - HG2 GLN 89 far 0 63 0 - 8.9-26.0 HA LYS 80 - HG2 GLN 89 far 0 74 0 - 9.0-23.3 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 2.1-3.4 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 = 0.84: * HE21 GLN 81 + HA GLN 81 OK 84 90 100 94 2.7-4.2 3.4/586=53, 3.4/2214=41, 5.9=32, ~512=24...(7) QE PHE 70 - HA LEU 54 far 0 80 0 - 5.1-6.4 H ARG 78 - HA GLN 81 far 0 79 0 - 6.8-7.4 H ARG 78 - HA GLU 91 far 0 72 0 - 9.9-26.9 Violated in 4 structures by 0.02 A. Peak 2218 from c13no.peaks (7.87, 4.40, 59.33 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.74: * H SER 83 + HA SER 83 OK 74 74 100 100 2.7-2.9 2.9=100 H LEU 82 - HA SER 83 far 0 98 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (7.87, 3.98, 63.76 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.65: * 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 far 7 96 8 - 4.1-5.6 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 2.9-3.5 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 = 0.87: * H VAL 84 + HB3 SER 83 OK 87 94 100 93 2.9-4.2 560=79, 4.6/665=48, 901/7.6=16, 561/8.4=12 Violated in 1 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 2.7-3.9 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 1 assignment used, quality = 0.96: * HB3 CYS 53 + HB2 CYS 53 OK 96 96 100 100 1.8-1.8 1.8=100 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 = 0.94: * HB2 CYS 56 + HB2 CYS 53 OK 94 94 100 100 2.1-2.8 2017=97, 1.8/2016=76, 4.0/2250=45, 4.4/477=35...(7) Violated in 0 structures by 0.00 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 - 9.1-12.0 Violated in 20 structures by 6.12 A. Peak 2234 from c13no.peaks (0.94, 2.94, 31.51 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.75: HB2 ARG 58 + HB2 CYS 53 OK 64 65 100 98 2.8-4.8 4.0/2243=57, 2023/2016=56, 2020/2017=54, 2238/1.8=32...(10) * HG LEU 66 + HB2 CYS 53 OK 32 99 33 100 5.3-6.2 2.1/2235=85, ~2239=67, 2643/3.0=65, 157/152=63...(12) 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 3.3-3.9 2239/1.8=85, 1899/3.0=63, 158/152=60, 764/753=57...(11) Violated in 0 structures by 0.00 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 far 11 76 15 - 3.2-4.4 HD2 ARG 58 - HB3 CYS 53 far 0 90 0 - 7.0-7.7 HB2 TYR 59 - HB3 CYS 53 far 0 76 0 - 7.8-8.4 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 - 8.8-10.8 Violated in 20 structures by 4.93 A. Peak 2238 from c13no.peaks (0.94, 2.77, 31.51 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.99: * HG LEU 66 + HB3 CYS 53 OK 97 100 98 100 3.9-4.7 2.1/2239=87, 2643/3.0=62, ~2235=60, 139/136=58...(11) HB2 ARG 58 + HB3 CYS 53 OK 60 68 100 88 4.0-5.1 4.0/661=52, 2234/1.8=50, 2475/2246=24, ~1098=17 Violated in 0 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 1.8-2.6 2235/1.8=68, 1899/3.0=55, 182/180=50, 764/754=47...(10) Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (4.96, 2.94, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.70: * HA CYS 53 + HB2 CYS 53 OK 70 70 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2241 from c13no.peaks (6.22, 2.94, 31.51 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.79: * HD2 HIS 69 + HB2 CYS 53 OK 79 79 100 99 3.0-4.7 2245/1.8=90, 1905/2235=58, 295/2248=47, 4.2/323=26...(6) Violated in 0 structures by 0.00 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 2.0-3.8 2246/1.8=79, 758/753=56, ~255=51, 1907/2235=48...(10) 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 2.5-4.1 2247/1.8=72, 757/753=65, 656/2017=51, 470/477=49...(10) Violated in 0 structures by 0.00 A. Peak 2244 from c13no.peaks (4.97, 2.77, 31.51 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.89: * HA CYS 53 + HB3 CYS 53 OK 89 89 100 100 2.4-2.5 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 = 0.81: * HD2 HIS 69 + HB3 CYS 53 OK 81 83 100 98 2.1-4.0 180=83, 2241/1.8=65, 1905/2239=50, 295/136=44 Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (6.76, 2.77, 31.51 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.65: * QE PHE 60 + HB3 CYS 53 OK 65 65 100 100 2.0-3.5 2242/1.8=77, 2.2/255=67, 758/754=52, 1907/2239=51...(9) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (7.28, 2.77, 31.51 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.76: * H ARG 58 + HB3 CYS 53 OK 76 76 100 100 3.4-4.7 2243/1.8=87, 661=83, 757/4.0=69, 663/2246=44...(6) 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 2.9-5.0 136/1.8=97, 133/3.0=82, 141/2235=70, 295/2241=56...(7) H HIS 69 - HB2 CYS 53 far 0 93 0 - 6.7-8.2 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 2.5-3.4 2253/1.8=64, 4.0/2017=63, 4.0/2016=59, 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 2.2-4.1 136=90, 133/3.0=79, 2248/1.8=76, 141/2239=71...(8) H HIS 69 - HB3 CYS 53 far 5 96 5 - 5.5-6.6 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 2.4-4.5 2250/1.8=93, 797/7.8=32, 7.7/2247=30, 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 3 assignments used, quality = 0.92: H ILE 61 + HB2 ASN 65 OK 78 85 100 91 3.9-4.2 464=52, 2259/1.8=43, 994/2559=38, 459/1792=32...(6) * H ASN 65 + HB2 ASN 65 OK 63 63 100 100 3.5-3.6 3.9=100 H HIS 51 - HB2 ASN 65 far 0 85 0 - 8.5-9.9 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 3 assignments used, quality = 0.72: H ILE 61 + HB3 ASN 65 OK 55 56 100 97 2.9-3.3 464/1.8=56, 994/2558=47, 1576/1568=46, 4.6/1523=43...(6) * 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 - 7.5-8.5 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 = 0.97: * H LYS 77 + HE3 LYS 76 OK 97 100 100 98 3.3-4.3 828/3.9=48, 1932/2262=47, 3.0/203=41, 1926/3.9=39...(9) HE1 HIS 75 - HE3 LYS 67 far 2 89 3 - 4.7-13.5 H LYS 77 - HE3 LYS 67 far 0 94 0 - 5.2-12.4 H SER 63 - HE3 LYS 67 far 0 52 0 - 5.5-9.4 H LYS 77 - HE3 LYS 80 far 0 70 0 - 5.7-9.4 H SER 63 - HE3 LYS 80 far 0 35 0 - 7.0-17.2 H SER 63 - HE3 LYS 76 far 0 60 0 - 8.4-15.4 HE1 HIS 75 - HE3 LYS 76 far 0 96 0 - 8.7-10.1 HE1 HIS 75 - HE3 LYS 80 far 0 64 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (2.97, 1.42, 25.34 ppm; 4.16 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.67: HE3 LYS 76 + HG2 LYS 77 OK 67 100 100 67 3.3-4.0 2261/1932=43, 203/4.1=29, 2645/6.9=9, 609/7.8=7 HE3 LYS 80 - HG2 LYS 77 far 0 87 0 - 5.0-9.3 HD2 ARG 94 - HG2 LYS 77 far 0 100 0 - 5.8-32.8 HB2 HIS 75 - HG2 LYS 77 far 0 100 0 - 6.2-7.0 HE3 LYS 67 - HG2 LYS 77 far 0 97 0 - 7.0-13.6 HG SER 63 - HG2 LYS 77 far 0 100 0 - 8.0-15.7 Violated in 1 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 = 0.87: H LYS 77 + HB3 LYS 76 OK 71 97 83 89 2.3-4.3 824=43, 1302/3.7=33, 828/3.0=31, 1926/3.0=21...(13) * H LYS 77 + HB3 LYS 77 OK 55 59 100 92 2.3-2.5 824=50, 830/3.0=35, 832/3.0=31, 1557/4.2=19...(13) H LYS 77 - HB2 LYS 80 far 0 97 0 - 4.4-5.5 H LYS 77 - HB3 LYS 80 far 0 97 0 - 4.4-7.0 H LYS 77 - HB3 LYS 73 far 0 87 0 - 4.5-5.6 HE1 HIS 75 - HB3 LYS 76 far 0 93 0 - 5.8-8.9 H SER 63 - HB3 LYS 67 far 0 38 0 - 6.1-7.1 H LYS 77 - HB3 LYS 67 far 0 75 0 - 7.6-11.8 HE1 HIS 75 - HB3 LYS 67 far 0 69 0 - 8.0-10.9 H SER 63 - HB3 LYS 76 far 0 56 0 - 8.6-14.5 HE1 HIS 75 - HB2 LYS 80 far 0 92 0 - 8.7-11.2 HE1 HIS 75 - HB3 LYS 77 far 0 54 0 - 8.9-9.5 H SER 63 - HB2 LYS 80 far 0 55 0 - 9.2-16.6 HE1 HIS 75 - HB3 LYS 80 far 0 92 0 - 9.3-12.7 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 2.7-2.8 3.0=100 HE1 HIS 75 - HA LYS 77 far 0 95 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (1.91, 4.03, 59.35 ppm; 3.21 A increased from 3.02 A): 3 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 45 98 90 51 2.2-3.9 4.0/2417=26, 639=21, 1.8/2577=11, 3.8/2691=6 HB3 LYS 80 + HA LYS 77 OK 34 98 70 50 2.2-4.6 4.0/2417=26, 639=15, 1.8/639=14, 3.8/2691=6 HB3 LYS 76 - HA LYS 77 far 0 97 0 - 3.9-5.7 HB3 LYS 73 - HA LYS 77 far 0 99 0 - 5.3-7.1 HB2 ARG 78 - HA LYS 77 far 0 87 0 - 5.7-6.0 HB3 GLU 85 - HA LYS 77 far 0 99 0 - 5.9-14.2 HB3 HIS 75 - HA LYS 77 far 0 83 0 - 8.3-8.5 HB3 LYS 67 - HA LYS 77 far 0 93 0 - 8.6-13.5 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 2.3-2.7 879=78, 881/1.8=68, 459/458=55, 887/3.0=49...(13) 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): 2 out of 3 assignments used, quality = 1.00: * H ILE 61 + HB3 PHE 60 OK 100 100 100 100 2.0-2.4 458=93, 461/1.8=78, 994/2.5=67, 459/2270=49...(11) H ASN 65 + HB3 PHE 60 OK 52 71 100 73 3.8-4.3 3.9/1699=39, 422/2270=38, 7.5/1878=18, 2165/6.9=8 H HIS 51 - HB3 PHE 60 far 0 99 0 - 6.0-6.6 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 2.5-2.6 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 = 0.82: * H LEU 66 + HB2 PHE 60 OK 82 89 100 92 3.6-4.3 4.8/1895=56, 1649/2281=55, 3.0/2177=39, 713/2704=30 H LEU 50 - HB2 PHE 60 far 0 60 0 - 6.3-7.7 H ARG 58 - HB2 PHE 60 far 0 100 0 - 7.8-8.5 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 2.9-3.6 2270/1.8=97, 881=84, 459/461=76, 887/3.0=68...(13) 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 3.3-3.6 4.6=94, 458/1.8=80, 994/2.5=65, 4.6/881=48...(12) H HIS 51 + HB2 PHE 60 OK 63 90 95 73 4.7-5.1 439=66, 1522/3.9=19 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 3.5-4.2 113/2.5=99, 2.1/1895=88, 1878/1.8=84, 158/4.4=70...(12) 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 = 0.98: * HG3 LYS 73 + HA LYS 73 OK 92 99 100 93 2.6-2.7 4.2=62, 3.0/2699=42, 408/3.0=33, 310/3.6=22...(7) HD3 LYS 76 + HA LYS 73 OK 47 75 100 62 2.5-3.5 1.8/2682=46, 608/1537=19, 3.8/2577=8, ~408=4 HG3 LYS 76 + HA LYS 73 OK 43 92 63 76 1.9-4.4 3.0/2682=39, 1922/1537=30, 3.0/2577=11, 528/6.9=10...(9) HG2 ARG 71 - HA LYS 73 far 0 73 0 - 7.4-9.9 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 2.7-2.8 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 2 assignments used, quality = 0.79: * H TYR 59 + HB2 TYR 59 OK 79 79 100 100 3.6-3.8 4.0=87, 812/1.8=82, 815/2.5=69, 811/6.1=25...(12) H SER 63 - HB2 TYR 59 far 0 78 0 - 9.4-10.2 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 2.3-2.5 2.5=100 QD PHE 60 - HB3 TYR 59 far 0 57 0 - 5.0-5.5 QD TYR 59 - HB3 ASP 44 far 0 66 0 - 7.5-8.1 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 1 assignment used, quality = 0.90: H TYR 59 + HB3 TYR 59 OK 90 91 100 99 2.4-2.7 812=82, 2291/1.8=59, 815/2.5=53, 814/1773=19...(13) 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 - 6.2-6.8 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 PHE 60 - HB3 TYR 59 far 0 78 0 - 6.3-6.8 QE TYR 59 - HB3 ASP 44 far 0 66 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (8.30, 0.74, 25.12 ppm; 5.31 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HE1 HIS 75 - QD2 LEU 79 Peak 2297 from c13no.peaks (1.35, 0.74, 25.14 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found: HG LEU 79 - QD2 LEU 79 Peak 2298 from c13no.peaks (1.42, 1.42, 19.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ALA 39 + QB ALA 39 OK 100 100 - 100 * QB ALA 55 + QB ALA 55 OK 59 59 - 100 Peak 2299 from c13no.peaks (4.63, 1.41, 19.55 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 2302 from c13no.peaks (3.18, 1.41, 19.55 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 58 + QB ALA 55 far 0 40 0 - 8.8-10.1 Violated in 20 structures by 5.36 A. Peak 2303 from c13no.peaks (8.30, 1.42, 19.55 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: * HE1 HIS 75 + QB ALA 55 far 0 58 0 - 4.5-8.3 H ASP 44 + QB ALA 39 far 0 99 0 - 8.8-10.2 Violated in 20 structures by 2.65 A. Peak 2304 from c13no.peaks (3.47, 1.41, 19.55 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: 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 2.5-2.9 4.0=74, 415/414=43, 242/2.1=33, 7.6/1045=11...(9) H PHE 70 - HB THR 64 far 0 68 0 - 9.6-10.3 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 4 assignments used, quality = 0.99: * H LYS 73 + HB3 LYS 73 OK 99 99 100 100 2.7-3.6 3.7=100 H LYS 73 - HB3 LYS 76 far 0 94 0 - 5.6-7.6 H LYS 73 - HB2 LYS 80 far 0 84 0 - 9.5-11.1 H LYS 73 - HB3 LYS 80 far 0 84 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (8.50, 1.91, 32.48 ppm; 4.06 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.99: * H ASP 74 + HB3 LYS 73 OK 99 99 100 100 2.4-4.0 302=100, 1521/3.7=49, 310/2.9=38, 6.6/1436=23...(9) H ASP 74 - HB3 LYS 76 far 0 94 0 - 5.6-7.6 H ASP 74 - HB2 LYS 80 far 0 84 0 - 8.7-9.9 H ASP 74 - HB3 LYS 80 far 0 84 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (8.99, 1.95, 32.48 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 73 + HB2 LYS 73 OK 99 99 100 100 2.7-3.6 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 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2311 from c13no.peaks (7.54, 4.03, 59.35 ppm; 4.31 A): 1 out of 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 2 99 3 - 3.9-8.5 H HIS 75 - HA LYS 77 far 0 74 0 - 6.4-6.6 QE PHE 70 - HA LYS 77 far 0 79 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.64, 4.03, 59.35 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: H LYS 76 + HA LYS 77 OK 99 99 100 100 4.9-5.0 827/3.0=92, 607/6.0=52, 6.5=50, 612/6.8=38...(10) Violated in 1 structures by 0.00 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 1 assignment used, quality = 0.94: * QB ALA 39 + HA ALA 39 OK 94 94 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.22, 4.30, 52.87 ppm; 3.56 A increased from 3.00 A): 1 out of 1 assignment used, quality = 0.87: * H GLU 40 + HA ALA 39 OK 87 87 100 100 2.3-3.6 3.6=99, 1562/2.1=69, 276/3.0=48, ~280=25...(8) Violated in 2 structures by 0.00 A. Peak 2316 from c13no.peaks (7.86, 4.30, 52.87 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H ALA 39 + HA ALA 39 OK 100 100 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 0.65: * H ALA 39 + HA ALA 39 OK 65 65 100 100 2.3-2.9 3.0=100 H GLY 49 - HA ALA 39 far 0 87 0 - 8.9-13.1 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 0 assignments used, quality = 0.00: 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): 1 out of 3 assignments used, quality = 0.72: * HB2 ASP 36 + QB ALA 39 OK 72 78 100 92 1.9-3.4 1753=60, 1.8/1754=56, 112/122=34, 37/2.9=20...(6) HB3 ASN 38 - QB ALA 39 far 4 74 5 - 4.2-5.7 HB3 CYS 53 - QB ALA 55 far 1 38 3 - 4.1-5.4 Violated in 0 structures by 0.00 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 3 assignments used, quality = 1.00: * HA GLU 85 + HB3 GLU 85 OK 100 100 100 100 2.2-2.8 3.0=100 HA TYR 87 - HB3 GLU 85 lone 6 98 33 19 4.2-8.8 8.1=14, ~252=5 HA GLU 85 - HB2 ARG 78 far 0 94 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.60, 2.03, 29.57 ppm; 4.11 A): 1 out of 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 5 98 5 - 4.4-7.5 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 2.3-2.6 4.6=98, 582/3.0=64, 1558/3.9=60, 1661/7.0=27...(9) H LEU 82 - HB2 ARG 78 far 0 67 0 - 5.9-6.9 H LEU 79 - HB3 GLU 85 far 0 82 0 - 6.0-14.8 H SER 83 - HB3 GLU 85 far 0 96 0 - 6.4-9.5 H LEU 82 - HB3 GLU 85 far 0 62 0 - 7.1-10.0 H SER 83 - HB2 ARG 78 far 0 99 0 - 7.7-8.8 H SER 72 - HB2 ARG 78 far 0 69 0 - 9.0-11.4 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 2 99 3 - 4.6-12.2 H ARG 78 + HB2 GLU 85 far 0 96 0 - 9.3-15.4 Reference assignment not found: H ARG 78 - HB3 ARG 78 Violated in 20 structures by 3.84 A. Peak 2337 from c13no.peaks (7.85, 2.02, 29.57 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 82 + HB2 GLU 85 far 0 67 0 - 5.6-10.4 H SER 83 + HB2 GLU 85 far 0 100 0 - 6.4-9.3 H LEU 79 + HB2 GLU 85 far 0 88 0 - 7.5-14.9 Reference assignment not found: H LEU 79 - HB3 ARG 78 Violated in 20 structures by 2.87 A. Peak 2338 from c13no.peaks (7.61, 1.71, 29.28 ppm; 5.02 A increased from 4.73 A): 1 out of 7 assignments used, quality = 0.97: * H LYS 80 + HD3 LYS 80 OK 97 97 100 100 2.6-4.8 3.0/729=87, 543/1.8=87, 5.9=62, 510/6.1=42...