- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.3 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 4.19, residual support = 19.7: O HA1 GLY 25 - HN GLY 25 2.94 +/- 0.02 99.998% * 98.6357% (0.91 4.19 19.69) = 100.000% kept HA THR 106 - HN GLY 25 33.71 +/- 8.30 0.001% * 0.3488% (0.67 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 33.70 +/- 8.69 0.001% * 0.2154% (0.41 0.02 0.02) = 0.000% HB2 SER 45 - HN GLY 25 23.61 +/- 0.39 0.000% * 0.3671% (0.71 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 24.07 +/- 0.57 0.000% * 0.0841% (0.16 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 70.46 +/-13.08 0.000% * 0.3488% (0.67 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.869, support = 3.55, residual support = 20.1: O HA2 GLY 25 - HN GLY 25 2.37 +/- 0.05 88.001% * 66.3418% (0.91 3.45 19.69) = 93.550% kept O HA ALA 24 - HN GLY 25 3.32 +/- 0.08 11.999% * 33.5492% (0.32 5.02 25.55) = 6.450% kept HD3 PRO 17 - HN GLY 25 24.86 +/- 0.70 0.000% * 0.1090% (0.26 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.286, support = 5.85, residual support = 11.0: HG3 PRO 23 - HN GLY 25 3.67 +/- 0.13 99.314% * 96.4999% (0.29 5.85 10.99) = 99.993% kept HB2 LEU 71 - HN GLY 25 8.60 +/- 0.19 0.607% * 1.0470% (0.91 0.02 0.02) = 0.007% HB2 LYS+ 33 - HN GLY 25 13.11 +/- 0.29 0.049% * 0.1648% (0.14 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLY 25 17.61 +/- 0.25 0.008% * 0.8163% (0.71 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 25 18.62 +/- 0.80 0.006% * 0.6479% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 25 18.01 +/- 0.71 0.007% * 0.3297% (0.29 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 25 18.14 +/- 0.94 0.007% * 0.1648% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 25 22.70 +/- 0.37 0.002% * 0.3297% (0.29 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.57, residual support = 40.4: HN MET 26 - HN GLY 25 2.07 +/- 0.13 99.993% * 99.6214% (0.89 7.57 40.35) = 100.000% kept HN LYS+ 66 - HN GLY 25 10.31 +/- 0.22 0.007% * 0.0369% (0.13 0.02 0.02) = 0.000% HE21 GLN 49 - HN GLY 25 21.29 +/- 0.41 0.000% * 0.1544% (0.52 0.02 0.02) = 0.000% HZ2 TRP 117 - HN GLY 25 64.29 +/-13.58 0.000% * 0.1873% (0.64 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 6 (0.63, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.741, support = 5.28, residual support = 25.5: QB ALA 24 - HN GLY 25 3.34 +/- 0.13 95.480% * 99.0919% (0.74 5.28 25.55) = 99.979% kept QG1 VAL 4 - HN GLY 25 5.67 +/- 0.22 4.278% * 0.4645% (0.92 0.02 0.71) = 0.021% QD1 LEU 31 - HN GLY 25 9.43 +/- 0.52 0.207% * 0.1446% (0.29 0.02 0.02) = 0.000% QD1 ILE 48 - HN GLY 25 12.98 +/- 0.45 0.030% * 0.2101% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 17.91 +/- 0.20 0.004% * 0.0889% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLY 25 18.92 +/- 0.58 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 14.14 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.878, support = 4.31, residual support = 34.1: HB2 SER 67 - HN GLY 25 4.63 +/- 0.26 47.767% * 71.9860% (0.92 5.07 46.55) = 72.738% kept HA VAL 4 - HN GLY 25 4.64 +/- 0.28 47.418% * 27.1686% (0.77 2.27 0.71) = 27.252% kept HA LYS+ 69 - HN GLY 25 7.09 +/- 0.17 3.706% * 0.0885% (0.29 0.02 5.76) = 0.007% HA LYS+ 66 - HN GLY 25 9.57 +/- 0.12 0.608% * 0.1076% (0.35 0.02 0.02) = 0.001% HA ALA 65 - HN GLY 25 12.08 +/- 0.22 0.152% * 0.2394% (0.77 0.02 0.02) = 0.001% HA ASN 29 - HN GLY 25 13.14 +/- 0.20 0.091% * 0.1285% (0.41 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 25 11.13 +/- 0.21 0.250% * 0.0442% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLY 25 19.45 +/- 0.33 0.009% * 0.1395% (0.45 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 25 42.41 +/-10.46 0.000% * 0.0978% (0.32 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 3.6, residual support = 11.0: HA PRO 23 - HN GLY 25 3.53 +/- 0.04 99.941% * 96.5979% (0.83 3.60 10.99) = 100.000% kept HA LYS+ 20 - HN GLY 25 13.42 +/- 0.13 0.033% * 0.5982% (0.93 0.02 0.02) = 0.000% HA TYR 100 - HN GLY 25 22.57 +/- 4.87 0.008% * 0.4109% (0.64 0.02 0.02) = 0.000% HB THR 10 - HN GLY 25 19.13 +/- 0.17 0.004% * 0.2459% (0.38 0.02 0.02) = 0.000% HA SER 45 - HN GLY 25 22.28 +/- 0.39 0.002% * 0.5969% (0.92 0.02 0.02) = 0.000% HA MET 96 - HN GLY 25 18.24 +/- 1.38 0.006% * 0.1048% (0.16 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 25 24.70 +/- 1.53 0.001% * 0.5929% (0.92 0.02 0.02) = 0.000% HB THR 11 - HN GLY 25 21.41 +/- 0.40 0.002% * 0.2245% (0.35 0.02 0.02) = 0.000% HA THR 41 - HN GLY 25 24.57 +/- 0.38 0.001% * 0.4790% (0.74 0.02 0.02) = 0.000% HA ASP- 93 - HN GLY 25 20.37 +/- 0.49 0.003% * 0.1492% (0.23 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 10 (2.20, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.581, support = 4.77, residual support = 25.5: HB2 MET 26 - HN GLY 25 4.28 +/- 0.33 30.102% * 18.9064% (0.60 4.19 40.35) = 27.950% kept HG LEU 68 - HN GLY 25 5.07 +/- 1.15 23.347% * 22.8473% (0.60 5.07 24.36) = 26.196% kept HB2 LEU 68 - HN GLY 25 4.86 +/- 1.05 23.146% * 21.7047% (0.49 5.92 24.36) = 24.671% kept HG2 PRO 23 - HN GLY 25 4.75 +/- 0.09 15.115% * 19.5186% (0.64 4.08 10.99) = 14.489% kept HG2 GLU- 3 - HN GLY 25 6.27 +/- 1.32 8.245% * 16.5325% (0.67 3.27 3.07) = 6.694% kept QG GLU- 98 - HN GLY 25 17.53 +/- 3.98 0.019% * 0.0475% (0.32 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 25 20.74 +/- 5.14 0.010% * 0.0573% (0.38 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLY 25 17.69 +/- 0.44 0.006% * 0.0733% (0.49 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLY 25 19.97 +/- 0.79 0.003% * 0.1381% (0.92 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLY 25 19.26 +/- 0.28 0.003% * 0.0625% (0.41 0.02 0.02) = 0.000% QG GLU- 89 - HN GLY 25 23.19 +/- 0.60 0.001% * 0.0902% (0.60 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 19.42 +/- 0.56 0.003% * 0.0215% (0.14 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.55, residual support = 25.6: HN ALA 24 - HN GLY 25 2.69 +/- 0.04 99.984% * 99.1745% (0.67 6.55 25.55) = 100.000% kept HN ALA 65 - HN GLY 25 11.63 +/- 0.38 0.016% * 0.4028% (0.89 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 25 23.55 +/- 0.46 0.000% * 0.2196% (0.49 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 25 39.15 +/- 9.30 0.000% * 0.2031% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 0.0198, residual support = 0.7: HN VAL 4 - HN GLY 25 6.78 +/- 0.22 98.920% * 24.8389% (0.83 0.02 0.71) = 99.129% kept HN LEU 50 - HN GLY 25 16.52 +/- 0.28 0.487% * 27.6349% (0.92 0.02 0.02) = 0.543% HN GLU- 98 - HN GLY 25 19.47 +/- 2.69 0.311% * 15.6804% (0.52 0.02 0.02) = 0.197% HN ASP- 104 - HN GLY 25 28.23 +/- 7.20 0.178% * 15.6804% (0.52 0.02 0.02) = 0.113% HN THR 11 - HN GLY 25 21.62 +/- 0.33 0.096% * 3.7483% (0.13 0.02 0.02) = 0.015% HN ARG+ 110 - HN GLY 25 41.78 +/- 9.89 0.008% * 12.4171% (0.41 0.02 0.02) = 0.004% Distance limit 5.35 A violated in 20 structures by 1.43 A, eliminated. Peak unassigned. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 3.89, residual support = 44.2: HB3 SER 67 - HN GLY 25 4.77 +/- 0.28 85.904% * 52.5945% (0.71 3.99 46.55) = 89.553% kept HA LEU 68 - HN GLY 25 6.72 +/- 0.19 11.529% * 45.6922% (0.80 3.05 24.36) = 10.441% kept HB3 SER 27 - HN GLY 25 8.82 +/- 0.24 2.280% * 0.1066% (0.29 0.02 0.02) = 0.005% HA LYS+ 33 - HN GLY 25 15.31 +/- 0.23 0.082% * 0.3187% (0.85 0.02 0.02) = 0.001% QB SER 95 - HN GLY 25 13.57 +/- 0.40 0.167% * 0.1419% (0.38 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 25 19.96 +/- 0.42 0.017% * 0.2995% (0.80 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 25 21.80 +/- 0.41 0.010% * 0.1681% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 25 24.17 +/- 0.34 0.005% * 0.2995% (0.80 0.02 0.02) = 0.000% HB THR 41 - HN GLY 25 24.18 +/- 0.34 0.005% * 0.1419% (0.38 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 25 38.33 +/- 9.27 0.002% * 0.2372% (0.64 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.596, support = 3.84, residual support = 36.7: HA MET 26 - HN GLY 25 4.58 +/- 0.13 89.826% * 42.6279% (0.56 3.92 40.35) = 90.105% kept HA GLU- 3 - HN GLY 25 6.95 +/- 0.18 7.559% * 55.5706% (0.92 3.12 3.07) = 9.885% kept HB THR 2 - HN GLY 25 9.11 +/- 1.24 2.055% * 0.1747% (0.45 0.02 0.02) = 0.008% HA LEU 71 - HN GLY 25 10.90 +/- 0.14 0.494% * 0.0895% (0.23 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLY 25 21.12 +/- 3.72 0.032% * 0.1747% (0.45 0.02 0.02) = 0.000% HA GLU- 101 - HN GLY 25 23.44 +/- 5.25 0.015% * 0.3312% (0.85 0.02 0.02) = 0.000% HA GLU- 94 - HN GLY 25 20.65 +/- 0.41 0.011% * 0.2176% (0.56 0.02 0.02) = 0.000% HB THR 85 - HN GLY 25 25.36 +/- 0.84 0.003% * 0.2997% (0.77 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 25 24.26 +/- 0.58 0.004% * 0.1747% (0.45 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 25 58.87 +/-12.34 0.000% * 0.3394% (0.88 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.907, support = 2.52, residual support = 3.07: QB GLU- 3 - HN GLY 25 4.86 +/- 0.33 98.165% * 98.1522% (0.91 2.52 3.07) = 99.989% kept HB3 LYS+ 66 - HN GLY 25 10.10 +/- 0.33 1.326% * 0.6353% (0.74 0.02 0.02) = 0.009% HD2 LYS+ 20 - HN GLY 25 13.08 +/- 0.49 0.275% * 0.6063% (0.71 0.02 0.02) = 0.002% HB2 LEU 61 - HN GLY 25 13.85 +/- 0.36 0.198% * 0.4492% (0.52 0.02 0.02) = 0.001% HB3 MET 46 - HN GLY 25 18.46 +/- 0.48 0.035% * 0.1570% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 6.51, residual support = 55.6: O HA HIS 80 - HN ALA 81 2.19 +/- 0.00 100.000% *100.0000% (0.75 6.51 55.57) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.741, support = 4.47, residual support = 20.4: O QB ALA 81 - HN ALA 81 2.29 +/- 0.11 87.067% * 28.9973% (0.75 4.26 18.78) = 88.677% kept QG2 THR 10 - HN ALA 81 4.10 +/- 0.31 3.264% * 56.3890% (0.90 6.96 37.69) = 6.464% kept QG2 THR 11 - HN ALA 81 3.35 +/- 0.14 9.619% * 14.3804% (0.32 4.96 27.28) = 4.859% kept HG3 LYS+ 32 - HN ALA 81 9.59 +/- 0.67 0.018% * 0.0963% (0.53 0.02 0.02) = 0.000% HB3 LEU 50 - HN ALA 81 9.92 +/- 0.25 0.014% * 0.0473% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 81 10.03 +/- 0.45 0.013% * 0.0424% (0.23 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 81 12.08 +/- 0.27 0.004% * 0.0473% (0.26 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.83, residual support = 27.3: HA THR 11 - HN ALA 81 3.35 +/- 0.48 99.185% * 99.5504% (0.94 5.83 27.28) = 99.998% kept HA MET 46 - HN ALA 81 7.97 +/- 0.22 0.690% * 0.2964% (0.82 0.02 0.02) = 0.002% HA PHE 51 - HN ALA 81 10.78 +/- 0.28 0.125% * 0.1532% (0.42 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 4 structures by 0.11 A, kept. Peak 20 (0.85, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 5.59, residual support = 23.0: QG2 ILE 79 - HN ALA 81 3.76 +/- 0.10 34.695% * 32.4457% (0.72 6.32 24.13) = 43.678% kept QG2 THR 10 - HN ALA 81 4.10 +/- 0.31 23.441% * 33.9011% (0.68 6.96 37.69) = 30.834% kept QG2 ILE 9 - HN ALA 81 3.94 +/- 0.48 30.920% * 18.1368% (0.92 2.75 3.21) = 21.759% kept QD1 ILE 9 - HN ALA 81 5.06 +/- 0.43 6.494% * 14.7197% (0.94 2.19 3.21) = 3.709% kept QG2 VAL 39 - HN ALA 81 5.75 +/- 0.44 3.251% * 0.1297% (0.91 0.02 0.10) = 0.016% QG2 VAL 84 - HN ALA 81 7.54 +/- 0.17 0.544% * 0.1076% (0.75 0.02 0.14) = 0.002% QD2 LEU 37 - HN ALA 81 9.21 +/- 0.46 0.174% * 0.1122% (0.79 0.02 0.02) = 0.001% QG1 VAL 84 - HN ALA 81 9.97 +/- 0.19 0.102% * 0.1332% (0.93 0.02 0.14) = 0.001% QD1 LEU 7 - HN ALA 81 8.85 +/- 0.56 0.226% * 0.0415% (0.29 0.02 0.02) = 0.000% QD1 LEU 68 - HN ALA 81 10.72 +/- 0.32 0.065% * 0.1205% (0.84 0.02 0.02) = 0.000% QD1 LEU 50 - HN ALA 81 10.35 +/- 0.19 0.080% * 0.0707% (0.49 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 81 15.75 +/- 0.31 0.006% * 0.0815% (0.57 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.83, residual support = 18.8: O HA ALA 81 - HN ALA 81 2.94 +/- 0.01 99.773% * 99.3788% (0.89 4.83 18.78) = 100.000% kept HA LEU 50 - HN ALA 81 8.18 +/- 0.26 0.218% * 0.1950% (0.42 0.02 0.02) = 0.000% HA TYR 22 - HN ALA 81 13.92 +/- 0.35 0.009% * 0.4263% (0.92 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 8.18, residual support = 37.7: T HN THR 10 - HN ALA 81 2.83 +/- 0.28 99.967% * 99.9425% (0.89 8.18 37.69) = 100.000% kept HN LYS+ 58 - HN ALA 81 11.06 +/- 0.27 0.033% * 0.0575% (0.21 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.349, support = 5.08, residual support = 33.3: QG2 THR 10 - HN ALA 81 4.10 +/- 0.31 42.506% * 42.9709% (0.24 6.96 37.69) = 52.589% kept QD1 ILE 48 - HN ALA 81 4.24 +/- 0.24 35.193% * 35.5927% (0.57 2.39 30.83) = 36.065% kept QG1 VAL 82 - HN ALA 81 4.78 +/- 0.38 18.646% * 21.0616% (0.16 4.90 20.81) = 11.307% kept QD1 LEU 31 - HN ALA 81 6.30 +/- 0.45 3.654% * 0.3749% (0.72 0.02 0.02) = 0.039% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 5.81, residual support = 55.6: HB3 HIS 80 - HN ALA 81 4.33 +/- 0.08 97.514% * 98.0147% (0.89 5.81 55.57) = 99.996% kept QG MET 18 - HN ALA 81 8.38 +/- 0.65 2.081% * 0.1100% (0.29 0.02 0.02) = 0.002% QB ASN 29 - HN ALA 81 13.22 +/- 0.31 0.123% * 0.2978% (0.79 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ALA 81 14.27 +/- 1.41 0.093% * 0.3197% (0.84 0.02 0.02) = 0.000% HB3 TYR 5 - HN ALA 81 13.97 +/- 0.36 0.088% * 0.2724% (0.72 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ALA 81 14.58 +/- 0.49 0.068% * 0.3197% (0.84 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ALA 81 17.16 +/- 0.42 0.026% * 0.3565% (0.94 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 81 23.08 +/- 3.24 0.007% * 0.3092% (0.82 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.907, support = 3.43, residual support = 27.3: HB THR 11 - HN ALA 81 4.35 +/- 0.22 98.051% * 96.5114% (0.91 3.43 27.28) = 99.993% kept HA THR 14 - HN ALA 81 10.24 +/- 0.25 0.596% * 0.3302% (0.53 0.02 0.02) = 0.002% HA THR 41 - HN ALA 81 12.32 +/- 0.41 0.197% * 0.5231% (0.84 0.02 0.02) = 0.001% HA LYS+ 20 - HN ALA 81 11.42 +/- 0.38 0.325% * 0.3069% (0.49 0.02 0.02) = 0.001% HA SER 45 - HN ALA 81 12.21 +/- 0.20 0.209% * 0.2839% (0.46 0.02 0.02) = 0.001% HA ASP- 93 - HN ALA 81 14.32 +/- 0.72 0.084% * 0.5059% (0.82 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 81 13.55 +/- 1.26 0.144% * 0.2615% (0.42 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 81 13.24 +/- 0.90 0.143% * 0.2189% (0.35 0.02 0.02) = 0.000% HA THR 62 - HN ALA 81 12.35 +/- 0.52 0.206% * 0.1454% (0.23 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 81 17.15 +/- 0.33 0.028% * 0.4670% (0.75 0.02 0.02) = 0.000% HA MET 96 - HN ALA 81 19.25 +/- 1.78 0.016% * 0.4457% (0.72 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 0.02, residual support = 0.02: HN TYR 22 - HN ALA 81 13.27 +/- 0.44 71.110% * 86.6072% (0.94 0.02 0.02) = 94.089% kept HN GLU- 94 - HN ALA 81 15.50 +/- 0.83 28.890% * 13.3928% (0.15 0.02 0.02) = 5.911% kept Distance limit 4.39 A violated in 20 structures by 8.14 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 7.68, residual support = 55.6: T HN HIS 80 - HN ALA 81 4.35 +/- 0.06 99.843% * 99.6142% (0.87 7.68 55.57) = 100.000% kept HN GLY 76 - HN ALA 81 13.88 +/- 0.27 0.096% * 0.1818% (0.61 0.02 0.02) = 0.000% HN ASP- 6 - HN ALA 81 14.99 +/- 0.42 0.061% * 0.2040% (0.68 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.611, support = 3.79, residual support = 32.8: HA THR 10 - HN ALA 81 4.72 +/- 0.13 69.016% * 35.0661% (0.65 3.58 37.69) = 76.025% kept HA ILE 79 - HN ALA 81 5.73 +/- 0.09 21.715% * 24.9226% (0.32 5.12 24.13) = 17.001% kept HA ASN 12 - HN ALA 81 7.32 +/- 0.58 5.559% * 39.8913% (0.94 2.80 0.20) = 6.967% kept HA GLN 49 - HN ALA 81 7.70 +/- 0.18 3.679% * 0.0635% (0.21 0.02 20.66) = 0.007% HA ASP- 54 - HN ALA 81 17.15 +/- 0.45 0.030% * 0.0565% (0.19 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.86, residual support = 54.2: HD2 HIS 80 - HN ALA 81 5.05 +/- 0.22 87.447% * 84.9480% (0.84 7.03 55.57) = 97.520% kept QE PHE 51 - HN ALA 81 7.06 +/- 0.45 12.553% * 15.0520% (0.49 2.12 0.02) = 2.480% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 6.06, residual support = 55.6: HB2 HIS 80 - HN ALA 81 4.48 +/- 0.08 99.140% * 99.6003% (0.94 6.06 55.57) = 99.998% kept QB TYR 77 - HN ALA 81 9.96 +/- 0.16 0.840% * 0.1866% (0.53 0.02 0.02) = 0.002% HD2 ARG+ 74 - HN ALA 81 18.59 +/- 0.61 0.020% * 0.2132% (0.61 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 1.0, residual support = 7.52: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 100.000% * 99.0794% (0.78 1.00 7.52) = 100.000% kept QD PHE 91 - HE1 TRP 117 60.57 +/-10.89 0.000% * 0.9206% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 100.000% * 96.5666% (0.80 1.00 7.52) = 100.000% kept HN MET 26 - HE1 TRP 117 63.01 +/-12.43 0.000% * 1.4892% (0.62 0.02 0.02) = 0.000% HE21 GLN 49 - HE1 TRP 117 71.44 +/-12.49 0.000% * 1.9443% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.458, support = 1.43, residual support = 3.36: O HA LYS+ 120 - HN LYS+ 120 2.39 +/- 0.24 41.535% * 76.9540% (0.54 1.59 4.45) = 72.276% kept O HA LYS+ 119 - HN LYS+ 120 2.24 +/- 0.05 58.465% * 20.9698% (0.24 1.00 0.50) = 27.724% kept HA THR 106 - HN LYS+ 120 43.09 +/- 1.77 0.000% * 0.9667% (0.54 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 120 66.90 +/-11.03 0.000% * 0.7655% (0.43 0.02 0.02) = 0.000% HA1 GLY 25 - HN LYS+ 120 69.09 +/-13.02 0.000% * 0.3440% (0.19 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 43 (1.70, 7.92, 128.60 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 1.7, residual support = 3.85: O QB LYS+ 120 - HN LYS+ 120 2.65 +/- 0.35 82.579% * 52.5125% (0.41 1.74 4.45) = 84.926% kept QB LYS+ 119 - HN LYS+ 120 3.56 +/- 0.33 17.421% * 44.1797% (0.41 1.46 0.50) = 15.074% kept QD LYS+ 109 - HN LYS+ 120 30.91 +/- 1.41 0.000% * 0.8381% (0.56 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 65.48 +/-10.49 0.000% * 0.7483% (0.50 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 120 70.68 +/-14.28 0.000% * 0.8107% (0.54 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 66.99 +/-11.78 0.000% * 0.4917% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 65.57 +/- 9.51 0.000% * 0.4190% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (1.33, 7.92, 128.60 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 1.83, residual support = 4.45: QG LYS+ 120 - HN LYS+ 120 3.68 +/- 0.47 100.000% * 93.5616% (0.60 1.83 4.45) = 100.000% kept QG LYS+ 109 - HN LYS+ 120 30.39 +/- 1.21 0.000% * 0.3272% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 120 70.04 +/-12.94 0.000% * 0.9506% (0.56 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 120 69.78 +/-11.92 0.000% * 1.0229% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 63.16 +/-12.04 0.000% * 0.3423% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 120 71.19 +/-13.16 0.000% * 0.6857% (0.41 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 120 69.62 +/-11.29 0.000% * 0.6857% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 120 78.78 +/-13.75 0.000% * 1.0027% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 120 70.52 +/-13.54 0.000% * 0.3616% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 120 77.76 +/-13.38 0.000% * 0.5690% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 73.96 +/-12.31 0.000% * 0.3272% (0.19 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 120 73.77 +/-13.26 0.000% * 0.1635% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 8.12, residual support = 58.2: O HA ILE 79 - HN HIS 80 2.19 +/- 0.02 99.916% * 99.2918% (0.65 8.12 58.22) = 100.000% kept HA THR 10 - HN HIS 80 7.43 +/- 0.21 0.066% * 0.2398% (0.64 0.02 10.41) = 0.000% HA ASN 12 - HN HIS 80 10.12 +/- 0.55 0.011% * 0.1334% (0.36 0.02 11.13) = 0.000% HA ASP- 83 - HN HIS 80 11.49 +/- 0.29 0.005% * 0.1234% (0.33 0.02 0.02) = 0.000% HA ASP- 54 - HN HIS 80 13.94 +/- 0.37 0.002% * 0.2117% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 6.91, residual support = 99.3: O HB2 HIS 80 - HN HIS 80 2.39 +/- 0.14 99.785% * 99.5331% (0.67 6.91 99.30) = 100.000% kept QB TYR 77 - HN HIS 80 6.70 +/- 0.14 0.210% * 0.1998% (0.47 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN HIS 80 15.08 +/- 0.71 0.002% * 0.2223% (0.52 0.02 0.02) = 0.000% HA ARG+ 74 - HN HIS 80 13.09 +/- 0.39 0.004% * 0.0449% (0.10 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 6.14, residual support = 99.3: O HB3 HIS 80 - HN HIS 80 2.99 +/- 0.13 99.877% * 98.2206% (0.67 6.14 99.30) = 100.000% kept HB3 TYR 5 - HN HIS 80 11.81 +/- 0.28 0.027% * 0.2799% (0.59 0.02 0.02) = 0.000% QG MET 18 - HN HIS 80 10.93 +/- 0.50 0.045% * 0.1326% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - HN HIS 80 12.89 +/- 0.39 0.016% * 0.2584% (0.54 0.02 0.02) = 0.000% HB3 ASP- 93 - HN HIS 80 14.27 +/- 1.40 0.011% * 0.3114% (0.65 0.02 0.02) = 0.000% QB ASN 29 - HN HIS 80 13.17 +/- 0.29 0.014% * 0.2343% (0.49 0.02 0.02) = 0.000% HB3 ASP- 75 - HN HIS 80 14.48 +/- 0.27 0.008% * 0.3163% (0.66 0.02 0.02) = 0.000% QE LYS+ 99 - HN HIS 80 23.56 +/- 2.86 0.001% * 0.2466% (0.52 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.586, support = 6.96, residual support = 58.0: QD1 ILE 79 - HN HIS 80 3.06 +/- 0.45 72.575% * 91.9455% (0.59 6.98 58.22) = 99.646% kept QG2 THR 10 - HN HIS 80 5.29 +/- 0.38 3.093% * 6.9802% (0.24 1.28 10.41) = 0.322% QG2 ILE 48 - HN HIS 80 3.82 +/- 0.31 20.556% * 0.0757% (0.17 0.02 1.92) = 0.023% QD2 LEU 35 - HN HIS 80 5.77 +/- 0.55 1.736% * 0.0937% (0.21 0.02 0.02) = 0.002% QG2 VAL 73 - HN HIS 80 6.95 +/- 0.27 0.571% * 0.2535% (0.57 0.02 0.02) = 0.002% QG1 VAL 82 - HN HIS 80 6.30 +/- 0.48 1.021% * 0.1248% (0.28 0.02 3.57) = 0.002% QD1 LEU 57 - HN HIS 80 7.33 +/- 0.35 0.443% * 0.2633% (0.59 0.02 0.02) = 0.002% QG2 VAL 4 - HN HIS 80 15.33 +/- 0.18 0.005% * 0.2633% (0.59 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 1 structures by 0.02 A, kept. Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.528, support = 5.68, residual support = 73.6: HD2 HIS 80 - HN HIS 80 4.79 +/- 0.20 32.906% * 80.1781% (0.64 6.77 99.30) = 66.486% kept QE PHE 51 - HN HIS 80 4.20 +/- 0.57 67.094% * 19.8219% (0.30 3.53 22.75) = 33.514% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 51 (0.84, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.669, support = 9.3, residual support = 58.0: QG2 ILE 79 - HN HIS 80 2.94 +/- 0.26 90.679% * 89.9094% (0.67 9.33 58.22) = 99.654% kept QG2 THR 10 - HN HIS 80 5.29 +/- 0.38 3.175% * 8.7209% (0.47 1.28 10.41) = 0.338% QD1 ILE 9 - HN HIS 80 5.79 +/- 0.43 1.762% * 0.1624% (0.57 0.02 0.02) = 0.003% QG2 ILE 9 - HN HIS 80 6.62 +/- 0.36 0.832% * 0.1794% (0.63 0.02 0.02) = 0.002% QD2 LEU 61 - HN HIS 80 5.73 +/- 0.88 2.528% * 0.0485% (0.17 0.02 0.02) = 0.001% QD1 LEU 50 - HN HIS 80 6.90 +/- 0.19 0.618% * 0.0433% (0.15 0.02 8.18) = 0.000% QG2 VAL 84 - HN HIS 80 8.91 +/- 0.27 0.126% * 0.1939% (0.68 0.02 0.02) = 0.000% QG2 VAL 39 - HN HIS 80 9.20 +/- 0.45 0.103% * 0.1839% (0.64 0.02 0.02) = 0.000% QD1 LEU 68 - HN HIS 80 9.20 +/- 0.24 0.107% * 0.1100% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN HIS 80 11.31 +/- 0.28 0.030% * 0.1743% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN HIS 80 12.99 +/- 0.23 0.013% * 0.1794% (0.63 0.02 0.02) = 0.000% QD2 LEU 37 - HN HIS 80 11.65 +/- 0.62 0.025% * 0.0946% (0.33 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.633, support = 4.27, residual support = 16.9: HA LEU 50 - HN HIS 80 3.90 +/- 0.28 79.994% * 52.3680% (0.65 4.20 8.18) = 81.546% kept HA ALA 81 - HN HIS 80 4.98 +/- 0.15 19.956% * 47.5061% (0.54 4.59 55.57) = 18.454% kept HA TYR 22 - HN HIS 80 13.42 +/- 0.21 0.050% * 0.1259% (0.33 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 9.26, residual support = 110.0: T HN GLN 49 - HN HIS 80 2.37 +/- 0.16 100.000% *100.0000% (0.19 9.26 109.98) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.588, support = 4.32, residual support = 22.7: QD PHE 51 - HN HIS 80 3.58 +/- 0.25 99.889% * 99.4689% (0.59 4.32 22.75) = 99.999% kept QD TYR 5 - HN HIS 80 11.26 +/- 0.21 0.111% * 0.5311% (0.68 0.02 0.02) = 0.001% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 7.68, residual support = 55.6: T HN ALA 81 - HN HIS 80 4.35 +/- 0.06 99.965% * 99.7105% (0.61 7.68 55.57) = 100.000% kept HN SER 67 - HN HIS 80 16.42 +/- 0.24 0.035% * 0.2895% (0.68 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 6.35, residual support = 99.3: O HA HIS 80 - HN HIS 80 2.91 +/- 0.01 100.000% *100.0000% (0.61 6.35 99.30) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.27, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 6.21, residual support = 49.5: HG13 ILE 79 - HN HIS 80 4.94 +/- 0.30 43.990% * 59.8714% (0.63 6.85 58.22) = 82.323% kept HG LEU 50 - HN HIS 80 6.17 +/- 0.22 11.610% * 33.4983% (0.59 4.08 8.18) = 12.157% kept QG2 THR 10 - HN HIS 80 5.29 +/- 0.38 30.369% * 5.7853% (0.32 1.28 10.41) = 5.492% kept HG LEU 31 - HN HIS 80 7.65 +/- 0.39 3.388% * 0.1300% (0.47 0.02 0.02) = 0.014% HB3 LYS+ 58 - HN HIS 80 7.47 +/- 0.32 3.775% * 0.0452% (0.16 0.02 0.02) = 0.005% HG12 ILE 48 - HN HIS 80 7.21 +/- 0.42 4.907% * 0.0331% (0.12 0.02 1.92) = 0.005% HB3 LEU 31 - HN HIS 80 9.79 +/- 0.50 0.774% * 0.1148% (0.41 0.02 0.02) = 0.003% HB3 LEU 61 - HN HIS 80 9.39 +/- 0.33 0.944% * 0.0421% (0.15 0.02 0.02) = 0.001% QG LYS+ 21 - HN HIS 80 12.88 +/- 0.24 0.141% * 0.0849% (0.30 0.02 0.02) = 0.000% QG LYS+ 92 - HN HIS 80 14.58 +/- 1.64 0.095% * 0.0375% (0.13 0.02 0.02) = 0.000% QG LYS+ 99 - HN HIS 80 22.82 +/- 2.46 0.006% * 0.1747% (0.63 0.02 0.02) = 0.000% QB ALA 116 - HN HIS 80 54.06 +/- 9.42 0.000% * 0.1827% (0.65 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 6.83, residual support = 110.0: HB2 GLN 49 - HN HIS 80 3.14 +/- 0.15 99.672% * 99.1221% (0.65 6.83 109.98) = 99.999% kept HG2 MET 46 - HN HIS 80 8.93 +/- 0.55 0.212% * 0.1237% (0.28 0.02 0.02) = 0.000% HB3 TYR 22 - HN HIS 80 10.81 +/- 0.19 0.063% * 0.2512% (0.57 0.02 0.02) = 0.000% HB VAL 84 - HN HIS 80 12.59 +/- 0.52 0.026% * 0.2698% (0.61 0.02 0.02) = 0.000% HG2 GLU- 19 - HN HIS 80 13.04 +/- 0.58 0.021% * 0.1583% (0.36 0.02 0.02) = 0.000% QG GLU- 94 - HN HIS 80 16.17 +/- 1.26 0.007% * 0.0750% (0.17 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 3.74, residual support = 9.34: HA ILE 9 - HN ILE 79 4.13 +/- 0.29 100.000% *100.0000% (0.80 3.74 9.34) = 100.000% kept Distance limit 4.29 A violated in 1 structures by 0.06 A, kept. Peak 61 (1.78, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.304, support = 6.15, residual support = 73.8: QB ARG+ 78 - HN ILE 79 3.79 +/- 0.13 98.806% * 95.6678% (0.30 6.15 73.82) = 99.993% kept HD2 LYS+ 20 - HN ILE 79 9.93 +/- 0.32 0.316% * 0.8800% (0.86 0.02 0.02) = 0.003% HB2 LEU 61 - HN ILE 79 10.45 +/- 0.29 0.233% * 0.9099% (0.89 0.02 0.02) = 0.002% QD1 LEU 71 - HN ILE 79 9.63 +/- 0.29 0.381% * 0.3749% (0.37 0.02 0.02) = 0.002% HB3 LEU 71 - HN ILE 79 10.96 +/- 0.30 0.175% * 0.1597% (0.16 0.02 0.02) = 0.000% QB GLU- 3 - HN ILE 79 15.14 +/- 0.25 0.025% * 0.6622% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ILE 79 17.52 +/- 0.24 0.010% * 0.8626% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ILE 79 13.35 +/- 0.45 0.054% * 0.1407% (0.14 0.02 0.02) = 0.000% QB LYS+ 109 - HN ILE 79 41.30 +/- 7.42 0.000% * 0.3422% (0.33 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.46, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 6.69, residual support = 119.8: HG2 ARG+ 78 - HN ILE 79 3.27 +/- 0.68 78.977% * 38.4257% (0.61 6.37 73.82) = 72.956% kept HG12 ILE 79 - HN ILE 79 4.29 +/- 0.11 18.368% * 61.2284% (0.82 7.55 244.02) = 27.037% kept HG13 ILE 9 - HN ILE 79 6.20 +/- 0.45 2.312% * 0.0995% (0.50 0.02 9.34) = 0.006% HB3 LYS+ 58 - HN ILE 79 8.71 +/- 0.20 0.245% * 0.1743% (0.88 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ILE 79 10.36 +/- 0.47 0.099% * 0.0722% (0.37 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 7.19, residual support = 73.8: O HA ARG+ 78 - HN ILE 79 2.23 +/- 0.01 100.000% *100.0000% (0.82 7.19 73.82) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 13 chemical-shift based assignments, quality = 0.822, support = 6.76, residual support = 189.8: QG2 ILE 79 - HN ILE 79 3.50 +/- 0.10 47.562% * 60.9691% (0.82 7.98 244.02) = 76.902% kept QD1 ILE 9 - HN ILE 79 3.70 +/- 0.49 38.582% * 21.9476% (0.84 2.80 9.34) = 22.456% kept QG2 THR 10 - HN ILE 79 6.30 +/- 0.24 1.472% * 15.9638% (0.63 2.71 14.32) = 0.623% QG2 ILE 9 - HN ILE 79 5.96 +/- 0.27 1.983% * 0.1642% (0.88 0.02 9.34) = 0.009% QD1 LEU 7 - HN ILE 79 4.80 +/- 0.40 8.282% * 0.0290% (0.16 0.02 0.02) = 0.006% QD1 LEU 68 - HN ILE 79 7.54 +/- 0.27 0.492% * 0.1203% (0.65 0.02 0.02) = 0.002% QD1 LEU 50 - HN ILE 79 6.84 +/- 0.21 0.863% * 0.0565% (0.30 0.02 8.12) = 0.001% QD2 LEU 61 - HN ILE 79 7.47 +/- 0.76 0.609% * 0.0256% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 79 10.87 +/- 0.38 0.054% * 0.1653% (0.89 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 79 11.28 +/- 0.63 0.045% * 0.1071% (0.58 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 79 12.02 +/- 0.27 0.029% * 0.1567% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 79 13.33 +/- 0.31 0.016% * 0.1326% (0.71 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 79 14.40 +/- 0.25 0.010% * 0.1623% (0.87 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 8.09, residual support = 244.0: O HB ILE 79 - HN ILE 79 2.21 +/- 0.03 99.714% * 97.9584% (0.89 8.09 244.02) = 100.000% kept QB MET 18 - HN ILE 79 7.27 +/- 0.40 0.086% * 0.2295% (0.84 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 79 6.62 +/- 0.31 0.146% * 0.1087% (0.40 0.02 9.34) = 0.000% HG3 GLN 49 - HN ILE 79 9.71 +/- 0.28 0.014% * 0.1373% (0.50 0.02 4.13) = 0.000% HB2 GLU- 19 - HN ILE 79 9.17 +/- 0.65 0.022% * 0.0540% (0.20 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 79 11.89 +/- 0.52 0.004% * 0.2104% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 79 11.31 +/- 0.55 0.006% * 0.1471% (0.54 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 79 12.92 +/- 0.48 0.003% * 0.1666% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 11.95 +/- 0.45 0.004% * 