(15) H LYS 76 - HD3 LYS 80 poor 18 59 30 - 4.8-9.2 H HIS 69 - HD3 LYS 67 far 5 51 10 - 4.9-7.3 H LYS 76 - HD3 LYS 67 far 3 42 8 - 4.8-7.7 H LYS 76 - HD3 LYS 77 far 0 28 0 - 6.0-7.2 H LYS 80 - HD3 LYS 77 far 0 53 0 - 6.9-7.6 H LYS 80 - HD3 LYS 67 far 0 76 0 - 7.2-11.1 Violated in 0 structures by 0.00 A. Peak 2339 from c13no.peaks (1.46, 4.24, 57.41 ppm; 3.55 A): 0 out of 10 assignments used, quality = 0.00: * QB ALA 92 + HA GLN 89 far 7 93 8 - 3.6-7.9 QB ALA 92 + HA ARG 94 far 5 71 8 - 4.0-6.6 QB ALA 96 + HA ARG 94 far 1 59 3 - 4.0-7.5 QB ALA 96 + HA GLN 89 far 0 81 0 - 4.7-14.0 HG2 LYS 80 + HA ARG 94 far 0 65 0 - 5.7-28.6 HG3 LYS 80 + HA ARG 94 far 0 59 0 - 6.9-28.6 HD2 LYS 80 + HA ARG 94 far 0 50 0 - 8.4-30.0 HG3 LYS 80 + HA GLN 89 far 0 81 0 - 9.5-19.5 HG2 ARG 78 + HA GLN 89 far 0 66 0 - 9.6-27.4 HG2 LYS 80 + HA GLN 89 far 0 88 0 - 10.0-19.8 Violated in 20 structures by 0.78 A. Peak 2340 from c13no.peaks (8.50, 4.24, 57.41 ppm; 3.63 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.64: H GLU 90 + HA GLN 89 OK 64 64 100 100 2.3-3.5 3.6=100 H GLU 90 - HA ARG 94 far 0 45 0 - 6.2-12.7 H ASP 74 - HA ARG 94 far 0 69 0 - 9.6-37.1 Violated in 0 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 = 0.56: * H ARG 58 + HB3 CYS 56 OK 56 56 100 100 3.0-4.0 656/1.8=83, 470/4.4=76, 4.0/2023=70, 2243/2016=62...(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 2.4-3.0 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 2 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 0 36 0 - 4.0-5.0 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (3.86, 1.99, 32.36 ppm; 4.08 A increased from 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 46 58 80 99 2.4-5.0 ~763=66, ~653=59, ~630=58, 398/1.8=52...(8) 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): 0 out of 1 assignment used, quality = 0.00: * H ASN 38 + HA PRO 37 far 2 70 3 - 2.7-3.6 Violated in 20 structures by 0.78 A. Peak 2349 from c13no.peaks (8.21, 2.01, 30.54 ppm; 3.58 A increased from 3.37 A): 4 out of 9 assignments used, quality = 0.89: H GLU 40 + HB3 GLU 40 OK 67 68 100 99 2.4-3.8 1533/1.8=76, 4.0=71, 1529/3.0=46, 4.6/934=26...(9) H GLU 91 + HB3 GLU 90 OK 35 48 100 72 3.3-3.7 4.5=49, 207/202=39, 939/6.7=7 H GLU 91 + HB3 GLU 91 OK 30 33 100 90 2.5-3.8 3.8=83, 4.6/51=31, 207/7.1=10, 939/6.7=6 H ALA 92 + HB3 GLU 91 OK 28 36 100 78 1.9-3.5 51=68, 4.6/939=17, 49/6.0=16, 207/7.1=3 H GLU 93 - HB3 GLU 91 far 4 50 8 - 2.4-6.8 H ALA 92 - HB3 GLU 90 far 0 52 0 - 5.0-7.5 H GLU 85 - HB3 GLU 91 far 0 51 0 - 5.0-20.3 H GLU 93 - HB3 GLU 90 far 0 71 0 - 6.1-9.4 H GLU 85 - HB3 GLU 90 far 0 72 0 - 8.0-16.1 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 5 assignments used, quality = 0.79: H GLU 40 + HB2 GLU 40 OK 79 79 100 100 2.5-3.5 1533=98, 277/1.8=62, 1529/3.0=46, 2315/5.7=22...(7) H GLU 93 - HB3 ARG 94 far 9 50 18 - 3.7-6.2 H GLU 91 - HB3 ARG 94 far 0 33 0 - 4.3-10.9 H ALA 92 - HB3 ARG 94 far 0 36 0 - 4.5-9.3 H TYR 101 - HB3 HIS 75 far 0 80 0 - 10.0-53.1 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 3 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 91 far 0 47 0 - 7.9-24.7 HA PRO 43 - HB3 GLU 40 far 0 71 0 - 9.1-11.0 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 1 assignment used, quality = 0.00: H ASP 74 + HB3 GLU 91 far 0 48 0 - 7.6-29.8 Violated in 20 structures by 16.44 A. Peak 2353 from c13no.peaks (8.50, 1.98, 30.54 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H ASN 38 + HB3 GLU 40 far 0 70 0 - 5.6-9.7 Violated in 20 structures by 4.62 A. Peak 2354 from c13no.peaks (8.50, 2.32, 32.37 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.71: * H ASN 38 + HB2 PRO 37 OK 71 71 100 100 1.9-4.4 4.1=100 H ASN 38 - HB2 PRO 43 far 0 53 0 - 6.0-7.6 Violated in 1 structures by 0.01 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 2.0-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (4.43, 2.32, 32.37 ppm; 2.72 A increased from 2.56 A): 1 out of 4 assignments used, quality = 0.72: * HA PRO 37 + HB2 PRO 37 OK 72 72 100 100 2.3-2.7 2.3=100 HA PRO 37 - HB2 PRO 43 far 0 53 0 - 3.5-5.3 HA PHE 41 - HB2 PRO 37 far 0 51 0 - 6.7-8.9 HA PHE 41 - HB2 PRO 43 far 0 37 0 - 6.9-8.3 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): 1 out of 2 assignments used, quality = 0.95: * HA3 GLY 49 + HB3 LEU 45 OK 95 95 100 100 2.4-4.4 1.8/2096=89, 2097=89, 1998/3.1=76, 3.0/865=71...(11) HA3 GLY 49 - HB2 LEU 50 far 0 40 0 - 5.7-6.3 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 3.5-3.9 817=95, 1920/1.8=85, 811/3.8=74, 816/3.0=72...(10) HE1 HIS 69 - HG2 ARG 58 far 0 99 0 - 6.0-8.3 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 3 assignments used, quality = 0.70: * HA ARG 58 + HG2 ARG 58 OK 70 70 100 100 2.4-3.5 3.8=100 HA TYR 101 - HG2 ARG 58 far 0 97 0 - 7.2-67.3 HA LEU 45 - HG2 ARG 58 far 0 100 0 - 9.3-11.2 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 2.3-3.0 3.0=100 HD3 PRO 46 - HG2 ARG 58 far 0 62 0 - 7.6-9.5 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 2.5-3.0 3.0=100 HB2 CYS 53 - HG2 ARG 58 far 0 67 0 - 5.1-7.1 HB2 TYR 59 - HG2 ARG 58 far 0 100 0 - 7.1-7.6 HD2 ARG 52 - HG2 ARG 58 far 0 92 0 - 7.4-10.6 HB3 HIS 69 - HG2 ARG 58 far 0 100 0 - 7.7-10.5 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 3 assignments used, quality = 0.71: * HA ARG 58 + HG3 ARG 58 OK 71 71 100 100 2.4-3.6 3.8=100 HA TYR 101 - HG3 ARG 58 far 0 98 0 - 6.4-67.3 HA LEU 45 - HG3 ARG 58 far 0 100 0 - 8.6-11.5 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 3 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 - 6.7-9.6 HD3 ARG 94 - HG LEU 79 far 0 65 0 - 9.6-35.4 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 2.4-3.0 3.0=100 HE3 LYS 67 - HG LEU 79 far 3 67 5 - 3.3-12.8 HB2 CYS 53 - HG3 ARG 58 far 0 68 0 - 4.9-7.0 HB2 HIS 75 - HG LEU 79 far 0 91 0 - 5.2-6.5 HB2 TYR 59 - HG3 ARG 58 far 0 100 0 - 5.4-7.7 HE3 LYS 76 - HG LEU 79 far 0 93 0 - 6.0-6.8 HG SER 63 - HG LEU 79 far 0 91 0 - 7.1-11.0 HB3 HIS 69 - HG3 ARG 58 far 0 100 0 - 7.6-9.9 HD2 ARG 52 - HG3 ARG 58 far 0 93 0 - 8.0-11.1 HD2 ARG 52 - HG LEU 79 far 0 93 0 - 9.3-16.5 HB3 HIS 69 - HG LEU 79 far 0 100 0 - 9.9-12.8 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 3 assignments used, quality = 1.00: HB3 ARG 58 + HG2 ARG 58 OK 99 99 100 100 2.5-3.0 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 - 9.9-11.8 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 = 0.91: * H TYR 101 + HB2 TYR 101 OK 91 92 100 99 2.8-3.7 3.8=92, 80/1.8=79, 86/4.4=32, 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 2.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (1.86, 1.86, 31.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HB3 ARG 71 + HB3 ARG 71 OK 77 77 - 100 Peak 2380 from c13no.peaks (4.64, 3.15, 30.21 ppm; 3.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2381 from c13no.peaks (4.76, 3.15, 30.21 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 2382 from c13no.peaks (7.28, 2.95, 43.92 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.60: * H ARG 58 + HD2 ARG 58 OK 60 61 100 99 4.6-4.8 651/3.5=67, 657/3.0=66, 3.0/1395=54, 4.7/2151=49...(9) H ARG 58 - HD2 ARG 52 far 11 72 15 - 3.9-7.4 H LEU 50 - HD2 ARG 52 far 9 89 10 - 5.0-8.2 H LEU 50 - HD2 ARG 58 far 0 77 0 - 10.0-11.6 Violated in 1 structures by 0.00 A. Peak 2383 from c13no.peaks (0.28, 3.81, 60.97 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.97: * QD1 LEU 66 + HA SER 63 OK 97 97 100 100 4.8-5.0 2.1/1967=91, 3.1/1965=88, 3.1/1966=80, 2.1/2708=75...(11) Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (3.05, 0.81, 23.15 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.98: * HB3 PHE 41 + QD2 LEU 50 OK 98 99 100 99 2.1-4.5 1611=66, 2.4/2507=58, 2107/2.1=55, ~125=46...(6) Violated in 2 structures by 0.02 A. Peak 2385 from c13no.peaks (4.14, 0.81, 23.15 ppm; 3.11 A increased from 2.93 A): 1 out of 2 assignments used, quality = 0.93: * HA LEU 50 + QD2 LEU 50 OK 93 95 100 98 2.0-3.1 319=89, 3.0/2104=37, 3.6/2663=21, ~2511=20...(7) HA LYS 80 - QD2 LEU 50 far 0 90 0 - 8.2-16.1 Violated in 0 structures by 0.00 A. Peak 2386 from c13no.peaks (8.14, 0.80, 23.15 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.77: H ASP 42 + QD2 LEU 50 OK 77 79 100 97 3.6-4.7 507=65, 4.3/2384=55, 1578/2.1=51, 4.6/2507=46...(8) H GLY 48 - QD2 LEU 50 far 0 79 0 - 5.5-7.0 Violated in 1 structures by 0.00 A. Peak 2387 from c13no.peaks (7.53, 1.88, 30.86 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.87: * H HIS 75 + HB3 HIS 75 OK 87 87 100 100 2.6-3.0 4.0=100 H ARG 78 - HB3 HIS 75 far 0 92 0 - 6.0-6.3 H HIS 75 - HB3 ARG 71 far 0 81 0 - 7.4-8.5 HE21 GLN 81 - HB3 ARG 94 far 0 50 0 - 9.9-31.2 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 3.8-4.1 4.7=83, 2028/1.8=81, 1280/519=69, 615/4.0=42...(13) HE21 GLN 89 - HB3 ARG 94 far 2 32 8 - 4.4-10.1 H LYS 76 - HB3 ARG 71 far 0 82 0 - 7.8-9.5 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 7 assignments used, quality = 0.86: HA HIS 75 + HB3 HIS 75 OK 86 86 100 100 2.3-2.4 3.0=100 HA GLU 91 - HB3 ARG 94 far 3 38 8 - 3.6-11.9 HB THR 68 - HB3 ARG 71 far 0 80 0 - 7.0-8.4 HB THR 64 - HB3 ARG 94 far 0 48 0 - 8.1-43.9 HA ARG 78 - HB3 HIS 75 far 0 92 0 - 8.2-8.8 HA ALA 55 - HB3 HIS 75 far 0 81 0 - 9.4-11.7 HA HIS 75 - HB3 ARG 71 far 0 80 0 - 9.5-10.5 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 3 assignments used, quality = 0.88: HD2 HIS 75 + HB3 HIS 75 OK 88 88 100 100 3.6-3.8 4.0=100 HD2 HIS 75 - HB3 ARG 71 far 0 82 0 - 7.1-8.5 HD22 ASN 65 - HB3 ARG 94 far 0 35 0 - 9.4-47.7 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 2 assignments used, quality = 0.97: * H CYS 53 + HB2 CYS 53 OK 97 97 100 100 2.2-3.6 4.0=100 H ARG 52 - HB2 CYS 53 far 0 68 0 - 6.3-7.3 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 2.5-3.0 4.0=100 H ARG 52 - HB3 CYS 53 far 0 71 0 - 5.7-6.2 HD21 ASN 65 - HB3 CYS 53 far 0 93 0 - 9.2-12.6 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 2.0-2.1 2.9=100 HE1 HIS 69 - QB ALA 55 far 3 33 10 - 2.2-5.4 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 0 65 0 - 5.9-7.1 HA3 GLY 49 + QB ALA 39 far 0 87 0 - 8.2-11.6 Violated in 20 structures by 1.93 A. Peak 2401 from c13no.peaks (3.86, 1.41, 19.55 ppm; 4.47 A increased from 4.21 A): 2 out of 3 assignments used, quality = 0.83: HD2 PRO 37 + QB ALA 39 OK 75 89 100 85 3.5-4.4 4.8/1753=42, 4.8/1754=39, 4.8/122=38, 5.6/1530=32 HD3 PRO 37 + QB ALA 39 OK 30 89 40 85 4.7-5.8 4.8/1753=42, 4.8/1754=39, 4.8/122=38, 5.6/1530=32 HD2 PRO 43 - QB ALA 39 far 0 71 0 - 6.6-7.9 Violated in 0 structures by 0.00 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 - 3.9-4.2 HA ALA 96 - QB ALA 55 far 0 43 0 - 9.3-40.5 HA VAL 102 - QB ALA 55 far 0 26 0 - 9.8-51.9 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 11 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 2.0-3.8 3.9=94, 3.0/684=18, 6.3/57=17, 6.3/170=11 HB2 HIS 75 - HB3 ARG 71 far 0 83 0 - 6.8-7.8 HE3 LYS 67 - HB3 HIS 75 far 0 92 0 - 6.8-12.4 HB3 HIS 69 - HB3 ARG 71 far 0 63 0 - 6.9-8.3 HE3 LYS 76 - HB3 HIS 75 far 0 88 0 - 7.0-8.3 HE3 LYS 76 - HB3 ARG 94 far 0 50 0 - 7.1-32.7 HE3 LYS 76 - HB3 ARG 71 far 0 82 0 - 7.6-11.2 HB3 HIS 69 - HB3 HIS 75 far 0 69 0 - 8.1-9.5 HE3 LYS 67 - HB3 ARG 71 far 0 86 0 - 8.4-12.7 HE3 LYS 80 - HB3 ARG 94 far 0 49 0 - 8.5-30.8 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (7.12, 1.50, 26.00 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.93: * HD2 HIS 75 + HG2 LYS 76 OK 93 94 100 100 2.7-3.8 217=87, 2681/1.8=71, 1964/170=59, 615/612=46...(8) QD TYR 87 - HG2 LYS 76 far 0 94 0 - 8.8-18.5 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 2.7-2.7 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 - 9.7-12.2 Violated in 20 structures by 6.79 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 - 4.0-7.0 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 = 0.77: * HA ILE 61 + HA3 GLY 47 OK 77 82 100 94 1.8-3.7 2555/1.8=72, 707/3.0=42, ~2636=31, ~2633=31 HA2 GLY 49 - HA3 GLY 47 far 0 84 0 - 5.5-8.8 Violated in 1 structures by 0.00 A. Peak 2414 from c13no.peaks (4.15, 2.95, 27.30 ppm; 5.33 A increased from 5.02 A): 1 out of 4 assignments used, quality = 0.77: HB THR 68 + HB3 HIS 69 OK 77 77 100 100 4.9-5.1 486/482=78, 2172/856=66, ~51=64, 3.0/1892=63...(9) HA LEU 54 - HB3 HIS 69 far 0 79 0 - 8.7-10.2 HA ALA 55 - HB3 HIS 69 far 0 83 0 - 8.8-10.8 HB THR 64 - HB3 HIS 69 far 0 77 0 - 8.9-10.0 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 = 0.92: H HIS 75 + HA HIS 75 OK 75 75 100 100 2.8-2.9 2.9=100 * H ARG 78 + HA HIS 75 OK 68 96 100 71 3.9-4.2 768=40, 767/2570=34, 1557/7.0=10, 2193/2426=8...(6) QE PHE 70 - HA HIS 75 far 0 80 0 - 6.2-7.4 HE21 GLN 81 - HA HIS 75 far 0 99 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (7.61, 4.03, 59.35 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.85: * H LYS 80 + HA LYS 77 OK 85 96 100 88 3.4-3.8 547=66, 577/6.8=24, 4.0/2266=17, 4.0/2266=13...(9) H LYS 76 - HA LYS 77 far 6 58 10 - 4.9-5.0 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 3 assignments used, quality = 0.88: H ALA 57 + HA LEU 54 OK 70 79 100 89 2.8-3.1 2.9/2653=46, 2.9/2654=44, 801/3.6=33, 476/3.9=25...(6) * H GLN 81 + HA GLN 81 OK 61 61 100 100 2.8-2.9 2.9=100 H LYS 67 - HA GLU 93 far 0 73 0 - 9.8-37.3 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 2 38 5 - 4.2-10.1 Violated in 20 structures by 2.38 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; 3.85 A increased from 3.08 A): 1 out of 7 assignments used, quality = 0.40: H GLU 91 + HA GLN 89 OK 40 81 100 50 3.6-3.9 207/3.6=22, 6.9=17, 939/5.8=10, 8.9/2563=5...(6) H SER 88 - HA GLN 89 far 5 90 5 - 4.1-6.2 H ALA 92 - HA GLN 89 lone 3 78 30 15 3.9-7.7 51/8.8=8, 207/3.6=6 H GLY 97 - HA ARG 94 far 2 85 3 - 4.0-8.9 H ALA 92 - HA ARG 94 far 0 79 0 - 6.3-8.9 H GLU 91 - HA ARG 94 far 0 82 0 - 6.5-10.9 H GLY 97 - HA GLN 89 far 0 84 0 - 8.0-17.8 Violated in 2 structures by 0.00 A. Peak 2422 from c13no.peaks (7.97, 4.22, 57.41 ppm; 3.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 2424 from c13no.peaks (7.77, 4.15, 58.05 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.61: H VAL 84 + HA GLN 81 OK 61 90 100 68 3.2-4.5 4.6/670=24, 1498=23, 561/7.6=17, 2157/8.8=13...(6) Violated in 2 structures by 0.01 A. Peak 2425 from c13no.peaks (8.34, 4.15, 58.05 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: HE1 HIS 69 + HA LEU 54 far 0 85 0 - 6.7-9.9 H TYR 59 + HA LEU 54 far 0 83 0 - 8.0-8.5 Violated in 20 structures by 3.53 A. Peak 2426 from c13no.peaks (4.13, 1.89, 29.57 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.98: HA ARG 78 + HB2 ARG 78 OK 96 96 100 100 2.5-3.0 3.0=100 HA HIS 75 + HB2 ARG 78 OK 40 72 90 62 3.3-4.6 2570/3.0=38, 768/3.9=19, 1739/3.0=19, ~2044=7 HA LYS 80 - HB3 GLU 85 far 5 95 5 - 4.3-11.6 HA GLN 81 - HB3 GLU 85 far 2 90 3 - 4.4-9.6 HA LYS 80 - HB2 ARG 78 far 0 99 0 - 7.3-7.6 HA GLN 81 - HB2 ARG 78 far 0 94 0 - 7.5-8.1 HA GLU 91 - HB3 GLU 85 far 0 94 0 - 8.3-18.9 HA ARG 78 - HB3 GLU 85 far 0 92 0 - 9.0-14.0 HA GLU 91 - HB2 ARG 78 far 0 98 0 - 9.0-28.1 HA HIS 75 - HB3 GLU 85 far 0 67 0 - 9.9-19.5 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 2 assignments used, quality = 0.26: H GLN 81 + HA GLN 81 OK 26 26 100 100 2.8-2.9 2.9=100 H GLN 81 - HA ARG 78 poor 7 28 100 23 3.1-3.7 1287/6.8=11, 509=6, 3.9/2589=5, 2210/586=3 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (4.13, 4.14, 57.73 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: HA GLU 91 + HA GLU 91 OK 68 68 - 100 HA GLN 81 + HA GLN 81 OK 49 49 - 100 * HA ARG 78 + HA ARG 78 OK 49 49 - 100 Peak 2429 from c13no.peaks (8.20, 2.05, 30.13 ppm; 3.33 A increased from 2.96 A): 4 out of 14 assignments used, quality = 0.87: H GLU 93 + HB3 GLU 93 OK 49 54 100 91 2.3-3.4 295=71, 4.6/173=28, 5.0/570=19, ~1536=17...(8) * H GLU 91 + HB3 GLU 91 OK 43 56 98 78 2.5-3.8 3.8=67, 4.6/51=21, 207/7.1=8, 939/6.7=6 H ALA 92 + HB3 GLU 91 OK 41 59 100 70 1.9-3.5 51=56, 49/6.0=17, 2.9/683=9, 4.6/939=9 H GLU 91 + HB3 GLU 90 OK 22 35 100 62 3.3-3.7 4.5=40, 207/4.0=28, 2421/5.8=7, 939/6.7=6 H GLU 93 - HB3 GLU 91 far 3 43 8 - 2.4-6.8 H ALA 92 - HB3 GLU 93 far 0 73 0 - 4.2-6.6 H GLU 91 - HB3 GLU 93 far 0 70 0 - 4.7-8.2 H SER 88 - HB3 GLU 90 far 0 21 0 - 4.9-7.6 H ALA 92 - HB3 GLU 90 far 0 37 0 - 5.0-7.5 H GLU 85 - HB3 GLU 91 far 0 44 0 - 5.0-20.3 H GLU 93 - HB3 GLU 90 far 0 26 0 - 6.1-9.4 H GLU 85 - HB3 GLU 90 far 0 27 0 - 8.0-16.1 H SER 88 - HB3 GLU 93 far 0 44 0 - 8.4-14.1 H SER 88 - HB3 GLU 91 far 0 34 0 - 9.4-12.0 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 2.4-3.0 3.0=100 HA ALA 95 - HB3 GLN 89 far 2 78 3 - 3.3-13.1 HA ALA 92 - HB3 GLN 89 far 2 67 3 - 3.0-9.1 HA ARG 94 - HB3 GLN 89 far 0 84 0 - 5.7-11.0 HA VAL 84 - HB3 GLN 89 far 0 63 0 - 9.3-17.9 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; 4.34 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.76: HB2 ASP 42 + HD2 PRO 43 OK 76 76 100 99 3.8-4.4 3.0/2436=88, 4.8=72, ~2437=53, 497/4.8=48...(7) HB3 ASP 36 - HD2 PRO 43 far 0 78 0 - 7.1-10.1 Violated in 1 structures by 0.00 A. Peak 2436 from c13no.peaks (4.87, 3.87, 51.01 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.63: * HA ASP 42 + HD2 PRO 43 OK 63 75 100 84 1.9-1.9 2437/1.8=55, 3.8=44, 3.0/2434=25, ~1561=8 HA ASP 36 - HD2 PRO 43 far 0 72 0 - 6.6-8.6 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 = 0.91: * HA ASP 42 + HD3 PRO 43 OK 91 94 100 97 2.3-2.6 2436/1.8=80, 3.8=65, ~2434=22, 3.0/1561=16...(7) HA ASP 36 - HD3 PRO 43 far 0 91 0 - 6.3-7.7 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 - 5.9-9.4 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 2 assignments used, quality = 0.78: * HA PRO 43 + HB3 PRO 43 OK 78 78 100 100 2.3-2.7 2.3=100 HA ALA 39 - HB3 PRO 43 far 0 91 0 - 9.5-12.2 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 0 assignments used, quality = 0.00: Reference assignment not found: H ASP 44 - HB2 PRO 43 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 GLY 99 + HB3 LYS 73 far 0 77 0 - 6.3-40.5 H GLU 90 + HB3 LYS 73 far 0 85 0 - 8.2-25.2 Violated in 20 structures by 12.72 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 3.0-3.0 3.0=100 HA3 GLY 49 - HB2 PRO 43 far 0 90 0 - 8.6-10.4 Violated in 1 structures by 0.01 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 - 8.8-10.8 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 2 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 far 0 82 0 - 3.8-5.0 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 2 assignments used, quality = 0.71: * HB2 PRO 37 + HA PRO 37 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 PRO 43 - HA PRO 37 far 0 34 0 - 3.5-5.3 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (1.99, 4.43, 63.54 ppm; 3.06 A): 1 out of 2 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 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (1.88, 3.11, 37.33 ppm; 5.02 A increased from 4.46 A): 1 out of 9 assignments used, quality = 0.96: HB3 HIS 75 + HB3 PHE 70 OK 96 96 100 100 4.4-5.1 1.8/1506=97, 4.0/201=78, ~2619=44, 2620/3.0=30 HB3 ARG 71 - HB3 PHE 70 far 12 83 15 - 5.6-6.6 HB3 LYS 67 - HB3 PHE 70 far 11 91 13 - 5.3-5.9 HB3 LYS 76 - HB3 PHE 70 far 10 83 13 - 4.6-7.9 HB3 LEU 66 - HB3 PHE 70 far 6 86 8 - 4.8-7.6 HB3 LYS 73 - HB3 PHE 70 far 0 56 0 - 8.2-9.7 HB3 LEU 54 - HB3 PHE 70 far 0 69 0 - 8.4-10.1 HB2 ARG 78 - HB3 PHE 70 far 0 95 0 - 8.6-10.0 HB3 LYS 77 - HB3 PHE 70 far 0 64 0 - 9.3-10.4 Violated in 5 structures by 0.02 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 99 2.9-3.7 296=73, 1524/3.0=71, 173/1512=68, 286/6.1=39...(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; 5.00 A increased from 4.21 A): 1 out of 1 assignment used, quality = 0.74: * HD2 HIS 75 + HA PHE 70 OK 74 74 100 99 4.7-4.9 201/3.0=91, 287/3.7=75, 261=49, 202/2619=40 Violated in 0 structures by 0.00 A. Peak 2457 from c13no.peaks (2.97, 1.68, 26.01 ppm; 3.97 A): 2 out of 7 assignments used, quality = 0.99: * 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 76 96 90 88 2.8-5.1 2028/1922=39, 517/528=33, 202/2681=32, 6.5/169=22...(10) HE3 LYS 67 - HG3 LYS 76 far 9 89 10 - 3.3-9.6 HE3 LYS 80 - HG3 LYS 76 far 0 77 0 - 4.8-9.7 HG SER 63 - HG3 LYS 76 far 0 96 0 - 6.4-11.7 HD2 ARG 94 - HG3 LYS 76 far 0 96 0 - 7.4-35.5 HB3 HIS 69 - HG3 LYS 76 far 0 89 0 - 7.9-10.9 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 6 assignments used, quality = 0.80: * H SER 72 + HB3 SER 72 OK 56 56 100 100 2.7-3.9 4.1=100 H SER 72 + HB2 SER 72 OK 55 55 100 100 2.1-3.7 4.1=100 H VAL 102 - HB2 SER 72 far 0 43 0 - 7.4-54.6 H VAL 102 - HB3 SER 72 far 0 43 0 - 7.8-53.3 H LEU 79 - HB3 SER 72 far 0 70 0 - 8.2-10.6 H LEU 79 - HB2 SER 72 far 0 69 0 - 8.8-11.4 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 2 assignments used, quality = 0.96: * HA LEU 50 + HB3 LEU 50 OK 96 96 100 100 2.3-3.0 3.0=100 HA LYS 80 - HB3 LEU 50 far 0 91 0 - 8.8-17.3 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 2.2-4.4 4.4=100 H ILE 61 - HB3 LEU 50 far 0 100 0 - 7.9-10.8 H ASN 65 - HB3 LEU 50 far 0 79 0 - 9.1-11.1 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 3 assignments used, quality = 0.99: * HG LEU 50 + HB3 LEU 50 OK 99 99 100 100 2.3-2.9 2.9=100 HB2 ARG 52 - HB3 LEU 50 far 0 81 0 - 6.3-7.4 HB3 LEU 79 - HB3 LEU 50 far 0 89 0 - 9.2-13.8 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 - 7.5-9.3 HG2 ARG 52 - HB3 LEU 50 far 0 59 0 - 7.8-10.2 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 HA LYS 80 - HB2 LEU 50 far 0 90 0 - 7.6-17.1 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 HG LEU 66 - HB3 LEU 50 far 0 89 0 - 7.0-8.7 QD1 ILE 61 - HB3 LEU 50 far 0 95 0 - 8.0-10.9 QG2 VAL 84 - HB3 LEU 50 far 0 99 0 - 8.6-19.4 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 2.1-3.2 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 2.0-3.2 3.1=100 HG LEU 66 - HB2 LEU 50 far 0 89 0 - 7.0-8.9 QD1 ILE 61 - HB2 LEU 50 far 0 94 0 - 8.5-10.5 QG2 VAL 84 - HB2 LEU 50 far 0 99 0 - 8.9-20.1 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; 3.70 A increased from 3.48 A): 2 out of 3 assignments used, quality = 0.93: H GLU 85 + HG3 GLU 85 OK 89 92 100 97 2.0-4.1 903=79, 900/3.0=52, 904/3.0=51, 899/7.0=15...(6) H GLU 93 + HG2 GLU 93 OK 35 65 58 95 1.7-4.8 295/3.0=59, 3.0/234=54, 5.0=42, 181/5.2=30...(7) H GLU 93 - HG3 GLU 85 far 0 93 0 - 9.0-21.4 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 3.4-4.3 1523/1.8=80, 2.2/1530=65, 277=63, 663/4.0=58...(13) Violated in 0 structures by 0.00 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 3.9-4.8 2.2/156=96, 278=87, 1530/1.8=78, ~277=72...(7) 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 2 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 - 7.7-8.4 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 = 0.96: * H ARG 71 + HA THR 68 OK 96 96 100 100 3.3-4.2 1603/1886=62, 645/3.6=61, 647/1888=46, 1602/1885=46...(13) Violated in 0 structures by 0.00 A. Peak 2479 from c13no.peaks (2.65, 1.52, 26.65 ppm; 5.50 A increased from 4.93 A): 1 out of 1 assignment used, quality = 0.96: * HB2 CYS 56 + HG2 ARG 58 OK 96 96 100 100 4.8-5.3 1.8/2021=86, 2018=85, 2020/3.0=79, 1521/3.0=76...(9) Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (2.96, 0.94, 26.69 ppm; 5.28 A increased from 4.69 A): 2 out of 9 assignments used, quality = 0.97: HB3 HIS 69 + HG LEU 66 OK 95 99 100 96 4.9-5.2 2176/3.7=81, ~1898=37, 7.1/172=33, 1942/157=30...(6) HD2 ARG 52 + HG LEU 66 OK 32 99 35 92 5.2-8.4 5.9/737=50, 6.3/761=41, 8.1/1897=27, 8.1/2643=22...(8) HE3 LYS 67 - HG LEU 66 far 11 88 13 - 4.5-10.2 HG SER 63 - HG LEU 66 far 2 99 3 - 5.0-8.0 HB2 TYR 59 - HG LEU 66 far 0 99 0 - 7.2-8.0 HE3 LYS 80 - HG LEU 66 far 0 73 0 - 7.8-17.6 HB2 HIS 75 - HG LEU 66 far 0 99 0 - 8.9-10.5 HE3 LYS 76 - HG LEU 66 far 0 99 0 - 9.1-13.6 HD2 ARG 58 - HG LEU 66 far 0 93 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2482 from c13no.peaks (3.30, 0.94, 26.65 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.93: * HB2 HIS 51 + HG LEU 66 OK 93 93 100 100 2.5-4.5 1.8/1896=92, 3.0/1897=70, 2703/3.0=59, 2030=55...(8) Violated in 2 structures by 0.01 A. Peak 2484 from c13no.peaks (2.96, 2.56, 27.30 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.87: * HB3 HIS 69 + HB2 HIS 69 OK 87 87 100 100 1.8-1.8 1.8=100 HE3 LYS 67 - HB2 HIS 69 far 0 72 0 - 7.8-11.4 HD2 ARG 58 - HB2 HIS 69 far 0 80 0 - 9.1-10.7 HG SER 63 - HB2 HIS 69 far 0 86 0 - 9.4-12.3 HB2 HIS 75 - HB2 HIS 69 far 0 86 0 - 9.7-10.3 HB3 ASP 62 - HB2 HIS 69 far 0 45 0 - 9.8-10.7 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 - 4.6-13.6 HA ALA 92 - QG2 VAL 84 far 0 56 0 - 5.0-17.9 HA ARG 94 - QG2 VAL 84 far 0 85 0 - 8.6-20.9 HA ALA 95 - QG2 VAL 84 far 0 90 0 - 8.8-21.8 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (8.24, 0.96, 20.97 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.78: * H GLU 85 + QG2 VAL 84 OK 78 79 100 100 2.3-3.8 4.1=89, 899/3.2=70, 1847/2.1=65, 901/4.0=40...(7) H GLU 93 - QG2 VAL 84 far 0 80 0 - 6.6-17.9 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 1.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (7.85, 2.89, 39.28 ppm; 4.25 A increased from 4.00 A): 2 out of 3 assignments used, quality = 0.92: H ALA 39 + HB2 ASN 38 OK 85 86 100 98 3.5-4.6 4.4=93, 34/4.1=56, 38/6.8=23, 7.4/1815=18 * H VAL 102 + HB3 TYR 101 OK 50 51 100 99 2.1-4.6 4.4=90, 4.6/80=50, 1/3.0=49, 1516/1.8=44 H SER 72 - HB3 TYR 101 far 0 65 0 - 9.5-54.3 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (7.84, 1.89, 33.49 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.70: * H VAL 102 + HB VAL 102 OK 70 76 100 92 2.5-3.8 3.9=87, 1/6.2=17, 1516/6.6=14, 86/7.6=12 Violated in 1 structures by 0.00 A. Peak 2498 from c13no.peaks (3.62, 1.89, 33.39 ppm; 4.85 A): 0 out of 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 - 7.0-9.5 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 2.2-2.9 3.0=100 HA ASP 42 - HB3 ASP 36 far 0 82 0 - 7.1-10.7 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 = 0.74: * H ASP 36 + HB2 ASP 36 OK 74 76 100 98 2.1-3.4 112=87, 113/1.8=73, 122/1753=29, 121/4.8=15 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): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 90 + HA GLN 89 far 0 75 0 - 3.8-4.0 HB3 GLU 93 + HA ARG 94 far 0 54 0 - 3.9-5.6 HB3 GLU 93 + HA GLN 89 far 0 75 0 - 4.7-9.6 HB3 GLU 91 + HA GLN 89 far 0 89 0 - 5.3-7.3 HB2 GLU 85 + HA GLN 89 far 0 79 0 - 5.5-13.8 HB3 GLU 91 + HA ARG 94 far 0 66 0 - 5.9-11.3 HB3 GLU 90 + HA ARG 94 far 0 54 0 - 8.2-14.1 Violated in 20 structures by 0.51 A. Peak 2505 from c13no.peaks (8.48, 2.02, 29.89 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: H GLU 90 + HB2 GLU 85 far 0 51 0 - 6.5-15.1 Violated in 20 structures by 9.47 A. Peak 2506 from c13no.peaks (1.91, 1.91, 32.36 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB2 LYS 80 + HB2 LYS 80 OK 95 95 - 100 HB3 LYS 80 + HB3 LYS 80 OK 95 95 - 100 HB3 LYS 76 + HB3 LYS 76 OK 95 95 - 100 HB3 LYS 73 + HB3 LYS 73 OK 87 87 - 100 HB3 LYS 67 + HB3 LYS 67 OK 67 67 - 100 * HB3 LYS 77 + HB3 LYS 77 OK 60 60 - 100 Peak 2507 from c13no.peaks (7.16, 0.81, 23.15 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 41 + QD2 LEU 50 OK 99 99 100 100 3.4-4.4 125/2.1=90, 2.4/2384=80, 321=60, ~279=49...(9) Violated in 0 structures by 0.00 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 = 0.88: * QD PHE 41 + QD1 LEU 50 OK 88 88 100 100 1.9-3.3 125=94, 2507/2.1=59, 2.4/2107=57, 2.2/279=49...(9) HD22 ASN 65 - QD1 LEU 50 far 0 71 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.28, 0.95, 25.68 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.88: H LEU 50 + QD1 LEU 50 OK 88 88 100 100 1.8-3.1 599=87, 592/2.1=70, 596/2.1=66, 429/436=42...(9) ! QE PHE 41 - QD1 LEU 50 far 12 80 15 - 3.2-4.7 HZ PHE 41 - QD1 LEU 50 far 0 83 0 - 5.1-6.5 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 4 assignments used, quality = 0.74: * HB3 LEU 54 + QD2 LEU 54 OK 74 74 100 100 2.3-3.2 3.1=100 HB3 LEU 66 - QD2 LEU 54 far 0 76 0 - 8.2-9.8 HB2 ARG 78 - QD2 LEU 54 far 0 45 0 - 9.0-11.4 HB3 HIS 75 - QD2 LEU 54 far 0 49 0 - 9.0-11.2 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 - 9.1-15.3 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 3 assignments used, quality = 0.67: * HA LEU 54 + QD2 LEU 54 OK 67 68 100 100 1.9-2.0 240=98, 755/2.1=48, 1354/2.1=45, 3.6/803=23...(8) HA ALA 55 - QD2 LEU 54 far 0 71 0 - 5.2-5.9 HA LEU 50 - QD2 LEU 54 far 0 73 0 - 7.2-8.8 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 1 assignment used, quality = 0.71: * H LEU 82 + HA LEU 79 OK 71 73 100 98 3.3-3.9 1497=69, 2525/2175=54, 1933/2174=52, 1685/1679=45...(8) 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 3 assignments used, quality = 0.52: * HD2 ARG 78 + HA ARG 78 OK 52 52 100 100 2.0-3.9 1459=100, 1.8/2522=77, 2199/3.0=39, 3.0/2523=29...(9) HD2 ARG 78 - HA GLN 81 far 0 54 0 - 6.5-9.2 HD2 ARG 78 - HA GLU 91 far 0 69 0 - 7.4-29.0 Violated in 1 structures by 0.00 A. Peak 2522 from c13no.peaks (3.19, 4.14, 57.73 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.40: * HD3 ARG 78 + HA ARG 78 OK 40 40 100 99 2.0-3.9 1460=79, 1.8/1459=74, 3.0/2523=28, ~2199=27...(9) HD3 ARG 94 - HA GLU 91 far 0 62 0 - 5.0-13.9 HD3 ARG 78 - HA GLU 91 far 0 55 0 - 6.1-28.1 HD3 ARG 78 - HA GLN 81 far 0 42 0 - 6.9-9.6 Violated in 1 structures by 0.01 A. Peak 2523 from c13no.peaks (2.03, 4.14, 57.73 ppm; 3.12 A increased from 2.94 A): 2 out of 12 assignments used, quality = 0.84: HB3 GLU 91 + HA GLU 91 OK 69 69 100 100 2.4-3.0 3.0=100 HG3 ARG 78 + HA ARG 78 OK 47 52 93 97 2.7-3.8 3.8=57, 767/3.0=42, 3.0/2522=39, 3.0/1459=38...(12) HB2 GLU 85 - HA GLN 81 far 1 55 3 - 2.8-10.3 HB3 GLU 90 - HA GLU 91 far 0 69 0 - 5.1-5.7 HB3 GLU 91 - HA ARG 78 far 0 52 0 - 6.0-28.4 HG3 ARG 78 - HA GLN 81 far 0 55 0 - 7.5-9.2 HB2 GLU 85 - HA GLU 91 far 0 70 0 - 7.7-17.7 HB2 GLU 85 - HA ARG 78 far 0 53 0 - 8.0-14.6 HG3 ARG 78 - HA GLU 91 far 0 70 0 - 8.2-28.7 HB3 GLU 90 - HA GLN 81 far 0 54 0 - 8.5-18.0 HB3 GLU 90 - HA ARG 78 far 0 52 0 - 9.1-22.2 HB3 GLU 91 - HA GLN 81 far 0 54 0 - 9.9-23.7 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 2.5-3.0 3.0=100 HB3 ARG 94 - HA GLU 91 far 3 46 8 - 3.6-11.9 HB3 LYS 80 - HA GLN 81 far 0 32 0 - 3.9-4.5 HB2 LYS 80 - HA GLN 81 far 0 32 0 - 4.2-5.5 HB3 LYS 77 - HA ARG 78 far 0 40 0 - 4.3-4.7 HB3 GLU 85 - HA GLN 81 far 0 48 0 - 4.4-9.6 HB2 LYS 80 - HA ARG 78 far 0 31 0 - 4.8-6.8 HB3 LYS 80 - HA ARG 78 far 0 31 0 - 5.3-6.8 HB3 LYS 77 - HA GLN 81 far 0 42 0 - 6.3-8.1 HB3 LYS 73 - HA GLU 91 far 0 49 0 - 7.1-27.4 HB3 LYS 76 - HA ARG 78 far 0 49 0 - 7.3-8.2 HB2 ARG 78 - HA GLN 81 far 0 55 0 - 7.5-8.1 HB3 HIS 75 - HA ARG 78 far 0 53 0 - 8.2-8.8 HB3 GLU 85 - HA GLU 91 far 0 62 0 - 8.3-18.9 HB3 LYS 76 - HA GLN 81 far 0 51 0 - 8.4-10.1 HB3 GLU 85 - HA ARG 78 far 0 46 0 - 9.0-14.0 HB2 ARG 78 - HA GLU 91 far 0 70 0 - 9.0-28.1 HB3 LYS 73 - HA ARG 78 far 0 36 0 - 9.4-10.5 HB3 LYS 76 - HA GLU 91 far 0 65 0 - 9.5-27.9 HB3 LYS 77 - HA GLU 91 far 0 55 0 - 9.8-26.5 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 1 assignment used, quality = 0.99: * H LEU 82 + QD2 LEU 82 OK 99 99 100 100 1.9-3.3 535=96, 532/2.1=79, 3.0/2527=64, 1685/3.1=58...(10) 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 0 assignments used, quality = 0.00: Peak 2527 from c13no.peaks (4.27, 0.90, 23.09 ppm; 3.63 A increased from 3.05 A): 1 out of 3 assignments used, quality = 0.82: * HA LEU 82 + QD2 LEU 82 OK 82 83 100 99 2.0-3.6 4.1=71, 3.0/1683=65, 3.0/535=53, 3.6/669=37...(10) HA VAL 84 - QD2 LEU 82 far 0 60 0 - 6.0-7.5 HA GLU 40 - QD2 LEU 82 far 0 73 0 - 9.6-18.0 Violated in 1 structures by 0.00 A. Peak 2528 from c13no.peaks (4.14, 0.90, 23.09 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.57: HA GLN 81 + QD2 LEU 82 OK 43 99 50 87 4.0-5.7 3.6/535=43, 5.4/2527=25, ~516=24, 6.4=17...(10) HA LYS 80 + QD2 LEU 82 OK 24 96 45 57 3.7-5.6 5.4/2175=24, 538/535=16, 670/669=12, 8.1/2527=8...