0.0374% (0.14 0.02 0.02) = 0.000% QG MET 96 - HN ILE 79 19.19 +/- 1.98 0.000% * 0.1854% (0.68 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 79 23.31 +/- 2.61 0.000% * 0.2420% (0.89 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 79 22.84 +/- 1.87 0.000% * 0.2026% (0.74 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 28.76 +/- 3.48 0.000% * 0.0827% (0.30 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 58.71 +/-10.91 0.000% * 0.2378% (0.87 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 67 (1.29, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.645, support = 7.44, residual support = 243.0: HG13 ILE 79 - HN ILE 79 3.23 +/- 0.22 94.383% * 80.9214% (0.65 7.47 244.02) = 99.578% kept QG2 THR 10 - HN ILE 79 6.30 +/- 0.24 1.851% * 17.3070% (0.38 2.71 14.32) = 0.418% HG LEU 50 - HN ILE 79 5.91 +/- 0.18 2.907% * 0.0664% (0.20 0.02 8.12) = 0.003% HB3 LEU 31 - HN ILE 79 9.06 +/- 0.35 0.206% * 0.2925% (0.87 0.02 0.02) = 0.001% QG LYS+ 21 - HN ILE 79 9.43 +/- 0.31 0.164% * 0.2978% (0.89 0.02 0.02) = 0.001% HG12 ILE 48 - HN ILE 79 9.63 +/- 0.49 0.147% * 0.2390% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 79 8.71 +/- 0.20 0.270% * 0.0941% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 79 10.96 +/- 0.39 0.068% * 0.1227% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HN ILE 79 18.18 +/- 1.64 0.004% * 0.2493% (0.74 0.02 0.02) = 0.000% QG LYS+ 99 - HN ILE 79 24.09 +/- 2.63 0.001% * 0.2167% (0.65 0.02 0.02) = 0.000% QB ALA 116 - HN ILE 79 53.84 +/- 9.94 0.000% * 0.1931% (0.58 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 5.42, residual support = 72.3: HG3 ARG+ 78 - HN ILE 79 3.67 +/- 0.50 91.312% * 68.4796% (0.86 5.53 73.82) = 97.969% kept QG2 THR 10 - HN ILE 79 6.30 +/- 0.24 4.254% * 30.2888% (0.78 2.71 14.32) = 2.019% HB3 LYS+ 20 - HN ILE 79 7.39 +/- 0.35 1.718% * 0.2475% (0.86 0.02 0.02) = 0.007% QG2 THR 11 - HN ILE 79 7.62 +/- 0.18 1.406% * 0.0792% (0.28 0.02 0.02) = 0.002% QG2 THR 14 - HN ILE 79 10.00 +/- 1.11 0.337% * 0.2559% (0.89 0.02 0.02) = 0.001% HB3 LEU 68 - HN ILE 79 10.20 +/- 0.72 0.293% * 0.2475% (0.86 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN ILE 79 8.90 +/- 0.32 0.532% * 0.1054% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN ILE 79 11.25 +/- 0.49 0.134% * 0.0396% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HN ILE 79 16.35 +/- 0.94 0.013% * 0.2565% (0.89 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.61, residual support = 5.22: T HN GLU- 8 - HN ILE 79 2.52 +/- 0.20 99.981% * 95.9848% (0.68 2.61 5.22) = 100.000% kept T HN LEU 71 - HN ILE 79 13.03 +/- 0.26 0.006% * 0.6609% (0.61 0.02 0.02) = 0.000% HN ASP- 54 - HN ILE 79 11.85 +/- 0.35 0.010% * 0.1904% (0.18 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 79 14.34 +/- 0.21 0.003% * 0.3956% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 79 20.12 +/- 0.97 0.000% * 0.9622% (0.89 0.02 0.02) = 0.000% HN THR 106 - HN ILE 79 39.25 +/- 6.49 0.000% * 0.8629% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 79 71.51 +/-12.83 0.000% * 0.9431% (0.87 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 7.57, residual support = 242.4: QD1 ILE 79 - HN ILE 79 3.79 +/- 0.12 75.820% * 88.2256% (0.88 7.62 244.02) = 99.353% kept QG2 THR 10 - HN ILE 79 6.30 +/- 0.24 3.744% * 10.8954% (0.31 2.71 14.32) = 0.606% QG2 VAL 73 - HN ILE 79 5.35 +/- 0.26 10.061% * 0.2289% (0.87 0.02 0.14) = 0.034% QD2 LEU 35 - HN ILE 79 5.41 +/- 0.38 9.810% * 0.0360% (0.14 0.02 0.02) = 0.005% QG1 VAL 82 - HN ILE 79 9.49 +/- 0.38 0.318% * 0.1511% (0.58 0.02 0.02) = 0.001% QD1 LEU 57 - HN ILE 79 10.36 +/- 0.27 0.185% * 0.2315% (0.88 0.02 0.02) = 0.001% QG2 VAL 4 - HN ILE 79 12.42 +/- 0.27 0.062% * 0.2315% (0.88 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 7.98, residual support = 244.0: O HA ILE 79 - HN ILE 79 2.92 +/- 0.00 99.553% * 99.2799% (0.86 7.98 244.02) = 99.999% kept HA THR 10 - HN ILE 79 7.31 +/- 0.20 0.410% * 0.2438% (0.84 0.02 14.32) = 0.001% HA ASP- 54 - HN ILE 79 12.98 +/- 0.43 0.013% * 0.2153% (0.74 0.02 0.02) = 0.000% HA ASN 12 - HN ILE 79 12.36 +/- 0.44 0.018% * 0.1356% (0.47 0.02 0.02) = 0.000% HA ASP- 83 - HN ILE 79 14.48 +/- 0.20 0.007% * 0.1254% (0.43 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 5.38, residual support = 14.3: T HN THR 10 - HN ILE 79 5.10 +/- 0.26 100.000% *100.0000% (0.61 5.38 14.32) = 100.000% kept Distance limit 5.14 A violated in 3 structures by 0.08 A, kept. Peak 73 (1.89, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.51, support = 0.0191, residual support = 0.0191: HB VAL 39 - HN ILE 79 12.29 +/- 0.70 11.608% * 11.6911% (0.71 0.02 0.02) = 25.285% kept QB GLU- 89 - HN ILE 79 13.49 +/- 0.85 6.864% * 12.6648% (0.77 0.02 0.02) = 16.195% kept HB2 LYS+ 58 - HN ILE 79 9.89 +/- 0.31 40.866% * 1.9760% (0.12 0.02 0.02) = 15.044% kept QB GLU- 60 - HN ILE 79 11.60 +/- 0.35 15.755% * 4.5064% (0.28 0.02 0.02) = 13.227% kept HB3 LYS+ 33 - HN ILE 79 14.39 +/- 0.31 4.363% * 10.6021% (0.65 0.02 0.02) = 8.617% kept HG3 GLU- 3 - HN ILE 79 15.22 +/- 0.37 3.095% * 14.5680% (0.89 0.02 0.02) = 8.400% kept HB3 GLN 56 - HN ILE 79 12.31 +/- 0.23 11.048% * 2.8894% (0.18 0.02 0.02) = 5.947% kept HB2 LYS+ 69 - HN ILE 79 15.33 +/- 0.40 2.973% * 4.9803% (0.30 0.02 0.02) = 2.759% kept HB2 LYS+ 66 - HN ILE 79 17.43 +/- 0.37 1.371% * 7.1068% (0.43 0.02 0.02) = 1.815% QB GLU- 94 - HN ILE 79 17.52 +/- 1.01 1.409% * 5.4797% (0.33 0.02 0.02) = 1.438% QB GLU- 98 - HN ILE 79 21.28 +/- 1.93 0.503% * 9.4451% (0.58 0.02 0.02) = 0.885% QB GLU- 101 - HN ILE 79 26.08 +/- 2.71 0.147% * 14.0904% (0.86 0.02 0.02) = 0.386% Distance limit 5.27 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.619, support = 0.02, residual support = 11.4: HA PHE 51 - HN ILE 79 7.60 +/- 0.13 73.834% * 20.9825% (0.43 0.02 19.59) = 58.279% kept HA THR 11 - HN ILE 79 9.19 +/- 0.25 23.830% * 43.0114% (0.89 0.02 0.02) = 38.557% kept HA MET 46 - HN ILE 79 13.53 +/- 0.22 2.336% * 36.0061% (0.74 0.02 0.02) = 3.165% kept Distance limit 5.50 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.66, residual support = 72.9: O HA MET 46 - HN ARG+ 47 2.34 +/- 0.04 99.814% * 99.8473% (0.37 6.66 72.95) = 100.000% kept HA THR 11 - HN ARG+ 47 6.70 +/- 0.18 0.186% * 0.1527% (0.19 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.46, residual support = 202.9: O HB2 ARG+ 47 - HN ARG+ 47 2.62 +/- 0.38 99.908% * 97.0177% (0.48 6.46 202.95) = 100.000% kept QD LYS+ 92 - HN ARG+ 47 10.64 +/- 0.91 0.040% * 0.3462% (0.56 0.02 0.02) = 0.000% HB2 LEU 7 - HN ARG+ 47 13.62 +/- 0.32 0.007% * 0.3548% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 47 13.08 +/- 0.57 0.010% * 0.1973% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 47 12.81 +/- 0.53 0.012% * 0.1408% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 47 13.83 +/- 0.52 0.007% * 0.2275% (0.37 0.02 0.02) = 0.000% HG LEU 7 - HN ARG+ 47 14.76 +/- 0.91 0.005% * 0.3003% (0.48 0.02 0.02) = 0.000% QD LYS+ 99 - HN ARG+ 47 18.90 +/- 3.03 0.003% * 0.2275% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 47 15.53 +/- 0.36 0.003% * 0.1279% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.30 +/- 0.31 0.005% * 0.0612% (0.10 0.02 0.02) = 0.000% QB LYS+ 118 - HN ARG+ 47 60.36 +/-10.48 0.000% * 0.2723% (0.44 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 64.32 +/-10.60 0.000% * 0.3717% (0.60 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 67.71 +/-11.24 0.000% * 0.3548% (0.57 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.53, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.339, support = 0.0186, residual support = 0.0186: QD LYS+ 32 - HN ARG+ 47 7.58 +/- 0.37 81.692% * 10.1202% (0.37 0.02 0.02) = 83.603% kept HG LEU 61 - HN ARG+ 47 11.12 +/- 0.55 8.973% * 10.1202% (0.37 0.02 0.02) = 9.183% kept HB3 LYS+ 58 - HN ARG+ 47 14.30 +/- 0.31 1.864% * 12.2277% (0.44 0.02 0.02) = 2.304% HG12 ILE 9 - HN ARG+ 47 12.29 +/- 0.61 4.766% * 3.3020% (0.12 0.02 0.02) = 1.592% HD3 LYS+ 20 - HN ARG+ 47 15.09 +/- 0.67 1.369% * 10.1202% (0.37 0.02 0.02) = 1.401% HG2 LYS+ 66 - HN ARG+ 47 16.25 +/- 0.28 0.852% * 15.4026% (0.56 0.02 0.02) = 1.328% QD LYS+ 21 - HN ARG+ 47 19.14 +/- 0.64 0.326% * 13.9369% (0.50 0.02 0.02) = 0.459% HB3 LYS+ 69 - HN ARG+ 47 21.53 +/- 0.36 0.158% * 8.1217% (0.29 0.02 0.02) = 0.130% QD LYS+ 118 - HN ARG+ 47 62.19 +/-10.51 0.001% * 16.6484% (0.60 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 9.1, residual support = 45.5: T HN VAL 82 - HN ARG+ 47 2.15 +/- 0.17 99.982% * 99.3509% (0.58 9.10 45.53) = 100.000% kept HN LEU 61 - HN ARG+ 47 9.26 +/- 0.31 0.017% * 0.2183% (0.58 0.02 0.02) = 0.000% HN LEU 57 - HN ARG+ 47 15.46 +/- 0.47 0.001% * 0.1643% (0.44 0.02 0.02) = 0.000% HN GLU- 19 - HN ARG+ 47 16.48 +/- 0.47 0.001% * 0.0448% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 27.83 +/- 2.44 0.000% * 0.2217% (0.59 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.84, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.306, support = 5.68, residual support = 62.6: HB3 MET 46 - HN ARG+ 47 3.99 +/- 0.36 43.022% * 63.3989% (0.27 7.31 72.95) = 62.480% kept HB VAL 82 - HN ARG+ 47 4.06 +/- 1.08 47.019% * 34.7836% (0.37 2.96 45.53) = 37.464% kept QB LYS+ 32 - HN ARG+ 47 5.69 +/- 0.34 6.488% * 0.2347% (0.37 0.02 0.02) = 0.035% HB2 LEU 35 - HN ARG+ 47 6.93 +/- 0.43 2.107% * 0.2504% (0.39 0.02 0.02) = 0.012% HG LEU 35 - HN ARG+ 47 8.28 +/- 0.98 0.862% * 0.2504% (0.39 0.02 0.02) = 0.005% HG2 LYS+ 32 - HN ARG+ 47 8.82 +/- 0.39 0.436% * 0.3794% (0.59 0.02 0.02) = 0.004% HB2 LEU 50 - HN ARG+ 47 13.14 +/- 0.16 0.038% * 0.3870% (0.60 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 47 17.30 +/- 0.96 0.009% * 0.2191% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 47 14.80 +/- 0.62 0.019% * 0.0965% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 6.23, residual support = 72.9: HG3 MET 46 - HN ARG+ 47 3.97 +/- 0.25 97.162% * 97.4167% (0.50 6.23 72.95) = 99.993% kept HG3 GLU- 60 - HN ARG+ 47 7.64 +/- 0.43 2.136% * 0.2422% (0.39 0.02 0.25) = 0.005% HB ILE 9 - HN ARG+ 47 12.26 +/- 0.54 0.127% * 0.3671% (0.59 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 47 10.83 +/- 0.17 0.253% * 0.1156% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 47 13.18 +/- 0.47 0.078% * 0.3358% (0.54 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 47 11.60 +/- 0.35 0.169% * 0.0741% (0.12 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 47 16.45 +/- 0.57 0.021% * 0.3358% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 47 18.40 +/- 0.56 0.011% * 0.3614% (0.58 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 47 18.24 +/- 3.16 0.026% * 0.1156% (0.19 0.02 0.02) = 0.000% HG2 PRO 17 - HN ARG+ 47 17.84 +/- 0.77 0.013% * 0.1679% (0.27 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 47 24.17 +/- 3.48 0.004% * 0.3745% (0.60 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 47 56.22 +/-10.05 0.000% * 0.0934% (0.15 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.04 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 9.08, residual support = 47.4: QG2 VAL 84 - HN ARG+ 47 2.37 +/- 0.18 96.770% * 97.1849% (0.39 9.08 47.39) = 99.990% kept QG1 VAL 84 - HN ARG+ 47 4.71 +/- 0.15 1.665% * 0.3056% (0.56 0.02 47.39) = 0.005% QG2 VAL 39 - HN ARG+ 47 5.05 +/- 0.44 1.248% * 0.2871% (0.52 0.02 0.02) = 0.004% QG2 ILE 79 - HN ARG+ 47 7.08 +/- 0.13 0.149% * 0.2008% (0.37 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 47 8.38 +/- 0.55 0.056% * 0.2969% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 47 8.47 +/- 0.29 0.050% * 0.2436% (0.44 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 47 9.49 +/- 0.45 0.026% * 0.3194% (0.58 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 47 10.10 +/- 0.60 0.019% * 0.3131% (0.57 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 47 12.98 +/- 0.36 0.004% * 0.3244% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN ARG+ 47 12.51 +/- 0.17 0.005% * 0.2274% (0.41 0.02 0.02) = 0.000% QD1 LEU 7 - HN ARG+ 47 12.28 +/- 0.58 0.005% * 0.1484% (0.27 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 47 15.97 +/- 0.24 0.001% * 0.1484% (0.27 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 5.78, residual support = 45.5: QG1 VAL 82 - HN ARG+ 47 3.33 +/- 0.69 97.233% * 99.2348% (0.41 5.78 45.53) = 99.996% kept QD1 LEU 31 - HN ARG+ 47 7.54 +/- 0.57 1.235% * 0.1112% (0.13 0.02 0.02) = 0.001% QD1 ILE 79 - HN ARG+ 47 8.44 +/- 0.42 0.635% * 0.1246% (0.15 0.02 0.02) = 0.001% QG2 THR 10 - HN ARG+ 47 8.47 +/- 0.29 0.559% * 0.1413% (0.17 0.02 0.02) = 0.001% QD1 LEU 57 - HN ARG+ 47 9.86 +/- 0.71 0.264% * 0.1246% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 47 12.17 +/- 0.32 0.070% * 0.1389% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HN ARG+ 47 19.54 +/- 0.30 0.004% * 0.1246% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.92, residual support = 72.9: HG2 MET 46 - HN ARG+ 47 2.67 +/- 0.28 96.372% * 99.2709% (0.60 6.92 72.95) = 99.997% kept HB VAL 84 - HN ARG+ 47 5.01 +/- 0.36 2.905% * 0.0640% (0.13 0.02 47.39) = 0.002% HG2 GLN 49 - HN ARG+ 47 6.77 +/- 0.69 0.493% * 0.1627% (0.34 0.02 0.02) = 0.001% HB2 GLN 49 - HN ARG+ 47 7.63 +/- 0.42 0.216% * 0.0887% (0.19 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 47 12.99 +/- 1.06 0.010% * 0.2653% (0.56 0.02 0.02) = 0.000% HB3 TYR 22 - HN ARG+ 47 15.51 +/- 0.34 0.003% * 0.0503% (0.11 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 47 19.93 +/- 0.37 0.001% * 0.0980% (0.21 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 7.81, residual support = 202.9: O HA ARG+ 47 - HN ARG+ 47 2.89 +/- 0.01 99.951% * 99.0307% (0.56 7.81 202.95) = 100.000% kept HA LEU 61 - HN ARG+ 47 11.74 +/- 0.31 0.023% * 0.2748% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HN ARG+ 47 14.03 +/- 0.69 0.008% * 0.1556% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - HN ARG+ 47 14.15 +/- 0.51 0.007% * 0.1130% (0.25 0.02 0.02) = 0.000% HA SER 67 - HN ARG+ 47 17.74 +/- 0.35 0.002% * 0.2748% (0.60 0.02 0.02) = 0.000% HA MET 18 - HN ARG+ 47 15.58 +/- 0.39 0.004% * 0.1031% (0.23 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 47 15.30 +/- 0.44 0.005% * 0.0481% (0.11 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 1.8, residual support = 1.8: HA ASP- 83 - HN ARG+ 47 4.08 +/- 0.21 99.136% * 97.6789% (0.59 1.80 1.80) = 99.994% kept HA ILE 79 - HN ARG+ 47 9.93 +/- 0.20 0.508% * 0.8453% (0.46 0.02 0.02) = 0.004% HA THR 10 - HN ARG+ 47 10.50 +/- 0.18 0.352% * 0.4547% (0.25 0.02 0.02) = 0.002% HA ASP- 54 - HN ARG+ 47 21.67 +/- 0.19 0.005% * 1.0211% (0.56 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 4.16, residual support = 8.32: HA ALA 81 - HN ARG+ 47 3.78 +/- 0.19 99.989% * 99.2157% (0.29 4.16 8.32) = 100.000% kept HA TYR 22 - HN ARG+ 47 17.25 +/- 0.35 0.011% * 0.7843% (0.48 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.569, support = 7.56, residual support = 202.9: HG3 ARG+ 47 - HN ARG+ 47 4.65 +/- 0.06 84.873% * 98.1545% (0.57 7.56 202.95) = 99.971% kept HB3 LEU 35 - HN ARG+ 47 6.67 +/- 0.54 10.744% * 0.1775% (0.39 0.02 0.02) = 0.023% HB3 LEU 28 - HN ARG+ 47 10.70 +/- 1.22 0.737% * 0.2648% (0.58 0.02 0.02) = 0.002% QG2 THR 10 - HN ARG+ 47 8.47 +/- 0.29 2.407% * 0.0776% (0.17 0.02 0.02) = 0.002% HG LEU 28 - HN ARG+ 47 10.69 +/- 1.02 0.674% * 0.0847% (0.19 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN ARG+ 47 13.58 +/- 0.43 0.138% * 0.2648% (0.58 0.02 0.02) = 0.000% HB3 LEU 7 - HN ARG+ 47 13.63 +/- 0.29 0.135% * 0.2097% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.30 +/- 0.31 0.101% * 0.1760% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ARG+ 47 13.42 +/- 0.53 0.149% * 0.0684% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ARG+ 47 16.59 +/- 0.34 0.041% * 0.0847% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HN ARG+ 47 38.57 +/- 7.43 0.001% * 0.2596% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HN ARG+ 47 66.94 +/-11.07 0.000% * 0.1775% (0.39 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 6.66, residual support = 71.1: HN MET 46 - HN ARG+ 47 4.51 +/- 0.03 49.083% * 97.2080% (0.60 6.81 72.95) = 97.297% kept QE PHE 91 - HN ARG+ 47 4.76 +/- 1.54 50.687% * 2.6149% (0.09 1.19 3.79) = 2.703% kept HN ASP- 63 - HN ARG+ 47 11.68 +/- 0.31 0.170% * 0.0795% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HN ARG+ 47 14.02 +/- 0.62 0.059% * 0.0975% (0.21 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.445, support = 0.02, residual support = 0.02: QG2 THR 10 - HN ARG+ 47 8.47 +/- 0.29 33.087% * 41.3151% (0.60 0.02 0.02) = 60.711% kept QG2 THR 62 - HN ARG+ 47 7.71 +/- 0.58 57.695% * 11.5692% (0.17 0.02 0.02) = 29.645% kept QD2 LEU 71 - HN ARG+ 47 11.69 +/- 0.23 4.871% * 23.5578% (0.34 0.02 0.02) = 5.097% kept HB3 LEU 50 - HN ARG+ 47 11.87 +/- 0.18 4.346% * 23.5578% (0.34 0.02 0.02) = 4.547% kept Distance limit 5.31 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 7.95, residual support = 317.5: QD1 LEU 57 - HN LEU 57 4.18 +/- 0.11 97.475% * 98.8827% (0.77 7.95 317.55) = 99.996% kept QD1 ILE 79 - HN LEU 57 9.45 +/- 0.41 0.762% * 0.2486% (0.77 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 57 9.46 +/- 0.69 0.797% * 0.1028% (0.32 0.02 0.02) = 0.001% QG2 VAL 73 - HN LEU 57 11.91 +/- 0.28 0.187% * 0.2394% (0.74 0.02 0.02) = 0.000% QG1 VAL 82 - HN LEU 57 10.76 +/- 0.71 0.378% * 0.1178% (0.37 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 57 10.91 +/- 0.26 0.317% * 0.0715% (0.22 0.02 0.02) = 0.000% QD2 LEU 35 - HN LEU 57 13.81 +/- 0.58 0.078% * 0.0885% (0.27 0.02 0.02) = 0.000% QG2 VAL 4 - HN LEU 57 20.64 +/- 0.33 0.007% * 0.2486% (0.77 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.29, residual support = 317.5: O HB3 LEU 57 - HN LEU 57 2.75 +/- 0.05 99.925% * 98.9991% (0.88 8.29 317.55) = 100.000% kept QG2 THR 10 - HN LEU 57 9.46 +/- 0.69 0.068% * 0.1870% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 57 15.75 +/- 0.77 0.003% * 0.2325% (0.86 0.02 0.02) = 0.000% HG13 ILE 48 - HN LEU 57 15.37 +/- 0.39 0.003% * 0.0822% (0.30 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 21.94 +/- 0.44 0.000% * 0.1267% (0.47 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 57 48.84 +/- 8.37 0.000% * 0.2361% (0.87 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 69.55 +/-12.14 0.000% * 0.1364% (0.50 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.58, 8.61, 126.56 ppm): 10 chemical-shift based assignments, quality = 0.841, support = 8.7, residual support = 317.5: O HB2 LEU 57 - HN LEU 57 2.31 +/- 0.02 99.178% * 98.5177% (0.84 8.70 317.55) = 99.998% kept QD LYS+ 58 - HN LEU 57 7.25 +/- 1.12 0.410% * 0.2395% (0.89 0.02 191.75) = 0.001% HB3 LYS+ 58 - HN LEU 57 6.20 +/- 0.12 0.270% * 0.1070% (0.40 0.02 191.75) = 0.000% HB3 GLN 49 - HN LEU 57 7.08 +/- 0.68 0.139% * 0.1356% (0.50 0.02 55.42) = 0.000% HG2 ARG+ 47 - HN LEU 57 13.85 +/- 0.71 0.002% * 0.2390% (0.89 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 57 16.41 +/- 0.52 0.001% * 0.1260% (0.47 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 19.03 +/- 0.79 0.000% * 0.1074% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 57 21.59 +/- 0.88 0.000% * 0.2265% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 25.75 +/- 0.68 0.000% * 0.0666% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 61.43 +/-10.91 0.000% * 0.2347% (0.87 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 102 (4.41, 8.61, 126.56 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 8.51, residual support = 66.7: O HA GLN 56 - HN LEU 57 2.66 +/- 0.12 99.842% * 98.7574% (0.87 8.51 66.73) = 100.000% kept HA1 GLY 59 - HN LEU 57 7.84 +/- 0.10 0.156% * 0.2348% (0.88 0.02 144.89) = 0.000% HA ASP- 70 - HN LEU 57 19.26 +/- 0.26 0.001% * 0.1246% (0.47 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 24.38 +/- 0.56 0.000% * 0.2187% (0.82 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 57 23.25 +/- 0.36 0.000% * 0.1062% (0.40 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 39.97 +/- 3.30 0.000% * 0.1627% (0.61 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 57 49.64 +/- 6.37 0.000% * 0.1532% (0.58 0.02 0.02) = 0.000% HA SER 113 - HN LEU 57 63.48 +/-10.48 0.000% * 0.1897% (0.71 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 56.09 +/- 9.05 0.000% * 0.0527% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 8.06, residual support = 317.5: O HA LEU 57 - HN LEU 57 2.89 +/- 0.02 100.000% *100.0000% (0.61 8.06 317.55) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.92, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 6.82, residual support = 66.7: HB3 GLN 56 - HN LEU 57 3.22 +/- 0.41 99.980% * 98.9324% (0.89 6.82 66.73) = 100.000% kept QB GLU- 94 - HN LEU 57 18.03 +/- 0.92 0.005% * 0.2680% (0.82 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 57 15.90 +/- 0.17 0.009% * 0.1194% (0.37 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 57 20.17 +/- 1.07 0.003% * 0.2108% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 57 21.20 +/- 0.24 0.002% * 0.2425% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 57 23.07 +/- 0.32 0.001% * 0.1761% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 57 22.57 +/- 0.54 0.001% * 0.0508% (0.16 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 6.83, residual support = 142.7: QE PHE 51 - HN LEU 57 3.51 +/- 0.21 99.716% * 99.8285% (0.80 6.83 142.72) = 100.000% kept HD2 HIS 80 - HN LEU 57 9.64 +/- 0.63 0.284% * 0.1715% (0.47 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 8.15, residual support = 317.5: QD2 LEU 57 - HN LEU 57 4.15 +/- 0.02 100.000% *100.0000% (0.84 8.15 317.55) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 0.02, residual support = 66.7: HG3 GLN 56 - HN LEU 57 4.76 +/- 0.16 99.931% * 35.1955% (0.84 0.02 66.73) = 99.946% kept HB2 LEU 28 - HN LEU 57 17.58 +/- 0.72 0.041% * 36.8768% (0.88 0.02 0.02) = 0.043% HB2 LYS+ 34 - HN LEU 57 20.74 +/- 0.52 0.015% * 13.9639% (0.33 0.02 0.02) = 0.006% HB VAL 43 - HN LEU 57 21.54 +/- 1.04 0.013% * 13.9639% (0.33 0.02 0.02) = 0.005% Distance limit 4.27 A violated in 18 structures by 0.50 A, eliminated. Peak unassigned. Peak 109 (0.96, 8.61, 126.56 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 8.06, residual support = 317.5: HG LEU 57 - HN LEU 57 4.32 +/- 0.07 98.919% * 99.1141% (0.65 8.06 317.55) = 99.997% kept QG2 THR 10 - HN LEU 57 9.46 +/- 0.69 0.999% * 0.3264% (0.86 0.02 0.02) = 0.003% HG3 ARG+ 74 - HN LEU 57 16.18 +/- 1.07 0.040% * 0.2327% (0.61 0.02 0.02) = 0.000% QG2 VAL 43 - HN LEU 57 18.22 +/- 0.73 0.018% * 0.2327% (0.61 0.02 0.02) = 0.000% QG2 THR 41 - HN LEU 57 17.35 +/- 0.58 0.024% * 0.0942% (0.25 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 8.24, residual support = 142.7: QD PHE 51 - HN LEU 57 3.98 +/- 0.25 99.974% * 99.7004% (0.71 8.24 142.72) = 100.000% kept QD TYR 5 - HN LEU 57 15.97 +/- 0.23 0.026% * 0.2996% (0.88 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.54, residual support = 66.7: HG2 GLN 56 - HN LEU 57 4.33 +/- 0.49 100.000% *100.0000% (0.88 7.54 66.73) = 100.000% kept Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 5.99, residual support = 49.3: O HA ILE 48 - HN GLN 49 2.20 +/- 0.03 99.995% * 99.4427% (0.84 5.99 49.26) = 100.000% kept HA GLU- 19 - HN GLN 49 12.70 +/- 0.50 0.003% * 0.3626% (0.92 0.02 0.02) = 0.000% HA ASP- 6 - HN GLN 49 13.63 +/- 0.18 0.002% * 0.1946% (0.49 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.473, support = 6.65, residual support = 182.0: O HB2 GLN 49 - HN GLN 49 2.66 +/- 0.24 84.436% * 56.4797% (0.49 6.52 182.02) = 87.931% kept HG2 GLN 49 - HN GLN 49 3.58 +/- 0.31 15.335% * 42.6801% (0.32 7.60 182.02) = 12.068% kept HG2 MET 46 - HN GLN 49 7.76 +/- 0.55 0.183% * 0.2955% (0.84 0.02 0.02) = 0.001% HB VAL 84 - HN GLN 49 10.75 +/- 0.55 0.023% * 0.1354% (0.39 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLN 49 11.42 +/- 0.20 0.016% * 0.1124% (0.32 0.02 0.02) = 0.000% QG GLU- 94 - HN GLN 49 14.15 +/- 1.26 0.005% * 0.2392% (0.68 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLN 49 17.09 +/- 0.22 0.001% * 0.0577% (0.16 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.851, support = 5.89, residual support = 46.9: QG2 ILE 48 - HN GLN 49 2.63 +/- 0.23 71.580% * 86.0594% (0.89 5.94 49.26) = 94.768% kept QD1 ILE 79 - HN GLN 49 3.24 +/- 0.59 25.710% * 13.2113% (0.16 4.93 4.13) = 5.225% kept QD1 LEU 61 - HN GLN 49 6.04 +/- 1.04 1.520% * 0.1491% (0.46 0.02 0.64) = 0.003% QD2 LEU 35 - HN GLN 49 6.27 +/- 0.54 0.445% * 0.3003% (0.92 0.02 0.02) = 0.002% QG2 THR 10 - HN GLN 49 6.62 +/- 0.42 0.339% * 0.1254% (0.38 0.02 0.02) = 0.001% QD1 LEU 57 - HN GLN 49 6.92 +/- 0.49 0.255% * 0.0536% (0.16 0.02 55.42) = 0.000% QG2 VAL 73 - HN GLN 49 7.45 +/- 0.23 0.150% * 0.0473% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLN 49 16.04 +/- 0.20 0.001% * 0.0536% (0.16 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 7.56, residual support = 182.0: O HB3 GLN 49 - HN GLN 49 3.58 +/- 0.29 90.918% * 98.2399% (0.68 7.56 182.02) = 99.992% kept HB2 ARG+ 47 - HN GLN 49 6.37 +/- 0.84 4.802% * 0.0627% (0.16 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN GLN 49 6.81 +/- 0.60 2.487% * 0.0708% (0.19 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN GLN 49 7.93 +/- 0.20 0.835% * 0.1096% (0.29 0.02 0.02) = 0.001% HB VAL 73 - HN GLN 49 10.11 +/- 0.29 0.191% * 0.2026% (0.53 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLN 49 9.63 +/- 0.42 0.271% * 0.1105% (0.29 0.02 55.42) = 0.000% QD LYS+ 58 - HN GLN 49 9.35 +/- 0.55 0.317% * 0.0627% (0.16 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 49 12.02 +/- 0.51 0.070% * 0.2735% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLN 49 12.89 +/- 0.57 0.046% * 0.1105% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLN 49 13.34 +/- 0.43 0.036% * 0.1343% (0.35 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 49 16.23 +/- 0.40 0.011% * 0.3454% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLN 49 15.36 +/- 0.54 0.016% * 0.1883% (0.49 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 49 54.60 +/- 9.96 0.000% * 0.0892% (0.23 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.886, support = 7.01, residual support = 29.3: HA ALA 81 - HN GLN 49 4.03 +/- 0.23 71.691% * 66.9101% (0.94 7.29 20.66) = 83.748% kept HA LEU 50 - HN GLN 49 4.72 +/- 0.08 28.267% * 32.9307% (0.61 5.55 73.98) = 16.252% kept HA TYR 22 - HN GLN 49 13.98 +/- 0.22 0.042% * 0.1592% (0.82 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 2.78, residual support = 4.13: HA ILE 79 - HN GLN 49 3.75 +/- 0.12 98.994% * 97.7976% (0.82 2.78 4.13) = 99.993% kept HA THR 10 - HN GLN 49 8.97 +/- 0.26 0.553% * 0.8101% (0.94 0.02 0.02) = 0.005% HA ASN 12 - HN GLN 49 10.62 +/- 0.49 0.201% * 0.5577% (0.65 0.02 0.02) = 0.001% HA ASP- 83 - HN GLN 49 10.35 +/- 0.24 0.233% * 0.2769% (0.32 0.02 0.02) = 0.001% HA ASP- 54 - HN GLN 49 15.64 +/- 0.13 0.019% * 0.5577% (0.65 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 7.45, residual support = 174.2: HG3 GLN 49 - HN GLN 49 4.38 +/- 0.22 71.134% * 78.4714% (0.94 7.66 182.02) = 95.624% kept HB ILE 79 - HN GLN 49 5.88 +/- 0.13 12.458% * 20.4170% (0.61 3.07 4.13) = 4.357% kept HG3 GLU- 60 - HN GLN 49 5.89 +/- 0.45 13.390% * 0.0634% (0.29 0.02 7.91) = 0.015% QB MET 18 - HN GLN 49 10.32 +/- 0.27 0.424% * 0.1645% (0.75 0.02 0.02) = 0.001% HB2 LEU 31 - HN GLN 49 8.77 +/- 0.51 1.188% * 0.0571% (0.26 0.02 0.02) = 0.001% HG3 MET 46 - HN GLN 49 9.29 +/- 0.59 0.880% * 0.0360% (0.16 0.02 0.02) = 0.001% HB VAL 38 - HN GLN 49 10.93 +/- 0.44 0.304% * 0.0571% (0.26 0.02 0.02) = 0.000% QG MET 96 - HN GLN 49 15.53 +/- 1.90 0.056% * 0.1983% (0.91 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLN 49 12.43 +/- 0.42 0.140% * 0.0634% (0.29 0.02 0.02) = 0.000% HB VAL 97 - HN GLN 49 18.88 +/- 1.95 0.015% * 0.1897% (0.87 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLN 49 20.36 +/- 2.45 0.010% * 0.1329% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLN 49 58.27 +/- 9.90 0.000% * 0.1492% (0.68 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.71, residual support = 110.0: HB2 HIS 80 - HN GLN 49 3.21 +/- 0.21 99.484% * 99.4850% (0.92 6.71 109.98) = 99.999% kept QB TYR 77 - HN GLN 49 7.89 +/- 0.15 0.491% * 0.2197% (0.68 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN GLN 49 15.82 +/- 0.81 0.008% * 0.2423% (0.75 0.02 0.02) = 0.000% HA ARG+ 74 - HN GLN 49 13.78 +/- 0.27 0.017% * 0.0530% (0.16 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.816, support = 6.39, residual support = 97.3: HD2 HIS 80 - HN GLN 49 4.39 +/- 0.53 59.417% * 82.7585% (0.87 6.91 109.98) = 87.543% kept QE PHE 51 - HN GLN 49 4.73 +/- 0.53 40.583% * 17.2415% (0.46 2.73 7.82) = 12.457% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.743, support = 3.8, residual support = 43.2: HG LEU 50 - HN GLN 49 7.00 +/- 0.12 13.710% * 73.8929% (0.93 5.01 73.98) = 56.137% kept HG13 ILE 79 - HN GLN 49 5.95 +/- 0.44 37.052% * 20.1567% (0.53 2.39 4.13) = 41.384% kept HB3 LEU 61 - HN GLN 49 7.77 +/- 0.33 7.568% * 4.9673% (0.53 0.59 0.64) = 2.083% HG LEU 31 - HN GLN 49 7.32 +/- 0.56 11.906% * 0.2917% (0.92 0.02 0.02) = 0.192% QG2 THR 10 - HN GLN 49 6.62 +/- 0.42 20.442% * 0.1502% (0.47 0.02 0.02) = 0.170% HB3 LYS+ 58 - HN GLN 49 7.93 +/- 0.20 6.584% * 0.0601% (0.19 0.02 0.02) = 0.022% HB3 LEU 31 - HN GLN 49 9.41 +/- 0.57 2.497% * 0.0742% (0.23 0.02 0.02) = 0.010% QG LYS+ 21 - HN GLN 49 13.96 +/- 0.21 0.218% * 0.0459% (0.15 0.02 0.02) = 0.001% QG LYS+ 99 - HN GLN 49 21.30 +/- 2.46 0.023% * 0.1685% (0.53 0.02 0.02) = 0.000% QB ALA 116 - HN GLN 49 53.56 +/- 9.06 0.000% * 0.1925% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 0.0195, residual support = 0.104: HA ARG+ 47 - HN GLN 49 6.04 +/- 0.13 81.103% * 20.9903% (0.92 0.02 0.02) = 83.997% kept HA LEU 61 - HN GLN 49 7.98 +/- 0.18 15.435% * 17.8868% (0.79 0.02 0.64) = 13.622% kept HA PRO 17 - HN GLN 49 11.89 +/- 0.65 1.467% * 19.2050% (0.84 0.02 0.02) = 1.391% HA ASP- 15 - HN GLN 49 14.26 +/- 0.87 0.508% * 16.3654% (0.72 