(7) HA ARG 78 - QD2 LEU 82 poor 6 90 28 25 3.6-6.7 5.4/2175=24, 509/7.2=1 HA LEU 50 - QD2 LEU 82 far 0 93 0 - 7.3-14.8 HA GLU 93 - QD2 LEU 82 far 0 63 0 - 7.7-23.3 HA GLU 91 - QD2 LEU 82 far 0 100 0 - 9.0-21.7 Violated in 20 structures by 0.37 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 - 8.4-14.9 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 5 assignments used, quality = 0.78: * HB2 LEU 82 + QD2 LEU 82 OK 78 78 100 100 2.1-3.1 3.1=100 HB3 LEU 79 - QD2 LEU 82 far 9 93 10 - 3.6-5.9 HD2 LYS 76 - QD2 LEU 82 far 0 97 0 - 8.9-10.9 HG2 LYS 67 - QD2 LEU 82 far 0 90 0 - 9.5-15.8 HB2 ARG 52 - QD2 LEU 82 far 0 97 0 - 9.9-16.5 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 = 0.98: * HB3 ASN 65 + HG12 ILE 61 OK 98 98 100 100 3.1-4.7 1587/1.8=73, 1568/3.2=63, 3.5/1592=58, 1523/884=55...(20) HA LEU 66 - HG12 ILE 61 far 0 68 0 - 7.3-9.1 Violated in 1 structures by 0.00 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 - 5.2-6.9 Reference assignment not found: HB2 TYR 59 - HD3 PRO 46 Violated in 20 structures by 1.06 A. Peak 2547 from c13no.peaks (2.57, 3.20, 50.69 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 59 + HD3 PRO 46 OK 100 100 100 100 3.4-3.8 1769/2.3=86, 1.8/1775=81, 1770/3.0=64, ~1766=64...(12) HB3 ASP 44 - HD3 PRO 46 far 0 96 0 - 6.0-6.9 HB2 PHE 60 - HD3 PRO 46 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 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 3.0-3.9 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 3.0-3.9 3.0=100 HB2 ARG 52 - HD3 PRO 46 far 0 90 0 - 7.5-8.6 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 96 + HB THR 68 far 0 69 0 - 7.4-47.8 Reference assignment not found: HA ASN 65 - HB THR 68 Violated in 20 structures by 30.43 A. Peak 2553 from c13no.peaks (6.96, 4.09, 47.07 ppm; 5.50 A increased from 4.59 A): 0 out of 1 assignment used, quality = 0.00: ! HD2 HIS 51 - HA2 GLY 47 lone 1 92 93 1 2.7-6.2 Violated in 5 structures by 0.09 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 10 98 10 - 4.6-8.5 HB3 TYR 59 + HA3 GLY 47 far 0 94 0 - 6.0-8.9 HB3 ASP 44 + HA3 GLY 47 far 0 99 0 - 9.6-11.1 Violated in 19 structures by 1.66 A. Peak 2555 from c13no.peaks (3.95, 4.09, 47.07 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.79: * HA ILE 61 + HA2 GLY 47 OK 79 82 100 96 1.9-3.0 2413/1.8=77, 3.2/2633=48, 707/3.0=44, 694/3.6=21...(6) HA2 GLY 49 - HA2 GLY 47 far 0 84 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 2556 from c13no.peaks (8.14, 3.07, 38.95 ppm; 3.81 A increased from 3.38 A): 1 out of 1 assignment used, quality = 0.61: * H TYR 87 + HB3 TYR 87 OK 61 62 100 98 2.3-3.8 250=90, 256/2.5=58, 4.6/956=35, 251/6.6=19 Violated in 1 structures by 0.00 A. Peak 2558 from c13no.peaks (7.08, 2.89, 39.20 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.56: * QD PHE 60 + HB3 ASN 65 OK 56 56 100 99 1.9-2.7 107=82, 108/1.8=67, 116/3.9=31, 888/1523=26...(14) 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 1.9-2.6 2558/1.8=93, 108=63, 116/3.9=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 0 assignments used, quality = 0.00: 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 - 9.6-27.6 Violated in 20 structures by 19.31 A. Peak 2563 from c13no.peaks (4.23, 2.40, 34.00 ppm; 3.62 A): 2 out of 13 assignments used, quality = 1.00: * HA GLN 89 + HG3 GLN 89 OK 97 99 100 98 2.0-3.6 4.0=74, 263/1.8=36, 3.0/2565=34, ~61=22...(11) HA GLN 89 + HG2 GLN 89 OK 94 99 98 97 2.2-4.0 4.0=74, 263/1.8=37, 3.0/2565=34, ~61=22...(11) HA ALA 92 - HG2 GLN 89 far 12 67 18 - 3.0-7.0 HA ALA 92 - HG3 GLN 89 far 3 67 5 - 3.9-8.1 HA ALA 95 - HG2 GLN 89 far 2 100 3 - 3.9-11.0 HA VAL 84 - HG2 GLN 81 far 0 95 0 - 4.9-9.3 HA ALA 95 - HG3 GLN 89 far 0 100 0 - 5.2-11.9 HA ARG 94 - HG2 GLN 89 far 0 97 0 - 5.4-8.7 HA ARG 94 - HG3 GLN 89 far 0 97 0 - 5.5-10.1 HA VAL 84 - HG3 GLN 89 far 0 95 0 - 6.9-18.1 HA VAL 84 - HG2 GLN 89 far 0 95 0 - 8.4-18.5 HA GLN 89 - HG2 GLN 81 far 0 100 0 - 9.0-22.3 HA ALA 95 - HG2 GLN 81 far 0 100 0 - 9.3-32.0 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: HG2 GLN 89 + HB3 GLN 89 OK 77 81 100 95 2.2-2.9 3.0=90, 2563/3.0=17, 5.0/1858=14, 5.2/1859=14...(6) * HG3 GLN 89 + HB3 GLN 89 OK 77 81 100 95 2.3-3.0 3.0=90, 2563/3.0=18, 5.0/1858=14, 5.2/1859=14...(6) HG2 GLN 81 - HB3 GLN 89 far 0 82 0 - 9.2-22.2 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 + HG2 GLN 89 OK 95 95 100 100 2.1-3.5 3.5=100 * HE21 GLN 89 + HG3 GLN 89 OK 95 95 100 100 2.1-3.6 3.5=100 HE21 GLN 89 - HG2 GLN 81 far 0 95 0 - 9.7-23.8 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 = 1.00: H GLU 93 + HG2 GLN 89 OK 97 100 100 97 3.1-3.9 298=96, 3.0/2214=14, ~2214=6 * H GLU 93 + HG3 GLN 89 OK 95 100 100 95 3.8-5.3 298/1.8=94, ~2214=10, 3.0/2214=8 H GLU 85 - HG2 GLN 81 far 0 100 0 - 5.4-9.8 H GLU 85 - HG3 GLN 89 far 0 100 0 - 5.7-16.6 H GLU 85 - HG2 GLN 89 far 0 100 0 - 7.3-16.9 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.55: HG3 ARG 78 + HA HIS 75 OK 55 86 100 64 2.7-3.8 767/2416=21, 1738=19, 1.8/1739=16, 836/7.0=13...(6) HB3 GLU 91 - HA HIS 75 far 0 82 0 - 7.8-31.1 Reference assignment not found: HB3 ARG 78 - HA HIS 75 Violated in 0 structures by 0.00 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 2.3-2.4 3.0=100 HB3 LEU 54 - HA HIS 75 far 0 100 0 - 8.7-10.8 HB3 LEU 66 - HA HIS 75 far 0 99 0 - 9.2-12.8 HB3 ARG 71 - HA HIS 75 far 0 100 0 - 9.5-10.5 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): 1 out of 10 assignments used, quality = 0.99: * HB3 HIS 75 + HA HIS 75 OK 99 99 100 100 2.3-2.4 3.0=100 HB2 ARG 78 - HA HIS 75 far 2 98 3 - 3.3-4.6 HB3 LYS 77 - HA HIS 75 far 0 67 0 - 4.9-5.1 HB3 LYS 76 - HA HIS 75 far 0 86 0 - 5.9-6.5 HB3 LYS 73 - HA HIS 75 far 0 59 0 - 7.4-7.9 HB3 LEU 54 - HA HIS 75 far 0 73 0 - 8.7-10.8 HB3 LEU 66 - HA HIS 75 far 0 90 0 - 9.2-12.8 HB3 ARG 71 - HA HIS 75 far 0 86 0 - 9.5-10.5 HB3 LYS 67 - HA HIS 75 far 0 94 0 - 9.6-11.4 HB3 GLU 85 - HA HIS 75 far 0 80 0 - 9.9-19.5 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): 2 out of 7 assignments used, quality = 0.98: HE3 LYS 76 + HD2 LYS 76 OK 98 98 100 100 2.3-2.9 3.0=100 HB2 HIS 75 + HD2 LYS 76 OK 26 98 40 66 3.2-6.4 2028/2680=26, 2457/3.0=21, 6.5/2683=14, 517/8.7=8...(9) HE3 LYS 67 - HD2 LYS 76 far 12 97 13 - 2.2-9.3 HE3 LYS 80 - HD2 LYS 76 far 7 90 8 - 3.7-9.6 HG SER 63 - HD2 LYS 76 far 0 98 0 - 4.2-11.3 HD2 ARG 94 - HD2 LYS 76 far 0 98 0 - 8.1-35.9 HB3 HIS 69 - HD2 LYS 76 far 0 86 0 - 8.4-10.9 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 2.2-3.0 3.0=100 HA LYS 76 - HB2 LYS 80 far 0 53 0 - 4.3-5.5 HA LYS 76 - HB3 LYS 80 far 0 53 0 - 4.8-7.2 HA LYS 76 - HB3 LYS 73 far 0 75 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (4.03, 1.89, 32.38 ppm; 3.24 A): 4 out of 12 assignments used, quality = 0.81: HA LYS 73 + HB3 LYS 73 OK 58 58 100 100 2.4-3.0 3.0=100 HA LYS 77 + HB2 LYS 80 OK 27 57 90 53 2.2-3.9 2417/4.0=27, 2266=20, 2266/1.8=14, 2691/3.8=7 * HA LYS 73 + HB3 LYS 76 OK 23 93 35 72 3.1-5.2 1537/607=37, 2682/3.8=26, 1440=12, 2282/3.0=11...(8) HA LYS 77 + HB3 LYS 80 OK 21 57 70 52 2.2-4.6 2417/4.0=27, 2266/1.8=18, 2266=15, 2691/3.8=7 HA LYS 77 - HB3 LYS 76 far 0 93 0 - 3.9-5.7 HA LYS 73 - HB3 LYS 67 far 0 78 0 - 5.3-10.3 HA LYS 77 - HB3 LYS 73 far 0 58 0 - 5.3-7.1 HA LYS 73 - HB2 LYS 80 far 0 57 0 - 6.8-8.5 HA LYS 73 - HB3 LYS 80 far 0 57 0 - 7.1-10.1 HA LYS 77 - HB3 LYS 67 far 0 78 0 - 8.6-13.5 HA3 GLY 97 - HB3 LYS 67 far 0 55 0 - 9.2-45.6 HA3 GLY 97 - HB3 LYS 73 far 0 40 0 - 9.6-36.0 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 98 4.1-4.7 1656/1.8=81, 2188/3.1=73, 589/588=63, ~2203=11 Violated in 2 structures by 0.00 A. Peak 2579 from c13no.peaks (1.91, 4.13, 58.65 ppm; 3.50 A): 2 out of 7 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 - 4.3-11.6 HB3 LYS 76 - HA LYS 80 far 0 65 0 - 5.4-7.1 HB2 ARG 78 - HA LYS 80 far 0 49 0 - 7.3-7.6 HB3 LYS 77 - HA LYS 80 far 0 74 0 - 7.5-8.4 HB3 LYS 73 - HA LYS 80 far 0 76 0 - 9.3-12.5 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 3.5-3.5 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 6 assignments used, quality = 0.95: HD2 LYS 80 + HA LYS 80 OK 70 71 100 99 2.0-4.2 1.8/729=80, 4.9=53, 543/3.0=53, 3.0/216=37...(12) * HG3 LYS 80 + HA LYS 80 OK 64 64 100 100 2.0-3.7 3.9=100 HG2 LYS 80 + HA LYS 80 OK 56 56 100 100 2.6-3.6 3.9=100 HG2 LYS 76 - HA LYS 80 far 0 61 0 - 7.7-8.9 HG3 LYS 67 - HA LYS 80 far 0 64 0 - 8.7-13.6 QB ALA 92 - HA LYS 80 far 0 41 0 - 9.6-23.1 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (4.03, 1.91, 32.36 ppm; 3.18 A increased from 2.99 A): 5 out of 15 assignments used, quality = 0.99: HA LYS 73 + HB3 LYS 73 OK 87 87 100 100 2.4-3.0 3.0=100 * 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 48 97 90 54 2.2-3.9 2417/4.0=25, 2266=25, 2266/1.8=13, 2691/3.8=6 HA LYS 77 + HB3 LYS 80 OK 35 97 68 53 2.2-4.6 2417/4.0=25, 2266=19, 2266/1.8=17, 2691/3.8=6 HA LYS 73 + HB3 LYS 76 OK 22 97 33 69 3.1-5.2 1537/3.7=30, 2682/3.8=25, 1440=17, 2282/3.0=10...(8) HA LYS 77 - HB3 LYS 76 far 0 97 0 - 3.9-5.7 HA LYS 73 - HB3 LYS 67 far 0 75 0 - 5.3-10.3 HA LYS 73 - HB3 LYS 77 far 0 59 0 - 5.3-6.3 HA LYS 77 - HB3 LYS 73 far 0 87 0 - 5.3-7.1 HA LYS 73 - HB2 LYS 80 far 0 97 0 - 6.8-8.5 HA LYS 73 - HB3 LYS 80 far 0 97 0 - 7.1-10.1 HA LYS 77 - HB3 LYS 67 far 0 75 0 - 8.6-13.5 HA3 GLY 97 - HB3 LYS 67 far 0 48 0 - 9.2-45.6 HA3 GLY 97 - HB3 LYS 77 far 0 37 0 - 9.4-35.4 HA3 GLY 97 - HB3 LYS 73 far 0 58 0 - 9.6-36.0 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 2 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 lone 5 46 58 18 2.2-4.3 3.9/2427=7, 1472=7, 3.0/586=3, 3.0/2214=1 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 1 assignment used, quality = 0.93: * HB3 GLN 81 + HA GLN 81 OK 93 93 100 100 2.7-3.0 3.0=100 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 2.1-3.3 1668/3.0=73, 2672/2.1=72, 1579/2.1=61, 785=61...(9) 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 2.1-3.6 113=92, 2501/1.8=75, 122/1754=27, 121/4.8=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): 1 out of 2 assignments used, quality = 0.47: * QD2 LEU 45 + HB2 ASP 42 OK 47 48 100 99 2.1-3.4 2597/1.8=74, 2.1/1701=54, 1996=43, 3.1/1704=43...(7) QD1 LEU 45 - HB2 ASP 42 far 2 48 5 - 4.3-5.7 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 = 0.55: * QD2 LEU 45 + HB3 ASP 42 OK 55 55 100 100 1.9-2.4 2596/1.8=78, 1995=58, 3.1/1703=51, 3.1/1705=48...(10) Violated in 0 structures by 0.00 A. Peak 2598 from c13no.peaks (3.56, 3.56, 45.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 48 + HA2 GLY 48 OK 69 69 - 100 HA2 GLY 99 + HA2 GLY 99 OK 68 68 - 100 Peak 2599 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 3 out of 7 assignments used, quality = 0.90: H SER 100 + HA2 GLY 99 OK 67 67 100 100 2.1-3.5 3.6=100 * H GLY 48 + HA2 GLY 48 OK 52 52 100 100 2.3-2.9 3.0=100 H ASP 42 + HA2 GLY 48 OK 36 52 83 85 3.0-4.8 1560=49, 4.6/121=34, 501/1.8=22, 862/3.5=17...(8) H MET 98 - HA2 GLY 99 far 4 57 8 - 4.1-5.5 H GLY 97 - HA2 GLY 99 far 0 41 0 - 5.2-9.3 H THR 68 - HA2 GLY 99 far 0 58 0 - 8.5-52.0 H ALA 95 - HA2 GLY 99 far 0 68 0 - 8.6-15.3 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 PHE 70 - HA2 GLY 99 far 0 57 0 - 9.0-50.6 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 10 assignments used, quality = 0.90: * HB3 HIS 75 + HB2 HIS 75 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 HIS 75 far 0 76 0 - 4.6-5.8 HB2 ARG 78 - HB2 HIS 75 far 0 89 0 - 5.8-6.9 HB3 LYS 77 - HB2 HIS 75 far 0 58 0 - 6.1-6.7 HB3 LYS 73 - HB2 HIS 75 far 0 51 0 - 6.3-6.9 HB3 ARG 71 - HB2 HIS 75 far 0 76 0 - 6.8-7.8 HB3 LYS 67 - HB2 HIS 75 far 0 84 0 - 7.3-9.1 HB3 LEU 66 - HB2 HIS 75 far 0 80 0 - 7.6-10.9 HB3 LEU 54 - HB2 HIS 75 far 0 63 0 - 9.5-10.8 HB3 GLU 85 - HB2 HIS 75 far 0 70 0 - 9.7-20.8 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 2.6-2.9 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 3 assignments used, quality = 0.72: * HA THR 68 + HG3 ARG 71 OK 58 59 100 99 2.3-3.8 1886=81, 1888/2.8=56, 1885/1.8=54, 2478/1603=41...(6) HA PHE 70 + HG3 ARG 71 OK 33 76 45 97 4.3-5.8 3.6/1603=64, 2620/3.0=39, 2611/1.8=28, 627/5.2=27...(11) HA LYS 67 - HG3 ARG 71 far 0 92 0 - 6.0-6.6 Violated in 0 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 = 0.55: * HA THR 68 + HG2 ARG 71 OK 38 38 100 100 3.7-5.5 1886/1.8=80, 1885=78, 1888/2.8=64, 2478/1602=48 HA PHE 70 + HG2 ARG 71 OK 27 51 53 99 4.3-6.9 3.6/1602=73, 5.3/1601=53, 2620/3.0=45, 7.2=33...(9) HA LYS 67 - HG2 ARG 71 far 0 65 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.10, 1.85, 27.93 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.75: * HB2 ARG 71 + HG3 ARG 71 OK 75 75 100 100 2.5-2.9 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 2.3-3.0 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 4 assignments used, quality = 0.00: HB2 HIS 75 + HB3 ARG 71 far 0 66 0 - 6.8-7.8 HB3 HIS 69 + HB3 ARG 71 far 0 77 0 - 6.9-8.3 HE3 LYS 76 + HB3 ARG 71 far 0 67 0 - 7.6-11.2 HE3 LYS 67 + HB3 ARG 71 far 0 45 0 - 8.4-12.7 Violated in 20 structures by 2.13 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 = 0.38: H LEU 45 + HA PRO 43 OK 38 39 100 97 3.3-4.5 789=68, 837/3.6=66, 2153/5.7=32, 784/5.7=28...(8) Violated in 2 structures by 0.02 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 1.7-2.5 141=100, 139/2.1=72, 2.2/160=68, 140/2.1=63...(15) H HIS 69 + QD1 LEU 66 OK 85 87 100 97 3.3-4.2 494=55, 490/1163=51, 573/1911=30, 495/1905=29...(14) Violated in 0 structures by 0.00 A. Peak 2619 from c13no.peaks (3.78, 2.98, 30.85 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.76: * HA PHE 70 + HB2 HIS 75 OK 76 76 100 100 4.3-5.5 3.0/1506=90, ~2453=59, ~1507=59, 2456/202=54...(7) HA LYS 67 - HB2 HIS 75 poor 18 89 20 - 5.8-6.4 HA THR 68 - HB2 HIS 75 far 0 61 0 - 8.3-9.0 Violated in 3 structures by 0.01 A. Peak 2620 from c13no.peaks (3.79, 1.88, 30.86 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.66: HA PHE 70 + HB3 ARG 71 OK 50 79 73 87 4.4-5.9 1504=44, 627/4.7=28, 1512/6.6=26, 2610/3.0=21...(9) HA PHE 70 + HB3 HIS 75 OK 32 85 40 94 4.1-5.9 3.0/2453=53, 2619/1.8=50, ~1506=47, 2456/4.0=40 HA THR 68 - HB3 ARG 71 far 5 68 8 - 4.9-6.0 HA LYS 67 - HB3 HIS 75 far 0 92 0 - 6.8-7.6 HA LYS 67 - HB3 ARG 71 far 0 86 0 - 7.3-8.4 HA THR 68 - HB3 HIS 75 far 0 74 0 - 9.3-10.2 HA3 GLY 99 - HB3 ARG 94 far 0 28 0 - 9.9-17.8 Violated in 6 structures by 0.06 A. Peak 2621 from c13no.peaks (7.48, 0.28, 24.36 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.89: * HZ PHE 70 + QD1 LEU 66 OK 89 89 100 100 2.0-2.9 160=89, 2.2/141=75, 1901/2.1=53, ~139=45...(9) Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.12, 3.11, 37.33 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.97: * HD2 HIS 75 + HB3 PHE 70 OK 97 97 100 100 2.1-2.6 201=100, 287/2.4=89, 202/1506=70, 2456/3.0=63...(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 = 0.97: * HD2 HIS 75 + QD1 LEU 79 OK 97 97 100 99 4.2-4.4 265/2.1=87, 266=78, 4.2/46=63, 6.4/2203=14 QD TYR 87 - QD1 LEU 79 far 0 98 0 - 8.6-15.2 Violated in 0 structures by 0.00 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; 5.50 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.81: HA PHE 60 + HB ILE 61 OK 81 81 100 100 5.7-5.8 2628/2.1=94, 3.6/1579=88, 2629/3.0=71, 6.5=61...(7) HA TYR 59 - HB ILE 61 far 0 80 0 - 9.0-9.3 Violated in 20 structures by 0.26 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 3.4-3.5 3.6/1576=73, 3.0/2635=55, 2627/2.1=49, 2629/3.2=46...(11) HA TYR 59 - QG2 ILE 61 far 0 100 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (4.72, 1.33, 27.56 ppm; 5.36 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 60 + HG13 ILE 61 OK 99 100 100 100 4.7-5.1 3.6/456=85, 2628/3.2=82, 2627/3.0=66, 887/883=59...(8) HA TYR 59 - HG13 ILE 61 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (4.22, 3.85, 66.75 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 92 + HA THR 64 far 0 83 0 - 7.2-37.5 HA ALA 95 + HA THR 64 far 0 92 0 - 7.7-41.9 HA HIS 69 + HA THR 64 far 0 58 0 - 9.1-9.8 Violated in 20 structures by 5.32 A. Peak 2631 from c13no.peaks (2.96, 3.85, 66.78 ppm; 5.50 A increased from 4.42 A): 2 out of 6 assignments used, quality = 0.87: * HG SER 63 + HA THR 64 OK 71 96 95 78 3.5-6.3 ~249=54, 7.1=46, 824/1881=8, ~235=5 HE3 LYS 67 + HA THR 64 OK 55 83 70 94 2.1-7.1 3.7/1881=78, 4.9/1880=73, 2675/6.2=2 HE3 LYS 76 - HA THR 64 far 0 96 0 - 7.1-12.7 HB3 HIS 69 - HA THR 64 far 0 95 0 - 8.0-8.8 HE3 LYS 80 - HA THR 64 far 0 68 0 - 8.1-15.1 HD2 ARG 94 - HA THR 64 far 0 96 0 - 9.7-41.7 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 3.8-4.1 4.1=100 HA2 GLY 49 - HG13 ILE 61 far 0 85 0 - 9.3-12.7 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 = 0.87: HA2 GLY 47 + QG2 ILE 61 OK 87 91 100 95 2.7-4.4 2555/3.2=66, ~2413=45, 2078/2634=43, ~707=28...(6) ! HA ASP 62 - QG2 ILE 61 far 0 100 0 - 5.5-5.7 Violated in 2 structures by 0.01 A. Peak 2634 from c13no.peaks (4.39, 1.03, 18.28 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.49: * HA PRO 46 + QG2 ILE 61 OK 49 99 100 49 3.4-4.6 2078/2633=49 Violated in 1 structures by 0.00 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 3.8-4.2 458/1576=77, 3.0/2628=74, 879/4.4=62, ~2627=40...(11) Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (4.07, 1.03, 18.28 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.81: HA2 GLY 47 + QG2 ILE 61 OK 81 90 100 90 2.7-4.4 2555/3.2=52, ~2413=45, 5.2/2634=37, ~707=28...(6) HA ASP 62 - QG2 ILE 61 far 0 65 0 - 5.5-5.7 Violated in 2 structures by 0.02 A. Peak 2637 from c13no.peaks (0.95, 4.10, 52.55 ppm; 5.30 A increased from 4.99 A): 2 out of 3 assignments used, quality = 0.97: * QD1 ILE 61 + HA ASP 62 OK 96 96 100 100 4.6-5.2 2159/2.9=78, 2163/2.9=72, 6.2=61, ~1591=59...(16) QD1 LEU 50 + HA ASP 62 OK 22 90 100 24 4.4-5.3 8.6/2144=24 HG LEU 66 - HA ASP 62 far 0 92 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (1.01, 4.10, 52.55 ppm; 5.50 A increased from 5.04 A): 2 out of 2 assignments used, quality = 0.98: * QG2 ILE 61 + HA ASP 62 OK 90 90 100 100 5.5-5.7 5.9=82, 1574/2.9=79, ~885=62, 3.1/2637=59...(18) HB2 LEU 66 + HA ASP 62 OK 81 98 98 85 5.4-5.9 1966/5.4=59, 878/2.9=34, 112/8.4=19, 713/724=18 Violated in 0 structures by 0.00 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 2.0-4.4 113/2.1=96, 114=85, 2.2/157=79, 110/3.0=68...(18) Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (4.72, 0.92, 26.65 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.87: HA TYR 59 + HG LEU 66 OK 87 95 98 93 5.4-6.0 746/737=66, 6.2/2640=47, 5.7/1876=46, 8.3/157=28 HA PHE 60 - HG LEU 66 far 7 96 8 - 5.0-7.1 Violated in 18 structures by 0.13 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 = 0.81: HA CYS 53 + HG LEU 66 OK 81 81 100 100 4.0-4.7 3.0/761=67, ~2239=47, ~764=47, ~2235=44...(12) Violated in 2 structures by 0.00 A. Peak 2645 from c13no.peaks (2.97, 3.71, 60.31 ppm; 4.82 A): 2 out of 7 assignments used, quality = 0.94: HB2 HIS 75 + HA LYS 76 OK 79 79 100 99 4.4-4.8 2028/3.0=76, ~2388=53, 202/1964=52, 517/5.8=46...(10) HE3 LYS 76 + HA LYS 76 OK 71 79 90 100 4.6-5.6 3.9/170=71, 3.9/169=68, 2261/3.6=68, 3.0/2683=66...(13) HE3 LYS 67 - HA LYS 76 far 11 74 15 - 2.0-11.3 HE3 LYS 80 - HA LYS 76 far 6 64 10 - 5.0-8.8 HG SER 63 - HA LYS 76 far 0 79 0 - 6.5-10.8 HD2 ARG 52 - HA LYS 76 far 0 79 0 - 9.5-16.3 HB3 HIS 69 - HA LYS 76 far 0 69 0 - 9.6-11.4 Violated in 0 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): 2 out of 2 assignments used, quality = 0.97: HB2 ASP 42 + HG LEU 45 OK 96 96 100 100 3.2-4.7 1996/2.1=98, ~2597=74, ~1995=73, 1704/3.0=64...(8) HB3 TYR 59 + HG LEU 45 OK 26 57 45 100 5.0-6.3 1692/3.0=68, ~93=67, ~2671=54, ~2008=54...(13) 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 LEU 50 + HG LEU 66 far 0 99 0 - 7.2-9.0 H ARG 58 + HG LEU 66 far 0 75 0 - 7.3-7.9 Violated in 20 structures by 2.67 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 0 88 0 - 5.7-6.2 Violated in 20 structures by 2.16 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 2.8-3.4 755=97, 751/3.0=76, 760/2.9=55, 762/2.9=52...(9) H ARG 52 + HB3 ARG 52 OK 65 65 100 100 3.7-3.9 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 3.7-3.9 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 2.4-2.9 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 2 assignments used, quality = 0.72: * HA LEU 54 + HA ALA 57 OK 72 91 100 79 2.8-2.9 2654/2.1=60, 2418/2.9=36, 6.9/2143=18 HA ALA 55 - HA ALA 57 far 0 94 0 - 5.9-6.2 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 2 assignments used, quality = 0.51: * HA LEU 54 + QB ALA 57 OK 51 62 100 81 3.8-4.1 2653/2.1=68, 2418/2.9=38, 796/8.3=6 HA ALA 55 - QB ALA 57 far 0 69 0 - 5.0-5.5 Violated in 0 structures by 0.00 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 2 assignments used, quality = 1.00: * HB3 PHE 60 + QD1 LEU 66 OK 100 100 100 100 4.2-4.8 2.5/113=91, 1878=73, 1.8/2281=63, 4.4/158=56...(14) HB3 PHE 70 + QD1 LEU 66 OK 88 89 100 99 3.7-4.9 2.4/256=72, 4.4/141=57, ~172=46, 5.8/160=38...(9) Violated in 0 structures by 0.00 A. Peak 2659 from c13no.peaks (7.29, 3.56, 45.64 ppm; 5.07 A increased from 4.51 A): 3 out of 3 assignments used, quality = 0.91: H LEU 50 + HA2 GLY 48 OK 69 73 100 95 3.2-5.3 863/3.5=80, 6.6=46, 2511/8.5=21, 596/8.5=21 QE PHE 41 + HA2 GLY 48 OK 62 66 100 95 2.7-4.9 2.2/121=90, 6.7/1560=36, 279/8.5=20 HZ PHE 41 + HA2 GLY 48 OK 22 69 43 77 3.3-7.1 3.8/121=70, 8.4/1560=21 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 = 0.97: QE PHE 41 + HB2 PRO 43 OK 85 86 100 99 1.9-3.3 127/2.3=76, 2.2/145=48, ~142=48, 2.2/123=45...(9) HZ PHE 41 + HB2 PRO 43 OK 79 80 100 98 2.0-3.9 142/2.3=63, 145=55, ~127=54, 3.8/123=34...(7) H LEU 50 - HB2 PRO 43 far 0 67 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (8.80, 0.80, 23.15 ppm; 5.09 A increased from 4.79 A): 1 out of 2 assignments used, quality = 0.98: * H HIS 51 + QD2 LEU 50 OK 98 98 100 100 4.2-5.0 437=98, 3.6/2385=90, 436/2.1=90, 431/3.1=80...(10) H ILE 61 - QD2 LEU 50 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (4.55, 0.58, 23.10 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-2.6 379=100, 3.0/783=41, 2065/2062=40, 3.8/2055=37...(11) HA ARG 58 - QD1 LEU 45 far 0 60 0 - 4.7-6.0 Violated in 0 structures by 0.00 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 1.9-2.5 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 2.4-3.3 2062=92, 1.8/2055=83, 2065/379=69, 2061/3.1=63...(12) HD3 ARG 58 - QD1 LEU 45 far 0 63 0 - 5.1-7.1 Violated in 0 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 ARG 58 - QD1 LEU 45 far 0 60 0 - 6.0-7.2 HB3 LEU 50 - QD1 LEU 45 far 0 94 0 - 8.0-9.4 HG13 ILE 61 - QD1 LEU 45 far 0 76 0 - 9.3-10.6 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 2.5-3.4 281/2.1=89, 2.2/93=81, 228=72, ~2008=46...(6) QE PHE 60 - QD1 LEU 45 far 0 68 0 - 7.3-8.3 Violated in 0 structures by 0.00 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 2.4-2.8 2.2/2670=83, 93=80, 2008/2.1=70, ~281=69...(12) QD PHE 60 - QD1 LEU 45 far 0 65 0 - 6.3-7.2 Violated in 0 structures by 0.00 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 3.6-4.1 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 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (2.97, 3.92, 62.99 ppm; 4.73 A): 1 out of 7 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 45 14 4.4-8.8 2631/6.2=13 HE3 LYS 76 - HB2 SER 63 far 0 65 0 - 5.4-13.8 HE3 LYS 80 - HB2 SER 63 far 0 50 0 - 5.5-15.2 HD2 ARG 52 - HB2 SER 63 far 0 65 0 - 8.5-13.5 HB3 HIS 69 - HB2 SER 63 far 0 57 0 - 8.9-10.5 HB2 HIS 75 - HB2 SER 63 far 0 65 0 - 9.8-12.7 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 90 3.0-4.9 1521/4.6=57, 302/6.5=36, 522/526=31, 7.3=29...(6) H ASP 74 + HB2 SER 72 OK 70 78 100 90 3.3-5.2 1521/4.6=57, 302/6.5=36, 522/526=30, 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 12 assignments used, quality = 0.00: HA ASP 74 + HE3 LYS 76 far 0 78 0 - 5.2-6.5 HA SER 83 + HE3 LYS 80 far 0 100 0 - 5.4-10.2 HA ARG 71 + HE3 LYS 67 far 0 65 0 - 5.4-9.9 HA PRO 86 + HE3 LYS 80 far 0 100 0 - 5.5-14.0 HA ARG 71 + HE3 LYS 76 far 0 57 0 - 6.1-8.9 HA PRO 86 + HE3 LYS 67 far 0 91 0 - 7.5-23.2 HA ASP 74 + HE3 LYS 80 far 0 98 0 - 8.2-12.4 HA ASP 74 + HE3 LYS 67 far 0 88 0 - 8.4-14.7 HA GLU 90 + HE3 LYS 80 far 0 91 0 - 8.7-22.6 HA PRO 86 + HE3 LYS 76 far 0 81 0 - 9.7-15.4 HA GLU 90 + HE3 LYS 76 far 0 69 0 - 9.8-24.3 HA ARG 71 + HE3 LYS 80 far 0 78 0 - 9.8-15.9 Violated in 20 structures by 1.66 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; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.83: H LYS 76 + HD2 LYS 76 OK 83 83 100 100 1.8-4.5 612/3.0=76, 607/3.8=73, 1922/3.0=69, 3.0/2683=63...(17) Reference assignment not found: H LYS 76 - HD3 LYS 76 Violated in 0 structures by 0.00 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 2.1-5.0 2407/1.8=90, 1964/4.1=64, 615/1922=53, 260=51...(9) QD TYR 87 - HG3 LYS 76 far 0 91 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (4.03, 1.63, 29.57 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.69: HA LYS 73 + HD2 LYS 76 OK 69 88 100 79 1.8-4.7 1537/2680=50, 2282/1.8=25, 2282/3.0=19, 2577/3.8=13...(8) HA LYS 77 - HD2 LYS 76 far 0 88 0 - 5.4-7.0 Reference assignment not found: HA LYS 73 - HD3 LYS 76 Violated in 1 structures by 0.01 A. Peak 2683 from c13no.peaks (3.71, 1.63, 29.57 ppm; 4.78 A increased from 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 5.0=89, 170/3.0=84, 169/3.0=81, 3.0/2680=68...(16) Reference assignment not found: HA LYS 76 - HD3 LYS 76 Violated in 0 structures by 0.00 A. Peak 2684 from c13no.peaks (8.30, 1.72, 29.57 ppm; 5.00 A increased from 4.45 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 77 + HD3 LYS 77 OK 100 100 100 100 4.3-5.0 830/3.0=79, 1932/3.0=78, 3.0/2691=67, 833/2685=60...(11) H LYS 77 + HD3 LYS 76 OK 40 55 73 100 5.0-5.7 2261/3.0=79, 828/3.0=75, 1926/3.0=63, 6.3=49...(11) H LYS 77 - HD3 LYS 80 poor 6 66 40 24 4.3-8.1 3.0/2691=17, 2202/8.6=7 HE1 HIS 75 - HD3 LYS 67 far 5 73 8 - 4.4-11.4 H LYS 77 - HD3 LYS 67 far 0 78 0 - 6.5-9.5 H SER 63 - HD3 LYS 80 far 0 33 0 - 6.7-16.7 H SER 63 - HD3 LYS 67 far 0 41 0 - 7.2-9.1 HE1 HIS 75 - HD3 LYS 76 far 0 50 0 - 7.2-9.3 HE1 HIS 75 - HD3 LYS 80 far 0 61 0 - 7.4-13.2 H SER 63 - HD3 LYS 76 far 0 27 0 - 7.8-13.6 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (4.40, 1.72, 29.57 ppm; 4.24 A increased from 3.99 A): 1 out of 11 assignments used, quality = 0.48: * HA ASP 74 + HD3 LYS 77 OK 48 100 100 48 3.5-4.3 ~320=29, 833/6.4=26 HA ARG 71 - HD3 LYS 76 poor 13 30 45 - 3.5-6.9 HA ARG 71 - HD3 LYS 67 far 1 45 3 - 4.1-7.6 HA GLU 90 - HD3 LYS 77 far 0 97 0 - 5.4-22.6 HA SER 83 - HD3 LYS 80 far 0 64 0 - 5.5-9.2 HA PRO 86 - HD3 LYS 77 far 0 100 0 - 5.7-15.2 HA PRO 86 - HD3 LYS 80 far 0 65 0 - 6.2-13.6 HA ASP 74 - HD3 LYS 76 far 0 55 0 - 6.5-7.5 HA ASP 74 - HD3 LYS 80 far 0 66 0 - 7.4-11.1 HA ASP 74 - HD3 LYS 67 far 0 79 0 - 8.8-11.9 HA PRO 86 - HD3 LYS 67 far 0 78 0 - 9.2-22.0 Violated in 2 structures by 0.01 A. Peak 2686 from c13no.peaks (4.11, 1.72, 29.57 ppm; 3.95 A): 1 out of 18 assignments used, quality = 0.37: HA LYS 80 + HD3 LYS 80 OK 37 42 100 90 2.3-3.8 218=51, ~543=37, 216/3.0=21, 2585/1.8=15...(13) HA ARG 78 - HD3 LYS 77 far 2 83 3 - 4.4-7.9 HB THR 68 - HD3 LYS 67 far 0 43 0 - 4.9-8.0 HA HIS 75 - HD3 LYS 76 far 0 54 0 - 6.3-7.5 HA ARG 78 - HD3 LYS 80 far 0 48 0 - 6.4-9.0 HA HIS 75 - HD3 LYS 77 far 0 99 0 - 6.5-8.6 HB THR 64 - HD3 LYS 67 far 0 43 0 - 7.3-9.2 HA HIS 75 - HD3 LYS 67 far 0 77 0 - 7.4-10.9 HA HIS 75 - HD3 LYS 80 far 0 65 0 - 7.5-11.4 HB THR 68 - HD3 LYS 76 far 0 28 0 - 8.2-10.2 HA LYS 80 - HD3 LYS 67 far 0 51 0 - 8.3-12.5 HA LYS 80 - HD3 LYS 77 far 0 73 0 - 8.5-9.4 HA LYS 80 - HD3 LYS 76 far 0 34 0 - 8.5-10.3 HA ASP 62 - HD3 LYS 80 far 0 62 0 - 8.6-19.0 HB THR 64 - HD3 LYS 76 far 0 28 0 - 8.9-13.4 HA ASP 62 - HD3 LYS 67 far 0 74 0 - 9.0-10.8 HA ASP 62 - HD3 LYS 76 far 0 51 0 - 9.8-15.6 HA ARG 78 - HD3 LYS 67 far 0 59 0 - 10.0-14.0 Violated in 0 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 3 assignments used, quality = 0.99: * HG2 LYS 77 + HA LYS 77 OK 99 99 100 100 2.3-2.8 4.1=100 HG2 ARG 78 - HA LYS 77 far 0 97 0 - 5.1-7.0 HB2 LEU 79 - HA LYS 77 far 0 74 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 2691 from c13no.peaks (1.71, 4.03, 59.35 ppm; 4.00 A increased from 3.76 A): 2 out of 5 assignments used, quality = 0.97: * HD3 LYS 77 + HA LYS 77 OK 96 99 100 97 3.6-4.0 3.0/2692=62, 5.3=43, 3.0/844=32, 2684/3.0=29...(9) HD3 LYS 80 + HA LYS 77 OK 25 99 50 51 3.6-6.5 2338/2417=33, 3.8/2266=15, 3.8/2266=11, 2684/3.0=2 HG3 ARG 94 - HA LYS 77 far 0 99 0 - 5.6-31.3 HD3 LYS 76 - HA LYS 77 far 0 74 0 - 6.5-7.4 HD3 LYS 67 - HA LYS 77 far 0 90 0 - 7.9-10.9 Violated in 1 structures by 0.02 A. Peak 2692 from c13no.peaks (1.57, 4.03, 59.35 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: * HG3 LYS 77 + HA LYS 77 OK 99 99 100 99 3.6-3.8 4.1=85, 830/3.0=56, 3.0/2691=44, 1.8/844=38...(11) 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: H HIS 69 + HG3 LYS 73 far 0 82 0 - 9.0-11.5 QE PHE 70 + HG3 LYS 73 far 0 100 0 - 9.8-11.3 Violated in 20 structures by 4.07 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 2 64 3 - 5.2-10.6 QE PHE 70 + HG2 LYS 77 far 0 100 0 - 9.8-11.9 Violated in 20 structures by 4.09 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 3.0-4.3 3.0/1436=93, 5.0=66, 2282/3.0=38, ~408=25 HA LYS 77 - HD3 LYS 73 far 0 100 0 - 6.5-9.3 HA3 GLY 97 - HD3 LYS 73 far 0 73 0 - 9.2-36.5 Violated in 0 structures by 0.00 A. Peak 2700 from c13no.peaks (1.91, 1.67, 25.40 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 73 + HG3 LYS 73 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 LYS 76 - HG3 LYS 73 far 0 96 0 - 5.7-7.7 HB3 LYS 67 - HG3 LYS 73 far 0 90 0 - 6.1-11.3 HB3 LYS 77 - HG3 LYS 73 far 0 100 0 - 7.3-8.4 HB3 HIS 75 - HG3 LYS 73 far 0 78 0 - 7.5-8.3 HB2 LYS 80 - HG3 LYS 73 far 0 100 0 - 9.1-10.9 HB3 LYS 80 - HG3 LYS 73 far 0 100 0 - 9.3-12.4 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 3.6-3.8 2692=100, 3.0/830=58, 2691/3.0=45, 844/1.8=39...(11) HA LYS 73 + HG3 LYS 77 OK 25 100 30 83 4.2-5.5 2187/1.8=66, 3.6/320=37, 2184/7.8=12, 825/830=9 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 = 0.68: * HB2 LEU 66 + HB2 HIS 51 OK 68 69 100 99 2.7-3.8 1.8/2705=73, 3.0/2482=66, ~1896=54, ~2031=50...(6) QG2 ILE 61 - HB2 HIS 51 far 0 52 0 - 5.8-7.3 QD1 LEU 54 - HB2 HIS 51 far 0 52 0 - 9.2-11.1 Violated in 0 structures by 0.00 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 2.1-4.3 3.0/1895=81, 3.1/2281=70, ~110=69, 112/2.5=66...(14) QG2 ILE 61 + HB2 PHE 60 OK 83 83 100 100 4.9-5.2 4.0/461=74, 2635/1.8=68, 4.4/881=67, 2628/3.0=63...(14) 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 3 assignments used, quality = 0.84: * HB3 LEU 66 + HB2 HIS 51 OK 84 84 100 100 2.2-4.4 1.8/2703=85, 3.0/2482=71, ~1896=59, ~2031=55...(6) HB3 LYS 67 - HB2 HIS 51 far 0 59 0 - 6.2-8.3 HB3 LYS 76 - HB2 HIS 51 far 0 48 0 - 7.9-15.7 Violated in 0 structures by 0.00 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 4.1-5.1 2.1/2031=96, ~2482=73, ~1897=62, ~2703=59...(10) 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 2.8-4.2 2.1/1967=93, 3.1/1965=90, 3.1/1966=83, 2.1/2383=81...