0.02 0.02) = 0.410% HA SER 67 - HN GLN 49 14.43 +/- 0.31 0.441% * 17.8868% (0.79 0.02 0.02) = 0.389% HA THR 42 - HN GLN 49 14.41 +/- 0.27 0.443% * 4.7676% (0.21 0.02 0.02) = 0.104% HA MET 18 - HN GLN 49 13.68 +/- 0.22 0.602% * 2.8981% (0.13 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 14 structures by 0.36 A, eliminated. Peak unassigned. Peak 129 (0.63, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 3.87, residual support = 19.9: O QB ALA 24 - HN ALA 24 2.14 +/- 0.03 98.204% * 30.6380% (0.48 3.74 19.28) = 96.061% kept QG1 VAL 4 - HN ALA 24 4.20 +/- 0.14 1.783% * 69.1899% (0.57 7.07 34.81) = 3.939% kept QD1 LEU 31 - HN ALA 24 9.96 +/- 0.58 0.011% * 0.0545% (0.16 0.02 0.02) = 0.000% QD1 ILE 48 - HN ALA 24 13.50 +/- 0.41 0.002% * 0.0806% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.40 +/- 0.15 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 3.84, residual support = 14.9: O HA PRO 23 - HN ALA 24 2.24 +/- 0.03 99.995% * 96.9894% (0.57 3.84 14.90) = 100.000% kept HA LYS+ 20 - HN ALA 24 12.48 +/- 0.09 0.003% * 0.4820% (0.54 0.02 0.02) = 0.000% HA TYR 100 - HN ALA 24 24.99 +/- 4.80 0.000% * 0.2480% (0.28 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 18.46 +/- 0.19 0.000% * 0.1270% (0.14 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 21.49 +/- 0.37 0.000% * 0.2885% (0.33 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 23.62 +/- 0.30 0.000% * 0.4703% (0.53 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 20.44 +/- 1.39 0.000% * 0.1573% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 21.83 +/- 0.44 0.000% * 0.2095% (0.24 0.02 0.02) = 0.000% HA THR 41 - HN ALA 24 25.47 +/- 0.29 0.000% * 0.4820% (0.54 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 25.66 +/- 1.49 0.000% * 0.4569% (0.52 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 26.49 +/- 0.38 0.000% * 0.0892% (0.10 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 3.46, residual support = 19.3: O HA ALA 24 - HN ALA 24 2.82 +/- 0.03 95.913% * 98.9216% (0.57 3.46 19.28) = 99.994% kept HA2 GLY 25 - HN ALA 24 4.79 +/- 0.08 4.082% * 0.1425% (0.14 0.02 25.55) = 0.006% HA LYS+ 32 - HN ALA 24 14.53 +/- 0.35 0.005% * 0.3696% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN ALA 24 23.72 +/- 0.76 0.000% * 0.5663% (0.57 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 132 (4.37, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.564, support = 7.24, residual support = 34.8: HA VAL 4 - HN ALA 24 2.31 +/- 0.34 99.494% * 98.9051% (0.56 7.24 34.81) = 99.999% kept HB2 SER 67 - HN ALA 24 6.73 +/- 0.36 0.242% * 0.2419% (0.50 0.02 0.02) = 0.001% HA LYS+ 69 - HN ALA 24 6.68 +/- 0.18 0.231% * 0.0430% (0.09 0.02 39.52) = 0.000% HA ASP- 70 - HN ALA 24 10.44 +/- 0.09 0.016% * 0.0695% (0.14 0.02 6.90) = 0.000% HA LYS+ 66 - HN ALA 24 11.71 +/- 0.11 0.008% * 0.0552% (0.11 0.02 0.02) = 0.000% HA ALA 65 - HN ALA 24 14.38 +/- 0.17 0.002% * 0.1692% (0.35 0.02 0.02) = 0.000% HA ASP- 30 - HN ALA 24 12.96 +/- 0.19 0.004% * 0.0861% (0.18 0.02 0.02) = 0.000% HA ASN 29 - HN ALA 24 14.91 +/- 0.25 0.002% * 0.0695% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN ALA 24 18.88 +/- 0.34 0.000% * 0.2025% (0.42 0.02 0.02) = 0.000% HA ARG+ 110 - HN ALA 24 44.09 +/-10.85 0.000% * 0.1579% (0.33 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 7.29, residual support = 57.2: T HN TYR 5 - HN ALA 24 3.76 +/- 0.22 99.975% * 99.6866% (0.55 7.29 57.15) = 100.000% kept HN THR 62 - HN ALA 24 16.04 +/- 0.34 0.018% * 0.0967% (0.20 0.02 0.02) = 0.000% HN MET 18 - HN ALA 24 18.55 +/- 0.50 0.007% * 0.2167% (0.44 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.163, support = 0.0198, residual support = 12.4: HG3 PRO 23 - HN ALA 24 5.12 +/- 0.06 96.486% * 4.2071% (0.09 0.02 14.90) = 83.004% kept HB2 LEU 71 - HN ALA 24 9.20 +/- 0.14 2.887% * 26.7269% (0.56 0.02 0.02) = 15.776% kept HB2 LYS+ 66 - HN ALA 24 12.81 +/- 0.55 0.414% * 6.0705% (0.13 0.02 0.02) = 0.514% HB3 GLU- 19 - HN ALA 24 16.23 +/- 0.21 0.095% * 25.7933% (0.54 0.02 0.02) = 0.503% HB2 MET 46 - HN ALA 24 19.56 +/- 0.77 0.032% * 10.2335% (0.22 0.02 0.02) = 0.067% QB GLU- 94 - HN ALA 24 19.62 +/- 0.95 0.032% * 8.4158% (0.18 0.02 0.02) = 0.055% HB3 GLN 56 - HN ALA 24 21.65 +/- 0.47 0.017% * 14.3457% (0.30 0.02 0.02) = 0.050% HB3 GLU- 36 - HN ALA 24 19.14 +/- 0.74 0.037% * 4.2071% (0.09 0.02 0.02) = 0.032% Distance limit 4.50 A violated in 20 structures by 0.59 A, eliminated. Peak unassigned. Peak 136 (1.77, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 5.07, residual support = 45.7: QB GLU- 3 - HN ALA 24 3.55 +/- 0.41 98.436% * 97.4931% (0.39 5.07 45.72) = 99.996% kept QD1 LEU 71 - HN ALA 24 7.65 +/- 0.10 1.185% * 0.2511% (0.26 0.02 0.02) = 0.003% HB3 LYS+ 66 - HN ALA 24 11.86 +/- 0.32 0.086% * 0.5169% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ALA 24 12.50 +/- 0.49 0.063% * 0.5297% (0.54 0.02 0.02) = 0.000% HB3 LEU 71 - HN ALA 24 10.90 +/- 0.15 0.143% * 0.1108% (0.11 0.02 0.02) = 0.000% HB2 LEU 61 - HN ALA 24 14.68 +/- 0.27 0.024% * 0.5600% (0.57 0.02 0.02) = 0.000% QB ARG+ 78 - HN ALA 24 14.41 +/- 0.23 0.027% * 0.2102% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ALA 24 13.74 +/- 0.51 0.036% * 0.0981% (0.10 0.02 0.02) = 0.000% QB LYS+ 109 - HN ALA 24 37.22 +/- 8.65 0.000% * 0.2302% (0.24 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN ALA 24 19.47 +/- 0.57 74.347% * 45.7878% (0.24 0.02 0.02) = 70.996% kept HG2 GLN 56 - HN ALA 24 23.37 +/- 1.19 25.653% * 54.2122% (0.28 0.02 0.02) = 29.004% kept Distance limit 4.52 A violated in 20 structures by 13.99 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 0.02, residual support = 0.02: HN GLY 53 - HN ALA 24 18.02 +/- 0.51 65.763% * 41.7713% (0.44 0.02 0.02) = 62.921% kept HN VAL 97 - HN ALA 24 20.33 +/- 1.88 34.115% * 47.4120% (0.50 0.02 0.02) = 37.049% kept HN LYS+ 118 - HN ALA 24 65.04 +/-13.25 0.122% * 10.8168% (0.11 0.02 0.02) = 0.030% Distance limit 4.81 A violated in 20 structures by 11.96 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.413, support = 5.35, residual support = 44.4: HA GLU- 3 - HN ALA 24 4.70 +/- 0.12 77.224% * 81.7713% (0.42 5.46 45.72) = 97.113% kept HA THR 2 - HN ALA 24 6.46 +/- 0.24 11.819% * 15.7271% (0.28 1.57 0.02) = 2.859% kept HB THR 2 - HN ALA 24 8.12 +/- 0.68 3.266% * 0.3979% (0.55 0.02 0.02) = 0.020% HA MET 26 - HN ALA 24 6.95 +/- 0.05 7.404% * 0.0636% (0.09 0.02 25.82) = 0.007% HA1 GLY 76 - HN ALA 24 12.28 +/- 0.45 0.255% * 0.1849% (0.26 0.02 0.02) = 0.001% HA LYS+ 99 - HN ALA 24 23.55 +/- 3.61 0.011% * 0.3979% (0.55 0.02 0.02) = 0.000% HA LYS+ 92 - HN ALA 24 25.60 +/- 0.57 0.003% * 0.3979% (0.55 0.02 0.02) = 0.000% HA GLU- 101 - HN ALA 24 25.86 +/- 5.18 0.007% * 0.1695% (0.24 0.02 0.02) = 0.000% HB THR 85 - HN ALA 24 26.51 +/- 0.91 0.002% * 0.3900% (0.54 0.02 0.02) = 0.000% HA GLU- 94 - HN ALA 24 22.46 +/- 0.42 0.007% * 0.0636% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN ALA 24 28.12 +/- 0.56 0.002% * 0.0918% (0.13 0.02 0.02) = 0.000% HA ALA 116 - HN ALA 24 60.20 +/-12.86 0.000% * 0.3444% (0.48 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 4.65, residual support = 57.2: QE TYR 5 - HN ALA 24 4.74 +/- 0.19 100.000% *100.0000% (0.52 4.65 57.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 5.74, residual support = 25.8: HN MET 26 - HN ALA 24 4.26 +/- 0.04 99.994% * 99.4588% (0.57 5.74 25.82) = 100.000% kept HE21 GLN 49 - HN ALA 24 21.44 +/- 0.45 0.006% * 0.2517% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HN ALA 24 65.56 +/-14.03 0.000% * 0.2895% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.573, support = 3.75, residual support = 43.0: HB3 LEU 68 - HN ALA 24 5.32 +/- 0.61 68.125% * 84.7667% (0.57 3.97 46.07) = 93.306% kept QG2 THR 2 - HN ALA 24 6.25 +/- 0.57 30.889% * 13.4025% (0.56 0.64 0.02) = 6.689% kept HB3 LYS+ 20 - HN ALA 24 11.63 +/- 0.16 0.601% * 0.3835% (0.52 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN ALA 24 16.73 +/- 0.65 0.070% * 0.4266% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 24 14.35 +/- 0.16 0.170% * 0.1320% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.40 +/- 0.15 0.053% * 0.3697% (0.50 0.02 0.02) = 0.000% QG2 THR 14 - HN ALA 24 19.53 +/- 1.13 0.028% * 0.4238% (0.57 0.02 0.02) = 0.000% QG2 THR 11 - HN ALA 24 16.87 +/- 0.23 0.065% * 0.0952% (0.13 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 4.3, residual support = 33.1: O HA THR 2 - HN GLU- 3 2.16 +/- 0.01 68.930% * 50.6781% (0.50 3.86 21.87) = 70.980% kept O HA GLU- 3 - HN GLU- 3 2.52 +/- 0.27 30.206% * 47.2722% (0.33 5.37 60.43) = 29.014% kept HB THR 2 - HN GLU- 3 4.55 +/- 0.20 0.864% * 0.3586% (0.68 0.02 21.87) = 0.006% HA1 GLY 76 - HN GLU- 3 14.07 +/- 0.37 0.001% * 0.2485% (0.47 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 27.08 +/- 4.02 0.000% * 0.3586% (0.68 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 30.35 +/- 0.59 0.000% * 0.3586% (0.68 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 28.83 +/- 5.99 0.000% * 0.0806% (0.15 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 30.83 +/- 1.22 0.000% * 0.2765% (0.52 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 32.54 +/- 0.90 0.000% * 0.1488% (0.28 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 60.40 +/-14.41 0.000% * 0.2195% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.68, residual support = 21.9: QG2 THR 2 - HN GLU- 3 3.23 +/- 0.35 99.835% * 96.9437% (0.68 3.68 21.87) = 99.999% kept HB3 LEU 68 - HN GLU- 3 9.96 +/- 0.78 0.134% * 0.4904% (0.63 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 3 14.41 +/- 0.40 0.015% * 0.5265% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 3 16.64 +/- 0.43 0.006% * 0.2586% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLU- 3 20.13 +/- 0.78 0.002% * 0.4904% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 20.33 +/- 0.22 0.002% * 0.4651% (0.60 0.02 0.02) = 0.000% QG2 THR 14 - HN GLU- 3 22.20 +/- 1.11 0.001% * 0.5207% (0.67 0.02 0.02) = 0.000% QG2 THR 11 - HN GLU- 3 19.81 +/- 0.33 0.002% * 0.1994% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 3 19.06 +/- 0.68 0.003% * 0.1051% (0.13 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.79, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.612, support = 5.32, residual support = 60.4: O QB GLU- 3 - HN GLU- 3 3.08 +/- 0.08 99.979% * 99.0361% (0.61 5.32 60.43) = 100.000% kept HD2 LYS+ 20 - HN GLU- 3 14.56 +/- 0.68 0.009% * 0.2516% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 3 15.80 +/- 0.58 0.006% * 0.2684% (0.44 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 3 19.45 +/- 0.43 0.002% * 0.1706% (0.28 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 18.34 +/- 0.82 0.002% * 0.0727% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 20.26 +/- 0.88 0.001% * 0.0727% (0.12 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 23.80 +/- 0.73 0.000% * 0.1281% (0.21 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLU- 3 21.55 +/- 0.39 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.24 A violated in 20 structures by 17.30 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 5 chemical-shift based assignments, quality = 0.332, support = 4.53, residual support = 38.6: QB ALA 24 - HN GLU- 3 4.86 +/- 0.23 59.586% * 42.2686% (0.23 5.25 45.72) = 52.396% kept QG1 VAL 4 - HN GLU- 3 5.20 +/- 0.24 40.250% * 56.8485% (0.44 3.73 30.78) = 47.602% kept QD1 LEU 31 - HN GLU- 3 13.69 +/- 0.69 0.121% * 0.3606% (0.52 0.02 0.02) = 0.001% QD1 ILE 48 - HN GLU- 3 17.20 +/- 0.61 0.031% * 0.4231% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 20.33 +/- 0.22 0.011% * 0.0992% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 13 chemical-shift based assignments, quality = 0.676, support = 4.68, residual support = 60.4: HG2 GLU- 3 - HN GLU- 3 4.19 +/- 0.67 94.016% * 96.7006% (0.68 4.68 60.43) = 99.985% kept HG2 PRO 23 - HN GLU- 3 7.61 +/- 0.55 3.705% * 0.1286% (0.21 0.02 2.66) = 0.005% HB2 LEU 68 - HN GLU- 3 9.72 +/- 0.76 0.889% * 0.3736% (0.61 0.02 0.02) = 0.004% HB2 MET 26 - HN GLU- 3 9.68 +/- 0.54 0.823% * 0.4020% (0.66 0.02 0.02) = 0.004% HG LEU 68 - HN GLU- 3 10.68 +/- 1.03 0.504% * 0.4020% (0.66 0.02 0.02) = 0.002% HG3 GLU- 19 - HN GLU- 3 17.54 +/- 0.47 0.022% * 0.3736% (0.61 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 3 22.96 +/- 4.35 0.011% * 0.3025% (0.50 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 3 25.60 +/- 5.72 0.008% * 0.3335% (0.55 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 3 24.70 +/- 0.77 0.003% * 0.3025% (0.50 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 3 22.84 +/- 0.98 0.005% * 0.1421% (0.23 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 3 20.38 +/- 0.54 0.009% * 0.0729% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 3 27.35 +/- 0.67 0.002% * 0.4020% (0.66 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 3 23.95 +/- 0.34 0.003% * 0.0643% (0.11 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.04 A, kept. Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 0.0199, residual support = 3.05: HA1 GLY 25 - HN GLU- 3 8.58 +/- 0.45 99.005% * 25.5090% (0.68 0.02 3.07) = 99.421% kept HA THR 106 - HN GLU- 3 37.02 +/-10.25 0.456% * 14.4741% (0.39 0.02 0.02) = 0.260% HB THR 106 - HN GLU- 3 37.05 +/-10.49 0.386% * 15.5064% (0.41 0.02 0.02) = 0.236% HB2 SER 45 - HN GLU- 3 29.19 +/- 0.67 0.065% * 22.9281% (0.61 0.02 0.02) = 0.059% HA1 GLY 40 - HN GLU- 3 27.91 +/- 0.61 0.086% * 7.1082% (0.19 0.02 0.02) = 0.024% HA LYS+ 120 - HN GLU- 3 71.75 +/-15.07 0.001% * 14.4741% (0.39 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 20 structures by 4.23 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 3.54, residual support = 30.8: HA VAL 4 - HN GLU- 3 4.47 +/- 0.36 98.550% * 96.9767% (0.50 3.54 30.78) = 99.992% kept HB2 SER 67 - HN GLU- 3 10.45 +/- 0.42 0.635% * 0.7524% (0.68 0.02 0.02) = 0.005% HA LYS+ 69 - HN GLU- 3 10.27 +/- 0.31 0.716% * 0.3100% (0.28 0.02 0.02) = 0.002% HA LYS+ 66 - HN GLU- 3 15.63 +/- 0.37 0.057% * 0.3670% (0.33 0.02 0.02) = 0.000% HA ALA 65 - HN GLU- 3 18.55 +/- 0.51 0.020% * 0.6961% (0.63 0.02 0.02) = 0.000% HA ASN 29 - HN GLU- 3 19.35 +/- 0.57 0.015% * 0.4269% (0.39 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLU- 3 22.74 +/- 0.40 0.006% * 0.2830% (0.26 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 3 44.85 +/-12.38 0.001% * 0.1880% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 64.39 +/-10.93 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 58.89 A, eliminated. Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 11 chemical-shift based assignments, quality = 0.119, support = 1.0, residual support = 4.54: O QB ALA 116 - HN ALA 116 2.55 +/- 0.24 100.000% * 89.1090% (0.12 1.00 4.54) = 100.000% kept QG LYS+ 99 - HN ALA 116 43.57 +/- 4.46 0.000% * 1.7981% (0.12 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 116 53.68 +/-11.69 0.000% * 1.2351% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 116 54.60 +/-11.01 0.000% * 0.8275% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 116 58.27 +/-10.53 0.000% * 1.5019% (0.10 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 62.62 +/-11.53 0.000% * 1.7981% (0.12 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 56.41 +/- 8.38 0.000% * 0.6748% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 59.43 +/-10.67 0.000% * 0.8061% (0.05 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 65.23 +/-11.57 0.000% * 1.1632% (0.08 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 59.98 +/-10.01 0.000% * 0.6133% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 116 67.47 +/-11.63 0.000% * 0.4727% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.78, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 6.45, residual support = 165.7: QD1 LEU 61 - HN LEU 61 3.28 +/- 0.47 87.534% * 35.5836% (0.15 7.24 200.89) = 79.985% kept QD2 LEU 28 - HN LEU 61 4.72 +/- 0.37 12.237% * 63.6869% (0.61 3.30 24.98) = 20.013% kept QD2 LEU 7 - HN LEU 61 9.88 +/- 0.50 0.147% * 0.4288% (0.67 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 61 10.95 +/- 0.47 0.082% * 0.3007% (0.47 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 5.49, residual support = 36.9: O HA GLU- 60 - HN LEU 61 2.22 +/- 0.02 99.927% * 99.1556% (0.50 5.49 36.93) = 100.000% kept HA ILE 79 - HN LEU 61 7.46 +/- 0.19 0.071% * 0.1420% (0.20 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 61 13.29 +/- 0.25 0.002% * 0.4631% (0.64 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 61 17.37 +/- 0.16 0.000% * 0.2394% (0.33 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.82, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.423, support = 0.02, residual support = 5.31: HB2 LEU 50 - HN LEU 61 6.00 +/- 0.19 85.774% * 9.8197% (0.33 0.02 7.02) = 75.625% kept HG2 LYS+ 32 - HN LEU 61 9.51 +/- 0.78 6.253% * 12.7355% (0.43 0.02 0.02) = 7.150% kept HB3 MET 46 - HN LEU 61 10.58 +/- 0.59 3.058% * 25.9327% (0.87 0.02 0.02) = 7.121% kept HG LEU 35 - HN LEU 61 10.87 +/- 0.82 2.798% * 23.4649% (0.79 0.02 0.02) = 5.894% kept HB2 LEU 35 - HN LEU 61 11.35 +/- 0.54 1.969% * 23.4649% (0.79 0.02 0.02) = 4.149% kept QB GLU- 3 - HN LEU 61 17.35 +/- 0.37 0.148% * 4.5822% (0.15 0.02 0.02) = 0.061% Distance limit 3.98 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.68, residual support = 36.9: HG2 GLU- 60 - HN LEU 61 3.69 +/- 0.30 100.000% *100.0000% (0.87 6.68 36.93) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 7.96, residual support = 200.9: HG LEU 61 - HN LEU 61 3.46 +/- 0.59 95.727% * 98.4731% (0.71 7.96 200.89) = 99.995% kept HB3 LYS+ 58 - HN LEU 61 7.64 +/- 0.20 1.110% * 0.1821% (0.52 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN LEU 61 7.15 +/- 0.85 1.858% * 0.0688% (0.20 0.02 0.02) = 0.001% QD LYS+ 58 - HN LEU 61 8.12 +/- 0.67 0.866% * 0.0771% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN LEU 61 9.38 +/- 0.29 0.335% * 0.1386% (0.40 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 61 13.59 +/- 0.54 0.035% * 0.2854% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LEU 61 14.76 +/- 0.31 0.022% * 0.2773% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 61 13.68 +/- 0.98 0.036% * 0.1271% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LEU 61 16.86 +/- 0.74 0.010% * 0.2475% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 61 54.55 +/- 9.19 0.000% * 0.0541% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 61 63.91 +/-10.12 0.000% * 0.0688% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 7.96, residual support = 200.9: O HB3 LEU 61 - HN LEU 61 3.53 +/- 0.01 96.726% * 99.2557% (0.87 7.96 200.89) = 99.996% kept HG LEU 50 - HN LEU 61 7.62 +/- 0.24 0.985% * 0.1544% (0.54 0.02 7.02) = 0.002% HG LEU 31 - HN LEU 61 8.52 +/- 0.55 0.535% * 0.2038% (0.71 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 61 7.64 +/- 0.20 0.963% * 0.0408% (0.14 0.02 0.02) = 0.000% HG13 ILE 79 - HN LEU 61 8.31 +/- 0.57 0.653% * 0.0393% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 61 10.95 +/- 0.47 0.113% * 0.1379% (0.48 0.02 0.02) = 0.000% QG2 THR 85 - HN LEU 61 14.53 +/- 0.41 0.020% * 0.0786% (0.27 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 61 19.70 +/- 1.91 0.004% * 0.0393% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 53.52 +/- 8.34 0.000% * 0.0504% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.333, support = 7.78, residual support = 60.4: QG2 THR 62 - HN LEU 61 3.18 +/- 0.11 87.778% * 73.3566% (0.33 7.97 62.22) = 96.638% kept HB3 LEU 50 - HN LEU 61 4.72 +/- 0.20 8.636% * 25.8495% (0.40 2.35 7.02) = 3.350% kept QD2 LEU 71 - HN LEU 61 5.52 +/- 0.27 3.531% * 0.2200% (0.40 0.02 0.27) = 0.012% QG2 THR 10 - HN LEU 61 10.95 +/- 0.47 0.055% * 0.4880% (0.88 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 61 32.82 +/- 4.76 0.000% * 0.0859% (0.15 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 5.18, residual support = 25.8: T HN ILE 48 - HN LEU 61 4.85 +/- 0.23 99.865% * 99.9400% (0.87 5.18 25.80) = 100.000% kept HN ILE 9 - HN LEU 61 14.66 +/- 0.17 0.135% * 0.0600% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 12 chemical-shift based assignments, quality = 0.245, support = 3.12, residual support = 25.8: HB ILE 48 - HN LEU 61 3.89 +/- 0.19 99.189% * 82.8244% (0.25 3.12 25.80) = 99.982% kept HG LEU 68 - HN LEU 61 10.80 +/- 1.16 0.284% * 1.9099% (0.88 0.02 0.02) = 0.007% QG GLU- 89 - HN LEU 61 11.10 +/- 0.67 0.206% * 1.9099% (0.88 0.02 0.02) = 0.005% HB2 LEU 68 - HN LEU 61 11.40 +/- 0.89 0.178% * 1.8721% (0.87 0.02 0.02) = 0.004% HB2 MET 26 - HN LEU 61 14.30 +/- 0.79 0.042% * 1.9099% (0.88 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 61 14.75 +/- 0.39 0.035% * 0.9297% (0.43 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 61 16.98 +/- 1.87 0.019% * 1.6567% (0.77 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 61 16.74 +/- 0.42 0.016% * 1.0813% (0.50 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 61 18.78 +/- 0.97 0.009% * 1.8930% (0.87 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 61 19.66 +/- 0.70 0.006% * 1.8721% (0.87 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 61 21.74 +/- 2.36 0.004% * 1.7631% (0.81 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 61 17.60 +/- 0.32 0.012% * 0.3780% (0.17 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.69, support = 0.0196, residual support = 0.609: HG3 GLN 49 - HN LEU 61 4.95 +/- 0.69 92.292% * 14.6511% (0.71 0.02 0.64) = 95.054% kept HB2 LEU 31 - HN LEU 61 9.00 +/- 0.54 3.401% * 12.5684% (0.61 0.02 0.02) = 3.005% kept HB ILE 79 - HN LEU 61 9.47 +/- 0.29 2.509% * 4.5624% (0.22 0.02 0.02) = 0.805% QG MET 96 - HN LEU 61 13.08 +/- 1.36 0.479% * 11.0977% (0.54 0.02 0.02) = 0.374% HB2 GLN 56 - HN LEU 61 13.37 +/- 0.37 0.299% * 13.2864% (0.64 0.02 0.02) = 0.280% HB VAL 43 - HN LEU 61 12.75 +/- 1.18 0.517% * 4.5624% (0.22 0.02 0.02) = 0.166% HB VAL 38 - HN LEU 61 15.14 +/- 0.34 0.139% * 12.5684% (0.61 0.02 0.02) = 0.123% HB VAL 97 - HN LEU 61 16.00 +/- 1.56 0.144% * 9.6265% (0.46 0.02 0.02) = 0.097% QB MET 18 - HN LEU 61 14.75 +/- 0.27 0.164% * 6.8671% (0.33 0.02 0.02) = 0.079% QB LYS+ 99 - HN LEU 61 18.57 +/- 1.98 0.055% * 4.5624% (0.22 0.02 0.02) = 0.018% HB VAL 114 - HN LEU 61 58.19 +/- 9.00 0.000% * 5.6473% (0.27 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 14 structures by 0.75 A, eliminated. Peak unassigned. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 5.14, residual support = 25.0: QD1 LEU 28 - HN LEU 61 3.99 +/- 0.34 100.000% *100.0000% (0.50 5.14 24.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 8.83, residual support = 62.2: HN THR 62 - HN LEU 61 3.29 +/- 0.16 99.914% * 99.5616% (0.43 8.83 62.22) = 100.000% kept HN ARG+ 78 - HN LEU 61 10.73 +/- 0.17 0.086% * 0.4384% (0.84 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 5.76, residual support = 48.4: O HA ASP- 6 - HN LEU 7 2.26 +/- 0.00 99.634% * 99.3502% (0.92 5.76 48.40) = 99.999% kept HA GLU- 19 - HN LEU 7 5.79 +/- 0.23 0.362% * 0.3047% (0.81 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 7 12.17 +/- 0.25 0.004% * 0.3451% (0.92 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 174 (1.66, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 7.74, residual support = 191.1: O HB2 LEU 7 - HN LEU 7 2.82 +/- 0.06 72.769% * 49.3359% (0.84 7.96 191.08) = 72.500% kept HG LEU 7 - HN LEU 7 3.62 +/- 0.74 27.186% * 50.0904% (0.95 7.15 191.08) = 27.500% kept HG2 LYS+ 34 - HN LEU 7 9.84 +/- 0.51 0.043% * 0.0250% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 7 17.14 +/- 0.86 0.002% * 0.0441% (0.30 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 7 24.24 +/- 3.33 0.000% * 0.1417% (0.96 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 22.44 +/- 1.49 0.000% * 0.0641% (0.43 0.02 0.02) = 0.000% QB LYS+ 118 - HN LEU 7 60.95 +/-11.98 0.000% * 0.1426% (0.97 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 64.89 +/-11.84 0.000% * 0.0867% (0.59 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 68.24 +/-12.52 0.000% * 0.0696% (0.47 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.34, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.361, support = 6.67, residual support = 149.6: O HB3 LEU 7 - HN LEU 7 3.79 +/- 0.02 77.038% * 29.9339% (0.27 7.29 191.08) = 75.497% kept HB2 LYS+ 20 - HN LEU 7 5.23 +/- 0.24 11.658% * 46.8696% (0.81 3.80 17.22) = 17.889% kept HB3 LYS+ 21 - HN LEU 7 5.51 +/- 0.41 9.440% * 21.3629% (0.19 7.31 34.42) = 6.602% kept HG2 LYS+ 20 - HN LEU 7 7.38 +/- 0.18 1.445% * 0.2145% (0.70 0.02 17.22) = 0.010% HB3 LEU 35 - HN LEU 7 11.52 +/- 0.32 0.099% * 0.2947% (0.97 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 7 10.51 +/- 0.10 0.171% * 0.0920% (0.30 0.02 0.02) = 0.001% HB3 LEU 28 - HN LEU 7 13.34 +/- 0.67 0.043% * 0.2467% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 7 13.30 +/- 0.42 0.042% * 0.2365% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 7 12.75 +/- 0.20 0.054% * 0.1671% (0.55 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 7 17.04 +/- 0.60 0.010% * 0.1438% (0.47 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 7 40.34 +/- 8.25 0.000% * 0.1438% (0.47 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 7 67.55 +/-12.31 0.000% * 0.2947% (0.97 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 7.06, residual support = 34.4: HA LYS+ 21 - HN LEU 7 2.79 +/- 0.20 98.466% * 99.8887% (0.84 7.06 34.42) = 99.998% kept HA TYR 5 - HN LEU 7 5.67 +/- 0.06 1.534% * 0.1113% (0.33 0.02 52.07) = 0.002% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 177 (0.84, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.8, support = 0.357, residual support = 0.638: QD1 ILE 9 - HN LEU 7 4.64 +/- 0.41 66.631% * 27.0825% (0.81 0.34 0.65) = 89.566% kept QG2 ILE 9 - HN LEU 7 7.89 +/- 0.23 2.870% * 59.4233% (0.89 0.67 0.65) = 8.465% kept QD1 LEU 68 - HN LEU 7 5.80 +/- 0.19 18.302% * 1.0946% (0.55 0.02 0.02) = 0.994% QG2 ILE 79 - HN LEU 7 6.51 +/- 0.29 8.989% * 1.9163% (0.96 0.02 0.02) = 0.855% QG2 THR 10 - HN LEU 7 10.51 +/- 0.10 0.502% * 1.3531% (0.68 0.02 0.02) = 0.034% QD1 LEU 50 - HN LEU 7 8.76 +/- 0.33 1.490% * 0.4304% (0.22 0.02 0.02) = 0.032% QD2 LEU 37 - HN LEU 7 11.29 +/- 0.63 0.349% * 0.9411% (0.47 0.02 0.02) = 0.016% QD2 LEU 61 - HN LEU 7 10.34 +/- 0.59 0.604% * 0.4821% (0.24 0.02 0.02) = 0.014% HG LEU 71 - HN LEU 7 13.73 +/- 0.27 0.102% * 1.7847% (0.89 0.02 0.02) = 0.009% QG2 VAL 39 - HN LEU 7 13.87 +/- 0.40 0.096% * 1.8289% (0.92 0.02 0.02) = 0.009% QG2 VAL 84 - HN LEU 7 15.76 +/- 0.35 0.044% * 1.9291% (0.97 0.02 0.02) = 0.004% QG1 VAL 84 - HN LEU 7 17.94 +/- 0.27 0.020% * 1.7339% (0.87 0.02 0.02) = 0.002% Distance limit 4.51 A violated in 3 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.87, support = 5.26, residual support = 48.5: HB2 ASP- 6 - HN LEU 7 3.82 +/- 0.13 82.374% * 86.5281% (0.89 5.25 48.40) = 96.917% kept HB2 TYR 5 - HN LEU 7 4.97 +/- 0.14 17.609% * 12.8753% (0.13 5.33 52.07) = 3.083% kept HG2 GLU- 36 - HN LEU 7 16.77 +/- 0.40 0.012% * 0.2591% (0.70 0.02 0.02) = 0.000% QB ASN 88 - HN LEU 7 19.34 +/- 1.13 0.005% * 0.3375% (0.92 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 7.37, residual support = 191.1: O HA LEU 7 - HN LEU 7 2.94 +/- 0.00 99.980% * 99.8898% (0.89 7.37 191.08) = 100.000% kept HA PHE 51 - HN LEU 7 12.11 +/- 0.12 0.020% * 0.1102% (0.36 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.08, residual support = 49.0: HB3 ASP- 6 - HN LEU 7 4.21 +/- 0.20 76.796% * 55.9923% (0.84 5.22 48.40) = 83.726% kept HB3 TYR 5 - HN LEU 7 5.32 +/- 0.17 19.506% * 42.8056% (0.78 4.32 52.07) = 16.258% kept HB3 ASP- 75 - HN LEU 7 7.35 +/- 0.49 2.901% * 0.2467% (0.97 0.02 2.14) = 0.014% QG MET 18 - HN LEU 7 9.76 +/- 0.53 0.560% * 0.0843% (0.33 0.02 0.02) = 0.001% HB3 HIS 80 - HN LEU 7 11.50 +/- 0.15 0.189% * 0.2386% (0.93 0.02 0.02) = 0.001% QB ASN 29 - HN LEU 7 14.97 +/- 0.37 0.039% * 0.1979% (0.78 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LEU 7 20.96 +/- 1.36 0.006% * 0.2282% (0.89 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 7 25.05 +/- 3.72 0.003% * 0.2065% (0.81 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.517, support = 6.37, residual support = 32.9: QD LYS+ 21 - HN LEU 7 5.96 +/- 0.71 22.985% * 68.7463% (0.74 6.22 34.42) = 56.589% kept HB2 LYS+ 21 - HN LEU 7 4.82 +/- 0.59 67.301% * 16.0843% (0.15 7.21 34.42) = 38.767% kept HG12 ILE 9 - HN LEU 7 6.77 +/- 0.56 9.206% * 14.0743% (0.87 1.09 0.65) = 4.640% kept HB3 LYS+ 58 - HN LEU 7 12.75 +/- 0.20 0.190% * 0.2421% (0.81 0.02 0.02) = 0.002% QD LYS+ 32 - HN LEU 7 13.65 +/- 0.49 0.128% * 0.2735% (0.92 0.02 0.02) = 0.001% QG LYS+ 33 - HN LEU 7 14.45 +/- 0.20 0.089% * 0.1754% (0.59 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN LEU 7 16.35 +/- 0.53 0.042% * 0.2100% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LEU 7 15.42 +/- 0.33 0.060% * 0.0644% (0.22 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 7 62.78 +/-12.14 0.000% * 0.1296% (0.43 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.471, support = 8.17, residual support = 17.2: HN LYS+ 20 - HN LEU 7 3.99 +/- 0.24 99.830% * 99.6559% (0.47 8.17 17.22) = 99.999% kept HN LYS+ 32 - HN LEU 7 11.67 +/- 0.25 0.170% * 0.3441% (0.67 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 3.45, residual support = 17.2: HA LYS+ 20 - HN LEU 7 5.48 +/- 0.15 90.225% * 96.1192% (0.84 3.45 17.22) = 99.943% kept HA PRO 23 - HN LEU 7 8.41 +/- 0.18 7.045% * 0.6401% (0.97 0.02 0.02) = 0.052% HB THR 10 - HN LEU 7 10.17 +/- 0.14 2.245% * 0.1124% (0.17 0.02 0.02) = 0.003% HB THR 11 - HN LEU 7 14.46 +/- 0.38 0.274% * 0.4407% (0.67 0.02 0.02) = 0.001% HA THR 41 - HN LEU 7 20.67 +/- 0.35 0.032% * 0.6359% (0.96 0.02 0.02) = 0.000% HA SER 45 - HN LEU 7 20.84 +/- 0.25 0.030% * 0.5359% (0.81 0.02 0.02) = 0.000% HA THR 14 - HN LEU 7 18.09 +/- 0.34 0.071% * 0.1600% (0.24 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 7 22.57 +/- 1.58 0.021% * 0.5137% (0.78 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 7 20.97 +/- 0.56 0.029% * 0.3375% (0.51 0.02 0.02) = 0.000% HA MET 96 - HN LEU 7 22.69 +/- 1.64 0.021% * 0.2638% (0.40 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 7 28.14 +/- 3.55 0.007% * 0.2408% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 5.95, residual support = 49.3: T HN GLU- 8 - HN LEU 7 4.49 +/- 0.01 99.204% * 98.1976% (0.74 5.95 49.27) = 99.998% kept HN GLY 25 - HN LEU 7 10.97 +/- 0.12 0.465% * 0.1776% (0.40 0.02 0.02) = 0.001% T HN LEU 71 - HN LEU 7 12.92 +/- 0.20 0.175% * 0.2967% (0.67 0.02 0.02) = 0.001% HN THR 2 - HN LEU 7 15.32 +/- 0.86 0.067% * 0.4319% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - HN LEU 7 14.50 +/- 0.46 0.089% * 0.0855% (0.19 0.02 0.02) = 0.000% HN THR 106 - HN LEU 7 38.28 +/- 7.45 0.001% * 0.3874% (0.87 0.02 0.02) = 0.000% HN LYS+ 119 - HN LEU 7 70.00 +/-13.21 0.000% * 0.4234% (0.95 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 7.77, residual support = 74.2: O HA GLU- 19 - HN LYS+ 20 2.26 +/- 0.05 99.996% * 99.7073% (0.30 7.77 74.22) = 100.000% kept HA ILE 48 - HN LYS+ 20 12.62 +/- 0.34 0.003% * 0.1645% (0.19 0.02 0.02) = 0.000% HA GLU- 60 - HN LYS+ 20 16.76 +/- 0.44 0.001% * 0.1282% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 189 (1.34, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 8.94, residual support = 190.9: O HB2 LYS+ 20 - HN LYS+ 20 2.85 +/- 0.05 93.507% * 56.3381% (0.84 8.95 190.92) = 96.762% kept HG2 LYS+ 20 - HN LYS+ 20 4.81 +/- 0.18 4.119% * 42.7864% (0.67 8.58 190.92) = 3.237% kept HB3 LEU 7 - HN LYS+ 20 6.05 +/- 0.22 1.062% * 0.0448% (0.30 0.02 17.22) = 0.001% HB3 LYS+ 21 - HN LYS+ 20 5.97 +/- 0.39 1.184% * 0.0254% (0.17 0.02 123.28) = 0.001% HB3 LEU 35 - HN LYS+ 20 10.59 +/- 0.42 0.037% * 0.1439% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 20 9.31 +/- 0.21 0.079% * 0.0449% (0.30 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 20 15.21 +/- 0.81 0.004% * 0.1259% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 15.01 +/- 0.33 0.004% * 0.0830% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 20 15.80 +/- 0.52 0.003% * 0.1109% (0.74 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 20 17.38 +/- 0.62 0.002% * 0.0764% (0.51 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 20 40.24 +/- 8.59 0.000% * 0.0764% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 67.23 +/-12.60 0.000% * 0.1439% (0.96 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.849, support = 8.82, residual support = 190.9: O HB3 LYS+ 20 - HN LYS+ 20 3.71 +/- 0.07 57.198% * 53.3390% (0.92 8.59 190.92) = 61.412% kept HG3 LYS+ 20 - HN LYS+ 20 3.93 +/- 0.24 41.662% * 46.0104% (0.74 9.18 190.92) = 38.585% kept QG2 THR 11 - HN LYS+ 20 8.67 +/- 0.31 0.352% * 0.0849% (0.63 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN LYS+ 20 8.89 +/- 0.62 0.326% * 0.0901% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 20 9.31 +/- 0.21 0.229% * 0.1168% (0.86 0.02 0.02) = 0.001% QG2 THR 14 - HN LYS+ 20 10.25 +/- 1.04 0.145% * 0.1051% (0.78 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 20 12.13 +/- 0.43 0.048% * 0.0901% (0.67 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 20 14.57 +/- 1.44 0.020% * 0.1096% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 20 14.14 +/- 0.42 0.019% * 0.0539% (0.40 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 7.32, residual support = 72.7: HB2 GLU- 19 - HN LYS+ 20 3.20 +/- 0.23 89.705% * 75.2225% (0.70 7.44 74.22) = 96.677% kept HB ILE 9 - HN LYS+ 20 4.83 +/- 0.45 9.852% * 23.5378% (0.43 3.77 28.63) = 3.322% kept HG2 PRO 17 - HN LYS+ 20 9.61 +/- 0.68 0.161% * 0.2730% (0.95 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN LYS+ 20 9.13 +/- 0.53 0.184% * 0.0860% (0.30 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 20 11.88 +/- 0.25 0.035% * 0.2326% (0.81 0.02 0.02) = 0.000% HG3 PRO 23 - HN LYS+ 20 12.66 +/- 0.09 0.024% * 0.1045% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LYS+ 20 14.04 +/- 0.34 0.013% * 0.1689% (0.59 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LYS+ 20 14.79 +/- 0.72 0.010% * 0.1045% (0.36 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 20 15.31 +/- 0.58 0.008% * 0.0694% (0.24 0.02 0.02) = 0.000% HB2 MET 46 - HN LYS+ 20 15.09 +/- 0.59 0.009% * 0.0430% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 20 29.04 +/- 4.12 0.000% * 0.1577% (0.55 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 8.6, residual support = 190.9: O HA LYS+ 20 - HN LYS+ 20 2.88 +/- 0.01 99.948% * 97.8800% (0.67 8.60 190.92) = 100.000% kept HA PRO 23 - HN LYS+ 20 11.30 +/- 0.10 0.027% * 0.3061% (0.89 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 20 12.55 +/- 0.38 0.015% * 0.2876% (0.84 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 20 15.10 +/- 0.42 0.005% * 0.1363% (0.40 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 20 18.68 +/- 0.43 0.001% * 0.3250% (0.95 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 20 20.51 +/- 0.30 0.001% * 0.2145% (0.63 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 20 21.97 +/- 0.64 0.001% * 0.2408% (0.70 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 20 22.97 +/- 1.59 0.000% * 0.2011% (0.59 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 18.64 +/- 0.75 0.001% * 0.0512% (0.15 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 20 24.05 +/- 1.81 0.000% * 0.2011% (0.59 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 23.13 +/- 0.81 0.000% * 0.0827% (0.24 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 28.82 +/- 3.51 0.000% * 0.0738% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 0.0196, residual support = 40.6: HB3 TYR 22 - HN LYS+ 20 7.52 +/- 0.16 89.559% * 8.0639% (0.27 0.02 47.81) = 84.877% kept HG2 MET 46 - HN LYS+ 20 14.60 +/- 0.45 1.693% * 27.4356% (0.92 0.02 0.02) = 5.458% kept HB2 GLN 49 - HN LYS+ 20 13.59 +/- 0.26 2.589% * 13.0030% (0.43 0.02 0.02) = 3.957% kept HG2 PRO 23 - HN LYS+ 20 12.30 +/- 0.08 4.697% * 6.4571% (0.22 0.02 0.02) = 3.564% kept HG2 GLN 49 - HN LYS+ 20 15.58 +/- 0.36 1.142% * 11.9235% (0.40 0.02 0.02) = 1.600% QG GLU- 94 - HN LYS+ 20 23.19 +/- 1.00 0.109% * 23.2238% (0.78 0.02 0.02) = 0.298% HB VAL 84 - HN LYS+ 20 20.69 +/- 0.67 0.211% * 9.8932% (0.33 0.02 0.02) = 0.245% Distance limit 4.75 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 10.0, residual support = 123.3: T HN LYS+ 21 - HN LYS+ 20 4.24 +/- 0.05 100.000% *100.0000% (0.89 10.00 123.28) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.85, residual support = 1.85: HA GLU- 8 - HN LYS+ 20 3.04 +/- 0.25 100.000% *100.0000% (0.84 1.85 1.85) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 5.27, residual support = 55.5: HG12 ILE 9 - HN LYS+ 20 4.26 +/- 0.57 77.430% * 29.2365% (0.59 4.74 28.63) = 79.530% kept HD3 LYS+ 20 - HN LYS+ 20 5.59 +/- 0.24 17.119% * 18.4755% (0.19 9.18 190.92) = 11.111% kept QD LYS+ 21 - HN LYS+ 20 6.99 +/- 0.44 5.173% * 51.4854% (0.95 5.16 123.28) = 9.357% kept QD LYS+ 32 - HN LYS+ 20 14.24 +/- 0.49 0.061% * 0.1994% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 15.01 +/- 0.33 0.046% * 0.1622% (0.77 0.02 0.02) = 0.000% QG LYS+ 33 - HN LYS+ 20 14.08 +/- 0.25 0.068% * 0.0628% (0.30 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 20 16.18 +/- 0.54 0.030% * 0.0836% (0.40 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 20 14.44 +/- 0.31 0.058% * 0.0403% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 20 18.33 +/- 0.39 0.014% * 0.0990% (0.47 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 20 62.44 +/-12.47 0.000% * 0.1554% (0.74 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.85, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.916, support = 3.93, residual support = 28.2: QD1 ILE 9 - HN LYS+ 20 3.46 +/- 0.66 84.259% * 66.2474% (0.94 3.93 28.63) = 96.104% kept QD1 LEU 7 - HN LYS+ 20 5.46 +/- 0.64 7.208% * 31.0498% (0.43 3.97 17.22) = 3.853% kept QG2 ILE 9 - HN LYS+ 20 5.83 +/- 0.22 5.489% * 0.3132% (0.87 0.02 28.63) = 0.030% QG2 ILE 79 - HN LYS+ 20 6.85 +/- 0.42 1.724% * 0.2118% (0.59 0.02 0.02) = 0.006% QD1 LEU 68 - HN LYS+ 20 8.34 +/- 0.23 0.572% * 0.3424% (0.95 0.02 0.02) = 0.003% QG2 THR 10 - HN LYS+ 20 9.31 +/- 0.21 0.331% * 0.2571% (0.71 0.02 0.02) = 0.001% QD2 LEU 37 - HN LYS+ 20 9.75 +/- 0.62 0.239% * 0.3304% (0.92 0.02 0.02) = 0.001% QD1 LEU 50 - HN LYS+ 20 11.31 +/- 0.40 0.092% * 0.2399% (0.67 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 20 12.26 +/- 0.43 0.055% * 0.3030% (0.84 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 20 15.44 +/- 0.33 0.014% * 0.2260% (0.63 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 20 17.64 +/- 0.28 0.006% * 0.3224% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 20 16.81 +/- 0.31 0.009% * 0.1566% (0.43 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.353, support = 0.0199, residual support = 7.27: HN MET 18 - HN LYS+ 20 6.42 +/- 0.31 89.014% * 42.0965% (0.36 0.02 7.70) = 94.433% kept HN TYR 5 - HN LYS+ 20 9.24 +/- 0.29 10.712% * 19.6434% (0.17 0.02 0.02) = 5.303% kept HN VAL 43 - HN LYS+ 20 17.02 +/- 0.63 0.274% * 38.2601% (0.33 0.02 0.02) = 0.264% Distance limit 4.31 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 200 (1.76, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 8.37, residual support = 190.8: HD2 LYS+ 20 - HN LYS+ 20 4.77 +/- 0.07 94.819% * 95.0715% (0.27 8.38 190.92) = 99.955% kept QB ARG+ 78 - HN LYS+ 20 8.13 +/- 0.31 3.982% * 0.8093% (0.96 0.02 0.02) = 0.036% HD2 LYS+ 34 - HN LYS+ 20 11.72 +/- 0.78 0.489% * 0.6820% (0.81 0.02 0.02) = 0.004% QD1 LEU 71 - HN LYS+ 20 12.30 +/- 0.26 0.325% * 0.8165% (0.97 0.02 0.02) = 0.003% HB2 LEU 37 - HN LYS+ 20 13.43 +/- 0.69 0.202% * 0.5282% (0.63 0.02 0.02) = 0.001% HB3 LEU 71 - HN LYS+ 20 15.30 +/- 0.31 0.087% * 0.7083% (0.84 0.02 0.02) = 0.001% HB2 LEU 61 - HN LYS+ 20 15.57 +/- 0.39 0.079% * 0.3661% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 20 20.55 +/- 0.25 0.015% * 0.2036% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 20 39.97 +/- 8.62 0.002% * 0.8147% (0.97 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.74, residual support = 28.6: HN ILE 9 - HN LYS+ 20 3.73 +/- 0.24 99.978% * 99.8810% (0.97 3.74 28.63) = 100.000% kept HN ILE 48 - HN LYS+ 20 15.44 +/- 0.34 0.022% * 0.1190% (0.22 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.468, support = 7.82, residual support = 49.1: O HA ARG+ 47 - HN ILE 48 2.28 +/- 0.05 99.893% * 98.9189% (0.47 7.82 49.10) = 100.000% kept HA LEU 61 - HN ILE 48 7.27 +/- 0.27 0.099% * 0.3048% (0.56 0.02 25.80) = 0.000% HA SER 67 - HN ILE 48 14.41 +/- 0.31 0.002% * 0.3048% (0.56 0.02 0.02) = 0.000% HA SER 27 - HN ILE 48 12.28 +/- 0.42 0.004% * 0.0878% (0.16 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 15.23 +/- 0.66 0.001% * 0.1298% (0.24 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 16.75 +/- 0.25 0.001% * 0.1661% (0.31 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.61 +/- 0.66 0.001% * 0.0878% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.16, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 7.49, residual support = 227.6: O HB ILE 48 - HN ILE 48 2.62 +/- 0.13 99.819% * 99.0001% (0.58 7.49 227.55) = 100.000% kept QG GLU- 89 - HN ILE 48 8.18 +/- 0.64 0.138% * 0.0735% (0.16 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ILE 48 10.95 +/- 0.49 0.020% * 0.2440% (0.54 0.02 0.02) = 0.000% HG LEU 68 - HN ILE 48 12.60 +/- 1.14 0.010% * 0.0735% (0.16 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 13.73 +/- 0.83 0.005% * 0.0992% (0.22 0.02 0.02) = 0.000% QG GLU- 98 - HN ILE 48 16.09 +/- 1.86 0.003% * 0.1496% (0.33 0.02 0.02) = 0.000% HB2 MET 26 - HN ILE 48 14.97 +/- 0.54 0.003% * 0.0735% (0.16 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 20.47 +/- 2.31 0.001% * 0.1286% (0.28 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ILE 48 18.88 +/- 0.59 0.001% * 0.0992% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 21.34 +/- 1.08 0.000% * 0.0588% (0.13 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.185, support = 7.27, residual support = 49.1: HG2 ARG+ 47 - HN ILE 48 3.51 +/- 0.51 94.558% * 26.2106% (0.15 7.39 49.10) = 87.635% kept HB3 GLN 49 - HN ILE 48 6.47 +/- 0.47 4.823% * 72.4982% (0.47 6.37 49.26) = 12.363% kept QD LYS+ 66 - HN ILE 48 11.49 +/- 0.57 0.099% * 0.2375% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 48 10.94 +/- 0.26 0.128% * 0.0897% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HN ILE 48 12.06 +/- 0.32 0.076% * 0.1384% (0.28 0.02 0.02) = 0.000% HB2 LEU 57 - HN ILE 48 11.89 +/- 0.51 0.082% * 0.1067% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ILE 48 13.22 +/- 0.69 0.046% * 0.1275% (0.26 0.02 0.89) = 0.000% QD LYS+ 58 - HN ILE 48 11.69 +/- 0.62 0.087% * 0.0633% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ILE 48 13.00 +/- 0.51 0.048% * 0.0878% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - HN ILE 48 16.12 +/- 0.25 0.012% * 0.2818% (0.58 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ILE 48 13.42 +/- 0.50 0.040% * 0.0709% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ILE 48 53.17 +/- 9.18 0.000% * 0.0878% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 1 structures by 0.03 A, kept. Peak 206 (1.32, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.307, support = 7.49, residual support = 227.5: HG12 ILE 48 - HN ILE 48 3.64 +/- 0.60 94.731% * 97.3856% (0.31 7.49 227.55) = 99.991% kept HB3 LEU 35 - HN ILE 48 7.80 +/- 0.25 1.263% * 0.2215% (0.26 0.02 0.02) = 0.003% QG LYS+ 92 - HN ILE 48 9.26 +/- 1.37 0.765% * 0.2405% (0.28 0.02 0.02) = 0.002% HB3 LEU 28 - HN ILE 48 7.38 +/- 1.01 2.398% * 0.0762% (0.09 0.02 0.02) = 0.002% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.505% * 0.1773% (0.21 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 48 10.94 +/- 0.26 0.171% * 0.2235% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 13.24 +/- 0.32 0.054% * 0.3957% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.92 +/- 0.34 0.042% * 0.4286% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.51 +/- 0.30 0.049% * 0.0762% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 48 18.55 +/- 0.27 0.007% * 0.4432% (0.52 0.02 0.02) = 0.000% QG LYS+ 21 - HN ILE 48 16.34 +/- 0.33 0.016% * 0.1100% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 67.36 +/-10.51 0.000% * 0.2215% (0.26 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.354, support = 8.08, residual support = 227.5: QG2 ILE 48 - HN ILE 48 3.83 +/- 0.06 91.055% * 99.1990% (0.35 8.09 227.55) = 99.964% kept QD1 LEU 61 - HN ILE 48 6.59 +/- 1.02 7.153% * 0.4009% (0.58 0.02 25.80) = 0.032% QD2 LEU 35 - HN ILE 48 7.85 +/- 0.44 1.315% * 0.2128% (0.31 0.02 0.02) = 0.003% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.477% * 0.1873% (0.27 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 8.09, residual support = 227.6: O HA ILE 48 - HN ILE 48 2.93 +/- 0.00 99.994% * 99.5652% (0.58 8.09 227.55) = 100.000% kept HA GLU- 19 - HN ILE 48 16.11 +/- 0.52 0.004% * 0.2376% (0.56 0.02 0.02) = 0.000% HA ASP- 6 - HN ILE 48 16.85 +/- 0.23 0.003% * 0.1972% (0.47 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.146, support = 7.49, residual support = 227.5: HG13 ILE 48 - HN ILE 48 3.20 +/- 0.73 99.488% * 95.3183% (0.15 7.49 227.55) = 99.996% kept QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.305% * 0.8005% (0.46 0.02 0.02) = 0.003% HB3 LEU 57 - HN ILE 48 10.94 +/- 0.56 0.113% * 0.9654% (0.55 0.02 0.02) = 0.001% QG2 THR 42 - HN ILE 48 11.60 +/- 0.32 0.088% * 0.4195% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ILE 48 17.94 +/- 0.80 0.007% * 1.0183% (0.58 0.02 0.02) = 0.000% QG2 THR 111 - HN ILE 48 40.42 +/- 7.41 0.000% * 1.0205% (0.58 0.02 0.02) = 0.000% QG LYS+ 118 - HN ILE 48 61.92 +/- 9.88 0.000% * 0.4575% (0.26 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 210 (0.64, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.488, support = 8.37, residual support = 227.5: QD1 ILE 48 - HN ILE 48 3.21 +/- 0.33 96.711% * 99.4226% (0.49 8.37 227.55) = 99.994% kept QD1 LEU 31 - HN ILE 48 5.80 +/- 0.34 3.066% * 0.1953% (0.40 0.02 0.02) = 0.006% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.204% * 0.0588% (0.12 0.02 0.02) = 0.000% QG1 VAL 4 - HN ILE 48 15.60 +/- 0.26 0.008% * 0.2065% (0.42 0.02 0.02) = 0.000% QB ALA 24 - HN ILE 48 15.14 +/- 0.27 0.010% * 0.1169% (0.24 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.47, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.162, support = 7.58, residual support = 49.1: HB3 ARG+ 47 - HN ILE 48 3.97 +/- 0.31 97.847% * 96.6371% (0.16 7.58 49.10) = 99.985% kept HG12 ILE 79 - HN ILE 48 8.44 +/- 0.35 1.227% * 0.8219% (0.52 0.02 0.02) = 0.011% HB3 LYS+ 58 - HN ILE 48 10.94 +/- 0.26 0.241% * 0.8883% (0.57 0.02 0.02) = 0.002% QG LYS+ 33 - HN ILE 48 11.59 +/- 0.41 0.169% * 0.3440% (0.22 0.02 0.89) = 0.001% HG2 ARG+ 78 - HN ILE 48 11.75 +/- 1.05 0.179% * 0.2040% (0.13 0.02 0.02) = 0.000% HG13 ILE 9 - HN ILE 48 11.41 +/- 0.86 0.222% * 0.1414% (0.09 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 12.70 +/- 0.50 0.104% * 0.1414% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.47 +/- 0.28 0.011% * 0.8219% (0.52 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.83, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.387, support = 2.47, residual support = 12.2: HB3 MET 46 - HN ILE 48 6.17 +/- 0.60 18.588% * 35.1403% (0.47 3.13 12.94) = 54.641% kept QB LYS+ 32 - HN ILE 48 5.11 +/- 0.27 51.977% * 4.3552% (0.16 1.12 10.03) = 18.937% kept HG2 LYS+ 32 - HN ILE 48 7.59 +/- 0.72 5.712% * 27.2684% (0.54 2.11 10.03) = 13.029% kept HB VAL 82 - HN ILE 48 6.79 +/- 1.29 15.723% * 8.0413% (0.16 2.06 17.87) = 10.577% kept HB2 LEU 50 - HN ILE 48 9.50 +/- 0.15 1.296% * 24.5943% (0.49 2.10 0.37) = 2.667% kept HB2 LEU 35 - HN ILE 48 8.10 +/- 0.39 3.480% * 0.2653% (0.55 0.02 0.02) = 0.077% HG LEU 35 - HN ILE 48 8.45 +/- 0.88 3.194% * 0.2653% (0.55 0.02 0.02) = 0.071% HG3 PRO 17 - HN ILE 48 18.19 +/- 1.15 0.031% * 0.0699% (0.15 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 3.64, residual support = 13.3: HG2 GLU- 60 - HN ILE 48 3.55 +/- 0.57 100.000% *100.0000% (0.55 3.64 13.26) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 7.42, residual support = 49.1: HD3 ARG+ 47 - HN ILE 48 5.11 +/- 0.77 99.461% * 98.1931% (0.15 7.42 49.10) = 99.997% kept HE2 LYS+ 58 - HN ILE 48 14.15 +/- 0.50 0.276% * 1.0619% (0.58 0.02 0.02) = 0.003% HB2 ASP- 52 - HN ILE 48 14.38 +/- 0.12 0.246% * 0.1437% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN ILE 48 23.05 +/- 2.46 0.017% * 0.6012% (0.33 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.03 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.02: T HN SER 27 - HN ILE 48 13.53 +/- 0.49 63.119% * 85.6791% (0.54 0.02 0.02) = 91.102% kept HN LEU 7 - HN ILE 48 14.81 +/- 0.23 36.881% * 14.3209% (0.09 0.02 0.02) = 8.898% kept Distance limit 4.79 A violated in 20 structures by 7.73 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 5.12, residual support = 49.3: HA GLN 49 - HN ILE 48 4.87 +/- 0.13 100.000% *100.0000% (0.56 5.12 49.26) = 100.000% kept Distance limit 4.92 A violated in 0 structures by 0.03 A, kept. Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 2.06, residual support = 7.8: O QB GLU- 98 - HN GLU- 98 3.01 +/- 0.14 99.181% * 93.5141% (0.41 2.06 7.81) = 99.995% kept QB GLU- 101 - HN GLU- 98 8.40 +/- 1.64 0.784% * 0.5577% (0.25 0.02 0.02) = 0.005% QB LYS+ 32 - HN GLU- 98 12.56 +/- 1.49 0.025% * 0.4050% (0.18 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 98 17.06 +/- 1.34 0.004% * 0.9656% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 20.78 +/- 2.81 0.001% * 0.9764% (0.45 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 98 19.97 +/- 2.33 0.002% * 0.7888% (0.36 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 98 20.00 +/- 1.91 0.002% * 0.7153% (0.33 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 98 21.74 +/- 2.20 0.001% * 0.4050% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 98 24.06 +/- 1.35 0.000% * 0.7888% (0.36 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 98 24.77 +/- 2.89 0.000% * 0.4417% (0.20 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 98 32.55 +/- 2.17 0.000% * 0.4417% (0.20 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 3.99, residual support = 7.8: QG GLU- 98 - HN GLU- 98 3.98 +/- 0.55 94.662% * 95.3726% (0.39 3.99 7.81) = 99.970% kept QG GLU- 101 - HN GLU- 98 7.92 +/- 1.69 5.132% * 0.5083% (0.41 0.02 0.02) = 0.029% HB2 MET 26 - HN GLU- 98 17.14 +/- 2.33 0.030% * 0.5506% (0.45 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 98 15.67 +/- 2.19 0.050% * 0.2680% (0.22 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 98 17.77 +/- 2.19 0.023% * 0.5506% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 98 16.46 +/- 2.32 0.036% * 0.3118% (0.25 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 98 19.35 +/- 2.27 0.012% * 0.5397% (0.44 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 98 16.04 +/- 1.41 0.033% * 0.1531% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 98 21.26 +/- 2.10 0.007% * 0.5506% (0.45 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 98 25.16 +/- 2.99 0.002% * 0.5458% (0.45 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 98 19.78 +/- 2.52 0.012% * 0.1090% (0.09 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 98 29.88 +/- 1.93 0.001% * 0.5397% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.87, residual support = 16.8: O HA VAL 97 - HN GLU- 98 2.40 +/- 0.23 100.000% * 98.9814% (0.45 2.87 16.83) = 100.000% kept HA1 GLY 53 - HN GLU- 98 31.33 +/- 1.42 0.000% * 0.6831% (0.45 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 47.00 +/- 5.47 0.000% * 0.3355% (0.22 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.291, support = 1.57, residual support = 6.79: HA LYS+ 99 - HN GLU- 98 3.87 +/- 0.05 98.539% * 88.7632% (0.29 1.57 6.79) = 99.980% kept HA GLU- 101 - HN GLU- 98 8.80 +/- 0.76 0.848% * 1.4037% (0.36 0.02 0.02) = 0.014% HA GLU- 94 - HN GLU- 98 10.18 +/- 1.21 0.440% * 0.7860% (0.20 0.02 0.02) = 0.004% HA LYS+ 92 - HN GLU- 98 15.16 +/- 2.27 0.059% * 1.1341% (0.29 0.02 0.02) = 0.001% HB THR 85 - HN GLU- 98 17.16 +/- 3.44 0.040% * 1.6583% (0.42 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 98 15.40 +/- 2.61 0.055% * 0.7860% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 98 17.83 +/- 1.91 0.014% * 0.2705% (0.07 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 98 26.29 +/- 2.71 0.001% * 1.7375% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 98 27.32 +/- 3.14 0.001% * 1.1341% (0.29 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 98 26.35 +/- 2.84 0.001% * 0.3070% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 98 29.21 +/- 1.58 0.001% * 0.2705% (0.07 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 98 53.27 +/- 6.13 0.000% * 1.7492% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.365, support = 2.3, residual support = 11.0: QB LYS+ 99 - HN GLU- 98 3.91 +/- 0.40 50.611% * 36.5328% (0.42 1.82 6.79) = 50.022% kept HB VAL 97 - HN GLU- 98 4.11 +/- 0.76 38.832% * 42.9031% (0.31 2.94 16.83) = 45.072% kept QG MET 96 - HN GLU- 98 5.67 +/- 1.03 10.389% * 17.4510% (0.27 1.36 0.02) = 4.905% kept QG MET 102 - HN GLU- 98 11.47 +/- 1.35 0.128% * 0.2065% (0.22 0.02 0.02) = 0.001% HG3 MET 46 - HN GLU- 98 17.46 +/- 2.52 0.012% * 0.3544% (0.38 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 98 17.28 +/- 1.37 0.008% * 0.4095% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 98 18.56 +/- 1.81 0.005% * 0.3242% (0.34 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 98 17.12 +/- 2.40 0.010% * 0.1058% (0.11 0.02 0.02) = 0.000% HB ILE 79 - HN GLU- 98 21.79 +/- 1.47 0.002% * 0.4013% (0.42 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 98 23.28 +/- 1.52 0.001% * 0.3544% (0.38 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 98 21.48 +/- 1.57 0.002% * 0.1744% (0.18 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 98 24.71 +/- 1.54 0.001% * 0.2573% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 98 28.82 +/- 1.71 0.000% * 0.1447% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 98 46.97 +/- 5.08 0.000% * 0.3805% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 3.08, residual support = 16.8: T HN VAL 97 - HN GLU- 98 4.24 +/- 0.25 99.999% * 99.4016% (0.44 3.08 16.83) = 100.000% kept HN GLY 53 - HN GLU- 98 29.09 +/- 1.44 0.001% * 0.3734% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN GLU- 98 58.34 +/- 6.63 0.000% * 0.2250% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.39, residual support = 46.2: O HA MET 18 - HN GLU- 19 2.31 +/- 0.05 99.998% * 98.2924% (0.65 5.39 46.23) = 100.000% kept HA ASP- 52 - HN GLU- 19 15.38 +/- 0.48 0.001% * 0.2115% (0.38 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 19 19.34 +/- 0.39 0.000% * 0.5053% (0.90 0.02 0.02) = 0.000% HA ASN 88 - HN GLU- 19 22.00 +/- 0.80 0.000% * 0.5201% (0.92 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 24.02 +/- 0.42 0.000% * 0.4706% (0.84 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.12, residual support = 102.1: HG2 GLU- 19 - HN GLU- 19 2.33 +/- 0.35 99.988% * 98.4618% (0.61 7.12 102.09) = 100.000% kept HB3 TYR 22 - HN GLU- 19 11.77 +/- 0.18 0.008% * 0.4090% (0.90 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 19 15.15 +/- 0.29 0.002% * 0.4520% (0.99 0.02 0.02) = 0.000% HG2 MET 46 - HN GLU- 19 14.98 +/- 0.40 0.002% * 0.1556% (0.34 0.02 0.02) = 0.000% HB VAL 84 - HN GLU- 19 21.21 +/- 0.63 0.000% * 0.4314% (0.95 0.02 0.02) = 0.000% QG GLU- 94 - HN GLU- 19 25.41 +/- 0.99 0.000% * 0.0902% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.76, residual support = 46.2: QG MET 18 - HN GLU- 19 3.24 +/- 0.62 99.905% * 99.3672% (0.87 6.76 46.23) = 100.000% kept HB3 HIS 80 - HN GLU- 19 12.20 +/- 0.21 0.059% * 0.0754% (0.22 0.02 0.02) = 0.000% HB3 TYR 5 - HN GLU- 19 13.57 +/- 0.25 0.032% * 0.1393% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 19 21.62 +/- 0.43 0.002% * 0.2192% (0.65 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLU- 19 23.63 +/- 1.38 0.001% * 0.0942% (0.28 0.02 0.02) = 0.000% HB2 ASP- 90 - HN GLU- 19 25.72 +/- 0.98 0.001% * 0.1046% (0.31 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 7.39, residual support = 102.1: O HA GLU- 19 - HN GLU- 19 2.89 +/- 0.03 99.993% * 99.8236% (0.34 7.39 102.09) = 100.000% kept HA ILE 48 - HN GLU- 19 14.44 +/- 0.31 0.007% * 0.1764% (0.22 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 7.49, residual support = 74.2: HG3 LYS+ 20 - HN GLU- 19 4.42 +/- 0.29 84.109% * 63.3822% (0.99 7.54 74.22) = 95.069% kept HB3 LYS+ 20 - HN GLU- 19 6.63 +/- 0.11 7.674% * 35.8989% (0.65 6.54 74.22) = 4.913% kept QG2 THR 11 - HN GLU- 19 7.68 +/- 0.21 3.153% * 0.1606% (0.95 0.02 0.02) = 0.009% QG2 THR 10 - HN GLU- 19 8.76 +/- 0.49 1.684% * 0.1541% (0.91 0.02 0.02) = 0.005% QG2 THR 14 - HN GLU- 19 8.11 +/- 0.88 2.692% * 0.0761% (0.45 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN GLU- 19 10.30 +/- 0.62 0.598% * 0.0579% (0.34 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN GLU- 19 16.58 +/- 0.41 0.031% * 0.1297% (0.76 0.02 0.02) = 0.000% QG2 THR 2 - HN GLU- 19 17.87 +/- 1.56 0.026% * 0.0826% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - HN GLU- 19 16.48 +/- 0.46 0.032% * 0.0579% (0.34 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 6.8, residual support = 48.6: QD TYR 5 - HN ASP- 6 3.88 +/- 0.13 99.910% * 99.7542% (0.89 6.80 48.62) = 100.000% kept QD PHE 51 - HN ASP- 6 12.53 +/- 0.33 0.090% * 0.2458% (0.75 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 5.43, residual support = 38.1: O HB3 ASP- 6 - HN ASP- 6 2.76 +/- 0.30 64.823% * 32.5567% (0.85 5.40 44.80) = 64.881% kept HB3 ASP- 75 - HN ASP- 6 3.28 +/- 0.51 30.937% * 32.1713% (0.89 5.10 22.22) = 30.599% kept HB3 TYR 5 - HN ASP- 6 4.33 +/- 0.17 4.229% * 34.7682% (0.61 7.95 48.62) = 4.520% kept HB3 HIS 80 - HN ASP- 6 14.58 +/- 0.26 0.003% * 0.1142% (0.80 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 6 13.38 +/- 0.50 0.005% * 0.0318% (0.22 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 6 16.80 +/- 0.38 0.001% * 0.1142% (0.80 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 15.34 +/- 0.25 0.002% * 0.0197% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 6 26.64 +/- 4.03 0.000% * 0.1176% (0.82 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 23.50 +/- 1.29 0.000% * 0.1064% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 7.27, residual support = 48.6: O HA TYR 5 - HN ASP- 6 2.23 +/- 0.03 99.308% * 99.7859% (0.88 7.27 48.62) = 99.999% kept HA LYS+ 21 - HN ASP- 6 5.10 +/- 0.09 0.692% * 0.2141% (0.68 0.02 44.28) = 0.001% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.38, residual support = 44.8: O HB2 ASP- 6 - HN ASP- 6 3.55 +/- 0.06 99.996% * 99.5183% (0.85 5.38 44.80) = 100.000% kept QB ASN 88 - HN ASP- 6 22.67 +/- 1.23 0.002% * 0.3610% (0.82 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 6 20.68 +/- 0.44 0.003% * 0.1207% (0.28 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 6.0, residual support = 22.2: HA ASP- 75 - HN ASP- 6 2.61 +/- 0.37 99.934% * 98.2829% (0.86 6.00 22.22) = 100.000% kept HA LYS+ 69 - HN ASP- 6 9.73 +/- 0.19 0.048% * 0.3044% (0.80 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 6 13.78 +/- 0.32 0.006% * 0.2718% (0.72 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 6 13.27 +/- 0.47 0.008% * 0.0595% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 6 17.33 +/- 0.22 0.002% * 0.2835% (0.75 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 6 17.67 +/- 0.35 0.001% * 0.2594% (0.68 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 6 19.39 +/- 0.21 0.001% * 0.1274% (0.34 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 6 22.36 +/- 0.64 0.000% * 0.2835% (0.75 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 6 19.78 +/- 0.49 0.001% * 0.1274% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.87, residual support = 44.8: O HA ASP- 6 - HN ASP- 6 2.86 +/- 0.04 99.916% * 99.5096% (0.89 5.87 44.80) = 100.000% kept HA GLU- 19 - HN ASP- 6 9.42 +/- 0.16 0.080% * 0.2192% (0.58 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 6 15.27 +/- 0.32 0.004% * 0.2713% (0.72 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 246 (0.82, 9.24, 123.98 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 8.1, residual support = 48.4: QD2 LEU 7 - HN ASP- 6 3.35 +/- 0.68 99.281% * 96.7049% (0.25 8.10 48.40) = 99.997% kept QG2 ILE 79 - HN ASP- 6 9.41 +/- 0.31 0.309% * 0.3529% (0.37 0.02 0.02) = 0.001% QD2 LEU 61 - HN ASP- 6 11.47 +/- 0.42 0.099% * 0.8415% (0.88 0.02 0.02) = 0.001% QD2 LEU 28 - HN ASP- 6 11.51 +/- 0.99 0.110% * 0.2928% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 6 13.42 +/- 0.24 0.039% * 0.5468% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 6 13.71 +/- 0.26 0.034% * 0.4860% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 6 11.47 +/- 0.21 0.111% * 0.1504% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 6 18.61 +/- 0.36 0.006% * 0.3222% (0.34 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 6 17.36 +/- 0.42 0.009% * 0.1699% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 6 20.76 +/- 0.28 0.003% * 0.1325% (0.14 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.67, 9.24, 123.98 ppm): 6 chemical-shift based assignments, quality = 0.541, support = 5.81, residual support = 48.4: HG LEU 7 - HN ASP- 6 5.24 +/- 0.75 73.129% * 57.4413% (0.58 5.74 48.40) = 78.849% kept HB2 LEU 7 - HN ASP- 6 6.36 +/- 0.10 26.855% * 41.9590% (0.40 6.05 48.40) = 21.151% kept QD LYS+ 99 - HN ASP- 6 25.85 +/- 3.66 0.016% * 0.2584% (0.75 0.02 0.02) = 0.000% QB LYS+ 118 - HN ASP- 6 61.87 +/-12.49 0.000% * 0.2247% (0.65 0.02 0.02) = 0.000% QD LYS+ 119 - HN ASP- 6 65.74 +/-12.47 0.000% * 0.0689% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 6 69.10 +/-13.09 0.000% * 0.0477% (0.14 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.07 A, kept. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.812, support = 4.27, residual support = 14.6: T HN ASP- 75 - HN ASP- 6 5.14 +/- 0.34 52.025% * 61.2806% (0.78 5.10 22.22) = 63.488% kept T HN TYR 77 - HN ASP- 6 5.21 +/- 0.30 47.930% * 38.2537% (0.88 2.82 1.46) = 36.512% kept HE21 GLN 56 - HN ASP- 6 18.81 +/- 0.97 0.023% * 0.2011% (0.65 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 6 19.76 +/- 0.47 0.017% * 0.0855% (0.28 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 6 24.41 +/- 0.42 0.005% * 0.1792% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (0.66, 9.24, 123.98 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 2.87, residual support = 2.87: QG1 VAL 4 - HN ASP- 6 4.45 +/- 0.37 98.761% * 94.2215% (0.22 2.87 2.87) = 99.968% kept QD1 LEU 31 - HN ASP- 6 10.08 +/- 0.58 0.901% * 2.6321% (0.89 0.02 0.02) = 0.025% QD1 ILE 48 - HN ASP- 6 12.89 +/- 0.40 0.193% * 2.5401% (0.86 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 6 13.42 +/- 0.24 0.145% * 0.6063% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 251 (1.30, 9.24, 123.98 ppm): 12 chemical-shift based assignments, quality = 0.718, support = 4.13, residual support = 44.3: QG LYS+ 21 - HN ASP- 6 4.31 +/- 0.27 89.756% * 52.8705% (0.72 4.18 44.28) = 93.231% kept HB3 LYS+ 21 - HN ASP- 6 6.78 +/- 0.46 7.546% * 45.6225% (0.75 3.46 44.28) = 6.763% kept HG13 ILE 79 - HN ASP- 6 8.48 +/- 0.52 1.710% * 0.0975% (0.28 0.02 0.02) = 0.003% HB3 LEU 31 - HN ASP- 6 10.91 +/- 0.52 0.362% * 0.2044% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN ASP- 6 11.49 +/- 0.19 0.258% * 0.0878% (0.25 0.02 1.16) = 0.000% QG2 THR 10 - HN ASP- 6 13.42 +/- 0.24 0.103% * 0.1260% (0.36 0.02 0.02) = 0.000% HG12 ILE 48 - HN ASP- 6 15.79 +/- 0.64 0.039% * 0.3152% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 6 13.37 +/- 0.35 0.106% * 0.1163% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ASP- 6 13.25 +/- 0.51 0.114% * 0.0703% (0.20 0.02 0.02) = 0.000% QG LYS+ 92 - HN ASP- 6 24.14 +/- 1.66 0.003% * 0.3131% (0.89 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 6 26.05 +/- 3.35 0.003% * 0.0975% (0.28 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 6 53.39 +/-10.90 0.000% * 0.0788% (0.22 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 10.0, residual support = 148.9: T HN LYS+ 32 - HN LEU 31 2.75 +/- 0.17 99.988% * 99.3742% (0.53 10.00 148.89) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.68 +/- 0.32 0.012% * 0.1966% (0.52 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 54.45 +/- 9.53 0.000% * 0.2158% (0.57 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 58.94 +/-12.54 0.000% * 0.2134% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.73, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.303, support = 5.45, residual support = 91.4: O HB VAL 4 - HN VAL 4 2.94 +/- 0.37 99.926% * 93.9393% (0.30 5.45 91.37) = 100.000% kept QD1 LEU 71 - HN VAL 4 11.01 +/- 0.22 0.048% * 0.2521% (0.22 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 4 14.47 +/- 0.27 0.009% * 0.5318% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 4 16.10 +/- 0.48 0.005% * 0.5723% (0.50 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 4 14.96 +/- 0.27 0.008% * 0.3120% (0.27 0.02 0.02) = 0.000% HG LEU 37 - HN VAL 4 20.10 +/- 0.89 0.001% * 0.6943% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN VAL 4 20.86 +/- 0.91 0.001% * 0.7725% (0.68 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 4 21.38 +/- 0.50 0.001% * 0.7725% (0.68 0.02 0.02) = 0.000% QB LYS+ 92 - HN VAL 4 26.47 +/- 1.10 0.000% * 0.4156% (0.36 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 38.89 +/- 9.66 0.000% * 0.2810% (0.25 0.02 0.02) = 0.000% QD LYS+ 109 - HN VAL 4 39.16 +/- 9.85 0.000% * 0.3120% (0.27 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 4 62.02 +/-12.71 0.000% * 0.5723% (0.50 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 4 65.41 +/-13.12 0.000% * 0.5723% (0.50 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 5.06, residual support = 30.8: O HA GLU- 3 - HN VAL 4 2.45 +/- 0.18 95.717% * 96.7365% (0.68 5.06 30.78) = 99.988% kept HA THR 2 - HN VAL 4 4.65 +/- 0.38 3.571% * 0.2242% (0.40 0.02 0.02) = 0.009% HB THR 2 - HN VAL 4 6.57 +/- 0.88 0.688% * 0.4730% (0.84 0.02 0.02) = 0.004% HA1 GLY 76 - HN VAL 4 11.35 +/- 0.29 0.011% * 0.2056% (0.36 0.02 0.02) = 0.000% HA MET 26 - HN VAL 4 10.85 +/- 0.17 0.014% * 0.0876% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - HN VAL 4 27.46 +/- 3.57 0.000% * 0.4730% (0.84 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 29.26 +/- 0.58 0.000% * 0.4730% (0.84 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 29.54 +/- 0.99 0.000% * 0.4826% (0.86 0.02 0.02) = 0.000% HA GLU- 101 - HN VAL 4 29.47 +/- 5.32 0.000% * 0.2242% (0.40 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 26.56 +/- 0.44 0.000% * 0.0876% (0.16 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 31.21 +/- 0.59 0.000% * 0.0990% (0.18 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 61.42 +/-13.91 0.000% * 0.4338% (0.77 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.432, support = 6.14, residual support = 91.4: QG2 VAL 4 - HN VAL 4 2.02 +/- 0.16 99.977% * 98.2116% (0.43 6.14 91.37) = 100.000% kept QG2 VAL 73 - HN VAL 4 8.44 +/- 0.27 0.020% * 0.3458% (0.47 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 4 12.42 +/- 0.56 0.002% * 0.3200% (0.43 0.02 0.02) = 0.000% QG1 VAL 82 - HN VAL 4 20.89 +/- 0.35 0.000% * 0.6068% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 4 18.33 +/- 0.20 0.000% * 0.1959% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 4 20.78 +/- 0.41 0.000% * 0.3200% (0.43 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 6.3, residual support = 69.5: T HN TYR 5 - HN VAL 4 4.56 +/- 0.05 99.980% * 99.6581% (0.82 6.30 69.49) = 100.000% kept HN MET 18 - HN VAL 4 18.82 +/- 0.43 0.020% * 0.3419% (0.89 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 30.8: HN GLU- 3 - HN VAL 4 2.81 +/- 0.18 99.993% * 13.1183% (0.88 0.02 30.78) = 99.997% kept HN LEU 28 - HN VAL 4 14.89 +/- 0.26 0.005% * 3.3003% (0.22 0.02 0.02) = 0.001% T HN ASP- 105 - HN VAL 4 35.47 +/- 8.64 0.000% * 13.2061% (0.89 0.02 0.02) = 0.000% T HN THR 11 - HN VAL 4 22.44 +/- 0.35 0.000% * 11.0552% (0.74 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 4 20.99 +/- 0.52 0.001% * 4.9674% (0.33 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 4 29.19 +/- 5.37 0.000% * 11.4808% (0.77 0.02 0.02) = 0.000% HN ASP- 83 - HN VAL 4 26.53 +/- 0.36 0.000% * 11.4808% (0.77 0.02 0.02) = 0.000% HN VAL 39 - HN VAL 4 21.89 +/- 0.39 0.000% * 2.6193% (0.18 0.02 0.02) = 0.000% T HN ASP- 104 - HN VAL 4 33.42 +/- 7.79 0.000% * 4.0851% (0.27 0.02 0.02) = 0.000% HN ASN 88 - HN VAL 4 31.41 +/- 0.81 0.000% * 13.2061% (0.89 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 50.49 +/-12.55 0.000% * 11.4808% (0.77 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 17 structures by 0.42 A, eliminated. Peak unassigned. Peak 262 (0.65, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 7.34, residual support = 69.5: QG1 VAL 4 - HN TYR 5 2.12 +/- 0.11 97.852% * 98.4722% (0.41 7.34 69.49) = 99.997% kept QB ALA 24 - HN TYR 5 4.08 +/- 0.19 2.122% * 0.1143% (0.18 0.02 57.15) = 0.003% QD1 LEU 31 - HN TYR 5 8.80 +/- 0.52 0.021% * 0.6176% (0.95 0.02 0.02) = 0.000% QD1 ILE 48 - HN TYR 5 12.11 +/- 0.38 0.003% * 0.6515% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.84 +/- 0.15 0.001% * 0.1443% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 263 (1.70, 8.86, 123.64 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.71, residual support = 69.5: HB VAL 4 - HN TYR 5 3.67 +/- 0.10 99.975% * 98.3928% (0.90 5.71 69.49) = 100.000% kept HG LEU 37 - HN TYR 5 16.53 +/- 0.90 0.013% * 0.2174% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN TYR 5 17.34 +/- 0.86 0.010% * 0.1869% (0.49 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 5 22.85 +/- 1.07 0.002% * 0.3208% (0.84 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 5 38.62 +/- 8.69 0.000% * 0.3545% (0.92 0.02 0.02) = 0.000% QB LYS+ 119 - HN TYR 5 61.93 +/-11.65 0.000% * 0.2638% (0.69 0.02 0.02) = 0.000% QB LYS+ 120 - HN TYR 5 65.33 +/-12.10 0.000% * 0.2638% (0.69 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.81, residual support = 122.9: O HB3 TYR 5 - HN TYR 5 2.29 +/- 0.05 99.221% * 97.9088% (0.90 5.81 122.86) = 99.997% kept HB3 ASP- 75 - HN TYR 5 5.46 +/- 0.46 0.620% * 0.3624% (0.97 0.02 65.40) = 0.002% HB3 ASP- 6 - HN TYR 5 6.79 +/- 0.26 0.153% * 0.2870% (0.76 0.02 48.62) = 0.000% QB ASN 29 - HN TYR 5 13.99 +/- 0.41 0.002% * 0.2580% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - HN TYR 5 15.93 +/- 0.26 0.001% * 0.3747% (1.00 0.02 0.02) = 0.000% QG MET 18 - HN TYR 5 14.34 +/- 0.68 0.002% * 0.1684% (0.45 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 5 23.46 +/- 4.28 0.000% * 0.2727% (0.73 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 5 21.60 +/- 1.23 0.000% * 0.3681% (0.98 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 8.28, residual support = 23.5: T HN TYR 22 - HN TYR 5 3.15 +/- 0.19 99.999% * 99.9513% (0.98 8.28 23.47) = 100.000% kept HN GLU- 94 - HN TYR 5 21.03 +/- 0.42 0.001% * 0.0487% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.62, residual support = 6.62: HA PRO 23 - HN TYR 5 3.06 +/- 0.13 99.849% * 98.2320% (0.99 6.62 6.62) = 100.000% kept HA LYS+ 20 - HN TYR 5 9.26 +/- 0.26 0.138% * 0.2830% (0.95 0.02 0.02) = 0.000% HB THR 10 - HN TYR 5 15.35 +/- 0.18 0.007% * 0.0746% (0.25 0.02 0.02) = 0.000% HB THR 11 - HN TYR 5 18.89 +/- 0.39 0.002% * 0.1694% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 5 22.68 +/- 0.29 0.001% * 0.2762% (0.92 0.02 0.02) = 0.000% HA THR 41 - HN TYR 5 23.71 +/- 0.32 0.000% * 0.2830% (0.95 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 5 24.65 +/- 1.50 0.000% * 0.2683% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 5 21.62 +/- 0.41 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% HA MET 96 - HN TYR 5 21.46 +/- 1.53 0.001% * 0.0923% (0.31 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 5 26.37 +/- 4.24 0.001% * 0.1456% (0.49 0.02 0.02) = 0.000% HA THR 14 - HN TYR 5 23.37 +/- 0.39 0.001% * 0.0524% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 6.34, residual support = 122.8: O HB2 TYR 5 - HN TYR 5 3.53 +/- 0.03 98.017% * 98.1587% (0.38 6.35 122.86) = 99.990% kept HB2 ASP- 6 - HN TYR 5 6.79 +/- 0.22 1.978% * 0.5000% (0.61 0.02 48.62) = 0.010% HG2 GLU- 36 - HN TYR 5 18.95 +/- 0.45 0.004% * 0.8080% (0.98 0.02 0.02) = 0.000% QB ASN 88 - HN TYR 5 22.83 +/- 1.11 0.001% * 0.5333% (0.65 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.49, residual support = 122.9: QD TYR 5 - HN TYR 5 3.45 +/- 0.15 99.978% * 99.7688% (1.00 7.49 122.86) = 100.000% kept QD PHE 51 - HN TYR 5 14.12 +/- 0.38 0.022% * 0.2312% (0.87 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.37, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.14, residual support = 69.5: O HA VAL 4 - HN TYR 5 2.33 +/- 0.03 99.965% * 98.7714% (1.00 6.14 69.49) = 100.000% kept HB2 SER 67 - HN TYR 5 9.55 +/- 0.46 0.022% * 0.2582% (0.80 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.28 +/- 0.30 0.005% * 0.0995% (0.31 0.02 1.50) = 0.000% HA ASP- 30 - HN TYR 5 13.08 +/- 0.18 0.003% * 0.1210% (0.38 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 5 16.02 +/- 0.25 0.001% * 0.1696% (0.53 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 5 17.41 +/- 0.37 0.001% * 0.2582% (0.80 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 13.96 +/- 0.30 0.002% * 0.0497% (0.15 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 5 14.93 +/- 0.32 0.001% * 0.0638% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 45.33 +/-10.67 0.000% * 0.2086% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.07, residual support = 122.8: O HA TYR 5 - HN TYR 5 2.94 +/- 0.00 95.881% * 99.7658% (0.97 7.07 122.86) = 99.990% kept HA LYS+ 21 - HN TYR 5 5.02 +/- 0.27 4.119% * 0.2342% (0.80 0.02 4.50) = 0.010% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.84, 8.86, 123.64 ppm): 13 chemical-shift based assignments, quality = 0.522, support = 1.75, residual support = 61.9: QD1 LEU 68 - HN TYR 5 3.58 +/- 0.28 60.997% * 51.2301% (0.69 1.04 66.35) = 69.097% kept QD1 LEU 7 - HN TYR 5 3.95 +/- 0.41 37.975% * 36.7732% (0.15 3.34 52.07) = 30.879% kept QD1 ILE 9 - HN TYR 5 8.47 +/- 0.37 0.379% * 1.3177% (0.92 0.02 0.02) = 0.011% QG2 ILE 79 - HN TYR 5 9.20 +/- 0.24 0.213% * 1.3503% (0.95 0.02 0.02) = 0.006% QD1 LEU 50 - HN TYR 5 9.30 +/- 0.44 0.200% * 0.4406% (0.31 0.02 0.02) = 0.002% HG LEU 71 - HN TYR 5 11.25 +/- 0.35 0.062% * 1.1923% (0.84 0.02 0.02) = 0.002% QG2 ILE 9 - HN TYR 5 11.80 +/- 0.38 0.050% * 1.3992% (0.98 0.02 0.02) = 0.002% QD2 LEU 37 - HN TYR 5 13.09 +/- 0.60 0.026% * 0.8658% (0.61 0.02 0.02) = 0.001% QD2 LEU 61 - HN TYR 5 11.02 +/- 0.46 0.073% * 0.2500% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.84 +/- 0.15 0.012% * 1.0110% (0.71 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 5 17.09 +/- 0.41 0.005% * 1.4148% (0.99 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 5 17.95 +/- 0.37 0.004% * 1.3776% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 5 19.83 +/- 0.29 0.002% * 1.3776% (0.97 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 5.96, residual support = 47.5: T HN ASP- 6 - HN TYR 5 4.40 +/- 0.12 93.215% * 70.1896% (0.98 6.06 48.62) = 97.068% kept HN GLY 76 - HN TYR 5 6.88 +/- 0.27 6.680% * 29.5789% (0.95 2.65 11.33) = 2.932% kept HN HIS 80 - HN TYR 5 13.70 +/- 0.23 0.104% * 0.2315% (0.98 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.61, residual support = 23.5: HB3 TYR 22 - HN TYR 5 3.93 +/- 0.14 99.909% * 97.6973% (0.97 2.61 23.47) = 99.999% kept HG2 GLU- 19 - HN TYR 5 13.57 +/- 0.33 0.060% * 0.5641% (0.73 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 5 16.38 +/- 0.26 0.019% * 0.7751% (1.00 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 5 18.61 +/- 0.56 0.009% * 0.1937% (0.25 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 5 23.68 +/- 0.71 0.002% * 0.7699% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.29, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.976, support = 4.5, residual support = 4.5: QG LYS+ 21 - HN TYR 5 3.88 +/- 0.57 87.898% * 69.6903% (1.00 4.52 4.50) = 95.586% kept HB3 LYS+ 21 - HN TYR 5 6.17 +/- 0.58 9.877% * 28.5852% (0.45 4.13 4.50) = 4.405% kept HB3 LEU 31 - HN TYR 5 8.29 +/- 0.58 1.123% * 0.2977% (0.97 0.02 0.02) = 0.005% HG13 ILE 79 - HN TYR 5 8.86 +/- 0.46 0.790% * 0.2119% (0.69 0.02 0.02) = 0.003% HG LEU 50 - HN TYR 5 11.00 +/- 0.33 0.201% * 0.0610% (0.20 0.02 0.02) = 0.000% HG12 ILE 48 - HN TYR 5 14.40 +/- 0.66 0.036% * 0.2576% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.84 +/- 0.15 0.032% * 0.1311% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 5 14.72 +/- 0.34 0.034% * 0.0987% (0.32 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 5 22.87 +/- 3.60 0.006% * 0.2119% (0.69 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 5 23.08 +/- 1.45 0.003% * 0.2676% (0.87 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 5 51.10 +/-10.39 0.000% * 0.1871% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 12 chemical-shift based assignments, quality = 0.849, support = 0.02, residual support = 0.502: QG LYS+ 120 - HN LYS+ 119 6.77 +/- 0.36 99.975% * 11.1169% (0.85 0.02 0.50) = 99.978% kept QG LYS+ 109 - HN LYS+ 119 27.73 +/- 1.23 0.022% * 9.7943% (0.75 0.02 0.02) = 0.020% HB3 LEU 28 - HN LYS+ 119 66.83 +/-10.72 0.000% * 12.7025% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 119 68.43 +/-12.84 0.000% * 12.7025% (0.97 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 119 67.04 +/-11.50 0.000% * 11.1169% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 119 61.02 +/-11.60 0.001% * 3.7907% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 119 67.28 +/-12.65 0.000% * 5.7458% (0.44 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 119 71.33 +/-11.66 0.000% * 9.7943% (0.75 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 119 71.04 +/-12.81 0.000% * 6.7427% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 119 75.11 +/-12.72 0.000% * 7.7732% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 119 76.15 +/-13.09 0.000% * 6.7427% (0.52 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 119 67.78 +/-10.31 0.000% * 1.9774% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.27 A, eliminated. Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 3.05, residual support = 8.91: O HA PHE 91 - HN LYS+ 92 2.33 +/- 0.07 98.730% * 94.3720% (0.10 3.05 8.91) = 99.993% kept HA ASP- 93 - HN LYS+ 92 5.04 +/- 0.16 0.968% * 0.5831% (0.10 0.02 4.95) = 0.006% HA ASP- 90 - HN LYS+ 92 6.32 +/- 0.10 0.250% * 0.1784% (0.03 0.02 0.11) = 0.000% HA SER 45 - HN LYS+ 92 8.67 +/- 0.98 0.047% * 0.6545% (0.11 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 92 13.43 +/- 1.26 0.003% * 0.4742% (0.08 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 92 15.50 +/- 0.82 0.001% * 0.7217% (0.12 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 92 16.94 +/- 0.81 0.001% * 0.8993% (0.15 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 92 22.69 +/- 2.98 0.000% * 0.2506% (0.04 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 25.09 +/- 1.33 0.000% * 0.8699% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 92 24.32 +/- 1.29 0.000% * 0.6888% (0.11 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 92 21.50 +/- 0.71 0.000% * 0.3075% (0.05 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 280 (1.66, 8.05, 124.02 ppm): 8 chemical-shift based assignments, quality = 0.0464, support = 1.84, residual support = 10.1: QD LYS+ 92 - HN LYS+ 92 2.84 +/- 0.46 99.561% * 86.1751% (0.05 1.84 10.09) = 99.997% kept HB2 ARG+ 47 - HN LYS+ 92 7.89 +/- 0.83 0.434% * 0.6016% (0.03 0.02 0.02) = 0.003% QD LYS+ 99 - HN LYS+ 92 18.69 +/- 2.32 0.002% * 3.0133% (0.15 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 92 20.15 +/- 1.99 0.001% * 2.7265% (0.13 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 92 20.00 +/- 1.44 0.001% * 2.2076% (0.11 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 92 62.25 +/- 9.83 0.000% * 2.8759% (0.14 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 92 66.02 +/-10.56 0.000% * 1.3630% (0.07 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 92 69.44 +/-11.17 0.000% * 1.0370% (0.05 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.126, support = 2.87, residual support = 10.1: QG LYS+ 92 - HN LYS+ 92 2.71 +/- 0.77 99.899% * 95.0382% (0.13 2.87 10.09) = 99.999% kept HG12 ILE 48 - HN LYS+ 92 10.91 +/- 1.38 0.061% * 0.6352% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 92 14.60 +/- 1.14 0.011% * 0.3394% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 92 17.24 +/- 1.39 0.004% * 0.7776% (0.15 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 92 17.03 +/- 1.64 0.005% * 0.5760% (0.11 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 92 18.88 +/- 2.55 0.005% * 0.5760% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 92 15.99 +/- 1.65 0.007% * 0.2502% (0.05 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 92 16.92 +/- 1.68 0.005% * 0.1766% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 92 23.35 +/- 1.19 0.001% * 0.7915% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 92 26.51 +/- 1.30 0.000% * 0.3261% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 92 53.75 +/- 8.38 0.000% * 0.5132% (0.10 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 2.55, residual support = 10.1: O HA LYS+ 92 - HN LYS+ 92 2.90 +/- 0.03 99.722% * 93.9181% (0.11 2.55 10.09) = 99.998% kept HB THR 85 - HN LYS+ 92 11.46 +/- 1.45 0.082% * 0.9572% (0.15 0.02 0.02) = 0.001% HA GLU- 94 - HN LYS+ 92 8.33 +/- 0.43 0.192% * 0.3294% (0.05 0.02 0.02) = 0.001% HA LYS+ 99 - HN LYS+ 92 19.70 +/- 2.51 0.002% * 0.7380% (0.11 0.02 0.02) = 0.000% HA GLU- 101 - HN LYS+ 92 23.92 +/- 3.13 0.000% * 0.6634% (0.10 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 21.38 +/- 1.18 0.001% * 0.3294% (0.05 0.02 0.02) = 0.000% HA GLU- 3 - HN LYS+ 92 29.17 +/- 1.43 0.000% * 0.9135% (0.14 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 25.03 +/- 1.60 0.000% * 0.2150% (0.03 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 32.68 +/- 1.71 0.000% * 0.7380% (0.11 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 31.35 +/- 1.37 0.000% * 0.2408% (0.04 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 64.15 +/-10.45 0.000% * 0.9572% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0293, support = 0.0197, residual support = 0.0197: HD3 ARG+ 47 - HN LYS+ 92 6.32 +/- 0.95 99.632% * 11.8092% (0.03 0.02 0.02) = 98.359% kept HE2 LYS+ 58 - HN LYS+ 92 17.80 +/- 1.55 0.297% * 59.1449% (0.15 0.02 0.02) = 1.469% HB2 TYR 100 - HN LYS+ 92 23.64 +/- 2.93 0.071% * 29.0459% (0.07 0.02 0.02) = 0.172% Distance limit 5.17 A violated in 17 structures by 1.23 A, eliminated. Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 4 chemical-shift based assignments, quality = 0.0715, support = 0.0197, residual support = 0.0197: HA ASP- 112 - HN LYS+ 118 18.77 +/- 0.66 98.603% * 17.2258% (0.07 0.02 0.02) = 98.344% kept HA ASP- 105 - HN LYS+ 118 40.22 +/- 1.54 1.061% * 17.2258% (0.07 0.02 0.02) = 1.058% HA TYR 100 - HN LYS+ 118 53.66 +/- 4.64 0.214% * 25.0216% (0.11 0.02 0.02) = 0.310% HB THR 10 - HN LYS+ 118 70.05 +/-13.57 0.123% * 40.5268% (0.17 0.02 0.02) = 0.288% Distance limit 5.20 A violated in 20 structures by 13.58 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 0.237, residual support = 0.233: HA LYS+ 119 - HN LYS+ 118 5.02 +/- 0.11 89.970% * 83.4751% (0.24 0.24 0.23) = 99.764% kept HA LYS+ 120 - HN LYS+ 118 7.71 +/- 0.34 7.223% * 1.2355% (0.04 0.02 0.02) = 0.119% HA ARG+ 115 - HN LYS+ 118 8.98 +/- 0.21 2.807% * 3.1629% (0.11 0.02 0.02) = 0.118% HA THR 106 - HN LYS+ 118 37.17 +/- 1.45 0.001% * 1.2355% (0.04 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 118 61.45 +/-10.92 0.000% * 6.3270% (0.21 0.02 0.02) = 0.000% HA1 GLY 72 - HN LYS+ 118 70.40 +/-12.74 0.000% * 4.5639% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.235, residual support = 0.235: QD LYS+ 118 - HN LYS+ 118 4.09 +/- 0.19 100.000% * 59.5455% (0.16 0.24 0.24) = 100.000% kept QD LYS+ 69 - HN LYS+ 118 60.17 +/-12.21 0.000% * 3.3019% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 118 63.76 +/-12.85 0.000% * 7.2191% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 118 65.43 +/-11.48 0.000% * 6.7987% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LYS+ 118 66.92 +/-13.64 0.000% * 6.7987% (0.22 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 118 58.28 +/-12.16 0.000% * 2.7641% (0.09 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 118 67.80 +/-11.22 0.000% * 7.2191% (0.23 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 118 56.10 +/- 8.79 0.000% * 1.4575% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 118 72.78 +/-12.67 0.000% * 4.8952% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 6.69, residual support = 54.9: QD LYS+ 69 - HN ASP- 70 3.23 +/- 0.61 67.659% * 72.0346% (0.57 6.80 54.86) = 88.640% kept HB3 LYS+ 69 - HN ASP- 70 3.94 +/- 0.38 23.354% * 26.7288% (0.25 5.83 54.86) = 11.353% kept QD LYS+ 66 - HN ASP- 70 4.52 +/- 0.25 8.776% * 0.0428% (0.12 0.02 5.80) = 0.007% HG LEU 61 - HN ASP- 70 9.11 +/- 0.87 0.142% * 0.0679% (0.18 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 70 11.07 +/- 1.31 0.042% * 0.1866% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 70 14.67 +/- 0.95 0.008% * 0.2254% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 70 13.53 +/- 0.22 0.011% * 0.1241% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 70 18.66 +/- 0.65 0.002% * 0.1773% (0.48 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 70 19.41 +/- 0.25 0.001% * 0.1383% (0.37 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 70 16.26 +/- 0.28 0.004% * 0.0483% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ASP- 70 17.68 +/- 0.68 0.002% * 0.0679% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 70 52.64 +/-10.61 0.000% * 0.1580% (0.43 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 6.03, residual support = 61.4: O HB2 ASP- 70 - HN ASP- 70 2.12 +/- 0.14 99.920% * 98.0582% (0.66 6.03 61.44) = 100.000% kept HB2 ASP- 63 - HN ASP- 70 7.86 +/- 0.30 0.040% * 0.3252% (0.66 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 70 9.15 +/- 1.59 0.031% * 0.2827% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 70 10.85 +/- 0.34 0.006% * 0.3252% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 70 14.28 +/- 1.24 0.001% * 0.1112% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 16.12 +/- 0.58 0.001% * 0.1715% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 16.40 +/- 0.77 0.001% * 0.1112% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 16.41 +/- 0.17 0.001% * 0.0571% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 70 22.09 +/- 0.31 0.000% * 0.1845% (0.37 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 28.78 +/- 0.48 0.000% * 0.3230% (0.65 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 39.38 +/- 7.26 0.000% * 0.0503% (0.10 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.496, support = 5.38, residual support = 60.9: O HA ASP- 70 - HN ASP- 70 2.84 +/- 0.01 91.685% * 73.9581% (0.50 5.42 61.44) = 97.118% kept HB2 SER 67 - HN ASP- 70 4.32 +/- 0.28 8.198% * 24.5380% (0.22 4.03 43.92) = 2.881% kept HA VAL 4 - HN ASP- 70 10.03 +/- 0.34 0.048% * 0.2731% (0.50 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 70 9.93 +/- 0.11 0.050% * 0.0551% (0.10 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 70 13.56 +/- 0.30 0.008% * 0.2985% (0.55 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 70 15.18 +/- 0.31 0.004% * 0.3542% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 70 14.45 +/- 0.50 0.005% * 0.0796% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 70 20.66 +/- 0.27 0.001% * 0.0891% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 70 45.28 +/- 9.51 0.000% * 0.3542% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 6.03, residual support = 61.4: O HB3 ASP- 70 - HN ASP- 70 3.03 +/- 0.21 99.944% * 98.7832% (0.64 6.03 61.44) = 100.000% kept QB ASN 29 - HN ASP- 70 11.55 +/- 0.43 0.036% * 0.0756% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 70 15.75 +/- 0.48 0.005% * 0.3364% (0.65 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 70 23.87 +/- 4.95 0.002% * 0.3327% (0.65 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 15.15 +/- 0.25 0.007% * 0.0594% (0.12 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 20.42 +/- 4.20 0.006% * 0.0672% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 70 30.15 +/- 5.51 0.000% * 0.2059% (0.40 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 45.09 +/- 9.82 0.000% * 0.1396% (0.27 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.89, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.25, support = 5.79, residual support = 52.7: HB2 LYS+ 69 - HN ASP- 70 3.05 +/- 0.45 94.941% * 50.4935% (0.25 5.85 54.86) = 95.610% kept HB2 LYS+ 66 - HN ASP- 70 5.95 +/- 0.63 4.710% * 46.7030% (0.30 4.53 5.80) = 4.387% kept HG3 GLU- 3 - HN ASP- 70 8.62 +/- 0.54 0.279% * 0.4598% (0.66 0.02 0.02) = 0.003% QB GLU- 98 - HN ASP- 70 16.63 +/- 3.03 0.007% * 0.3158% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 70 15.54 +/- 0.40 0.007% * 0.3158% (0.45 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 70 14.15 +/- 0.28 0.012% * 0.1568% (0.22 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 70 14.49 +/- 1.00 0.012% * 0.1568% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 70 12.57 +/- 0.26 0.025% * 0.0709% (0.10 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 70 21.74 +/- 4.54 0.002% * 0.4506% (0.65 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 70 20.67 +/- 0.67 0.001% * 0.4123% (0.59 