(10) 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; 3.77 A increased from 3.54 A): 1 out of 3 assignments used, quality = 0.96: * QE PHE 70 + HE1 HIS 75 OK 96 100 100 97 3.4-3.8 135=92, 2.2/43=58 H ARG 78 - HE1 HIS 75 far 0 60 0 - 6.6-7.5 H HIS 69 - HE1 HIS 75 far 0 78 0 - 8.5-9.7 Violated in 3 structures by 0.01 A. Peak 43 from c13noar.peaks (6.54, 8.29, 141.66 ppm; 4.22 A increased from 3.97 A): 1 out of 1 assignment used, quality = 0.85: * QD PHE 70 + HE1 HIS 75 OK 85 87 100 98 3.4-4.3 169=85, 2.2/42=81, 287/4.2=13 Violated in 1 structures by 0.00 A. Peak 44 from c13noar.peaks (1.42, 8.29, 141.66 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: * QB ALA 55 + HE1 HIS 75 far 0 95 0 - 4.5-8.3 HG2 ARG 78 + HE1 HIS 75 far 0 89 0 - 5.2-8.3 QB ALA 57 + HE1 HIS 75 far 0 87 0 - 9.7-12.1 HG2 LYS 77 + HE1 HIS 75 far 0 99 0 - 9.7-10.4 Violated in 20 structures by 2.26 A. Peak 45 from c13noar.peaks (0.72, 8.29, 141.66 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.84: * QD2 LEU 79 + HE1 HIS 75 OK 84 89 100 94 3.6-4.4 2.1/46=88, 265/4.2=47, 2188/1962=12 Violated in 0 structures by 0.00 A. Peak 46 from c13noar.peaks (0.61, 8.29, 141.66 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.69: * QD1 LEU 79 + HE1 HIS 75 OK 69 90 100 76 2.4-3.5 2.1/45=55, 2202=27, 2624/4.2=24, 2203/7.5=4 Violated in 0 structures by 0.00 A. Peak 48 from c13noar.peaks (5.88, 8.35, 140.00 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.63: * HZ PHE 60 + HE1 HIS 69 OK 63 97 100 65 3.6-4.8 188/5.3=46, 187/5.3=20, 187/323=15, 1530/1528=5 Violated in 0 structures by 0.00 A. Peak 50 from c13noar.peaks (4.09, 8.35, 140.00 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 51 from c13noar.peaks (3.21, 8.35, 140.00 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 71 + HE1 HIS 69 far 0 68 0 - 8.6-11.8 Reference assignment not found: HB3 CYS 56 - HE1 HIS 69 Violated in 20 structures by 6.37 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: HB3 LEU 54 + HE1 HIS 69 far 0 97 0 - 6.7-10.4 HG3 ARG 71 + HE1 HIS 69 far 0 73 0 - 7.9-9.7 HB3 ARG 71 + HE1 HIS 69 far 0 100 0 - 8.5-10.2 HB3 LEU 66 + HE1 HIS 69 far 0 100 0 - 8.9-10.3 HB VAL 102 + HE1 HIS 69 far 0 81 0 - 9.6-65.9 * HB3 HIS 75 + HE1 HIS 69 far 0 83 0 - 9.8-12.0 Violated in 20 structures by 3.29 A. Peak 55 from c13noar.peaks (3.90, 8.06, 138.53 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.85: * HB2 SER 63 + HE1 HIS 51 OK 85 97 100 88 2.3-4.0 1.8/1973=55, 1969=47, 4.1/685=35, 3.0/56=25 Violated in 0 structures by 0.00 A. Peak 56 from c13noar.peaks (3.79, 8.06, 138.53 ppm; 4.01 A increased from 3.78 A): 2 out of 3 assignments used, quality = 0.97: * HB3 SER 63 + HE1 HIS 51 OK 91 100 100 91 2.4-4.1 1.8/55=75, 1973=44, 4.1/685=34 HA SER 63 + HE1 HIS 51 OK 65 81 93 87 4.0-4.9 3.0/55=58, 3.0/1973=45, 3.0/685=42 HA LYS 67 - HE1 HIS 51 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 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 2.8-3.1 3.7=100 HA PHE 60 - QD TYR 59 far 0 100 0 - 5.7-6.0 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 4 assignments used, quality = 0.99: * H SER 88 + QD TYR 87 OK 99 100 100 99 1.9-3.4 1810/2.5=74, 4.6=73, 951/3.7=62, 4.6/256=40...(6) H GLU 91 - QD TYR 87 far 0 96 0 - 6.4-10.5 H ALA 92 - QD TYR 87 far 0 93 0 - 8.2-13.7 H GLY 97 - QD TYR 87 far 0 96 0 - 8.9-23.3 Violated in 0 structures by 0.00 A. Peak 76 from c13noar.peaks (4.59, 7.11, 133.31 ppm; 3.88 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * HA TYR 87 + QD TYR 87 OK 99 99 100 100 3.0-3.7 3.7=100 HA GLU 85 - QD TYR 87 far 7 100 8 - 2.7-5.9 Violated in 0 structures by 0.00 A. Peak 77 from c13noar.peaks (4.24, 7.11, 133.31 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 84 + QD TYR 87 far 5 100 5 - 4.6-8.5 HA GLN 89 + QD TYR 87 far 2 100 3 - 4.5-7.6 HA ALA 95 + QD TYR 87 far 0 99 0 - 7.7-19.7 Violated in 20 structures by 1.67 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 2.3-2.8 2.5=100 HE3 LYS 73 - QD TYR 87 far 0 83 0 - 9.2-21.3 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: HG2 GLN 81 + QD TYR 87 far 0 96 0 - 5.7-15.1 HG3 GLN 89 + QD TYR 87 far 0 97 0 - 6.5-9.5 HG2 GLN 89 + QD TYR 87 far 0 97 0 - 7.5-9.9 Violated in 20 structures by 2.52 A. Peak 80 from c13noar.peaks (2.01, 7.11, 133.31 ppm; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.57: HB2 GLU 85 + QD TYR 87 OK 57 87 100 66 2.1-4.1 237/2.2=53, 7.3/256=18, 8.7=11 HB3 GLU 90 - QD TYR 87 far 2 90 3 - 4.5-8.8 ! HB3 GLU 91 - QD TYR 87 far 0 71 0 - 7.9-13.2 Violated in 0 structures by 0.00 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: HG2 LYS 77 + QD TYR 87 far 0 100 0 - 7.9-16.3 HB2 LEU 79 + QD TYR 87 far 0 65 0 - 9.6-17.0 Violated in 20 structures by 6.88 A. Peak 82 from c13noar.peaks (0.97, 7.11, 133.31 ppm; 4.33 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 84 + QD TYR 87 far 14 83 18 - 3.6-7.1 Violated in 17 structures by 1.26 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 1.9-3.9 1.8/86=81, 219/2.2=72, ~220=48, 2083=48...(9) HA ILE 61 - QD TYR 59 far 0 97 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 86 from c13noar.peaks (3.65, 7.03, 133.34 ppm; 3.72 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 49 + QD TYR 59 OK 99 100 100 99 2.0-3.7 1.8/85=67, 220/2.2=61, 2082=59, ~219=43...(8) Violated in 0 structures by 0.00 A. Peak 88 from c13noar.peaks (2.92, 7.03, 133.34 ppm; 3.52 A increased from 3.13 A): 1 out of 2 assignments used, quality = 0.50: HD2 ARG 58 + QD TYR 59 OK 50 65 100 76 3.2-3.4 1773/2.5=55, 814/100=20, ~1776=11, 7.8=9...(7) HB2 CYS 53 - QD TYR 59 far 0 99 0 - 6.1-7.9 Reference assignment not found: HB2 TYR 59 - QD TYR 59 Violated in 0 structures by 0.00 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 2.3-2.5 2.5=100 HB2 PHE 60 - QD TYR 59 far 0 100 0 - 5.6-6.2 HB3 ASP 44 - QD TYR 59 far 0 100 0 - 7.5-8.1 HB2 HIS 69 - QD TYR 59 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 90 from c13noar.peaks (1.58, 7.03, 133.34 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.77: * HB2 ARG 52 + QD TYR 59 OK 77 78 100 99 2.1-3.1 1.8/91=71, 223/2.2=57, ~224=42, ~1870=34...(11) HG LEU 50 - QD TYR 59 far 0 100 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 91 from c13noar.peaks (1.43, 7.03, 133.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ARG 52 + QD TYR 59 OK 99 100 100 99 2.4-3.1 1.8/90=76, 224/2.2=61, ~223=42, ~1872=35...(12) QB ALA 55 - QD TYR 59 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 92 from c13noar.peaks (1.25, 7.03, 133.34 ppm; 4.78 A increased from 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 45 + QD TYR 59 OK 100 100 100 100 3.9-4.8 1.8/94=91, 3.1/93=78, 2097/86=62, 3.1/2008=58...(16) HG2 ARG 52 + QD TYR 59 OK 89 89 100 100 3.4-5.0 2.9/90=85, 2.9/91=84, ~224=53, ~1879=50...(15) HB2 LEU 50 - QD TYR 59 far 0 68 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 93 from c13noar.peaks (0.60, 7.03, 133.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 45 + QD TYR 59 OK 93 93 100 100 2.4-2.8 228/2.2=73, 3.1/94=52, 2.1/2008=44, ~281=44...(12) QD1 LEU 79 - QD TYR 59 far 0 60 0 - 9.6-12.1 Reference assignment not found: QD2 LEU 45 - QD TYR 59 Violated in 0 structures by 0.00 A. Peak 94 from c13noar.peaks (0.89, 7.03, 133.34 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.95: * HB2 LEU 45 + QD TYR 59 OK 95 96 100 100 3.0-3.8 3.1/93=64, 1692/2.5=46, 3.1/2008=45, ~228=39...(15) QD2 LEU 54 - QD TYR 59 far 0 100 0 - 5.7-6.6 QG2 VAL 102 - QD TYR 59 far 0 97 0 - 7.4-52.1 QG1 VAL 102 - QD TYR 59 far 0 100 0 - 8.3-50.5 Violated in 0 structures by 0.00 A. Peak 95 from c13noar.peaks (4.11, 7.03, 133.34 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: HA2 GLY 47 + QD TYR 59 far 0 60 0 - 5.5-7.5 HA LEU 54 + QD TYR 59 far 0 81 0 - 6.7-7.6 HA ASP 62 + QD TYR 59 far 0 87 0 - 8.0-8.9 Violated in 20 structures by 1.57 A. Peak 98 from c13noar.peaks (1.97, 7.03, 133.34 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.58: HG3 PRO 46 + QD TYR 59 OK 58 58 100 100 3.9-4.5 1769/2.5=75, 1766/2.5=73, 325/4.5=45, ~1775=44...(14) HB ILE 61 - QD TYR 59 far 0 85 0 - 8.7-9.2 HB3 GLU 40 - QD TYR 59 far 0 81 0 - 9.3-13.6 Violated in 0 structures by 0.00 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 - 6.1-6.7 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 2.8-3.1 815=86, 2293/2.5=73, 2291/2.5=66, 814/88=27...(12) H SER 63 - QD TYR 59 far 0 99 0 - 9.1-10.1 HE1 HIS 69 - QD TYR 59 far 0 97 0 - 9.8-11.1 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 91 100 100 91 2.7-3.6 3.6/315=58, 1700/2.5=28, 2641/2640=28, 6.2=26...(7) 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 - 6.7-7.4 HD3 ARG 71 + QD PHE 60 far 0 92 0 - 9.4-11.5 Violated in 20 structures by 2.82 A. Peak 106 from c13noar.peaks (3.09, 7.08, 132.29 ppm; 3.36 A): 1 out of 2 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 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 107 from c13noar.peaks (2.90, 7.08, 132.29 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.83: * HB3 ASN 65 + QD PHE 60 OK 83 83 100 100 1.9-2.7 2558=96, 1.8/108=74, 3.9/116=35, 1523/888=29...(14) HB2 CYS 53 - QD PHE 60 far 6 60 10 - 4.0-5.8 Violated in 0 structures by 0.00 A. Peak 108 from c13noar.peaks (2.72, 7.08, 132.29 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: * HB2 ASN 65 + QD PHE 60 OK 93 96 100 98 1.9-2.6 1.8/2558=78, 2559=39, 1699/2.5=37, 3.9/116=35...(10) HB3 HIS 51 - QD PHE 60 far 4 78 5 - 4.0-4.9 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 2.5-2.6 2.5=100 HB2 HIS 69 - QD PHE 60 far 0 100 0 - 4.2-5.0 HB3 TYR 59 - QD PHE 60 far 0 99 0 - 5.0-5.5 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 5 assignments used, quality = 1.00: * HB3 LEU 66 + QD PHE 60 OK 100 100 100 100 2.6-4.6 3.1/113=79, 3.0/114=66, 1.8/112=61, ~158=42...(17) HB3 LYS 67 - QD PHE 60 far 0 73 0 - 6.7-7.4 HB3 LEU 54 - QD PHE 60 far 0 95 0 - 8.6-9.6 HB3 LYS 76 - QD PHE 60 far 0 60 0 - 8.7-14.2 HG3 ARG 71 - QD PHE 60 far 0 68 0 - 9.2-9.7 Violated in 3 structures by 0.02 A. Peak 111 from c13noar.peaks (1.32, 7.08, 132.29 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.94: HB3 ARG 58 + QD PHE 60 OK 92 95 100 97 3.3-4.5 156/2.2=65, ~277=50, ~2475=44, 278/3.8=43...(7) HG13 ILE 61 + QD PHE 60 OK 31 99 33 97 4.6-5.4 456/994=51, 1587/2558=48, 2629/3.7=39, 883/888=38...(9) HB3 LEU 50 - QD PHE 60 far 0 100 0 - 7.6-9.5 HG LEU 45 - QD PHE 60 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 112 from c13noar.peaks (1.00, 7.08, 132.29 ppm; 4.19 A increased from 3.94 A): 2 out of 3 assignments used, quality = 0.86: * HB2 LEU 66 + QD PHE 60 OK 81 81 100 100 2.7-4.2 3.1/113=73, 1.8/110=71, 3.0/114=60, ~158=37...(19) QG2 ILE 61 + QD PHE 60 OK 30 60 53 96 4.6-4.9 4.0/994=46, 4.4/888=36, 2635/2.5=27, 1568/2558=26...(12) QD1 LEU 54 - QD PHE 60 far 0 76 0 - 8.8-9.5 Violated in 0 structures by 0.00 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 2.5-3.2 1908=77, 158/2.2=54, 2.1/114=45, 3.1/110=35...(15) Violated in 0 structures by 0.00 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 2.0-4.4 2.1/113=90, 2640=65, 157/2.2=64, 1895/2.5=62...(18) HB2 ARG 58 - QD PHE 60 far 2 81 3 - 4.7-5.7 QD1 ILE 61 - QD PHE 60 far 0 100 0 - 5.7-6.1 QD1 LEU 50 - QD PHE 60 far 0 99 0 - 7.3-8.0 Violated in 2 structures by 0.02 A. Peak 115 from c13noar.peaks (8.55, 7.08, 132.29 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.54: * H PHE 60 + QD PHE 60 OK 54 57 100 95 2.3-2.9 4.5=66, 4.6/994=35, 319/2.2=30, 3.6/104=24...(10) Violated in 0 structures by 0.00 A. Peak 116 from c13noar.peaks (8.75, 7.08, 132.29 ppm; 4.48 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.63: * H ASN 65 + QD PHE 60 OK 63 65 100 96 3.8-4.5 3.9/2558=67, 3.9/108=65, 7.3/110=22, 7.5/113=21...(8) Violated in 0 structures by 0.00 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 HZ PHE 41 - QD PHE 41 far 0 100 0 - 3.8-3.8 H LEU 50 - QD PHE 41 far 0 100 0 - 4.3-6.3 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 = 0.87: * HA PHE 41 + QD PHE 41 OK 70 70 100 100 2.5-3.7 3.7=100 HA PRO 37 + QD PHE 41 OK 56 100 95 59 2.0-5.5 ~129=34, 404/6.8=19, 2.3/123=12, 760/8.1=11 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 = 0.99: HA PRO 43 + QD PHE 41 OK 98 99 100 98 3.6-4.2 127/2.2=71, 142/3.8=48, 3.6/120=44, 2.3/123=42...(9) HA GLU 40 + QD PHE 41 OK 67 80 85 98 4.4-6.0 1612/2.4=59, 3.0/124=58, 931/4.5=55, ~1618=34...(7) Reference assignment not found: HA ALA 39 - QD PHE 41 Violated in 0 structures by 0.00 A. Peak 120 from c13noar.peaks (3.66, 7.16, 132.08 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.82: HD3 PRO 43 + QD PHE 41 OK 82 86 100 95 2.2-3.9 4.8/505=40, 3.0/123=39, 2437/6.0=35, 3.6/119=33...(10) HA3 GLY 49 - QD PHE 41 poor 18 98 25 74 4.1-7.7 5.3/121=38, 6.4/125=28, 6.4/2507=26, 1561/505=20 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 = 0.65: HA2 GLY 48 + QD PHE 41 OK 65 94 100 69 2.0-3.7 1560/505=41, 2659/2.2=22, 8.5/125=13, 8.5/2507=13...(6) Violated in 0 structures by 0.00 A. Peak 122 from c13noar.peaks (3.05, 7.16, 132.08 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 123 from c13noar.peaks (2.32, 7.16, 132.08 ppm; 4.91 A increased from 4.37 A): 2 out of 2 assignments used, quality = 0.74: HB2 PRO 43 + QD PHE 41 OK 66 68 98 99 3.4-4.9 3.0/120=62, ~127=61, 2.3/119=51, 145/3.8=41...(9) HB2 PRO 37 + QD PHE 41 OK 24 100 25 97 3.7-6.0 129/2.2=77, 630/120=54, 2.3/118=41, 398/6.8=23...(6) Violated in 0 structures by 0.00 A. Peak 124 from c13noar.peaks (1.99, 7.16, 132.08 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.75: HB3 GLU 40 + QD PHE 41 OK 75 98 85 90 2.8-6.8 934/4.5=49, ~1612=36, 6.6=31, 3.0/119=27...(6) HB3 PRO 37 - QD PHE 41 far 17 100 18 - 3.4-6.1 HB ILE 61 - QD PHE 41 far 0 99 0 - 7.5-10.1 HG3 PRO 46 - QD PHE 41 far 0 72 0 - 7.6-9.7 Violated in 3 structures by 0.31 A. Peak 125 from c13noar.peaks (0.94, 7.16, 132.08 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 50 + QD PHE 41 OK 99 100 100 99 1.9-3.3 2510=82, 2.1/2507=53, 279/2.2=49, 2107/2.4=48...(9) QD1 ILE 61 - QD PHE 41 far 0 100 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 126 from c13noar.peaks (6.74, 7.30, 131.81 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: 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 99 100 95 2.1-3.2 142/2.2=54, 119/2.2=36, 2.3/2662=27, 2041=27...(9) 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; 4.66 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QE PHE 41 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 129 from c13noar.peaks (2.31, 7.30, 131.81 ppm; 4.59 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.62: HB2 PRO 37 + QE PHE 41 OK 62 99 100 62 3.5-4.4 ~118=24, 145/2.2=22, 123/2.2=17, 653/8.8=14 Violated in 0 structures by 0.00 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 - 8.4-9.4 Violated in 20 structures by 5.76 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 2.9-3.4 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; 4.55 A increased from 4.05 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 67 + QE PHE 70 OK 97 100 98 100 3.8-5.0 1979/2.2=83, 1987=55, 2189/4.4=54, ~575=38...(10) * HA PHE 70 + QE PHE 70 OK 93 95 100 98 4.2-4.5 1512/2.2=83, 5.6=53, 296/295=49, ~243=45...(7) HA SER 63 - QE PHE 70 far 2 87 3 - 5.0-6.5 HB3 SER 63 - QE PHE 70 far 0 100 0 - 5.9-8.1 HA THR 68 - QE PHE 70 far 0 83 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 135 from c13noar.peaks (8.29, 7.57, 131.75 ppm; 3.87 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HE1 HIS 75 + QE PHE 70 OK 100 100 100 100 3.4-3.8 42=100, 43/2.2=61 H LYS 77 - QE PHE 70 far 0 100 0 - 8.1-9.9 Violated in 0 structures by 0.00 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 2.2-4.1 3.0/133=59, 2251=51, 1.8/2248=50, 2239/141=47...(8) HB2 ASN 65 - QE PHE 70 far 0 71 0 - 7.3-9.8 HB2 ASP 74 - QE PHE 70 far 0 100 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 138 from c13noar.peaks (1.45, 7.57, 131.75 ppm; 4.40 A): 1 out of 11 assignments used, quality = 0.34: QB ALA 55 + QE PHE 70 OK 34 83 100 41 2.7-3.8 7.8/133=18, 8.2/136=15, 8.2/2248=15 HG3 LYS 67 - QE PHE 70 far 8 76 10 - 4.8-7.7 HB2 LEU 79 - QE PHE 70 far 0 100 0 - 6.3-9.1 HB3 ARG 52 - QE PHE 70 far 0 96 0 - 6.7-7.4 HG2 ARG 78 - QE PHE 70 far 0 90 0 - 7.5-10.3 HG2 LYS 80 - QE PHE 70 far 0 87 0 - 7.7-14.5 HD2 LYS 80 - QE PHE 70 far 0 63 0 - 8.1-13.8 HG3 LYS 80 - QE PHE 70 far 0 76 0 - 8.6-13.9 QB ALA 96 - QE PHE 70 far 0 76 0 - 9.4-34.3 QB ALA 92 - QE PHE 70 far 0 97 0 - 9.5-28.9 HG2 LYS 77 - QE PHE 70 far 0 71 0 - 9.8-11.9 Violated in 1 structures by 0.01 A. Peak 139 from c13noar.peaks (0.93, 7.57, 131.75 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 66 + QE PHE 70 OK 100 100 100 100 2.2-3.7 1902=93, 2.1/141=69, 2.1/140=60, 172/2.2=48...(13) QD2 LEU 82 - QE PHE 70 far 0 74 0 - 8.9-11.8 QD1 LEU 50 - QE PHE 70 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 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 1.8-3.6 2.1/141=81, 2.1/139=80, ~160=49, ~2621=48...(10) Violated in 0 structures by 0.00 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 1.7-2.5 2.1/139=69, 160/2.2=64, 2.1/140=60, 256/2.2=51...(15) Violated in 0 structures by 0.00 A. Peak 142 from c13noar.peaks (4.27, 7.29, 131.04 ppm; 4.60 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 43 + HZ PHE 41 OK 97 100 100 98 2.4-4.4 127/2.2=78, 2.3/145=49, 119/3.8=35, 2.3/2043=27...(7) HA GLU 40 - HZ PHE 41 far 0 81 0 - 8.7-10.0 Reference assignment not found: HA ALA 39 - HZ PHE 41 Violated in 0 structures by 0.00 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 - 8.8-12.5 Violated in 20 structures by 6.92 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 3 65 5 - 4.4-11.5 Violated in 19 structures by 4.31 A. Peak 145 from c13noar.peaks (2.33, 7.29, 131.04 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.88: HB2 PRO 43 + HZ PHE 41 OK 79 81 100 98 2.0-3.9 2.3/142=69, ~127=51, 2662=38, 2662/2.2=35...(8) HB2 PRO 37 + HZ PHE 41 OK 42 98 68 64 4.0-6.8 129/2.2=58, 123/3.8=13 Violated in 0 structures by 0.00 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 4 58 8 - 4.0-4.8 H ARG 71 + QE PHE 60 far 0 89 0 - 6.8-7.8 Violated in 20 structures by 0.93 A. Peak 149 from c13noar.peaks (7.32, 6.72, 130.65 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: 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; 4.64 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.92: HB3 PHE 60 + QE PHE 60 OK 92 92 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 152 from c13noar.peaks (2.92, 6.72, 130.65 ppm; 3.82 A increased from 3.59 A): 1 out of 3 assignments used, quality = 0.96: * HB2 CYS 53 + QE PHE 60 OK 96 99 100 96 2.0-3.8 1.8/153=47, 2235/158=39, 753/758=38, ~255=37...(10) HD2 ARG 58 - QE PHE 60 far 0 74 0 - 5.3-6.1 HB3 ASP 62 - QE PHE 60 far 0 98 0 - 8.0-8.4 Violated in 1 structures by 0.00 A. Peak 153 from c13noar.peaks (2.76, 6.72, 130.65 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.96: * HB3 CYS 53 + QE PHE 60 OK 89 93 100 96 2.0-3.5 1.8/152=70, 2239/158=38, 754/758=34, 2246=26...(9) HB2 ASN 65 + QE PHE 60 OK 58 64 100 91 3.0-4.2 2559/2.2=52, ~2558=46, ~107=44, 6.6/158=17...(6) 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 = 0.99: HB2 PHE 60 + QE PHE 60 OK 94 99 100 95 4.4-4.5 4.4=73, 1895/157=35, 2281/158=34, 3.9/319=22...(11) * HB2 HIS 69 + QE PHE 60 OK 83 99 100 83 2.0-3.2 188/2.2=55, 1.8/1942=25, 1898/158=23, 1946=21 HB3 TYR 59 - QE PHE 60 far 0 96 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 156 from c13noar.peaks (1.33, 6.72, 130.65 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.97: * HB3 ARG 58 + QE PHE 60 OK 97 99 100 98 2.6-3.6 1.8/277=64, 278/2.2=48, 111/2.2=39, 4.0/663=34...(10) HG3 ARG 58 - QE PHE 60 far 7 66 10 - 3.8-5.5 HG13 ILE 61 - QE PHE 60 far 0 97 0 - 6.7-7.4 HB3 LEU 50 - QE PHE 60 far 0 85 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 157 from c13noar.peaks (0.93, 6.72, 130.65 ppm; 4.31 A increased from 3.83 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 66 + QE PHE 60 OK 99 99 100 100 3.6-4.9 2.1/158=83, 114/2.2=68, ~113=57, ~1908=54...(13) QD1 ILE 61 - QE PHE 60 far 0 97 0 - 7.1-7.8 QD1 LEU 50 - QE PHE 60 far 0 99 0 - 9.1-9.7 Violated in 3 structures by 0.06 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 2.2-2.6 113/2.2=78, 1907=66, 2.1/157=57, 2235/152=38...(14) Violated in 0 structures by 0.00 A. Peak 160 from c13noar.peaks (0.28, 7.47, 130.30 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + HZ PHE 70 OK 100 100 100 100 2.0-2.9 2621=82, 141/2.2=71, 2.1/292=48, ~139=43...(9) Violated in 0 structures by 0.00 A. Peak 161 from c13noar.peaks (0.24, 7.47, 130.30 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 162 from c13noar.peaks (0.51, 7.28, 130.03 ppm; 4.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 163 from c13noar.peaks (6.42, 6.53, 129.62 ppm; 3.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 164 from c13noar.peaks (6.22, 6.53, 129.62 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.84: * HD2 HIS 69 + QD PHE 70 OK 84 87 100 97 2.2-3.4 173=75, 295/2.2=50, 1905/256=32, 296/3.7=31...(7) Violated in 0 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 - 5.4-6.7 H ARG 58 + QD PHE 70 far 0 63 0 - 8.3-8.8 Violated in 20 structures by 2.63 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 - 3.5-5.0 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; 4.21 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.96: * HE1 HIS 75 + QD PHE 70 OK 96 98 100 98 3.4-4.3 43=85, 42/2.2=79, 4.2/287=47 H LYS 77 - QD PHE 70 far 0 100 0 - 7.1-8.3 Violated in 1 structures by 0.00 A. Peak 170 from c13noar.peaks (3.79, 6.53, 129.62 ppm; 2.89 A): 2 out of 5 assignments used, quality = 0.95: HA LYS 67 + QD PHE 70 OK 78 99 98 81 2.0-3.1 2189/2.4=34, 1979=25, 1985/4.4=20, 3.0/575=18...(10) HA PHE 70 + QD PHE 70 OK 77 90 100 85 1.9-2.6 3.7=47, 3.0/243=27, 296/173=20, ~237=15...(10) HA THR 68 - QD PHE 70 far 0 76 0 - 5.9-6.8 HA SER 63 - QD PHE 70 far 0 81 0 - 5.9-6.6 HB3 SER 63 - QD PHE 70 far 0 100 0 - 6.5-7.9 Violated in 1 structures by 0.00 A. Peak 172 from c13noar.peaks (0.92, 6.53, 129.62 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.91: * HG LEU 66 + QD PHE 70 OK 91 98 93 100 4.0-5.3 139/2.2=89, 2.1/256=79, ~141=61, ~140=56...(10) QD2 LEU 82 - QD PHE 70 far 0 86 0 - 9.5-11.5 Violated in 1 structures by 0.04 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 2.2-3.4 164=84, 2.2/295=56, 3.7/296=39, 256/182=35...(7) 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 2.5-3.5 295=89, 2.2/173=79, 141/182=54, 136/180=41...(7) H HIS 69 + HD2 HIS 69 OK 23 85 28 98 4.7-5.0 482/4.0=57, 483/4.0=55, 495=45, 494/182=40...(10) 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 3 assignments used, quality = 0.80: HB3 HIS 69 + HD2 HIS 69 OK 71 73 100 97 2.7-3.0 4.0=89, 272/173=28, 4.0/495=27, 4.5/1524=22...(7) * HB2 CYS 53 + HD2 HIS 69 OK 30 100 33 94 3.0-4.7 1.8/180=71, 2241=39, 2235/182=38, 2248/295=28...(6) HD2 ARG 58 - HD2 HIS 69 far 0 89 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 180 from c13noar.peaks (2.77, 6.20, 128.10 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.92: * HB3 CYS 53 + HD2 HIS 69 OK 92 100 100 92 2.1-4.0 2245=61, 2239/182=45, 1.8/2241=42, 136/295=33 Violated in 1 structures by 0.00 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 3.8-4.0 4.0=100 HB2 PHE 60 - HD2 HIS 69 far 0 100 0 - 7.5-9.1 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 = 0.98: * QD1 LEU 66 + HD2 HIS 69 OK 98 100 100 98 2.6-3.6 1905=67, 2239/180=46, 141/295=45, 256/173=41...(9) Violated in 0 structures by 0.00 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 4 assignments used, quality = 0.96: * HB2 CYS 53 + HZ PHE 60 OK 87 98 90 99 3.5-5.1 152/2.2=84, 1.8/255=75, ~2246=53, ~153=38...(7) HB3 HIS 69 + HZ PHE 60 OK 66 69 100 96 2.7-3.8 1.8/188=74, 1942/2.2=46, ~1946=41, 5.3/48=34 HD2 ARG 58 - HZ PHE 60 far 0 84 0 - 6.8-7.7 HB2 TYR 59 - HZ PHE 60 far 0 69 0 - 8.2-8.9 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 2.0-3.0 1946/2.2=56, ~1942=49, 5.3/48=37, 1.8/187=36 HB2 PHE 60 - HZ PHE 60 far 0 94 0 - 5.8-5.8 HB3 TYR 59 - HZ PHE 60 far 0 88 0 - 8.2-8.8 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: HA3 GLY 47 + HD2 HIS 51 far 10 67 15 - 2.2-6.7 HA LEU 50 + HD2 HIS 51 far 0 40 0 - 5.1-6.0 Violated in 18 structures by 1.05 A. Peak 190 from c13noar.peaks (4.07, 6.95, 120.34 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.37: HA ASP 62 + HD2 HIS 51 OK 37 68 100 55 2.0-2.9 2144=34, 2.9/1334=31 HA2 GLY 47 - HD2 HIS 51 far 11 92 13 - 2.7-6.2 Violated in 0 structures by 0.00 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 2.7-3.9 4.0=80, 1.8/192=67, 430/283=37, 6.7/320=14 Violated in 2 structures by 0.02 A. Peak 192 from c13noar.peaks (2.68, 6.95, 120.34 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.82: HB3 HIS 51 + HD2 HIS 51 OK 82 83 100 100 2.7-3.9 4.0=97, 1.8/191=81, 4.0/283=42, 6.7/320=16 Violated in 0 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 = 0.91: * HB3 PHE 70 + HD2 HIS 75 OK 91 100 100 91 2.1-2.6 2.4/287=53, 1506/202=37, 2622=37, 3.0/2456=30...(6) Violated in 0 structures by 0.00 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 2.7-2.7 4.0=77, 1.8/214=64, 1506/201=43, 517/5.7=24...(10) HE3 LYS 67 - HD2 HIS 75 far 12 93 13 - 3.5-9.6 HE3 LYS 76 - HD2 HIS 75 far 0 100 0 - 5.7-6.5 HB3 HIS 69 - HD2 HIS 75 far 0 97 0 - 6.6-7.1 HG SER 63 - HD2 HIS 75 far 0 100 0 - 7.0-10.4 HE3 LYS 80 - HD2 HIS 75 far 0 80 0 - 7.4-12.3 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 3.6-3.8 4.0=100 HB3 LEU 66 - HD2 HIS 75 far 0 100 0 - 5.0-8.4 HB3 LYS 67 - HD2 HIS 75 far 0 65 0 - 6.0-7.1 HB2 ARG 78 - HD2 HIS 75 far 0 75 0 - 6.1-7.6 HG3 ARG 71 - HD2 HIS 75 far 0 75 0 - 7.0-8.2 HB3 ARG 71 - HD2 HIS 75 far 0 100 0 - 7.1-8.5 HB3 LEU 54 - HD2 HIS 75 far 0 97 0 - 8.0-10.2 Violated in 0 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 = 0.90: * HG2 LYS 76 + HD2 HIS 75 OK 90 96 100 94 2.7-3.8 2407=54, 1.8/2681=44, 170/1964=38, 612/615=29...(8) HG3 LYS 67 - HD2 HIS 75 poor 8 80 45 23 4.1-7.7 4.1/261=21, 7.7/265=1 HD2 LYS 80 - HD2 HIS 75 far 0 90 0 - 6.7-10.2 HG2 LYS 80 - HD2 HIS 75 far 0 68 0 - 6.9-11.8 HG3 LYS 80 - HD2 HIS 75 far 0 80 0 - 7.6-11.5 Violated in 1 structures by 0.00 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 2.2-3.4 1.8/220=72, 85/2.2=63, ~86=46, 2079=43...(7) HA ILE 61 - QE TYR 59 far 0 89 0 - 8.5-9.3 Violated in 0 structures by 0.00 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 2.2-3.2 1.8/219=77, 86/2.2=69, 2080=53, ~85=45...(7) Violated in 0 structures by 0.00 A. Peak 221 from c13noar.peaks (2.99, 6.70, 118.28 ppm; 3.82 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.98: * HD3 ARG 52 + QE TYR 59 OK 93 98 100 95 1.9-3.8 1879=53, 1.8/2125=53, 3.6/224=50, 3.6/223=47 HD2 ARG 52 + QE TYR 59 OK 64 68 100 94 2.3-4.2 1.8/1879=55, 3.6/224=50, 3.6/223=47, 2125=44 Violated in 0 structures by 0.00 A. Peak 222 from c13noar.peaks (2.95, 6.70, 118.28 ppm; 4.41 A increased from 3.71 A): 2 out of 4 assignments used, quality = 1.00: HB2 TYR 59 + QE TYR 59 OK 98 99 100 99 4.4-4.4 4.4=98, 2291/6.4=28, 1767/1872=23, 1207/224=18 * HD2 ARG 52 + QE TYR 59 OK 84 85 100 99 2.3-4.2 2125=70, 1.8/1879=69, 3.6/224=65, 3.6/223=61 HD2 ARG 58 - QE TYR 59 far 13 100 13 - 4.9-5.5 HB2 CYS 53 - QE TYR 59 far 0 81 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 223 from c13noar.peaks (1.58, 6.70, 118.28 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.60: * HB2 ARG 52 + QE TYR 59 OK 60 60 100 100 2.6-3.3 1.8/224=82, 90/2.2=77, ~91=52, 1872=43...(11) HG LEU 50 - QE TYR 59 far 0 100 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 224 from c13noar.peaks (1.42, 6.70, 118.28 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.90: * HB3 ARG 52 + QE TYR 59 OK 90 90 100 99 3.2-3.7 1.8/223=68, 91/2.2=63, ~90=47, 1870=44...(9) QB ALA 57 - QE TYR 59 far 11 76 15 - 4.2-5.3 QB ALA 55 - QE TYR 59 far 0 99 0 - 9.0-9.9 QB ALA 39 - QE TYR 59 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 228 from c13noar.peaks (0.60, 6.70, 118.28 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.69: QD1 LEU 45 + QE TYR 59 OK 69 76 100 91 2.5-3.4 93/2.2=56, 2.1/2003=40, 2670=33, ~2008=26...(6) QD1 LEU 79 - QE TYR 59 far 0 83 0 - 9.4-12.0 Reference assignment not found: QD2 LEU 45 - QE TYR 59 Violated in 0 structures by 0.00 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 - 9.0-20.8 HD22 ASN 65 - QE TYR 87 far 0 68 0 - 9.3-29.3 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; 4.68 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.28: HB3 SER 88 + QE TYR 87 OK 28 85 100 33 3.2-4.8 953/6.5=32 HA THR 64 - QE TYR 87 far 2 99 3 - 5.1-23.8 HA LEU 79 - QE TYR 87 far 0 98 0 - 9.1-16.1 Violated in 1 structures by 0.01 A. Peak 234 from c13noar.peaks (3.67, 6.79, 118.33 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 235 from c13noar.peaks (3.04, 6.79, 118.33 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 87 + QE TYR 87 OK 100 100 100 100 4.4-4.5 4.5=100 HE3 LYS 73 - QE TYR 87 far 0 76 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 236 from c13noar.peaks (2.37, 6.79, 118.33 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 81 + QE TYR 87 far 3 60 5 - 3.5-15.4 HG3 GLN 89 + QE TYR 87 far 0 63 0 - 5.6-11.4 HG2 GLN 89 + QE TYR 87 far 0 63 0 - 6.5-11.8 Violated in 19 structures by 3.18 A. Peak 237 from c13noar.peaks (2.02, 6.79, 118.33 ppm; 4.26 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.68: HB2 GLU 85 + QE TYR 87 OK 68 100 100 68 2.8-4.2 80/2.2=56, 6.3/239=26 HB3 GLU 90 - QE TYR 87 far 2 100 3 - 2.6-10.8 ! HB3 GLU 91 - QE TYR 87 far 0 99 0 - 6.1-14.9 HG3 ARG 78 - QE TYR 87 far 0 99 0 - 9.0-19.0 Violated in 0 structures by 0.00 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: HG2 LYS 80 + QE TYR 87 far 0 85 0 - 5.3-14.2 HG3 LYS 67 + QE TYR 87 far 0 73 0 - 5.5-21.1 QB ALA 96 + QE TYR 87 far 0 73 0 - 6.1-19.8 HG3 LYS 80 + QE TYR 87 far 0 73 0 - 6.2-14.1 HD2 LYS 80 + QE TYR 87 far 0 60 0 - 6.7-14.4 * QB ALA 92 + QE TYR 87 far 0 97 0 - 7.0-14.5 HG2 LYS 77 + QE TYR 87 far 0 73 0 - 7.0-16.4 HB2 LEU 79 + QE TYR 87 far 0 100 0 - 9.0-17.8 HG2 ARG 78 + QE TYR 87 far 0 92 0 - 9.6-19.3 Violated in 20 structures by 3.48 A. Peak 239 from c13noar.peaks (0.97, 6.79, 118.33 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 84 - QE TYR 87 poor 9 83 38 30 2.9-7.9 6.3/237=30 Violated in 14 structures by 1.28 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 1 assignment used, quality = 0.89: * HB3 CYS 53 + HZ PHE 60 OK 89 91 100 98 2.7-4.1 2246/2.2=73, ~152=63, ~2242=54, 1.8/187=46 Violated in 0 structures by 0.00 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 2.2-3.3 141/2.2=84, 2.1/172=69, 160/3.8=62, 1905/164=57...(15) Violated in 0 structures by 0.00 A. Peak 258 from c13noar.peaks (3.05, 6.20, 128.10 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: 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; 4.66 A increased from 3.93 A): 2 out of 5 assignments used, quality = 0.96: * HG3 LYS 76 + HD2 HIS 75 OK 89 90 100 99 2.1-5.0 1.8/217=81, 2681=53, 4.1/1964=47, 4.8/615=30...(8) HD3 LYS 76 + HD2 HIS 75 OK 64 70 95 95 3.4-5.2 3.0/217=67, 3.0/2681=50, 5.0/1964=40, 6.1/615=22...