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 70 21.90 +/- 0.51 0.001% * 0.3840% (0.55 0.02 0.02) = 0.000% HB3 GLN 56 - HN ASP- 70 19.41 +/- 0.27 0.002% * 0.0805% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.651, support = 5.25, residual support = 32.1: HB3 SER 67 - HN ASP- 70 3.16 +/- 0.47 82.967% * 29.2594% (0.65 3.65 43.92) = 67.179% kept HA LEU 68 - HN ASP- 70 4.23 +/- 0.06 16.978% * 69.8549% (0.66 8.54 8.04) = 32.820% kept QB SER 95 - HN ASP- 70 11.15 +/- 0.22 0.049% * 0.1188% (0.48 0.02 0.02) = 0.000% HA LYS+ 33 - HN ASP- 70 17.41 +/- 0.31 0.003% * 0.1059% (0.43 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 70 23.67 +/- 0.34 0.001% * 0.1637% (0.66 0.02 0.02) = 0.000% HA VAL 39 - HN ASP- 70 23.61 +/- 0.43 0.001% * 0.1310% (0.53 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 70 23.13 +/- 0.38 0.001% * 0.0927% (0.37 0.02 0.02) = 0.000% HB THR 41 - HN ASP- 70 25.32 +/- 0.40 0.000% * 0.1188% (0.48 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 70 41.11 +/- 8.02 0.000% * 0.1548% (0.62 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.368, support = 6.12, residual support = 74.3: QD1 LEU 71 - HN ASP- 70 4.27 +/- 0.04 86.644% * 33.6800% (0.32 5.89 74.30) = 77.367% kept HB3 LEU 71 - HN ASP- 70 5.85 +/- 0.02 13.093% * 65.2013% (0.53 6.93 74.30) = 22.633% kept QB ARG+ 78 - HN ASP- 70 15.08 +/- 0.13 0.045% * 0.1331% (0.37 0.02 0.02) = 0.000% HB VAL 4 - HN ASP- 70 12.49 +/- 0.76 0.150% * 0.0363% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 70 16.66 +/- 0.75 0.026% * 0.1963% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 70 17.74 +/- 1.05 0.018% * 0.1144% (0.32 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 70 22.50 +/- 0.63 0.004% * 0.2268% (0.64 0.02 0.02) = 0.000% QB LYS+ 92 - HN ASP- 70 18.69 +/- 1.35 0.014% * 0.0465% (0.13 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 70 21.55 +/- 0.68 0.005% * 0.0966% (0.27 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 70 38.26 +/- 7.22 0.000% * 0.1237% (0.35 0.02 0.02) = 0.000% QB LYS+ 119 - HN ASP- 70 62.37 +/-11.47 0.000% * 0.0725% (0.20 0.02 0.02) = 0.000% QB LYS+ 120 - HN ASP- 70 65.86 +/-11.89 0.000% * 0.0725% (0.20 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 5.56, residual support = 28.8: T HN THR 62 - HN ASP- 63 2.58 +/- 0.07 99.997% * 99.7489% (0.64 5.56 28.77) = 100.000% kept HN ARG+ 78 - HN ASP- 63 14.49 +/- 0.24 0.003% * 0.2511% (0.45 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 4.75, residual support = 26.0: O HB3 ASP- 63 - HN ASP- 63 2.12 +/- 0.15 99.972% * 99.3429% (0.73 4.75 25.99) = 100.000% kept QB MET 96 - HN ASP- 63 8.83 +/- 0.84 0.025% * 0.1441% (0.25 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 63 12.21 +/- 0.28 0.003% * 0.4077% (0.71 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 63 23.18 +/- 0.67 0.000% * 0.1053% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 311 (2.92, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 4.75, residual support = 26.0: O HB2 ASP- 63 - HN ASP- 63 3.06 +/- 0.24 99.748% * 97.6517% (0.73 4.75 25.99) = 99.999% kept HB2 ASP- 70 - HN ASP- 63 9.77 +/- 0.40 0.104% * 0.4116% (0.73 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 63 10.76 +/- 0.28 0.058% * 0.4116% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 63 11.41 +/- 0.61 0.043% * 0.2502% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 63 12.33 +/- 0.57 0.027% * 0.1147% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 63 15.92 +/- 0.98 0.006% * 0.3808% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 63 14.11 +/- 0.93 0.012% * 0.1147% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 63 21.74 +/- 0.44 0.001% * 0.2668% (0.48 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 63 25.95 +/- 0.63 0.000% * 0.3981% (0.71 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.728, support = 4.5, residual support = 26.0: O HA ASP- 63 - HN ASP- 63 2.82 +/- 0.05 99.807% * 98.8998% (0.73 4.50 25.99) = 100.000% kept HA SER 27 - HN ASP- 63 8.06 +/- 0.30 0.189% * 0.2157% (0.36 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 63 17.00 +/- 0.17 0.002% * 0.3548% (0.59 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 63 18.97 +/- 0.66 0.001% * 0.4192% (0.70 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 63 21.72 +/- 0.34 0.000% * 0.1105% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 2.24, residual support = 8.94: QD2 LEU 71 - HN ASP- 63 3.21 +/- 0.16 99.559% * 97.7917% (0.64 2.24 8.94) = 99.997% kept HB3 LEU 50 - HN ASP- 63 8.33 +/- 0.15 0.334% * 0.8722% (0.64 0.02 0.02) = 0.003% QB ALA 81 - HN ASP- 63 10.38 +/- 0.38 0.094% * 0.3430% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 63 14.55 +/- 0.41 0.012% * 0.9931% (0.73 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.6, residual support = 28.8: O HA THR 62 - HN ASP- 63 3.30 +/- 0.05 98.781% * 97.5422% (0.73 3.60 28.77) = 99.997% kept HA ASP- 93 - HN ASP- 63 7.41 +/- 0.75 0.995% * 0.2449% (0.33 0.02 0.02) = 0.003% HA MET 96 - HN ASP- 63 9.92 +/- 0.56 0.143% * 0.3092% (0.42 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 63 11.48 +/- 0.70 0.060% * 0.3092% (0.42 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 63 14.97 +/- 1.00 0.012% * 0.5042% (0.68 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 16.61 +/- 0.41 0.006% * 0.1686% (0.23 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 63 21.62 +/- 0.38 0.001% * 0.5042% (0.68 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 63 23.47 +/- 0.31 0.001% * 0.4174% (0.56 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 4.6, residual support = 10.7: QD1 LEU 28 - HN ASP- 63 2.07 +/- 0.24 100.000% *100.0000% (0.70 4.60 10.67) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.523, support = 2.39, residual support = 5.31: QD2 LEU 61 - HN ASP- 63 4.71 +/- 0.37 41.756% * 57.5790% (0.73 1.72 0.89) = 54.686% kept QD2 LEU 28 - HN ASP- 63 4.57 +/- 0.24 48.848% * 40.7200% (0.28 3.21 10.67) = 45.243% kept HG LEU 71 - HN ASP- 63 6.23 +/- 0.20 7.733% * 0.3559% (0.39 0.02 8.94) = 0.063% QG2 ILE 79 - HN ASP- 63 8.99 +/- 0.33 0.848% * 0.2539% (0.28 0.02 0.02) = 0.005% QG2 VAL 84 - HN ASP- 63 10.03 +/- 0.44 0.462% * 0.2307% (0.25 0.02 0.02) = 0.002% QD2 LEU 7 - HN ASP- 63 11.62 +/- 0.50 0.187% * 0.2088% (0.23 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 63 14.55 +/- 0.41 0.048% * 0.4289% (0.47 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 63 14.19 +/- 0.45 0.055% * 0.1185% (0.13 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 63 13.91 +/- 0.53 0.063% * 0.1044% (0.11 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 3.58, residual support = 28.8: HB THR 62 - HN ASP- 63 4.58 +/- 0.03 82.971% * 97.9015% (0.70 3.58 28.77) = 99.959% kept HA LEU 71 - HN ASP- 63 6.23 +/- 0.29 13.516% * 0.1606% (0.20 0.02 8.94) = 0.027% HB2 SER 27 - HN ASP- 63 7.86 +/- 0.35 3.382% * 0.3269% (0.42 0.02 0.02) = 0.014% HA LEU 35 - HN ASP- 63 15.09 +/- 0.26 0.065% * 0.4823% (0.61 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 63 15.12 +/- 0.38 0.065% * 0.0891% (0.11 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 63 42.89 +/- 5.57 0.000% * 0.4823% (0.61 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 63 48.20 +/- 7.29 0.000% * 0.5573% (0.71 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.04 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.614, support = 0.0191, residual support = 0.0191: HG12 ILE 48 - HN ASP- 63 7.33 +/- 0.36 59.143% * 12.4327% (0.64 0.02 0.02) = 63.797% kept HB3 LEU 31 - HN ASP- 63 9.73 +/- 0.62 12.013% * 13.5582% (0.70 0.02 0.02) = 14.132% kept QG LYS+ 92 - HN ASP- 63 10.08 +/- 1.35 12.016% * 12.8541% (0.66 0.02 0.02) = 13.401% kept HG13 ILE 79 - HN ASP- 63 11.01 +/- 0.50 5.329% * 9.2719% (0.48 0.02 0.02) = 4.287% kept HB3 LYS+ 58 - HN ASP- 63 11.60 +/- 0.27 3.806% * 4.6532% (0.24 0.02 0.02) = 1.537% HG LEU 50 - HN ASP- 63 10.91 +/- 0.28 5.508% * 2.5101% (0.13 0.02 0.02) = 1.199% QG LYS+ 21 - HN ASP- 63 16.63 +/- 0.56 0.450% * 14.3010% (0.73 0.02 0.02) = 0.558% QG2 THR 10 - HN ASP- 63 14.55 +/- 0.41 0.979% * 6.0559% (0.31 0.02 0.02) = 0.514% QG LYS+ 99 - HN ASP- 63 16.52 +/- 1.63 0.585% * 9.2719% (0.48 0.02 0.02) = 0.470% HB3 LYS+ 21 - HN ASP- 63 19.47 +/- 0.29 0.171% * 6.9765% (0.36 0.02 0.02) = 0.103% QB ALA 116 - HN ASP- 63 51.63 +/- 7.81 0.001% * 8.1146% (0.42 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.515, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HN ASP- 63 8.64 +/- 0.56 30.011% * 16.3798% (0.56 0.02 0.02) = 46.238% kept HB2 LEU 50 - HN ASP- 63 9.69 +/- 0.13 14.395% * 13.8652% (0.48 0.02 0.02) = 18.774% kept QB LYS+ 32 - HN ASP- 63 8.09 +/- 0.34 43.085% * 3.3070% (0.11 0.02 0.02) = 13.402% kept HB3 MET 46 - HN ASP- 63 11.56 +/- 0.45 5.038% * 20.2748% (0.70 0.02 0.02) = 9.608% kept HG LEU 35 - HN ASP- 63 12.59 +/- 0.62 3.076% * 21.4331% (0.73 0.02 0.02) = 6.202% kept HB2 LEU 35 - HN ASP- 63 13.04 +/- 0.81 2.586% * 21.4331% (0.73 0.02 0.02) = 5.214% kept HB VAL 82 - HN ASP- 63 14.19 +/- 1.43 1.809% * 3.3070% (0.11 0.02 0.02) = 0.563% Distance limit 5.50 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 0.0198, residual support = 0.0198: HA GLU- 60 - HN ASP- 63 6.90 +/- 0.10 93.539% * 5.9047% (0.13 0.02 0.02) = 78.935% kept HA ILE 79 - HN ASP- 63 11.17 +/- 0.25 5.283% * 21.8110% (0.48 0.02 0.02) = 16.469% kept HA ASP- 83 - HN ASP- 63 15.38 +/- 0.29 0.775% * 33.7160% (0.73 0.02 0.02) = 3.735% kept HA THR 10 - HN ASP- 63 18.01 +/- 0.24 0.298% * 10.4063% (0.23 0.02 0.02) = 0.444% HA ASP- 54 - HN ASP- 63 21.46 +/- 0.19 0.104% * 28.1619% (0.61 0.02 0.02) = 0.417% Distance limit 5.50 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.348, support = 0.0192, residual support = 10.3: QD LYS+ 66 - HN ASP- 63 5.19 +/- 0.42 92.828% * 6.4638% (0.33 0.02 11.75) = 88.016% kept HG2 ARG+ 47 - HN ASP- 63 9.75 +/- 0.76 2.455% * 14.1320% (0.72 0.02 0.02) = 5.089% kept QD LYS+ 58 - HN ASP- 63 10.84 +/- 1.01 1.411% * 14.2899% (0.73 0.02 0.02) = 2.957% kept HB3 GLN 49 - HN ASP- 63 10.87 +/- 0.28 1.255% * 7.0178% (0.36 0.02 0.02) = 1.292% HB3 LYS+ 58 - HN ASP- 63 11.60 +/- 0.27 0.815% * 6.6008% (0.34 0.02 0.02) = 0.790% HG3 LYS+ 34 - HN ASP- 63 13.44 +/- 1.09 0.361% * 14.1320% (0.72 0.02 0.02) = 0.748% QD LYS+ 69 - HN ASP- 63 12.03 +/- 0.55 0.651% * 7.5854% (0.39 0.02 0.02) = 0.725% HB2 LEU 57 - HN ASP- 63 14.78 +/- 0.35 0.194% * 12.9301% (0.66 0.02 0.02) = 0.368% HB3 LEU 37 - HN ASP- 63 20.39 +/- 0.31 0.028% * 3.2098% (0.16 0.02 0.02) = 0.013% QB ARG+ 115 - HN ASP- 63 52.48 +/- 8.66 0.000% * 13.6384% (0.70 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 3 structures by 0.08 A, kept. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.89, residual support = 19.8: HN GLY 64 - HN ASP- 63 2.80 +/- 0.24 99.662% * 97.1632% (0.64 3.89 19.78) = 99.999% kept T HN MET 96 - HN ASP- 63 8.31 +/- 0.66 0.181% * 0.3259% (0.42 0.02 0.02) = 0.001% HN LEU 31 - HN ASP- 63 9.20 +/- 0.32 0.094% * 0.5163% (0.66 0.02 0.02) = 0.000% HN ASP- 93 - HN ASP- 63 10.04 +/- 0.70 0.055% * 0.1282% (0.16 0.02 0.02) = 0.000% HN LYS+ 99 - HN ASP- 63 15.65 +/- 1.48 0.004% * 0.2802% (0.36 0.02 0.02) = 0.000% HN GLY 86 - HN ASP- 63 18.02 +/- 0.68 0.002% * 0.4993% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HN ASP- 63 18.44 +/- 0.70 0.001% * 0.4808% (0.61 0.02 0.02) = 0.000% T HN GLY 108 - HN ASP- 63 39.37 +/- 4.80 0.000% * 0.2802% (0.36 0.02 0.02) = 0.000% HN ARG+ 115 - HN ASP- 63 57.79 +/- 9.41 0.000% * 0.3259% (0.42 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.51, residual support = 20.9: O HA ASP- 83 - HN VAL 84 2.31 +/- 0.04 99.994% * 98.9390% (0.83 4.51 20.91) = 100.000% kept HA ILE 79 - HN VAL 84 13.80 +/- 0.43 0.002% * 0.3875% (0.74 0.02 0.02) = 0.000% HA THR 10 - HN VAL 84 12.99 +/- 0.36 0.003% * 0.2258% (0.43 0.02 0.02) = 0.000% HA ASP- 54 - HN VAL 84 25.23 +/- 0.46 0.000% * 0.4477% (0.85 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.84, 8.65, 123.02 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 4.61, residual support = 61.8: QG2 VAL 84 - HN VAL 84 2.12 +/- 0.28 79.635% * 46.5181% (0.86 4.46 61.77) = 78.336% kept QG1 VAL 84 - HN VAL 84 2.82 +/- 0.44 19.707% * 51.9777% (0.83 5.16 61.77) = 21.661% kept QG2 VAL 39 - HN VAL 84 5.04 +/- 0.36 0.625% * 0.2086% (0.86 0.02 0.02) = 0.003% QG2 ILE 79 - HN VAL 84 10.16 +/- 0.37 0.008% * 0.2053% (0.85 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 84 10.49 +/- 0.36 0.007% * 0.2053% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 84 10.70 +/- 0.30 0.006% * 0.1501% (0.62 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 84 10.94 +/- 0.58 0.006% * 0.1205% (0.50 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 84 12.15 +/- 0.54 0.003% * 0.1908% (0.79 0.02 0.02) = 0.000% QD2 LEU 61 - HN VAL 84 12.02 +/- 0.91 0.003% * 0.0421% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 84 15.83 +/- 0.40 0.001% * 0.1376% (0.57 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 84 15.72 +/- 0.38 0.001% * 0.0592% (0.25 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 84 19.18 +/- 0.37 0.000% * 0.1846% (0.76 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 0.0197, residual support = 0.0197: HA ILE 48 - HN VAL 84 8.95 +/- 0.44 98.443% * 37.0925% (0.83 0.02 0.02) = 98.548% kept HA GLU- 19 - HN VAL 84 19.04 +/- 0.61 1.093% * 39.1245% (0.88 0.02 0.02) = 1.154% HA ASP- 6 - HN VAL 84 21.92 +/- 0.39 0.464% * 23.7830% (0.53 0.02 0.02) = 0.298% Distance limit 4.92 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 4.6, residual support = 61.8: O HA VAL 84 - HN VAL 84 2.91 +/- 0.04 94.430% * 97.5641% (0.86 4.60 61.77) = 99.992% kept HA THR 85 - HN VAL 84 4.73 +/- 0.18 5.338% * 0.1204% (0.25 0.02 28.34) = 0.007% HA GLU- 89 - HN VAL 84 8.59 +/- 1.26 0.198% * 0.4178% (0.85 0.02 0.02) = 0.001% HA LEU 37 - HN VAL 84 11.88 +/- 0.47 0.021% * 0.4178% (0.85 0.02 0.02) = 0.000% HB THR 14 - HN VAL 84 13.57 +/- 0.66 0.010% * 0.4290% (0.87 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 84 18.97 +/- 3.03 0.003% * 0.4319% (0.88 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 84 21.42 +/- 0.60 0.001% * 0.0668% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 67.01 +/-11.83 0.000% * 0.4319% (0.88 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 58.55 +/-11.21 0.000% * 0.1204% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 6.21, residual support = 54.7: HA MET 46 - HN VAL 84 2.52 +/- 0.41 99.935% * 99.8114% (0.67 6.21 54.74) = 100.000% kept HA THR 11 - HN VAL 84 8.85 +/- 0.42 0.065% * 0.1886% (0.40 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.69, residual support = 20.9: HB3 ASP- 83 - HN VAL 84 4.53 +/- 0.20 99.966% * 98.7298% (0.33 4.69 20.91) = 100.000% kept HG3 MET 26 - HN VAL 84 18.11 +/- 0.48 0.026% * 1.1185% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN VAL 84 21.96 +/- 0.49 0.008% * 0.1517% (0.12 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 2.11, residual support = 5.75: QG1 VAL 82 - HN VAL 84 5.08 +/- 0.47 78.656% * 97.7039% (0.57 2.11 5.75) = 99.933% kept QD1 ILE 48 - HN VAL 84 6.66 +/- 0.39 17.945% * 0.2212% (0.14 0.02 0.02) = 0.052% QD1 LEU 31 - HN VAL 84 10.33 +/- 0.54 1.259% * 0.3575% (0.22 0.02 0.02) = 0.006% QG2 THR 10 - HN VAL 84 10.70 +/- 0.30 0.978% * 0.4023% (0.25 0.02 0.02) = 0.005% QD1 ILE 79 - HN VAL 84 11.71 +/- 0.55 0.589% * 0.3192% (0.20 0.02 0.02) = 0.002% QD1 LEU 57 - HN VAL 84 12.25 +/- 0.65 0.448% * 0.3192% (0.20 0.02 0.02) = 0.002% QG2 VAL 73 - HN VAL 84 15.33 +/- 0.38 0.114% * 0.3575% (0.22 0.02 0.02) = 0.001% QG2 VAL 4 - HN VAL 84 22.22 +/- 0.36 0.012% * 0.3192% (0.20 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 7 structures by 0.31 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.823, support = 4.93, residual support = 61.2: O HB VAL 84 - HN VAL 84 3.41 +/- 0.47 77.283% * 75.7968% (0.88 4.78 61.77) = 91.727% kept HG2 MET 46 - HN VAL 84 4.39 +/- 0.42 22.641% * 23.3334% (0.20 6.59 54.74) = 8.273% kept HB2 GLN 49 - HN VAL 84 11.26 +/- 0.57 0.071% * 0.3151% (0.87 0.02 0.02) = 0.000% HB3 TYR 22 - HN VAL 84 18.86 +/- 0.41 0.003% * 0.3117% (0.86 0.02 0.02) = 0.000% HG2 GLU- 19 - HN VAL 84 20.58 +/- 0.49 0.002% * 0.2430% (0.67 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.00, 8.65, 123.02 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 2.38, residual support = 3.99: QG2 THR 41 - HN VAL 84 3.59 +/- 0.37 96.765% * 93.3904% (0.46 2.38 3.99) = 99.965% kept QG1 VAL 43 - HN VAL 84 7.60 +/- 0.63 1.507% * 1.4767% (0.87 0.02 0.02) = 0.025% QG2 VAL 43 - HN VAL 84 7.75 +/- 0.25 1.133% * 0.2609% (0.15 0.02 0.02) = 0.003% QG2 THR 62 - HN VAL 84 9.77 +/- 0.62 0.325% * 0.7839% (0.46 0.02 0.02) = 0.003% QG2 THR 10 - HN VAL 84 10.70 +/- 0.30 0.166% * 1.4856% (0.88 0.02 0.02) = 0.003% QG1 VAL 38 - HN VAL 84 11.58 +/- 0.40 0.099% * 1.4094% (0.83 0.02 0.02) = 0.002% QG2 THR 106 - HN VAL 84 30.63 +/- 7.07 0.004% * 1.1930% (0.71 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.72, residual support = 20.9: HB2 ASP- 83 - HN VAL 84 3.91 +/- 0.45 97.446% * 99.5781% (0.20 4.72 20.91) = 99.989% kept HB3 ASN 12 - HN VAL 84 7.99 +/- 0.86 2.554% * 0.4219% (0.20 0.02 0.02) = 0.011% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 7.84, residual support = 57.8: HB3 SER 45 - HN VAL 84 3.49 +/- 0.39 94.805% * 98.3830% (0.83 7.84 57.81) = 99.992% kept HB THR 41 - HN VAL 84 6.14 +/- 0.47 4.578% * 0.1396% (0.46 0.02 3.99) = 0.007% HA VAL 39 - HN VAL 84 9.08 +/- 0.42 0.380% * 0.1609% (0.53 0.02 0.02) = 0.001% HA LYS+ 33 - HN VAL 84 10.88 +/- 0.39 0.131% * 0.2216% (0.74 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 84 12.96 +/- 0.39 0.045% * 0.2027% (0.67 0.02 0.02) = 0.000% QB SER 95 - HN VAL 84 12.82 +/- 0.62 0.048% * 0.1396% (0.46 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 84 19.14 +/- 0.36 0.004% * 0.2510% (0.83 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 84 17.58 +/- 0.74 0.008% * 0.0591% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 84 23.05 +/- 0.34 0.001% * 0.2301% (0.76 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 84 40.41 +/- 8.68 0.001% * 0.2124% (0.71 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 5.91, residual support = 47.4: HN ARG+ 47 - HN VAL 84 3.95 +/- 0.39 100.000% *100.0000% (0.83 5.91 47.39) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 7.37, residual support = 57.8: HB2 SER 45 - HN VAL 84 4.38 +/- 0.56 99.374% * 99.0160% (0.67 7.37 57.81) = 99.998% kept HA1 GLY 40 - HN VAL 84 10.57 +/- 0.40 0.610% * 0.3244% (0.81 0.02 0.02) = 0.002% HD2 PRO 23 - HN VAL 84 21.21 +/- 0.37 0.009% * 0.1576% (0.40 0.02 0.02) = 0.000% HB THR 106 - HN VAL 84 35.34 +/- 8.21 0.002% * 0.3445% (0.86 0.02 0.02) = 0.000% HA1 GLY 25 - HN VAL 84 23.75 +/- 0.36 0.005% * 0.1576% (0.40 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.62, residual support = 28.3: QG2 THR 85 - HN VAL 84 4.15 +/- 0.50 99.489% * 99.4199% (0.88 3.62 28.34) = 99.998% kept QG2 THR 10 - HN VAL 84 10.70 +/- 0.30 0.440% * 0.3332% (0.53 0.02 0.02) = 0.001% HB3 LEU 61 - HN VAL 84 14.45 +/- 0.42 0.072% * 0.2469% (0.40 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 4.06, residual support = 25.6: O HA ASP- 93 - HN GLU- 94 2.36 +/- 0.01 94.570% * 96.6632% (0.77 4.06 25.65) = 99.991% kept HA THR 62 - HN GLU- 94 4.21 +/- 0.79 5.086% * 0.1369% (0.22 0.02 0.02) = 0.008% HA MET 96 - HN GLU- 94 6.99 +/- 0.92 0.250% * 0.4195% (0.68 0.02 0.02) = 0.001% HA SER 45 - HN GLU- 94 9.03 +/- 1.09 0.051% * 0.2672% (0.43 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 94 8.84 +/- 0.22 0.035% * 0.2461% (0.40 0.02 0.02) = 0.000% HA ASP- 90 - HN GLU- 94 11.67 +/- 0.57 0.007% * 0.2060% (0.33 0.02 0.02) = 0.000% HB THR 11 - HN GLU- 94 17.13 +/- 1.04 0.001% * 0.5297% (0.85 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 94 17.56 +/- 0.98 0.001% * 0.4923% (0.79 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 21.07 +/- 0.41 0.000% * 0.4395% (0.71 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 94 22.60 +/- 0.66 0.000% * 0.2888% (0.47 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 24.00 +/- 0.97 0.000% * 0.3108% (0.50 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 3.95, residual support = 10.6: O HA GLU- 94 - HN GLU- 94 2.85 +/- 0.05 99.051% * 96.8546% (0.74 3.95 10.64) = 99.998% kept HA LYS+ 92 - HN GLU- 94 6.24 +/- 0.05 0.899% * 0.1633% (0.25 0.02 0.02) = 0.002% HB THR 85 - HN GLU- 94 13.17 +/- 1.55 0.022% * 0.3562% (0.54 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 94 12.40 +/- 0.55 0.015% * 0.2633% (0.40 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 94 16.25 +/- 0.40 0.003% * 0.4905% (0.74 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 94 14.45 +/- 1.46 0.008% * 0.1633% (0.25 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 94 19.00 +/- 1.90 0.001% * 0.5873% (0.88 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 25.23 +/- 0.40 0.000% * 0.5094% (0.77 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 28.06 +/- 1.43 0.000% * 0.1633% (0.25 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 60.88 +/- 9.18 0.000% * 0.4488% (0.68 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 5.81, residual support = 12.5: HN SER 95 - HN GLU- 94 2.92 +/- 0.62 99.934% * 98.6607% (0.61 5.81 12.49) = 100.000% kept HN GLU- 98 - HN GLU- 94 11.23 +/- 1.36 0.043% * 0.4288% (0.77 0.02 0.02) = 0.000% HN LEU 50 - HN GLU- 94 13.26 +/- 0.61 0.021% * 0.1232% (0.22 0.02 0.02) = 0.000% HN ALA 13 - HN GLU- 94 19.26 +/- 0.96 0.002% * 0.3198% (0.57 0.02 0.02) = 0.000% HN ARG+ 110 - HN GLU- 94 43.13 +/- 5.76 0.000% * 0.4676% (0.84 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 347 (1.90, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 3.95, residual support = 10.6: O QB GLU- 94 - HN GLU- 94 2.73 +/- 0.22 99.893% * 96.7145% (0.68 3.95 10.64) = 100.000% kept HB2 LYS+ 66 - HN GLU- 94 11.67 +/- 0.75 0.020% * 0.5560% (0.77 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 94 10.49 +/- 1.37 0.053% * 0.1782% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 94 12.65 +/- 0.75 0.011% * 0.6353% (0.88 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 94 11.93 +/- 0.73 0.016% * 0.3120% (0.43 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 94 17.26 +/- 2.03 0.002% * 0.4146% (0.57 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 94 16.15 +/- 0.97 0.003% * 0.2635% (0.36 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 94 21.57 +/- 0.91 0.000% * 0.3372% (0.47 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 94 23.22 +/- 0.88 0.000% * 0.4898% (0.68 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLU- 94 25.87 +/- 0.76 0.000% * 0.0989% (0.14 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 348 (2.18, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.501, support = 6.65, residual support = 135.9: O HB2 GLU- 36 - HN GLU- 36 2.54 +/- 0.54 89.896% * 73.7497% (0.51 6.67 135.91) = 96.487% kept HG3 GLU- 36 - HN GLU- 36 4.39 +/- 0.45 10.023% * 24.0811% (0.18 6.27 135.91) = 3.513% kept HB ILE 48 - HN GLU- 36 9.74 +/- 0.28 0.045% * 0.1564% (0.36 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 36 12.34 +/- 0.31 0.011% * 0.2396% (0.56 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 36 13.20 +/- 0.46 0.007% * 0.2396% (0.56 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 36 13.45 +/- 0.70 0.006% * 0.2396% (0.56 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 36 15.35 +/- 2.12 0.004% * 0.2763% (0.64 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 36 14.89 +/- 0.46 0.004% * 0.2613% (0.61 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 36 15.62 +/- 0.71 0.003% * 0.2613% (0.61 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 36 18.20 +/- 2.90 0.002% * 0.2738% (0.63 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 36 21.25 +/- 1.17 0.000% * 0.2212% (0.51 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.78, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.55, support = 0.0189, residual support = 0.0189: HD2 LYS+ 20 - HN GLU- 36 10.16 +/- 0.34 49.345% * 21.1781% (0.63 0.02 0.02) = 63.912% kept HB2 LEU 61 - HN GLU- 36 12.44 +/- 0.33 14.757% * 20.9441% (0.63 0.02 0.02) = 18.902% kept QD1 LEU 71 - HN GLU- 36 11.26 +/- 0.27 26.652% * 7.2885% (0.22 0.02 0.02) = 11.880% kept QB ARG+ 78 - HN GLU- 36 14.16 +/- 0.28 6.721% * 5.9409% (0.18 0.02 0.02) = 2.442% HB3 LYS+ 66 - HN GLU- 36 18.68 +/- 0.29 1.274% * 20.9441% (0.63 0.02 0.02) = 1.632% QB GLU- 3 - HN GLU- 36 19.08 +/- 0.34 1.131% * 17.1095% (0.51 0.02 0.02) = 1.184% QB LYS+ 109 - HN GLU- 36 34.18 +/- 7.15 0.119% * 6.5949% (0.20 0.02 0.02) = 0.048% Distance limit 3.92 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 6.88, residual support = 135.9: O HB3 GLU- 36 - HN GLU- 36 2.59 +/- 0.47 96.763% * 98.8638% (0.61 6.88 135.91) = 99.991% kept HB2 LYS+ 33 - HN GLU- 36 5.42 +/- 0.17 1.720% * 0.3029% (0.64 0.02 4.29) = 0.005% HB2 MET 46 - HN GLU- 36 5.58 +/- 0.52 1.494% * 0.2086% (0.44 0.02 0.02) = 0.003% HG3 PRO 23 - HN GLU- 36 13.78 +/- 0.24 0.006% * 0.2872% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 36 12.17 +/- 0.28 0.013% * 0.0757% (0.16 0.02 0.02) = 0.000% HG2 PRO 17 - HN GLU- 36 17.42 +/- 0.39 0.002% * 0.2086% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 36 14.80 +/- 0.31 0.004% * 0.0532% (0.11 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 7.25, residual support = 135.9: O HA GLU- 36 - HN GLU- 36 2.72 +/- 0.02 99.905% * 98.5557% (0.44 7.25 135.91) = 100.000% kept HA LEU 28 - HN GLU- 36 9.59 +/- 0.34 0.054% * 0.0881% (0.14 0.02 0.02) = 0.000% QA GLY 86 - HN GLU- 36 12.76 +/- 0.71 0.010% * 0.3880% (0.63 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 36 12.14 +/- 0.22 0.013% * 0.3025% (0.49 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 36 12.07 +/- 0.74 0.014% * 0.1222% (0.20 0.02 0.02) = 0.000% QA GLY 87 - HN GLU- 36 15.09 +/- 0.46 0.004% * 0.2561% (0.41 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 36 20.01 +/- 0.32 0.001% * 0.2874% (0.46 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 6.94, residual support = 135.9: HG2 GLU- 36 - HN GLU- 36 3.90 +/- 0.17 99.871% * 99.5696% (0.64 6.94 135.91) = 100.000% kept QB ASN 88 - HN GLU- 36 12.65 +/- 0.60 0.090% * 0.1510% (0.34 0.02 0.02) = 0.000% HB2 TYR 5 - HN GLU- 36 15.80 +/- 0.40 0.023% * 0.1397% (0.31 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 36 16.94 +/- 0.26 0.015% * 0.1397% (0.31 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.09 A, kept. Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 7.94, residual support = 82.5: O HA LEU 35 - HN GLU- 36 3.51 +/- 0.03 99.878% * 99.1192% (0.64 7.94 82.47) = 100.000% kept HB THR 62 - HN GLU- 36 14.46 +/- 0.90 0.022% * 0.2452% (0.63 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 36 12.58 +/- 0.28 0.047% * 0.0695% (0.18 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 36 13.26 +/- 0.23 0.034% * 0.0557% (0.14 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 36 17.34 +/- 0.34 0.007% * 0.1416% (0.36 0.02 0.02) = 0.000% HA GLU- 94 - HN GLU- 36 16.43 +/- 1.19 0.010% * 0.0557% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 36 38.83 +/- 8.22 0.000% * 0.1316% (0.34 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 36 43.99 +/- 9.28 0.000% * 0.1816% (0.46 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 355 (0.98, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 3.57, residual support = 37.6: QG2 VAL 43 - HN GLU- 36 3.72 +/- 0.23 28.226% * 49.3725% (0.57 3.66 38.17) = 54.734% kept QG1 VAL 43 - HN GLU- 36 3.11 +/- 1.14 63.177% * 16.5300% (0.20 3.56 38.17) = 41.016% kept QG2 THR 41 - HN GLU- 36 5.66 +/- 0.50 3.197% * 33.7346% (0.62 2.33 25.56) = 4.236% kept QG1 VAL 38 - HN GLU- 36 5.19 +/- 0.45 5.353% * 0.0669% (0.14 0.02 16.98) = 0.014% QG2 THR 10 - HN GLU- 36 11.01 +/- 0.48 0.047% * 0.2959% (0.63 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 10.0, residual support = 82.5: T HN LEU 35 - HN GLU- 36 2.21 +/- 0.06 99.861% * 99.2580% (0.64 10.00 82.47) = 100.000% kept T HN ASP- 44 - HN GLU- 36 6.81 +/- 0.17 0.117% * 0.0553% (0.18 0.02 5.51) = 0.000% HN ASP- 30 - HN GLU- 36 9.14 +/- 0.12 0.020% * 0.1207% (0.39 0.02 0.02) = 0.000% HN PHE 91 - HN GLU- 36 14.60 +/- 0.80 0.001% * 0.1950% (0.63 0.02 0.02) = 0.000% HN LYS+ 92 - HN GLU- 36 16.38 +/- 0.93 0.001% * 0.1207% (0.39 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 23.61 +/- 0.42 0.000% * 0.0553% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HN GLU- 36 50.77 +/- 9.79 0.000% * 0.1950% (0.63 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 4.64, residual support = 12.0: HA LYS+ 34 - HN GLU- 36 4.02 +/- 0.11 99.990% * 99.0537% (0.64 4.64 11.98) = 100.000% kept HA1 GLY 72 - HN GLU- 36 19.24 +/- 0.40 0.008% * 0.1603% (0.24 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 36 31.79 +/- 6.52 0.001% * 0.1603% (0.24 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLU- 36 54.64 +/-10.38 0.000% * 0.0951% (0.14 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLU- 36 66.20 +/-10.93 0.000% * 0.3704% (0.56 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 36 69.16 +/-11.53 0.000% * 0.1603% (0.24 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 7.91, residual support = 82.5: HB3 LEU 35 - HN GLU- 36 3.40 +/- 0.28 98.675% * 97.8360% (0.51 7.91 82.47) = 99.998% kept HB2 LYS+ 20 - HN GLU- 36 9.48 +/- 0.31 0.237% * 0.3088% (0.64 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN GLU- 36 8.09 +/- 0.28 0.625% * 0.1159% (0.24 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLU- 36 10.72 +/- 0.96 0.142% * 0.3088% (0.64 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 36 12.36 +/- 0.55 0.052% * 0.2579% (0.53 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 36 11.01 +/- 0.48 0.107% * 0.0900% (0.19 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLU- 36 12.79 +/- 0.39 0.039% * 0.1873% (0.39 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 36 11.00 +/- 0.98 0.116% * 0.0611% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 36 18.12 +/- 0.33 0.005% * 0.1909% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN GLU- 36 20.09 +/- 0.45 0.003% * 0.1384% (0.29 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 36 34.45 +/- 7.21 0.001% * 0.2579% (0.53 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 36 63.32 +/-10.10 0.000% * 0.2472% (0.51 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 7.95, residual support = 17.3: HN VAL 38 - HN GLU- 36 4.04 +/- 0.13 91.422% * 68.1168% (0.57 8.13 16.98) = 96.039% kept HN THR 41 - HN GLU- 36 6.08 +/- 0.23 8.120% * 31.6307% (0.64 3.40 25.56) = 3.961% kept QE PHE 16 - HN GLU- 36 11.59 +/- 0.98 0.191% * 0.0701% (0.24 0.02 0.02) = 0.000% HN THR 14 - HN GLU- 36 12.22 +/- 0.38 0.121% * 0.1057% (0.36 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLU- 36 11.99 +/- 0.72 0.146% * 0.0768% (0.26 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 0.0199, residual support = 0.0199: HD21 ASN 88 - HN GLU- 36 12.59 +/- 0.33 64.693% * 38.5542% (0.56 0.02 0.02) = 69.193% kept HN PHE 16 - HN GLU- 36 15.10 +/- 0.59 22.260% * 44.3478% (0.64 0.02 0.02) = 27.386% kept HN TYR 77 - HN GLU- 36 17.55 +/- 0.30 8.850% * 11.0828% (0.16 0.02 0.02) = 2.721% kept HN ASP- 75 - HN GLU- 36 19.89 +/- 0.43 4.197% * 6.0152% (0.09 0.02 0.02) = 0.700% Distance limit 4.69 A violated in 20 structures by 7.09 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.465, support = 8.0, residual support = 82.5: QD2 LEU 35 - HN GLU- 36 4.90 +/- 0.17 89.924% * 98.9824% (0.46 8.00 82.47) = 99.979% kept QG2 ILE 48 - HN GLU- 36 7.65 +/- 0.23 6.431% * 0.2204% (0.41 0.02 0.02) = 0.016% QD1 ILE 79 - HN GLU- 36 9.62 +/- 0.29 1.618% * 0.1527% (0.29 0.02 0.02) = 0.003% QG2 THR 10 - HN GLU- 36 11.01 +/- 0.48 0.741% * 0.1316% (0.25 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 36 11.46 +/- 0.33 0.568% * 0.1401% (0.26 0.02 0.02) = 0.001% QD1 LEU 61 - HN GLU- 36 12.16 +/- 1.33 0.536% * 0.0674% (0.13 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLU- 36 15.47 +/- 0.30 0.093% * 0.1527% (0.29 0.02 0.02) = 0.000% QD1 LEU 57 - HN GLU- 36 15.61 +/- 0.56 0.089% * 0.1527% (0.29 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 362 (1.57, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.634, support = 2.89, residual support = 12.0: HG3 LYS+ 34 - HN GLU- 36 5.72 +/- 0.15 90.126% * 96.1816% (0.63 2.89 11.98) = 99.979% kept HD3 LYS+ 20 - HN GLU- 36 8.86 +/- 0.72 7.195% * 0.1175% (0.11 0.02 0.02) = 0.010% HG2 ARG+ 47 - HN GLU- 36 11.95 +/- 0.48 1.136% * 0.5822% (0.56 0.02 0.02) = 0.008% HB3 GLN 49 - HN GLU- 36 14.24 +/- 0.58 0.392% * 0.2072% (0.20 0.02 0.02) = 0.001% HG LEU 61 - HN GLU- 36 13.23 +/- 0.56 0.610% * 0.1175% (0.11 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 36 17.94 +/- 0.66 0.098% * 0.6019% (0.57 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 36 15.99 +/- 0.39 0.190% * 0.1866% (0.18 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 36 19.24 +/- 0.50 0.063% * 0.4874% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 36 18.12 +/- 0.33 0.090% * 0.3259% (0.31 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 36 20.31 +/- 0.50 0.046% * 0.4874% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN GLU- 36 19.76 +/- 0.46 0.054% * 0.1674% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 36 48.71 +/- 9.47 0.001% * 0.5374% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.22 A, kept. Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.405, support = 6.53, residual support = 111.5: O HB3 MET 26 - HN MET 26 2.43 +/- 0.27 63.470% * 46.1200% (0.38 6.52 162.95) = 60.250% kept HG3 PRO 23 - HN MET 26 2.69 +/- 0.18 36.510% * 52.8962% (0.44 6.54 33.45) = 39.750% kept HB2 LYS+ 33 - HN MET 26 11.11 +/- 0.25 0.007% * 0.2168% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 26 10.86 +/- 0.35 0.008% * 0.0338% (0.09 0.02 0.02) = 0.000% HB3 GLU- 36 - HN MET 26 16.05 +/- 0.72 0.001% * 0.1617% (0.44 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 22.00 +/- 5.54 0.002% * 0.0772% (0.21 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 26 15.97 +/- 0.23 0.001% * 0.1121% (0.30 0.02 0.02) = 0.000% HB2 MET 46 - HN MET 26 16.75 +/- 0.78 0.001% * 0.0853% (0.23 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 15.75 +/- 0.64 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 26 22.56 +/- 0.90 0.000% * 0.2412% (0.65 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.542, support = 6.66, residual support = 144.8: O HB2 MET 26 - HN MET 26 2.49 +/- 0.27 75.590% * 53.5652% (0.54 6.84 162.95) = 83.287% kept HG LEU 68 - HN MET 26 4.02 +/- 1.21 17.937% * 45.2556% (0.54 5.78 54.40) = 16.697% kept HB2 LEU 68 - HN MET 26 4.65 +/- 0.96 3.184% * 0.1344% (0.47 0.02 54.40) = 0.009% HG2 PRO 23 - HN MET 26 4.29 +/- 0.18 3.156% * 0.1029% (0.36 0.02 33.45) = 0.007% HG2 GLU- 3 - HN MET 26 8.17 +/- 1.27 0.123% * 0.1697% (0.59 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 16.06 +/- 3.86 0.004% * 0.0952% (0.33 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 19.38 +/- 4.92 0.002% * 0.1108% (0.38 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 26 18.01 +/- 0.75 0.001% * 0.1806% (0.63 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 26 17.33 +/- 0.51 0.001% * 0.1344% (0.47 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 16.00 +/- 0.68 0.001% * 0.0343% (0.12 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 18.00 +/- 0.33 0.001% * 0.0604% (0.21 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 21.85 +/- 0.62 0.000% * 0.1566% (0.54 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.1, residual support = 162.9: O HA MET 26 - HN MET 26 2.75 +/- 0.05 99.867% * 98.8068% (0.67 7.10 162.95) = 100.000% kept HA GLU- 3 - HN MET 26 8.82 +/- 0.13 0.092% * 0.1704% (0.41 0.02 0.02) = 0.000% HA LEU 71 - HN MET 26 10.43 +/- 0.21 0.034% * 0.2040% (0.49 0.02 0.02) = 0.000% HA LEU 35 - HN MET 26 14.26 +/- 0.28 0.005% * 0.0556% (0.13 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 21.92 +/- 4.97 0.001% * 0.2520% (0.61 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 26 19.04 +/- 0.46 0.001% * 0.2785% (0.67 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 23.41 +/- 0.82 0.000% * 0.0958% (0.23 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 58.27 +/-11.66 0.000% * 0.1368% (0.33 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.542, support = 5.02, residual support = 38.5: O HA2 GLY 25 - HN MET 26 3.13 +/- 0.09 81.146% * 60.7652% (0.57 5.05 40.35) = 86.996% kept HA ALA 24 - HN MET 26 4.03 +/- 0.17 18.854% * 39.0945% (0.38 4.79 25.82) = 13.004% kept HD3 PRO 17 - HN MET 26 24.07 +/- 0.70 0.000% * 0.1402% (0.33 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.55, residual support = 40.4: O HA1 GLY 25 - HN MET 26 3.52 +/- 0.05 99.992% * 98.9448% (0.67 5.55 40.35) = 100.000% kept HB2 SER 45 - HN MET 26 21.62 +/- 0.36 0.002% * 0.3324% (0.63 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 32.66 +/- 8.20 0.003% * 0.2329% (0.44 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 32.69 +/- 7.74 0.002% * 0.1894% (0.36 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 22.31 +/- 0.56 0.002% * 0.1111% (0.21 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 69.90 +/-12.45 0.000% * 0.1894% (0.36 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 369 (2.95, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 6.69, residual support = 162.9: HG2 MET 26 - HN MET 26 4.34 +/- 0.18 87.585% * 98.2380% (0.63 6.69 162.95) = 99.992% kept HB2 ASP- 30 - HN MET 26 6.23 +/- 0.18 10.289% * 0.0491% (0.10 0.02 0.02) = 0.006% HB2 ASP- 70 - HN MET 26 8.52 +/- 0.24 1.587% * 0.0491% (0.10 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 26 12.54 +/- 0.90 0.174% * 0.2936% (0.63 0.02 0.02) = 0.001% HB2 ASP- 63 - HN MET 26 11.20 +/- 0.43 0.314% * 0.0491% (0.10 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 26 17.25 +/- 0.21 0.023% * 0.3181% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 26 18.78 +/- 0.96 0.014% * 0.2936% (0.63 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 26 23.29 +/- 0.31 0.004% * 0.2657% (0.57 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 26 35.69 +/- 7.99 0.001% * 0.3174% (0.68 0.02 0.02) = 0.000% HB3 PHE 91 - HN MET 26 21.65 +/- 0.81 0.006% * 0.0557% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 26 25.69 +/- 0.39 0.002% * 0.0708% (0.15 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.641, support = 7.98, residual support = 54.4: QD1 LEU 68 - HN MET 26 3.45 +/- 0.17 97.224% * 98.1415% (0.64 7.98 54.40) = 99.995% kept QD1 LEU 7 - HN MET 26 6.83 +/- 0.16 1.667% * 0.1986% (0.52 0.02 0.02) = 0.003% HG LEU 71 - HN MET 26 8.16 +/- 0.27 0.594% * 0.0514% (0.13 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 26 10.66 +/- 0.41 0.120% * 0.2459% (0.64 0.02 0.02) = 0.000% QD1 ILE 9 - HN MET 26 10.53 +/- 0.31 0.127% * 0.1887% (0.49 0.02 0.02) = 0.000% QG2 ILE 79 - HN MET 26 10.07 +/- 0.25 0.165% * 0.0802% (0.21 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 26 12.50 +/- 0.75 0.048% * 0.2548% (0.66 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 26 13.41 +/- 0.47 0.030% * 0.1576% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 26 17.01 +/- 0.22 0.007% * 0.1970% (0.51 0.02 0.02) = 0.000% QG2 VAL 39 - HN MET 26 17.15 +/- 0.33 0.007% * 0.1472% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 26 18.29 +/- 0.37 0.005% * 0.1681% (0.44 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 26 16.91 +/- 0.48 0.007% * 0.0887% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 26 43.91 +/- 8.57 0.000% * 0.0802% (0.21 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 23.86 +/- 0.28 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.49 A violated in 20 structures by 19.37 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.57, residual support = 40.4: T HN GLY 25 - HN MET 26 2.07 +/- 0.13 99.979% * 99.1853% (0.67 7.57 40.35) = 100.000% kept HN THR 2 - HN MET 26 9.55 +/- 1.77 0.019% * 0.0902% (0.23 0.02 0.02) = 0.000% HN GLU- 8 - HN MET 26 13.92 +/- 0.20 0.001% * 0.2020% (0.52 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 20.35 +/- 4.20 0.001% * 0.2293% (0.59 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 31.81 +/- 7.65 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 48.05 +/-10.59 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 57.47 +/-11.46 0.000% * 0.0816% (0.21 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 65.70 +/-11.96 0.000% * 0.1185% (0.30 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 373 (0.63, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 4.39, residual support = 25.8: QB ALA 24 - HN MET 26 4.73 +/- 0.08 77.482% * 99.1031% (0.63 4.39 25.82) = 99.882% kept QG1 VAL 4 - HN MET 26 6.07 +/- 0.24 17.837% * 0.4844% (0.67 0.02 0.02) = 0.112% QD1 LEU 31 - HN MET 26 8.09 +/- 0.44 3.322% * 0.0967% (0.13 0.02 4.70) = 0.004% QD1 LEU 35 - HN MET 26 9.90 +/- 0.40 0.950% * 0.0754% (0.10 0.02 0.02) = 0.001% QD1 ILE 48 - HN MET 26 11.57 +/- 0.47 0.373% * 0.1508% (0.21 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 26 17.01 +/- 0.22 0.036% * 0.0895% (0.12 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.02 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.319, support = 6.87, residual support = 32.1: HD3 PRO 23 - HN MET 26 3.62 +/- 0.09 82.077% * 72.9067% (0.33 6.88 33.45) = 94.937% kept HB3 SER 67 - HN MET 26 5.01 +/- 0.24 12.525% * 25.3934% (0.12 6.66 7.68) = 5.046% kept HB3 SER 27 - HN MET 26 7.02 +/- 0.13 1.567% * 0.4018% (0.63 0.02 78.89) = 0.010% HA LEU 68 - HN MET 26 6.09 +/- 0.22 3.773% * 0.1085% (0.17 0.02 54.40) = 0.006% HA LYS+ 33 - HN MET 26 13.30 +/- 0.20 0.034% * 0.3327% (0.52 0.02 0.02) = 0.000% HA2 GLY 76 - HN MET 26 15.01 +/- 0.34 0.016% * 0.2290% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN MET 26 18.43 +/- 0.36 0.005% * 0.3636% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 26 22.22 +/- 0.32 0.002% * 0.1085% (0.17 0.02 0.02) = 0.000% QA GLY 86 - HN MET 26 24.38 +/- 0.60 0.001% * 0.0969% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 26 37.42 +/- 8.69 0.000% * 0.0589% (0.09 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 6.32, residual support = 54.4: T HN LEU 68 - HN MET 26 3.71 +/- 0.21 90.096% * 98.9486% (0.41 6.32 54.40) = 99.989% kept HN LYS+ 69 - HN MET 26 5.36 +/- 0.21 9.894% * 0.1021% (0.13 0.02 0.02) = 0.011% HN GLU- 60 - HN MET 26 18.60 +/- 0.31 0.006% * 0.3337% (0.44 0.02 0.02) = 0.000% HN ASN 12 - HN MET 26 21.91 +/- 0.34 0.002% * 0.2121% (0.28 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 26.98 +/- 0.62 0.001% * 0.3337% (0.44 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 26.08 +/- 0.31 0.001% * 0.0698% (0.09 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 6.5, residual support = 78.9: T HN SER 27 - HN MET 26 4.64 +/- 0.02 100.000% *100.0000% (0.68 6.50 78.89) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 377 (1.85, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.368, support = 0.0193, residual support = 0.0365: HB2 LYS+ 69 - HN MET 26 6.90 +/- 0.26 86.222% * 8.2968% (0.36 0.02 0.02) = 83.938% kept QB LYS+ 32 - HN MET 26 11.42 +/- 0.32 4.340% * 15.7348% (0.68 0.02 0.16) = 8.013% kept HG2 LYS+ 32 - HN MET 26 10.89 +/- 0.26 5.668% * 7.0701% (0.30 0.02 0.16) = 4.702% kept HB2 LEU 50 - HN MET 26 14.63 +/- 0.34 0.972% * 8.9281% (0.38 0.02 0.02) = 1.018% HB2 LYS+ 58 - HN MET 26 16.33 +/- 0.38 0.500% * 13.1720% (0.57 0.02 0.02) = 0.772% QB GLU- 98 - HN MET 26 15.72 +/- 3.09 1.428% * 3.9322% (0.17 0.02 0.02) = 0.659% QB GLU- 60 - HN MET 26 16.63 +/- 0.37 0.450% * 8.9281% (0.38 0.02 0.02) = 0.472% HB VAL 82 - HN MET 26 20.43 +/- 0.56 0.131% * 15.7348% (0.68 0.02 0.02) = 0.242% HG3 PRO 17 - HN MET 26 23.03 +/- 1.03 0.065% * 15.7698% (0.68 0.02 0.02) = 0.120% HB VAL 39 - HN MET 26 18.65 +/- 0.41 0.224% * 2.4332% (0.10 0.02 0.02) = 0.064% Distance limit 4.69 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 378 (4.36, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.626, support = 5.55, residual support = 7.47: HB2 SER 67 - HN MET 26 4.57 +/- 0.34 73.549% * 89.4370% (0.63 5.69 7.68) = 97.264% kept HA VAL 4 - HN MET 26 5.75 +/- 0.23 19.343% * 9.5330% (0.64 0.59 0.02) = 2.726% kept HA LYS+ 69 - HN MET 26 7.85 +/- 0.21 2.943% * 0.0674% (0.13 0.02 0.02) = 0.003% HA LYS+ 66 - HN MET 26 8.80 +/- 0.19 1.465% * 0.0849% (0.17 0.02 0.02) = 0.002% HA ALA 65 - HN MET 26 10.66 +/- 0.23 0.479% * 0.2340% (0.47 0.02 0.02) = 0.002% HA ASP- 30 - HN MET 26 9.08 +/- 0.20 1.253% * 0.0849% (0.17 0.02 0.02) = 0.002% HA ASP- 70 - HN MET 26 10.22 +/- 0.21 0.599% * 0.0674% (0.13 0.02 0.02) = 0.001% HA ASN 29 - HN MET 26 11.17 +/- 0.17 0.354% * 0.1051% (0.21 0.02 0.02) = 0.001% HA LYS+ 58 - HN MET 26 19.08 +/- 0.33 0.014% * 0.2204% (0.44 0.02 0.02) = 0.000% HA ARG+ 110 - HN MET 26 41.58 +/- 9.90 0.000% * 0.1658% (0.33 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.74, residual support = 25.8: T HN ALA 24 - HN MET 26 4.26 +/- 0.04 99.472% * 99.1662% (0.57 5.74 25.82) = 99.998% kept HN ALA 65 - HN MET 26 10.28 +/- 0.42 0.522% * 0.4128% (0.68 0.02 0.02) = 0.002% HD21 ASN 12 - HN MET 26 22.06 +/- 0.41 0.005% * 0.1701% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 26 38.26 +/- 8.71 0.001% * 0.2509% (0.41 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 4.31, residual support = 47.9: HA SER 27 - HN MET 26 5.48 +/- 0.09 28.150% * 76.0594% (0.66 3.98 78.89) = 56.442% kept HA SER 67 - HN MET 26 4.69 +/- 0.19 71.616% * 23.0716% (0.17 4.75 7.68) = 43.557% kept HA ASP- 63 - HN MET 26 13.73 +/- 0.27 0.115% * 0.1748% (0.30 0.02 0.02) = 0.001% HA LEU 61 - HN MET 26 14.04 +/- 0.37 0.101% * 0.0972% (0.17 0.02 0.02) = 0.000% HA MET 18 - HN MET 26 19.04 +/- 0.19 0.016% * 0.3762% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN MET 26 27.37 +/- 0.69 0.002% * 0.2207% (0.38 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) kept Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 0.0199, residual support = 0.0199: HA GLN 49 - HN LEU 28 11.07 +/- 0.36 97.551% * 36.9429% (0.71 0.02 0.02) = 99.540% kept HA ASN 12 - HN LEU 28 20.62 +/- 0.57 2.380% * 6.4842% (0.12 0.02 0.02) = 0.426% HA GLN 49 - HN ASP- 112 53.82 +/- 9.29 0.016% * 48.1258% (0.93 0.02 0.02) = 0.022% HA ASN 12 - HN ASP- 112 55.45 +/-12.35 0.053% * 8.4471% (0.16 0.02 0.02) = 0.012% Distance limit 4.09 A violated in 20 structures by 6.98 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.294, support = 1.98, residual support = 23.0: O QB ASP- 112 - HN ASP- 112 3.10 +/- 0.21 93.149% * 19.2430% (0.32 1.00 0.81) = 80.405% kept QB ASN 29 - HN LEU 28 4.93 +/- 0.25 6.041% * 72.1963% (0.20 6.00 114.45) = 19.564% kept HB3 ASP- 70 - HN LEU 28 7.61 +/- 0.57 0.508% * 0.8584% (0.71 0.02 0.02) = 0.020% HE3 LYS+ 32 - HN LEU 28 8.43 +/- 0.51 0.266% * 0.8661% (0.71 0.02 9.16) = 0.010% QB MET 102 - HN LEU 28 19.49 +/- 3.68 0.010% * 0.8642% (0.71 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 28 15.90 +/- 3.02 0.018% * 0.2160% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 112 19.75 +/- 1.08 0.002% * 0.5936% (0.49 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LEU 28 16.37 +/- 0.20 0.005% * 0.1928% (0.16 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 28 26.39 +/- 3.82 0.001% * 0.4557% (0.38 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 112 27.63 +/- 1.57 0.000% * 1.1258% (0.93 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 112 50.25 +/- 9.87 0.000% * 1.1183% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 33.19 +/- 3.74 0.000% * 0.2813% (0.23 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 42.24 +/- 8.19 0.000% * 0.2954% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 112 47.02 +/- 8.33 0.000% * 1.1283% (0.93 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 112 39.52 +/- 6.65 0.000% * 0.3137% (0.26 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 54.37 +/-11.94 0.000% * 0.2512% (0.21 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.59, 8.59, 122.43 ppm): 1 diagonal assignment: HN MET 1 - HN MET 1 (0.03) kept Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 2.31, residual support = 4.95: O HA LYS+ 92 - HN ASP- 93 2.22 +/- 0.06 99.288% * 93.0298% (0.38 2.31 4.95) = 99.996% kept HA GLU- 94 - HN ASP- 93 5.19 +/- 0.18 0.634% * 0.4157% (0.20 0.02 25.65) = 0.003% HB THR 85 - HN ASP- 93 10.31 +/- 1.89 0.075% * 1.0857% (0.51 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 93 15.93 +/- 2.61 0.002% * 0.8043% (0.38 0.02 0.02) = 0.000% HA GLU- 101 - HN ASP- 93 20.21 +/- 2.97 0.000% * 0.8043% (0.38 0.02 0.02) = 0.000% HA MET 26 - HN ASP- 93 19.71 +/- 0.54 0.000% * 0.4157% (0.20 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 28.72 +/- 0.51 0.000% * 1.0690% (0.51 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 31.71 +/- 1.52 0.000% * 0.8043% (0.38 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 26.15 +/- 0.63 0.000% * 0.2192% (0.10 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 30.42 +/- 0.55 0.000% * 0.2466% (0.12 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 61.57 +/- 9.20 0.000% * 1.1052% (0.52 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.339, support = 3.08, residual support = 27.0: O HA ASP- 93 - HN ASP- 93 2.88 +/- 0.04 97.187% * 94.0628% (0.34 3.08 26.96) = 99.981% kept HA SER 45 - HN ASP- 93 6.83 +/- 1.46 1.293% * 0.6861% (0.38 0.02 0.02) = 0.010% HA PHE 91 - HN ASP- 93 6.02 +/- 0.23 1.196% * 0.6490% (0.36 0.02 0.83) = 0.008% HA MET 96 - HN ASP- 93 9.79 +/- 1.21 0.097% * 0.4971% (0.28 0.02 0.02) = 0.001% HA ASP- 90 - HN ASP- 93 8.09 +/- 0.49 0.216% * 0.1870% (0.10 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 93 15.82 +/- 1.38 0.004% * 0.9427% (0.52 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 93 16.22 +/- 1.03 0.003% * 0.7565% (0.42 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 93 18.92 +/- 2.97 0.003% * 0.2627% (0.15 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 93 24.29 +/- 0.50 0.000% * 0.9118% (0.51 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 93 24.14 +/- 0.69 0.000% * 0.7220% (0.40 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 93 22.63 +/- 1.02 0.000% * 0.3223% (0.18 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASP- 30 13.65 +/- 0.23 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 4.03 A violated in 20 structures by 9.62 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 4.05, residual support = 45.4: O HB3 ASP- 30 - HN ASP- 30 3.47 +/- 0.09 99.139% * 96.8823% (0.31 4.05 45.43) = 99.991% kept QB MET 96 - HN ASP- 30 9.02 +/- 1.42 0.503% * 1.4667% (0.94 0.02 0.02) = 0.008% HB3 ASP- 63 - HN ASP- 30 9.39 +/- 0.36 0.267% * 0.3866% (0.25 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 30 11.35 +/- 0.66 0.088% * 0.3866% (0.25 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 30 20.09 +/- 1.07 0.003% * 0.8778% (0.56 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.92, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.55, residual support = 45.4: O HB2 ASP- 30 - HN ASP- 30 2.32 +/- 0.25 95.593% * 97.2764% (0.94 4.55 45.43) = 99.994% kept HE2 LYS+ 33 - HN ASP- 30 5.45 +/- 0.82 0.946% * 0.2198% (0.48 0.02 15.50) = 0.002% HE3 LYS+ 33 - HN ASP- 30 5.24 +/- 0.45 0.950% * 0.1695% (0.37 0.02 15.50) = 0.002% HG2 MET 26 - HN ASP- 30 4.42 +/- 0.34 2.451% * 0.0611% (0.13 0.02 0.02) = 0.002% HB2 ASP- 63 - HN ASP- 30 8.46 +/- 0.52 0.049% * 0.4271% (0.94 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.25 +/- 0.44 0.009% * 0.4271% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.08 +/- 1.13 0.001% * 0.3279% (0.72 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.23 +/- 0.26 0.001% * 0.1255% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 19.95 +/- 0.78 0.000% * 0.2198% (0.48 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.26 +/- 0.68 0.000% * 0.4475% (0.99 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.20 +/- 0.36 0.000% * 0.1856% (0.41 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 33.30 +/- 5.56 0.000% * 0.1126% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 6.85, residual support = 39.2: T HN ASN 29 - HN ASP- 30 2.77 +/- 0.09 100.000% *100.0000% (0.99 6.85 39.23) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.38, 8.07, 122.20 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 3.99, residual support = 45.4: O HA ASP- 30 - HN ASP- 30 2.84 +/- 0.03 99.257% * 97.1523% (0.76 3.99 45.43) = 99.999% kept HA ALA 65 - HN ASP- 30 6.70 +/- 0.40 0.620% * 0.1261% (0.20 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 30 9.07 +/- 0.46 0.098% * 0.2619% (0.41 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 12.81 +/- 0.18 0.012% * 0.5322% (0.83 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.36 +/- 0.33 0.009% * 0.4377% (0.68 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 18.94 +/- 0.32 0.001% * 0.6372% (0.99 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 16.79 +/- 0.33 0.002% * 0.1116% (0.17 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 22.60 +/- 0.32 0.000% * 0.1261% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 39.51 +/- 7.84 0.000% * 0.6149% (0.96 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 5.38, residual support = 39.2: QB ASN 29 - HN ASP- 30 3.22 +/- 0.37 98.874% * 90.5991% (0.15 5.38 39.23) = 99.976% kept HE3 LYS+ 32 - HN ASP- 30 7.33 +/- 0.31 0.876% * 2.0644% (0.94 0.02 17.85) = 0.020% QB MET 102 - HN ASP- 30 17.49 +/- 3.77 0.073% * 2.0145% (0.92 0.02 0.02) = 0.002% HB3 ASP- 70 - HN ASP- 30 11.30 +/- 0.44 0.066% * 1.9572% (0.89 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASP- 30 14.27 +/- 3.13 0.104% * 0.2953% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 30 24.33 +/- 3.91 0.002% * 1.5847% (0.72 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 30 17.61 +/- 0.45 0.004% * 0.3367% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 30 40.37 +/- 7.90 0.000% * 1.1482% (0.52 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 2.31, residual support = 10.1: HB3 SER 27 - HN ASP- 30 2.98 +/- 0.73 97.431% * 97.2377% (0.99 2.31 10.09) = 99.988% kept HA LYS+ 33 - HN ASP- 30 6.91 +/- 0.15 1.441% * 0.4779% (0.56 0.02 15.50) = 0.007% HD3 PRO 23 - HN ASP- 30 7.94 +/- 0.16 0.637% * 0.5799% (0.68 0.02 0.02) = 0.004% HA LEU 68 - HN ASP- 30 8.39 +/- 0.23 0.458% * 0.1142% (0.13 0.02 0.02) = 0.001% HA VAL 38 - HN ASP- 30 15.18 +/- 0.14 0.013% * 0.5461% (0.64 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 18.99 +/- 0.29 0.003% * 0.6130% (0.72 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 30 15.03 +/- 0.41 0.013% * 0.1142% (0.13 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 18.57 +/- 0.64 0.004% * 0.3168% (0.37 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 2.31, residual support = 10.1: T HN SER 27 - HN ASP- 30 3.61 +/- 0.15 100.000% *100.0000% (0.64 2.31 10.09) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 401 (0.86, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.796, support = 0.0186, residual support = 0.0186: QD1 LEU 68 - HN ASP- 30 6.78 +/- 0.21 46.332% * 11.6839% (0.94 0.02 0.02) = 59.988% kept QD2 LEU 37 - HN ASP- 30 9.24 +/- 0.98 8.256% * 12.1068% (0.98 0.02 0.02) = 11.076% kept QD1 LEU 7 - HN ASP- 30 9.05 +/- 0.44 8.438% * 9.4393% (0.76 0.02 0.02) = 8.826% kept QG2 ILE 79 - HN ASP- 30 8.40 +/- 0.20 12.861% * 3.8122% (0.31 0.02 0.02) = 5.433% kept QD1 ILE 9 - HN ASP- 30 10.03 +/- 0.50 4.628% * 8.9689% (0.72 0.02 0.02) = 4.599% kept HG LEU 71 - HN ASP- 30 8.63 +/- 0.39 11.294% * 2.4443% (0.20 0.02 0.02) = 3.059% kept QD1 LEU 50 - HN ASP- 30 11.71 +/- 0.31 1.767% * 11.6839% (0.94 0.02 0.02) = 2.288% QG2 ILE 9 - HN ASP- 30 11.60 +/- 0.56 1.934% * 7.4915% (0.60 0.02 0.02) = 1.606% QG1 VAL 84 - HN ASP- 30 12.51 +/- 0.43 1.210% * 7.9902% (0.64 0.02 0.02) = 1.071% QG2 VAL 84 - HN ASP- 30 11.64 +/- 0.47 1.890% * 4.2132% (0.34 0.02 0.02) = 0.882% QG2 VAL 39 - HN ASP- 30 12.80 +/- 0.32 1.030% * 6.9928% (0.56 0.02 0.02) = 0.798% QG2 THR 10 - HN ASP- 30 15.26 +/- 0.35 0.359% * 9.3608% (0.75 0.02 0.02) = 0.372% QG1 VAL 114 - HN ASP- 30 42.76 +/- 6.62 0.002% * 3.8122% (0.31 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 5.49, residual support = 23.1: HB2 LEU 31 - HN ASP- 30 4.22 +/- 0.15 95.578% * 91.8474% (0.28 5.49 23.14) = 99.951% kept QG MET 96 - HN ASP- 30 9.43 +/- 2.16 2.290% * 1.1609% (0.96 0.02 0.02) = 0.030% HB VAL 97 - HN ASP- 30 11.27 +/- 2.11 0.723% * 1.1105% (0.92 0.02 0.02) = 0.009% QB LYS+ 99 - HN ASP- 30 12.54 +/- 2.66 0.563% * 0.7782% (0.64 0.02 0.02) = 0.005% HB ILE 79 - HN ASP- 30 11.47 +/- 0.26 0.240% * 0.7782% (0.64 0.02 0.02) = 0.002% HG3 GLU- 60 - HN ASP- 30 12.36 +/- 0.57 0.161% * 0.3713% (0.31 0.02 0.02) = 0.001% HG3 GLN 49 - HN ASP- 30 15.15 +/- 0.63 0.047% * 1.2003% (0.99 0.02 0.02) = 0.001% QB MET 18 - HN ASP- 30 14.66 +/- 0.32 0.055% * 0.9633% (0.80 0.02 0.02) = 0.001% HG3 MET 46 - HN ASP- 30 12.29 +/- 1.06 0.212% * 0.2107% (0.17 0.02 0.02) = 0.001% HB VAL 38 - HN ASP- 30 12.75 +/- 0.18 0.128% * 0.3345% (0.28 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 30 23.35 +/- 0.30 0.003% * 0.3713% (0.31 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 50.67 +/- 8.50 0.000% * 0.8735% (0.72 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.683, support = 2.6, residual support = 2.98: HB3 LEU 28 - HN ASP- 30 5.21 +/- 0.23 94.995% * 93.2414% (0.68 2.60 2.98) = 99.954% kept HB3 LEU 35 - HN ASP- 30 9.53 +/- 0.62 2.859% * 1.0244% (0.98 0.02 0.60) = 0.033% HG2 LYS+ 20 - HN ASP- 30 12.60 +/- 0.40 0.498% * 0.9065% (0.86 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN ASP- 30 12.84 +/- 0.39 0.441% * 0.7179% (0.68 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN ASP- 30 14.17 +/- 0.71 0.250% * 0.3565% (0.34 0.02 0.02) = 0.001% HB3 LEU 7 - HN ASP- 30 12.95 +/- 0.30 0.426% * 0.1830% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN ASP- 30 14.32 +/- 0.37 0.231% * 0.3226% (0.31 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 30 15.26 +/- 0.35 0.156% * 0.3350% (0.32 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 30 16.72 +/- 0.31 0.089% * 0.5671% (0.54 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ASP- 30 18.37 +/- 0.40 0.051% * 0.9647% (0.92 0.02 0.02) = 0.001% QG LYS+ 109 - HN ASP- 30 33.41 +/- 5.66 0.003% * 0.3565% (0.34 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASP- 30 62.87 +/- 9.26 0.000% * 1.0244% (0.98 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.04 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 3.75, residual support = 17.9: HG2 LYS+ 32 - HN ASP- 30 4.21 +/- 0.34 85.887% * 67.5187% (0.92 3.85 17.85) = 94.068% kept QB LYS+ 32 - HN ASP- 30 5.94 +/- 0.14 11.840% * 30.8534% (0.72 2.24 17.85) = 5.926% kept HG LEU 35 - HN ASP- 30 9.29 +/- 0.69 0.910% * 0.2000% (0.52 0.02 0.60) = 0.003% HB2 LEU 35 - HN ASP- 30 9.85 +/- 1.05 0.675% * 0.2000% (0.52 0.02 0.60) = 0.002% HB3 MET 46 - HN ASP- 30 10.13 +/- 0.38 0.469% * 0.1297% (0.34 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASP- 30 14.51 +/- 0.29 0.056% * 0.3727% (0.98 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 30 15.76 +/- 0.77 0.035% * 0.2761% (0.72 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 30 13.17 +/- 0.38 0.099% * 0.0587% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 30 16.44 +/- 0.46 0.027% * 0.1297% (0.34 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 30 22.95 +/- 0.92 0.004% * 0.2612% (0.68 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.97, residual support = 39.2: HD21 ASN 29 - HN ASP- 30 4.44 +/- 0.43 100.000% *100.0000% (0.72 4.97 39.23) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.112, support = 0.0199, residual support = 2.43: HN THR 106 - HN TYR 107 4.23 +/- 0.48 99.671% * 3.7625% (0.11 0.02 2.45) = 99.468% kept HN TYR 100 - HN MET 96 12.19 +/- 0.75 0.215% * 6.7829% (0.20 0.02 0.02) = 0.387% HN GLY 25 - HN MET 96 17.79 +/- 0.85 0.021% * 10.5787% (0.32 0.02 0.02) = 0.059% HN LEU 71 - HN MET 96 14.55 +/- 