(7) HG3 LYS 73 - HD2 HIS 75 far 0 100 0 - 7.3-8.2 HG2 ARG 71 - HD2 HIS 75 far 0 68 0 - 7.6-9.2 HB2 LEU 54 - HD2 HIS 75 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 261 from c13noar.peaks (3.79, 7.12, 120.18 ppm; 4.21 A increased from 3.75 A): 2 out of 5 assignments used, quality = 0.94: * HA PHE 70 + HD2 HIS 75 OK 82 94 90 97 4.7-4.9 3.0/201=74, 3.7/287=57, 2456=53, 2619/202=35 HA LYS 67 + HD2 HIS 75 OK 66 100 100 66 3.2-4.4 2189/201=46, 170/287=32, 4.1/217=4, 6.3/265=2 HA THR 68 - HD2 HIS 75 far 0 82 0 - 6.7-8.2 HB3 SER 63 - HD2 HIS 75 far 0 99 0 - 7.8-9.3 HA SER 63 - HD2 HIS 75 far 0 86 0 - 7.9-8.7 Violated in 0 structures by 0.00 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 = 0.27: HA ASP 62 + HD2 HIS 51 OK 27 47 100 57 2.0-2.9 2144=35, 2.9/1334=34 HA2 GLY 47 - HD2 HIS 51 poor 16 72 23 - 2.7-6.2 Violated in 0 structures by 0.00 A. Peak 265 from c13noar.peaks (0.73, 7.12, 120.18 ppm; 4.38 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.87: * QD2 LEU 79 + HD2 HIS 75 OK 87 96 100 90 3.0-4.4 2.1/266=71, 45/4.2=46, 2188/1964=39 QD2 LEU 66 - HD2 HIS 75 lone 7 60 83 15 3.9-7.3 6.3/261=13, 7.7/217=2 Violated in 1 structures by 0.00 A. Peak 266 from c13noar.peaks (0.65, 7.12, 120.18 ppm; 4.49 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.60: * QD1 LEU 79 + HD2 HIS 75 OK 60 68 100 89 4.2-4.4 2.1/265=71, 2624=46, 2202/4.2=23, 2203/6.4=7 Violated in 1 structures by 0.00 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 4 assignments used, quality = 0.76: * HB3 PHE 70 + QD PHE 70 OK 76 76 100 100 2.3-2.3 2.4=100 HB3 PHE 60 - QD PHE 70 far 0 100 0 - 8.0-8.7 HE3 LYS 73 - QD PHE 70 far 0 76 0 - 9.1-12.4 HB2 TYR 101 - QD PHE 70 far 0 73 0 - 9.1-50.0 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 8 assignments used, quality = 0.00: HG2 LYS 80 + QD TYR 87 far 0 87 0 - 5.0-13.8 QB ALA 96 + QD TYR 87 far 0 76 0 - 5.5-18.4 HG3 LYS 80 + QD TYR 87 far 0 76 0 - 5.6-13.0 HD2 LYS 80 + QD TYR 87 far 0 63 0 - 6.5-14.1 HG3 LYS 67 + QD TYR 87 far 0 76 0 - 7.4-21.3 HG2 LYS 77 + QD TYR 87 far 0 71 0 - 7.9-16.3 * QB ALA 92 + QD TYR 87 far 0 97 0 - 8.0-13.1 HB2 LEU 79 + QD TYR 87 far 0 100 0 - 9.6-17.0 Violated in 20 structures by 3.12 A. Peak 272 from c13noar.peaks (2.93, 6.53, 129.62 ppm; 4.53 A increased from 4.26 A): 1 out of 3 assignments used, quality = 0.60: HB3 HIS 69 + QD PHE 70 OK 60 63 100 96 2.2-4.5 4.0/164=64, 4.5/243=48, 1495/4.3=32, 6.1/1512=28...(8) ! HB2 CYS 53 - QD PHE 70 poor 20 100 20 99 4.7-6.5 2248/2.2=58, ~136=58, 2241/164=50, 2235/256=48...(7) HB3 ASP 74 - QD PHE 70 far 0 60 0 - 8.0-10.0 Violated in 0 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 2 assignments used, quality = 0.00: HG13 ILE 61 + QE PHE 60 far 0 64 0 - 6.7-7.4 HB3 LEU 50 + QE PHE 60 far 0 87 0 - 9.5-11.3 Violated in 20 structures by 2.95 A. Peak 277 from c13noar.peaks (0.97, 6.72, 130.65 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ARG 58 + QE PHE 60 OK 95 95 100 100 3.4-4.3 1.8/156=88, 1530/2.2=51, ~278=46, 2475=46...(13) QD1 LEU 54 - QE PHE 60 far 0 98 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 278 from c13noar.peaks (1.33, 5.88, 128.39 ppm; 5.00 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ARG 58 + HZ PHE 60 OK 97 98 100 100 3.9-4.8 156/2.2=91, 2476=69, ~277=64, ~2475=57...(7) HG13 ILE 61 - HZ PHE 60 far 0 98 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 279 from c13noar.peaks (0.93, 7.30, 131.81 ppm; 4.81 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 50 + QE PHE 41 OK 99 100 100 99 3.2-4.7 125/2.2=91, ~2507=54, 2107/4.4=48, ~321=44...(6) QD1 ILE 61 - QE PHE 41 far 0 100 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 280 from c13noar.peaks (7.16, 7.30, 131.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 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 = 0.99: QD2 LEU 45 + QE TYR 59 OK 99 100 100 99 2.1-2.6 2003=56, 2.1/2670=49, 2000/219=45, 1998/220=41...(10) QD1 LEU 79 - QE TYR 59 far 0 83 0 - 9.4-12.0 Violated in 0 structures by 0.00 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 2.5-3.7 433=94, 430/191=60, 4.0/192=55, 4.4/320=34...(10) H ILE 61 - HD2 HIS 51 far 0 100 0 - 5.1-6.2 H ASN 65 - HD2 HIS 51 far 0 80 0 - 6.3-7.2 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 1 assignment used, quality = 0.00: * HA3 GLY 47 + HD2 HIS 51 far 15 100 15 - 2.2-6.7 Violated in 18 structures by 1.93 A. Peak 285 from c13noar.peaks (4.11, 6.95, 120.34 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.64: HA ASP 62 + HD2 HIS 51 OK 64 94 100 68 2.0-2.9 2144=53, 2.9/1334=31, 2637/8.6=1 ! HA2 GLY 47 - HD2 HIS 51 far 9 73 13 - 2.7-6.2 HB THR 64 - HD2 HIS 51 far 0 71 0 - 7.3-8.5 Violated in 0 structures by 0.00 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 2.7-3.0 4.0=87, 482/495=27, 4.5/1524=22, 6.1/296=21...(7) HB2 HIS 75 - HD2 HIS 69 far 0 100 0 - 7.1-8.2 HE3 LYS 67 - HD2 HIS 69 far 0 92 0 - 7.5-11.7 HD2 ARG 52 - HD2 HIS 69 far 0 100 0 - 8.5-11.4 HD2 ARG 58 - HD2 HIS 69 far 0 90 0 - 9.2-11.0 HG SER 63 - HD2 HIS 69 far 0 100 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 287 from c13noar.peaks (6.51, 7.12, 120.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.84: QD PHE 70 + HD2 HIS 75 OK 84 93 100 91 2.5-3.3 2.4/201=74, 169/4.2=37, 3.7/2456=35, 170/261=11 Violated in 0 structures by 0.00 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 - 9.9-11.1 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; 4.85 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.96: * HG LEU 66 + HZ PHE 70 OK 96 96 100 100 4.0-4.7 2.1/160=93, 139/2.2=89, ~141=65, 1901=63...(7) QD2 LEU 82 - HZ PHE 70 far 0 90 0 - 9.9-13.9 Violated in 0 structures by 0.00 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 = 0.98: * HD2 HIS 69 + QE PHE 70 OK 98 98 100 100 2.5-3.5 164/2.2=81, 176=80, 182/141=56, 180/136=43...(7) Violated in 0 structures by 0.00 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 2.9-3.7 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 - 6.0-6.7 HA THR 68 - HD2 HIS 69 far 0 73 0 - 7.5-7.9 HA SER 63 - HD2 HIS 69 far 0 78 0 - 8.7-9.9 Violated in 0 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 - 9.2-10.8 Violated in 20 structures by 6.22 A. Peak 298 from c13noar.peaks (7.86, 6.20, 128.10 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: H SER 72 + HD2 HIS 69 far 0 65 0 - 6.1-7.7 Violated in 20 structures by 3.00 A. Peak 300 from c13noar.peaks (5.04, 7.08, 132.29 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.84: * HA ARG 52 + QD PHE 60 OK 84 100 100 84 2.0-4.0 751/763=60, 317/315=50, 3.0/1873=12, 3.0/1871=12 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 2 assignments used, quality = 0.00: QD1 LEU 50 + QE TYR 59 far 0 98 0 - 5.5-7.4 HG LEU 66 + QE TYR 59 far 0 97 0 - 7.7-8.6 Violated in 20 structures by 1.81 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 = 0.74: HB3 LEU 50 + HD2 HIS 51 OK 74 78 100 94 2.5-5.5 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 - 8.5-10.1 HG LEU 45 - HD2 HIS 51 far 0 87 0 - 9.1-11.5 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 3.4-4.4 2.1/125=99, 2507=98, 2384/2.4=93, ~279=66...(9) Violated in 0 structures by 0.00 A. Peak 322 from c13noar.peaks (2.96, 8.35, 140.00 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: HB3 HIS 69 + HE1 HIS 69 OK 97 97 100 100 5.2-5.3 5.3=100 HD2 ARG 58 - HE1 HIS 69 far 0 89 0 - 8.3-9.8 HD2 ARG 52 - HE1 HIS 69 far 0 100 0 - 9.5-13.6 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 3 assignments used, quality = 0.97: HB2 CYS 53 + HE1 HIS 69 OK 91 100 100 91 3.0-5.8 2241/4.2=65, 2016/2010=60, 187/48=36, 1101/1528=2 HB3 HIS 69 + HE1 HIS 69 OK 68 68 100 100 5.2-5.3 5.3=100 HD2 ARG 58 - HE1 HIS 69 far 0 85 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.563 Average number of used assignments : 0.779 Average rank of reference assignment: 1.060 Peaks with increased upper limit : 321 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 4.05 A Atom Residue Shift Peaks Used Expect HG3 PRO 37 1.914 3 1 9 HG2 PRO 43 1.944 4 3 12 HB2 LYS 73 1.948 10 3 10 HB3 ARG 78 1.959 2 0 11 HG3 GLU 93 2.755 1 0 5 HG2 ARG 94 1.336 9 2 7 HE ARG 94 6.858 6 0 5 QB ALA 95 1.048 1 0 4 HB3 SER 100 4.431 12 1 4 H ASP 236 8.455 0 0 5 HA ASP 236 4.884 0 0 6 HB2 ASP 236 2.815 0 0 7 HB3 ASP 236 2.601 0 0 7 HA PRO 237 4.428 0 0 14 HB2 PRO 237 2.317 0 0 13 HB3 PRO 237 1.983 0 0 13 HG2 PRO 237 2.026 0 0 9 HG3 PRO 237 1.914 0 0 9 HD2 PRO 237 3.862 0 0 11 HD3 PRO 237 3.862 0 0 11 H ASN 238 8.506 0 0 14 HA ASN 238 4.731 0 0 8 HB2 ASN 238 2.889 0 0 5 HB3 ASN 238 2.777 0 0 5 HD21 ASN 238 7.805 0 0 9 HD22 ASN 238 6.962 0 0 9 H ALA 239 7.862 0 0 9 HA ALA 239 4.304 0 0 3 QB ALA 239 1.423 0 0 11 H GLU 240 8.201 0 0 9 HA GLU 240 4.293 0 0 6 HB2 GLU 240 1.896 0 0 6 HB3 GLU 240 1.994 0 0 6 HG3 GLU 240 2.181 0 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 0 0 16 QE PHE 241 7.297 0 0 12 HZ PHE 241 7.294 0 0 10 H ASP 242 8.117 0 0 11 HA ASP 242 4.881 0 0 7 HB2 ASP 242 2.609 0 0 12 HB3 ASP 242 2.387 0 0 12 HA PRO 243 4.267 0 0 13 HB2 PRO 243 2.347 0 0 9 HB3 PRO 243 2.027 0 0 9 HG2 PRO 243 1.944 0 0 14 HG3 PRO 243 2.023 0 0 14 HD2 PRO 243 3.844 0 0 15 HD3 PRO 243 3.676 0 0 15 H ASP 244 8.306 0 0 12 HA ASP 244 4.629 0 0 4 HB2 ASP 244 2.736 0 0 7 HB3 ASP 244 2.554 0 0 7 H LEU 245 7.508 0 0 13 HA LEU 245 4.548 0 0 8 HB2 LEU 245 0.874 0 0 20 HB3 LEU 245 1.246 0 0 20 HG LEU 245 1.311 0 0 12 QD1 LEU 245 0.582 0 0 20 QD2 LEU 245 0.640 0 0 20 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 13 HD2 PRO 246 3.779 0 0 14 HD3 PRO 246 3.199 0 0 14 H GLY 247 9.307 0 0 4 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 14 HA3 GLY 248 3.829 0 0 14 H GLY 249 7.907 0 0 15 HA2 GLY 249 3.964 0 0 14 HA3 GLY 249 3.649 0 0 14 H LEU 250 7.288 0 0 12 HA LEU 250 4.155 0 0 7 HB2 LEU 250 1.222 0 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 0 0 14 H HIS 251 8.792 0 0 13 HA HIS 251 4.888 0 0 7 HB2 HIS 251 3.288 0 0 16 HB3 HIS 251 2.699 0 0 16 HD2 HIS 251 6.943 0 0 9 HE1 HIS 251 8.063 0 0 3 H ARG 252 8.680 0 0 12 HA ARG 252 5.044 0 0 16 HB2 ARG 252 1.606 0 0 16 HB3 ARG 252 1.437 0 0 16 HG2 ARG 252 1.265 0 0 10 HG3 ARG 252 1.141 0 0 10 HD2 ARG 252 2.967 0 0 10 HD3 ARG 252 3.002 0 0 10 H CYS 253 8.712 0 0 16 HA CYS 253 4.986 0 0 8 HB2 CYS 253 2.927 0 0 17 HB3 CYS 253 2.773 0 0 17 H LEU 254 9.306 0 0 13 HA LEU 254 4.134 0 0 11 HB2 LEU 254 1.669 0 0 8 HB3 LEU 254 1.857 0 0 8 HG LEU 254 1.742 0 0 6 QD1 LEU 254 0.979 0 0 11 QD2 LEU 254 0.882 0 0 11 H ALA 255 8.374 0 0 9 HA ALA 255 4.137 0 0 5 QB ALA 255 1.429 0 0 5 H CYS 256 8.942 0 0 12 HA CYS 256 4.201 0 0 6 HB2 CYS 256 2.638 0 0 12 HB3 CYS 256 3.245 0 0 12 H ALA 257 7.962 0 0 9 HA ALA 257 3.898 0 0 6 QB ALA 257 1.398 0 0 5 H ARG 258 7.259 0 0 14 HA ARG 258 4.521 0 0 9 HB2 ARG 258 0.961 0 0 14 HB3 ARG 258 1.331 0 0 14 HG2 ARG 258 1.523 0 0 10 HG3 ARG 258 1.359 0 0 10 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 10 HB2 TYR 259 2.955 0 0 16 HB3 TYR 259 2.567 0 0 16 QD TYR 259 7.031 0 0 23 QE TYR 259 6.695 0 0 9 H PHE 260 8.516 0 0 14 HA PHE 260 4.718 0 0 7 HB2 PHE 260 2.562 0 0 16 HB3 PHE 260 3.092 0 0 16 QD PHE 260 7.075 0 0 20 QE PHE 260 6.730 0 0 15 HZ PHE 260 5.889 0 0 9 H ILE 261 8.798 0 0 15 HA ILE 261 3.965 0 0 9 HB ILE 261 1.992 0 0 8 QG2 ILE 261 1.031 0 0 12 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 17 HA ASP 262 4.095 0 0 9 HB3 ASP 262 2.931 0 0 11 H SER 263 8.331 0 0 11 HA SER 263 3.806 0 0 15 HB2 SER 263 3.914 0 0 6 HB3 SER 263 3.783 0 0 6 HG SER 263 2.968 0 0 6 H THR 264 7.904 0 0 11 HA THR 264 3.855 0 0 8 HB THR 264 4.133 0 0 7 QG2 THR 264 1.178 0 0 5 H ASN 265 8.775 0 0 12 HA ASN 265 4.348 0 0 8 HB2 ASN 265 2.733 0 0 14 HB3 ASN 265 2.878 0 0 14 HD21 ASN 265 8.691 0 0 11 HD22 ASN 265 7.143 0 0 11 H LEU 266 7.242 0 0 16 HA LEU 266 2.860 0 0 15 HB2 LEU 266 1.023 0 0 13 HB3 LEU 266 1.865 0 0 13 HG LEU 266 0.933 0 0 14 QD1 LEU 266 0.275 0 0 31 QD2 LEU 266 0.757 0 0 31 H LYS 267 7.986 0 0 13 HA LYS 267 3.792 0 0 13 HB3 LYS 267 1.894 0 0 8 HG2 LYS 267 1.632 0 0 11 HG3 LYS 267 1.472 0 0 11 HD3 LYS 267 1.697 0 0 5 HE3 LYS 267 2.979 0 0 4 H THR 268 8.124 0 0 9 HA THR 268 3.808 0 0 8 HB THR 268 4.133 0 0 5 QG2 THR 268 1.218 0 0 8 H HIS 269 7.585 0 0 13 HA HIS 269 4.247 0 0 5 HB2 HIS 269 2.558 0 0 10 HB3 HIS 269 2.955 0 0 10 HD2 HIS 269 6.198 0 0 10 HE1 HIS 269 8.349 0 0 2 H PHE 270 7.909 0 0 12 HA PHE 270 3.801 0 0 5 HB3 PHE 270 3.112 0 0 11 QD PHE 270 6.525 0 0 11 QE PHE 270 7.566 0 0 13 HZ PHE 270 7.467 0 0 8 H ARG 271 7.197 0 0 11 HA ARG 271 4.423 0 0 8 HB2 ARG 271 2.090 0 0 7 HB3 ARG 271 1.863 0 0 7 HG2 ARG 271 1.690 0 0 8 HG3 ARG 271 1.844 0 0 8 HD3 ARG 271 3.238 0 0 6 H SER 272 7.828 0 0 11 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 8 HA LYS 273 4.027 0 0 14 HB2 LYS 273 1.948 0 0 9 HB3 LYS 273 1.910 0 0 9 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 13 HA ASP 274 4.393 0 0 8 HB2 ASP 274 2.762 0 0 4 HB3 ASP 274 2.898 0 0 4 H HIS 275 7.522 0 0 12 HA HIS 275 4.111 0 0 6 HB2 HIS 275 2.968 0 0 11 HB3 HIS 275 1.888 0 0 11 HD2 HIS 275 7.112 0 0 8 HE1 HIS 275 8.291 0 0 4 H LYS 276 7.639 0 0 14 HA LYS 276 3.727 0 0 11 HB3 LYS 276 1.899 0 0 12 HG2 LYS 276 1.504 0 0 14 HG3 LYS 276 1.680 0 0 14 HD2 LYS 276 1.627 0 0 7 HD3 LYS 276 1.689 0 0 7 HE3 LYS 276 2.967 0 0 10 H LYS 277 8.298 0 0 13 HA LYS 277 4.028 0 0 9 HB3 LYS 277 1.907 0 0 11 HG2 LYS 277 1.424 0 0 10 HG3 LYS 277 1.570 0 0 10 HD3 LYS 277 1.717 0 0 4 H ARG 278 7.534 0 0 16 HA ARG 278 4.125 0 0 12 HB2 ARG 278 1.890 0 0 11 HB3 ARG 278 1.959 0 0 11 HG2 ARG 278 1.433 0 0 12 HG3 ARG 278 2.029 0 0 12 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 10 HB2 LEU 279 1.447 0 0 8 HB3 LEU 279 1.602 0 0 8 HG LEU 279 1.355 0 0 12 QD1 LEU 279 0.625 0 0 17 QD2 LEU 279 0.739 0 0 17 H LYS 280 7.600 0 0 16 HA LYS 280 4.129 0 0 10 HB2 LYS 280 1.914 0 0 9 HB3 LYS 280 1.914 0 0 9 HG2 LYS 280 1.467 0 0 7 HG3 LYS 280 1.472 0 0 7 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 13 HA GLN 281 4.147 0 0 8 HB3 GLN 281 2.241 0 0 8 HG2 GLN 281 2.400 0 0 7 HG3 GLN 281 2.563 0 0 7 HE21 GLN 281 7.540 0 0 5 HE22 GLN 281 6.858 0 0 5 H LEU 282 7.879 0 0 11 HA LEU 282 4.289 0 0 7 HB2 LEU 282 1.594 0 0 6 HB3 LEU 282 1.789 0 0 6 HG LEU 282 1.752 0 0 8 QD2 LEU 282 0.902 0 0 10 H SER 283 7.850 0 0 11 HA SER 283 4.403 0 0 3 HB3 SER 283 3.985 0 0 5 H VAL 284 7.751 0 0 9 HA VAL 284 4.240 0 0 4 HB VAL 284 2.171 0 0 4 QG2 VAL 284 0.952 0 0 4 H GLU 285 8.223 0 0 7 HA GLU 285 4.596 0 0 4 HB2 GLU 285 2.024 0 0 6 HB3 GLU 285 1.902 0 0 6 HG3 GLU 285 2.318 0 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 9 QE TYR 287 6.787 0 0 4 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 7 HA GLN 289 4.233 0 0 7 HB3 GLN 289 2.099 0 0 7 HG2 GLN 289 2.399 0 0 9 HG3 GLN 289 2.399 0 0 9 HE21 GLN 289 7.672 0 0 4 HE22 GLN 289 6.844 0 0 4 H GLU 290 8.472 0 0 7 HA GLU 290 4.386 0 0 3 HB3 GLU 290 2.022 0 0 4 H GLU 291 8.187 0 0 9 HA GLU 291 4.142 0 0 4 HB3 GLU 291 2.031 0 0 5 HG2 GLU 291 2.556 0 0 2 H ALA 292 8.189 0 0 6 HA ALA 292 4.202 0 0 3 QB ALA 292 1.459 0 0 5 H GLU 293 8.224 0 0 10 HA GLU 293 4.169 0 0 5 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 7 HB3 ARG 294 1.866 0 0 8 HG2 ARG 294 1.336 0 0 7 HG3 ARG 294 1.716 0 0 7 HD2 ARG 294 2.967 0 0 6 HD3 ARG 294 3.198 0 0 6 HE ARG 294 6.858 0 0 5 H ALA 295 8.140 0 0 6 HA ALA 295 4.230 0 0 3 QB ALA 295 1.048 0 0 4 H ALA 296 8.021 0 0 6 HA ALA 296 4.307 0 0 3 QB ALA 296 1.472 0 0 4 H GLY 297 8.163 0 0 5 HA3 GLY 297 4.007 0 0 2 H MET 298 8.123 0 0 5 HA MET 298 4.550 0 0 4 HB3 MET 298 2.166 0 0 4 HG3 MET 298 2.653 0 0 4 H GLY 299 8.451 0 0 6 HA2 GLY 299 3.564 0 0 3 HA3 GLY 299 3.816 0 0 3 H SER 300 8.142 0 0 6 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 0 0 7 HA TYR 301 4.555 0 0 4 HB2 TYR 301 3.065 0 0 4 HB3 TYR 301 2.892 0 0 4 H VAL 302 7.822 0 0 8 HA VAL 302 4.285 0 0 4 HB VAL 302 1.889 0 0 4 QG1 VAL 302 0.884 0 0 4 QG2 VAL 302 0.876 0 0 4 Peaks: selected : 3154 with assignment : 2061 without assignment : 1093 with diagonal assignment : 302 Cross peaks: with off-diagonal assignment : 1759 with unique assignment : 1494 with short-range assignment |i-j|<=1: 1388 with medium-range assignment 1<|i-j|<5 : 209 with long-range assignment |i-j|>=5: 162 Comparison with reference assignment: Cross peaks with reference assignment : 1635 with identical reference assignment : 1275 with compatible reference assignment : 1485 with incompatible reference assignment : 41 with additional reference assignment : 122 with additional assignment : 233