0.68 0.068% * 1.9585% (0.06 0.02 0.02) = 0.035% HN GLU- 8 - HN MET 96 22.06 +/- 1.17 0.006% * 10.7924% (0.32 0.02 0.02) = 0.017% T HN TYR 100 - HN TYR 107 22.12 +/- 1.68 0.006% * 6.6902% (0.20 0.02 0.02) = 0.011% HN GLY 25 - HN TYR 107 35.06 +/- 8.62 0.003% * 10.4341% (0.31 0.02 0.02) = 0.007% HN THR 2 - HN TYR 107 36.79 +/-11.52 0.004% * 6.6902% (0.20 0.02 0.02) = 0.007% HN THR 2 - HN MET 96 24.93 +/- 2.00 0.003% * 6.7829% (0.20 0.02 0.02) = 0.005% HN THR 106 - HN MET 96 28.65 +/- 2.72 0.001% * 3.8146% (0.11 0.02 0.02) = 0.001% HN GLU- 8 - HN TYR 107 42.52 +/- 7.51 0.000% * 10.6449% (0.32 0.02 0.02) = 0.001% HN LYS+ 119 - HN TYR 107 38.10 +/- 1.31 0.000% * 8.0096% (0.24 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 107 28.86 +/- 1.15 0.001% * 1.4928% (0.04 0.02 0.02) = 0.000% HN LEU 71 - HN TYR 107 38.37 +/- 6.66 0.000% * 1.9317% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 96 65.17 +/- 8.84 0.000% * 8.1206% (0.24 0.02 0.02) = 0.000% HN ALA 116 - HN MET 96 56.80 +/- 7.75 0.000% * 1.5135% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 19 structures by 1.83 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.199, support = 0.0199, residual support = 0.0199: HA ASP- 105 - HN TYR 107 6.20 +/- 0.44 98.467% * 16.5294% (0.20 0.02 0.02) = 99.294% kept HA TYR 100 - HN MET 96 13.41 +/- 0.83 1.138% * 5.4680% (0.07 0.02 0.02) = 0.380% HA ASP- 112 - HN TYR 107 17.35 +/- 1.08 0.230% * 16.5294% (0.20 0.02 0.02) = 0.232% HB THR 10 - HN MET 96 21.79 +/- 1.38 0.061% * 11.3591% (0.14 0.02 0.02) = 0.042% HA TYR 100 - HN TYR 107 21.02 +/- 1.53 0.076% * 5.3932% (0.07 0.02 0.02) = 0.025% HA ASP- 105 - HN MET 96 26.65 +/- 2.42 0.022% * 16.7585% (0.20 0.02 0.02) = 0.023% HA ASP- 112 - HN MET 96 45.97 +/- 7.10 0.002% * 16.7585% (0.20 0.02 0.02) = 0.002% HB THR 10 - HN TYR 107 43.04 +/- 7.23 0.002% * 11.2038% (0.14 0.02 0.02) = 0.002% Distance limit 4.21 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.198, support = 2.44, residual support = 2.45: O HA THR 106 - HN TYR 107 2.43 +/- 0.40 84.088% * 40.5928% (0.20 2.23 2.45) = 79.479% kept HB THR 106 - HN TYR 107 3.87 +/- 0.75 15.907% * 55.4036% (0.19 3.26 2.45) = 20.521% kept HB2 SER 45 - HN MET 96 13.61 +/- 1.62 0.003% * 0.5276% (0.29 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 16.32 +/- 0.85 0.001% * 0.6082% (0.33 0.02 0.02) = 0.000% HB2 SER 45 - HN TYR 107 34.00 +/- 7.92 0.000% * 0.5204% (0.29 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 96 21.53 +/- 1.68 0.000% * 0.1517% (0.08 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 34.67 +/- 8.32 0.000% * 0.5999% (0.33 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 35.65 +/- 9.14 0.000% * 0.1496% (0.08 0.02 0.02) = 0.000% HB THR 106 - HN MET 96 29.77 +/- 3.64 0.000% * 0.3444% (0.19 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 29.87 +/- 2.57 0.000% * 0.3689% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 42.70 +/- 1.36 0.000% * 0.3639% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 69.27 +/- 9.68 0.000% * 0.3689% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.11, support = 0.0198, residual support = 0.0198: QE PHE 91 - HN MET 96 9.93 +/- 2.75 38.128% * 9.8506% (0.14 0.02 0.02) = 50.144% kept HN ASP- 63 - HN MET 96 8.31 +/- 0.66 61.381% * 5.9747% (0.08 0.02 0.02) = 48.962% kept HE1 HIS 80 - HN MET 96 21.36 +/- 1.72 0.221% * 20.7843% (0.29 0.02 0.02) = 0.614% HN THR 14 - HN MET 96 23.99 +/- 1.53 0.110% * 8.9927% (0.13 0.02 0.02) = 0.132% QD PHE 16 - HN MET 96 25.20 +/- 1.22 0.081% * 4.7418% (0.07 0.02 0.02) = 0.051% QE PHE 91 - HN TYR 107 34.15 +/- 6.17 0.028% * 9.7159% (0.14 0.02 0.02) = 0.037% HE1 HIS 80 - HN TYR 107 43.54 +/- 7.75 0.009% * 20.5002% (0.29 0.02 0.02) = 0.024% HN THR 14 - HN TYR 107 42.58 +/- 8.64 0.015% * 8.8698% (0.12 0.02 0.02) = 0.017% QD PHE 16 - HN TYR 107 39.68 +/- 7.73 0.016% * 4.6770% (0.07 0.02 0.02) = 0.010% HN ASP- 63 - HN TYR 107 36.91 +/- 4.31 0.012% * 5.8930% (0.08 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 19 structures by 2.07 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 5.46, residual support = 23.2: O QB ALA 13 - HN ALA 13 2.12 +/- 0.12 99.682% * 90.4514% (0.96 5.46 23.17) = 99.973% kept QG2 THR 10 - HN ALA 13 5.61 +/- 0.34 0.307% * 8.0698% (0.15 3.21 2.44) = 0.027% HG13 ILE 9 - HN ALA 13 10.75 +/- 0.77 0.008% * 0.1375% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 12.24 +/- 0.87 0.003% * 0.1032% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 13 17.58 +/- 0.27 0.000% * 0.3264% (0.94 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 13 19.86 +/- 0.60 0.000% * 0.3337% (0.97 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 20.38 +/- 0.26 0.000% * 0.2029% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 24.08 +/- 0.32 0.000% * 0.3164% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 22.74 +/- 0.31 0.000% * 0.0586% (0.17 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.968, support = 6.12, residual support = 46.4: HN THR 14 - HN ALA 13 2.32 +/- 0.23 98.909% * 99.6516% (0.97 6.12 46.36) = 99.999% kept HE1 HIS 80 - HN ALA 13 5.27 +/- 0.35 1.025% * 0.0503% (0.15 0.02 0.02) = 0.001% HN THR 41 - HN ALA 13 8.33 +/- 0.47 0.051% * 0.1976% (0.59 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 10.21 +/- 0.33 0.015% * 0.1006% (0.30 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.966, support = 4.76, residual support = 15.5: HA THR 11 - HN ALA 13 3.73 +/- 0.14 99.418% * 99.4468% (0.97 4.76 15.46) = 99.998% kept HA MET 46 - HN ALA 13 8.91 +/- 0.35 0.566% * 0.3495% (0.81 0.02 0.02) = 0.002% HA PHE 51 - HN ALA 13 16.14 +/- 0.30 0.015% * 0.2037% (0.47 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 6.09, residual support = 35.7: HB2 ASN 12 - HN ALA 13 4.31 +/- 0.15 99.190% * 99.1760% (0.95 6.09 35.73) = 99.998% kept HD2 ARG+ 47 - HN ALA 13 10.35 +/- 1.15 0.680% * 0.2777% (0.81 0.02 0.02) = 0.002% HB2 PHE 91 - HN ALA 13 13.99 +/- 1.16 0.104% * 0.2884% (0.84 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ALA 13 17.84 +/- 1.38 0.026% * 0.1749% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HN ALA 13 41.93 +/- 8.63 0.000% * 0.0829% (0.24 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.02: HA HIS 80 - HN ALA 13 8.18 +/- 0.22 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 5.10 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.717, support = 4.09, residual support = 32.8: QG2 THR 14 - HN ALA 13 3.55 +/- 0.90 65.927% * 27.7350% (0.74 3.33 46.36) = 58.025% kept QG2 THR 11 - HN ALA 13 3.98 +/- 0.19 29.554% * 40.0805% (0.66 5.35 15.46) = 37.590% kept QG2 THR 10 - HN ALA 13 5.61 +/- 0.34 4.421% * 31.2546% (0.86 3.21 2.44) = 4.385% kept HG3 ARG+ 78 - HN ALA 13 11.85 +/- 0.81 0.050% * 0.1410% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 13.65 +/- 0.37 0.019% * 0.1745% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.48 +/- 0.40 0.013% * 0.2012% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ALA 13 14.66 +/- 0.77 0.014% * 0.0977% (0.43 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 21.18 +/- 0.58 0.001% * 0.1410% (0.63 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 25.70 +/- 0.88 0.000% * 0.1745% (0.78 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 6.12, residual support = 35.7: HB3 ASN 12 - HN ALA 13 3.69 +/- 0.31 100.000% *100.0000% (0.93 6.12 35.73) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 420 (2.92, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.192, support = 4.55, residual support = 45.4: O HB2 ASP- 30 - HN ASP- 30 2.32 +/- 0.25 95.593% * 89.7753% (0.19 4.55 45.43) = 99.994% kept HE2 LYS+ 33 - HN ASP- 30 5.45 +/- 0.82 0.946% * 0.2028% (0.10 0.02 15.50) = 0.002% HE3 LYS+ 33 - HN ASP- 30 5.24 +/- 0.45 0.950% * 0.1564% (0.08 0.02 15.50) = 0.002% HG2 MET 26 - HN ASP- 30 4.42 +/- 0.34 2.451% * 0.0564% (0.03 0.02 0.02) = 0.002% HB2 ASP- 63 - HN ASP- 30 8.46 +/- 0.52 0.049% * 0.3942% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.25 +/- 0.44 0.009% * 0.3942% (0.19 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.08 +/- 1.13 0.001% * 0.3026% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.23 +/- 0.26 0.001% * 0.1159% (0.06 0.02 0.02) = 0.000% HB3 TYR 107 - HN VAL 114 20.28 +/- 0.92 0.000% * 0.2756% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 19.95 +/- 0.78 0.000% * 0.2028% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.26 +/- 0.68 0.000% * 0.4130% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.20 +/- 0.36 0.000% * 0.1713% (0.08 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 60.79 +/-14.62 0.000% * 1.0953% (0.53 0.02 0.02) = 0.000% HB2 ASP- 30 - HN VAL 114 49.59 +/- 8.91 0.000% * 1.0454% (0.51 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 33.30 +/- 5.56 0.000% * 0.1039% (0.05 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 54.73 +/-10.61 0.000% * 1.0454% (0.51 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN VAL 114 48.38 +/- 8.35 0.000% * 0.5379% (0.26 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 54.26 +/- 8.50 0.000% * 1.0454% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN VAL 114 48.77 +/- 8.08 0.000% * 0.4148% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN VAL 114 59.82 +/-12.59 0.000% * 0.8025% (0.39 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 51.11 +/- 9.68 0.000% * 0.1496% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 61.47 +/-11.24 0.000% * 0.3073% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 64.11 +/-10.45 0.000% * 0.5379% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - HN VAL 114 68.96 +/-11.78 0.000% * 0.4543% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 2.31, residual support = 10.1: HB3 SER 27 - HN ASP- 30 2.98 +/- 0.73 99.218% * 82.0890% (0.12 2.31 10.09) = 99.990% kept HD3 PRO 23 - HN ASP- 30 7.94 +/- 0.16 0.681% * 1.1492% (0.20 0.02 0.02) = 0.010% HA GLU- 36 - HN ASP- 30 11.32 +/- 0.19 0.076% * 0.4400% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 18.57 +/- 0.64 0.004% * 1.1090% (0.19 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 18.99 +/- 0.29 0.004% * 1.1314% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 15.18 +/- 0.14 0.014% * 0.1587% (0.03 0.02 0.02) = 0.000% QA GLY 87 - HN ASP- 30 19.53 +/- 0.67 0.003% * 0.3999% (0.07 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 114 49.59 +/- 8.82 0.000% * 1.8857% (0.33 0.02 0.02) = 0.000% QA GLY 86 - HN VAL 114 50.05 +/-11.33 0.000% * 2.9410% (0.51 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 114 51.29 +/-10.69 0.000% * 3.0475% (0.53 0.02 0.02) = 0.000% QA GLY 87 - HN VAL 114 51.80 +/-11.16 0.000% * 1.0605% (0.18 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 114 61.57 +/-12.21 0.000% * 3.0004% (0.52 0.02 0.02) = 0.000% HA GLU- 36 - HN VAL 114 51.34 +/-10.25 0.000% * 1.1668% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 114 52.49 +/-12.10 0.000% * 0.4208% (0.07 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.87, 8.07, 121.86 ppm): 22 chemical-shift based assignments, quality = 0.369, support = 0.75, residual support = 4.19: QG1 VAL 114 - HN VAL 114 2.86 +/- 0.65 98.268% * 76.7195% (0.37 0.75 4.19) = 99.984% kept QD1 LEU 68 - HN ASP- 30 6.78 +/- 0.21 1.048% * 0.6812% (0.12 0.02 0.02) = 0.009% QD1 LEU 7 - HN ASP- 30 9.05 +/- 0.44 0.214% * 1.1206% (0.20 0.02 0.02) = 0.003% QD2 LEU 37 - HN ASP- 30 9.24 +/- 0.98 0.176% * 0.7715% (0.14 0.02 0.02) = 0.002% QD1 ILE 9 - HN ASP- 30 10.03 +/- 0.50 0.117% * 0.3831% (0.07 0.02 0.02) = 0.001% QD1 LEU 50 - HN ASP- 30 11.71 +/- 0.31 0.039% * 1.0624% (0.19 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 30 11.60 +/- 0.56 0.049% * 0.2801% (0.05 0.02 0.02) = 0.000% QG2 VAL 38 - HN ASP- 30 12.26 +/- 0.31 0.030% * 0.4215% (0.08 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 30 12.51 +/- 0.43 0.027% * 0.3123% (0.06 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 30 15.26 +/- 0.35 0.008% * 0.8810% (0.16 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 30 12.80 +/- 0.32 0.024% * 0.2500% (0.05 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 114 41.28 +/- 8.59 0.000% * 2.0459% (0.37 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 114 45.09 +/-10.11 0.000% * 1.1178% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 114 50.00 +/-10.01 0.000% * 2.3362% (0.42 0.02 0.02) = 0.000% QG2 VAL 39 - HN VAL 114 45.18 +/- 9.83 0.000% * 0.6631% (0.12 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 114 46.29 +/- 9.10 0.000% * 2.9717% (0.54 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 114 46.15 +/- 9.70 0.000% * 0.7427% (0.13 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 114 46.06 +/- 9.43 0.000% * 1.0159% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HN VAL 114 45.61 +/- 8.20 0.000% * 0.8281% (0.15 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 114 44.68 +/- 8.78 0.000% * 1.8065% (0.33 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 114 49.70 +/- 8.56 0.000% * 2.8174% (0.51 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 30 42.76 +/- 6.62 0.000% * 0.7715% (0.14 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.705, support = 2.61, residual support = 8.58: O HA GLU- 101 - HN MET 102 2.30 +/- 0.08 99.956% * 96.1052% (0.71 2.61 8.58) = 100.000% kept HA LYS+ 99 - HN MET 102 8.56 +/- 0.73 0.042% * 0.2275% (0.22 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 20.66 +/- 5.33 0.001% * 0.5903% (0.57 0.02 0.02) = 0.000% HB THR 85 - HN MET 102 22.75 +/- 5.40 0.000% * 0.4769% (0.46 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 19.86 +/- 2.03 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 102 23.68 +/- 3.52 0.000% * 0.2275% (0.22 0.02 0.02) = 0.000% HA GLU- 3 - HN MET 102 30.80 +/- 6.30 0.000% * 0.6612% (0.63 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 26.00 +/- 3.61 0.000% * 0.3031% (0.29 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 30.50 +/- 7.14 0.000% * 0.2275% (0.22 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 44.84 +/- 3.21 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 8 chemical-shift based assignments, quality = 0.228, support = 2.02, residual support = 3.13: O HA MET 102 - HN MET 102 2.81 +/- 0.08 94.961% * 34.7918% (0.20 2.09 3.37) = 91.470% kept HA SER 103 - HN MET 102 4.71 +/- 0.46 5.031% * 61.2332% (0.57 1.28 0.47) = 8.530% kept HB THR 42 - HN MET 102 19.58 +/- 5.14 0.006% * 0.6297% (0.37 0.02 0.02) = 0.000% HA TYR 107 - HN MET 102 17.40 +/- 1.02 0.002% * 0.9998% (0.59 0.02 0.02) = 0.000% HA TYR 77 - HN MET 102 33.91 +/- 3.50 0.000% * 0.9584% (0.57 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 35.22 +/- 2.25 0.000% * 0.8222% (0.49 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 102 31.25 +/- 2.27 0.000% * 0.2985% (0.18 0.02 0.02) = 0.000% HA GLN 56 - HN MET 102 38.09 +/- 2.84 0.000% * 0.2665% (0.16 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.537, support = 6.76, residual support = 81.5: O HA LYS+ 21 - HN TYR 22 2.26 +/- 0.06 98.990% * 99.8599% (0.54 6.76 81.51) = 99.999% kept HA TYR 5 - HN TYR 22 4.88 +/- 0.09 1.010% * 0.1401% (0.25 0.02 23.47) = 0.001% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.65, 8.54, 121.66 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 10.0, residual support = 32.2: QG1 VAL 4 - HN TYR 22 2.66 +/- 0.31 99.188% * 99.3700% (0.39 10.00 32.22) = 99.999% kept QD1 LEU 31 - HN TYR 22 7.68 +/- 0.48 0.279% * 0.2101% (0.41 0.02 3.98) = 0.001% QB ALA 24 - HN TYR 22 6.64 +/- 0.07 0.491% * 0.1086% (0.21 0.02 0.02) = 0.001% QD1 ILE 48 - HN TYR 22 10.67 +/- 0.42 0.033% * 0.2510% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.08 +/- 0.26 0.009% * 0.0603% (0.12 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 429 (1.30, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.428, support = 6.65, residual support = 81.5: QG LYS+ 21 - HN TYR 22 2.64 +/- 0.52 85.624% * 44.3639% (0.41 6.65 81.51) = 83.471% kept HB3 LYS+ 21 - HN TYR 22 3.97 +/- 0.43 13.728% * 54.7916% (0.51 6.65 81.51) = 16.528% kept HB3 LEU 31 - HN TYR 22 7.24 +/- 0.64 0.290% * 0.1040% (0.32 0.02 3.98) = 0.001% HG2 LYS+ 20 - HN TYR 22 8.07 +/- 0.28 0.156% * 0.0626% (0.19 0.02 47.81) = 0.000% HG13 ILE 79 - HN TYR 22 7.84 +/- 0.43 0.181% * 0.0458% (0.14 0.02 0.11) = 0.000% HG12 ILE 48 - HN TYR 22 13.08 +/- 0.80 0.007% * 0.1800% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.08 +/- 0.26 0.007% * 0.0723% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 14.82 +/- 0.26 0.003% * 0.0695% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN TYR 22 15.43 +/- 0.43 0.003% * 0.0511% (0.16 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 22 22.51 +/- 1.39 0.000% * 0.1772% (0.55 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 22 22.50 +/- 3.36 0.000% * 0.0458% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 22 50.68 +/-10.13 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 7.64, residual support = 177.4: O HB3 TYR 22 - HN TYR 22 2.57 +/- 0.11 99.978% * 99.0831% (0.49 7.64 177.40) = 100.000% kept HG2 GLU- 19 - HN TYR 22 10.95 +/- 0.30 0.017% * 0.1692% (0.32 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 22 15.19 +/- 0.29 0.002% * 0.2930% (0.56 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 22 16.51 +/- 0.59 0.001% * 0.1122% (0.21 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 22.06 +/- 0.85 0.000% * 0.2759% (0.52 0.02 0.02) = 0.000% QG GLU- 94 - HN TYR 22 21.37 +/- 0.83 0.000% * 0.0665% (0.13 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 8.28, residual support = 23.5: T HN TYR 5 - HN TYR 22 3.15 +/- 0.19 99.971% * 99.6662% (0.37 8.28 23.47) = 100.000% kept HN MET 18 - HN TYR 22 12.43 +/- 0.46 0.029% * 0.3338% (0.51 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 8.23, residual support = 177.4: QD TYR 22 - HN TYR 22 3.24 +/- 0.25 99.802% * 99.6195% (0.57 8.23 177.40) = 100.000% kept QD TYR 77 - HN TYR 22 9.30 +/- 0.24 0.197% * 0.2337% (0.55 0.02 0.02) = 0.000% HD22 ASN 88 - HN TYR 22 21.86 +/- 0.81 0.001% * 0.1469% (0.34 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.79, residual support = 177.4: O HB2 TYR 22 - HN TYR 22 3.72 +/- 0.07 100.000% *100.0000% (0.52 7.79 177.40) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.68, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.118, support = 4.51, residual support = 41.5: HB VAL 4 - HN TYR 22 5.08 +/- 0.41 48.418% * 67.9261% (0.13 5.23 32.22) = 67.326% kept HG LEU 7 - HN TYR 22 5.06 +/- 0.90 51.556% * 30.9579% (0.10 3.03 60.64) = 32.673% kept QD LYS+ 99 - HN TYR 22 22.32 +/- 3.63 0.018% * 0.3604% (0.18 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 22 22.27 +/- 1.09 0.007% * 0.2045% (0.10 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 22 38.12 +/- 8.52 0.001% * 0.2911% (0.14 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 22 59.08 +/-11.60 0.000% * 0.2599% (0.13 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 13 chemical-shift based assignments, quality = 0.507, support = 6.43, residual support = 56.8: QD1 LEU 7 - HN TYR 22 3.14 +/- 0.59 78.484% * 75.6593% (0.51 6.74 60.64) = 93.222% kept QD1 LEU 68 - HN TYR 22 4.11 +/- 0.16 18.815% * 22.9275% (0.47 2.19 3.81) = 6.772% kept QD1 ILE 9 - HN TYR 22 6.22 +/- 0.38 1.857% * 0.1418% (0.32 0.02 7.72) = 0.004% QD1 LEU 50 - HN TYR 22 9.82 +/- 0.39 0.103% * 0.2499% (0.57 0.02 0.02) = 0.000% QG2 ILE 79 - HN TYR 22 7.69 +/- 0.31 0.442% * 0.0496% (0.11 0.02 0.11) = 0.000% QG2 ILE 9 - HN TYR 22 9.46 +/- 0.45 0.147% * 0.1123% (0.25 0.02 7.72) = 0.000% QD2 LEU 37 - HN TYR 22 10.84 +/- 0.57 0.060% * 0.2246% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.08 +/- 0.26 0.019% * 0.1925% (0.44 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 22 10.82 +/- 0.38 0.057% * 0.0496% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 22 14.98 +/- 0.32 0.008% * 0.1030% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 22 18.49 +/- 0.41 0.002% * 0.1219% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 22 16.56 +/- 0.46 0.005% * 0.0558% (0.13 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 22 46.14 +/- 9.12 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 8.41, residual support = 9.09: HA ASP- 6 - HN TYR 22 3.49 +/- 0.17 99.526% * 99.4779% (0.49 8.41 9.09) = 99.999% kept HA GLU- 19 - HN TYR 22 8.68 +/- 0.14 0.441% * 0.2518% (0.52 0.02 0.02) = 0.001% HA ILE 48 - HN TYR 22 13.42 +/- 0.38 0.033% * 0.2703% (0.56 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 9.06, residual support = 177.4: O HA TYR 22 - HN TYR 22 2.92 +/- 0.02 99.992% * 99.8878% (0.34 9.06 177.40) = 100.000% kept HA ALA 81 - HN TYR 22 14.19 +/- 0.37 0.008% * 0.1122% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 7 chemical-shift based assignments, quality = 0.492, support = 6.41, residual support = 81.5: HB2 LYS+ 21 - HN TYR 22 4.17 +/- 0.17 95.363% * 98.6187% (0.49 6.41 81.51) = 99.992% kept HG12 ILE 9 - HN TYR 22 8.39 +/- 0.67 1.683% * 0.2295% (0.37 0.02 7.72) = 0.004% HG12 ILE 79 - HN TYR 22 7.68 +/- 0.36 2.671% * 0.1210% (0.19 0.02 0.11) = 0.003% QG LYS+ 33 - HN TYR 22 13.08 +/- 0.23 0.103% * 0.3274% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 14.82 +/- 0.26 0.048% * 0.3282% (0.53 0.02 0.02) = 0.000% QD LYS+ 32 - HN TYR 22 12.91 +/- 0.57 0.114% * 0.0790% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN TYR 22 17.85 +/- 0.54 0.016% * 0.2963% (0.47 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.44: O HA LYS+ 99 - HN TYR 100 2.62 +/- 0.44 95.418% * 87.1519% (0.43 1.78 6.44) = 99.986% kept HA GLU- 101 - HN TYR 100 5.28 +/- 0.45 4.574% * 0.2452% (0.11 0.02 16.95) = 0.013% HB THR 85 - HN TYR 100 19.81 +/- 4.95 0.003% * 0.7874% (0.34 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 100 19.79 +/- 3.00 0.001% * 0.9811% (0.43 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 37.55 +/-11.20 0.001% * 0.6962% (0.30 0.02 0.02) = 0.000% HA THR 85 - HN TYR 100 21.15 +/- 4.59 0.001% * 0.3690% (0.16 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 18.60 +/- 0.94 0.001% * 0.2527% (0.11 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 37.99 +/-11.56 0.000% * 1.0113% (0.44 0.02 0.02) = 0.000% HB THR 2 - HN TYR 100 28.85 +/- 5.24 0.000% * 0.9811% (0.43 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 107 24.03 +/- 1.71 0.000% * 1.0113% (0.44 0.02 0.02) = 0.000% HA THR 2 - HN TYR 100 27.95 +/- 4.93 0.000% * 0.6754% (0.29 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 28.57 +/- 4.60 0.000% * 0.5173% (0.22 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 39.71 +/-10.23 0.000% * 0.5332% (0.23 0.02 0.02) = 0.000% HB THR 85 - HN TYR 107 35.23 +/- 8.13 0.000% * 0.8116% (0.35 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 29.77 +/- 1.41 0.000% * 0.6557% (0.28 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 100 32.47 +/- 3.02 0.000% * 0.6361% (0.28 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 107 37.95 +/- 5.61 0.000% * 1.0113% (0.44 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 36.69 +/- 8.36 0.000% * 0.3804% (0.17 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 107 45.39 +/- 8.11 0.000% * 0.6557% (0.28 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 49.31 +/- 4.99 0.000% * 0.6361% (0.28 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 4.37, residual support = 51.7: O HB3 TYR 100 - HN TYR 100 2.58 +/- 0.42 99.980% * 98.2398% (0.38 4.37 51.74) = 100.000% kept HE3 LYS+ 33 - HN TYR 100 13.48 +/- 2.85 0.019% * 0.0877% (0.07 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 100 23.70 +/- 4.67 0.001% * 0.4738% (0.40 0.02 0.02) = 0.000% HB3 TYR 100 - HN TYR 107 20.95 +/- 1.67 0.000% * 0.4630% (0.39 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 107 38.00 +/- 8.80 0.000% * 0.4883% (0.42 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 107 30.11 +/- 5.44 0.000% * 0.0904% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 38.87 +/- 2.54 0.000% * 0.0773% (0.07 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 53.50 +/- 6.80 0.000% * 0.0797% (0.07 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) kept Peak 444 (2.18, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.328, support = 4.02, residual support = 10.4: QG GLU- 89 - HN GLU- 89 2.60 +/- 0.30 99.970% * 94.3623% (0.33 4.02 10.36) = 100.000% kept QG GLU- 89 - HN ASP- 15 12.57 +/- 0.61 0.010% * 0.1683% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 89 13.92 +/- 0.75 0.005% * 0.2001% (0.14 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 15 14.19 +/- 0.48 0.005% * 0.1740% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 89 16.91 +/- 0.95 0.002% * 0.3148% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 89 17.32 +/- 0.75 0.002% * 0.2001% (0.14 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 15 16.90 +/- 0.54 0.002% * 0.1128% (0.08 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 89 22.89 +/- 2.58 0.000% * 0.4696% (0.33 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 15 16.94 +/- 0.84 0.002% * 0.0717% (0.05 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 89 23.68 +/- 1.10 0.000% * 0.4696% (0.33 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 89 26.47 +/- 3.62 0.000% * 0.4823% (0.34 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 89 24.68 +/- 0.99 0.000% * 0.4855% (0.34 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 89 24.71 +/- 0.97 0.000% * 0.4855% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 15 18.56 +/- 0.40 0.001% * 0.0717% (0.05 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 89 25.77 +/- 0.68 0.000% * 0.4696% (0.33 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 15 23.68 +/- 0.89 0.000% * 0.1683% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 15 24.44 +/- 0.79 0.000% * 0.1740% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 15 24.42 +/- 0.45 0.000% * 0.1683% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 15 28.35 +/- 2.25 0.000% * 0.1683% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 89 32.02 +/- 1.12 0.000% * 0.4492% (0.31 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 15 30.99 +/- 3.47 0.000% * 0.1729% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 15 29.59 +/- 0.77 0.000% * 0.1610% (0.11 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0672, support = 2.41, residual support = 10.4: O QB GLU- 89 - HN GLU- 89 3.33 +/- 0.17 98.636% * 72.6220% (0.07 2.41 10.36) = 99.961% kept HB VAL 82 - HN GLU- 89 7.96 +/- 0.85 0.691% * 2.8832% (0.32 0.02 0.02) = 0.028% HG3 PRO 17 - HN ASP- 15 8.64 +/- 0.12 0.334% * 1.0542% (0.12 0.02 0.02) = 0.005% QB GLU- 60 - HN GLU- 89 10.76 +/- 0.67 0.096% * 2.2132% (0.25 0.02 0.02) = 0.003% HB VAL 82 - HN ASP- 15 11.73 +/- 1.98 0.079% * 1.0333% (0.12 0.02 0.02) = 0.001% QB LYS+ 32 - HN GLU- 89 13.59 +/- 0.42 0.023% * 2.8832% (0.32 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 89 13.40 +/- 0.54 0.024% * 0.7600% (0.08 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 15 11.58 +/- 0.72 0.062% * 0.2724% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 89 18.59 +/- 1.05 0.004% * 2.8832% (0.32 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 15 15.91 +/- 0.40 0.009% * 1.0333% (0.12 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 89 20.21 +/- 1.44 0.002% * 2.9414% (0.33 0.02 0.02) = 0.000% HB2 LEU 50 - HN GLU- 89 17.83 +/- 1.14 0.005% * 1.2530% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 89 17.58 +/- 0.69 0.005% * 0.9407% (0.10 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 15 14.18 +/- 0.70 0.018% * 0.2162% (0.02 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 15 18.76 +/- 0.59 0.003% * 0.7932% (0.09 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 89 22.14 +/- 2.12 0.002% * 1.1439% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 15 21.98 +/- 0.69 0.001% * 1.0333% (0.12 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 15 20.43 +/- 0.59 0.002% * 0.4491% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 15 19.94 +/- 0.55 0.002% * 0.3371% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 89 28.82 +/- 0.74 0.000% * 2.0936% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 29.52 +/- 0.54 0.000% * 0.7503% (0.08 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 15 27.84 +/- 2.16 0.000% * 0.4100% (0.05 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 14.4: O HA ASN 88 - HN GLU- 89 2.25 +/- 0.00 99.978% * 97.4287% (0.33 3.20 14.37) = 100.000% kept HA MET 18 - HN ASP- 15 9.36 +/- 0.42 0.020% * 0.1280% (0.07 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 15 14.96 +/- 0.53 0.001% * 0.2181% (0.12 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 19.64 +/- 0.53 0.000% * 0.5656% (0.30 0.02 0.02) = 0.000% HA MET 18 - HN GLU- 89 20.89 +/- 0.77 0.000% * 0.3571% (0.19 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 21.44 +/- 1.36 0.000% * 0.2828% (0.15 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 23.49 +/- 0.58 0.000% * 0.5268% (0.28 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 19.37 +/- 0.87 0.000% * 0.1013% (0.05 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 25.68 +/- 0.40 0.000% * 0.1888% (0.10 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 27.05 +/- 0.41 0.000% * 0.2027% (0.11 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0934, support = 0.0178, residual support = 0.0178: HG2 PRO 17 - HN ASP- 15 9.00 +/- 0.14 47.891% * 4.8480% (0.12 0.02 0.02) = 65.220% kept HG3 MET 46 - HN GLU- 89 11.44 +/- 1.04 12.751% * 2.3690% (0.06 0.02 0.02) = 8.486% kept HB ILE 9 - HN ASP- 15 10.73 +/- 0.72 17.916% * 1.6537% (0.04 0.02 0.02) = 8.323% kept HB2 MET 46 - HN GLU- 89 12.14 +/- 0.80 8.511% * 3.0116% (0.08 0.02 0.02) = 7.200% kept HB3 GLU- 36 - HN GLU- 89 16.68 +/- 0.96 1.256% * 6.5843% (0.17 0.02 0.02) = 2.323% HB2 GLU- 19 - HN ASP- 15 14.92 +/- 0.32 2.319% * 2.9404% (0.07 0.02 0.02) = 1.915% HG2 PRO 17 - HN GLU- 89 21.30 +/- 1.26 0.298% * 13.5270% (0.34 0.02 0.02) = 1.132% HB ILE 9 - HN GLU- 89 18.71 +/- 0.76 0.621% * 4.6142% (0.12 0.02 0.02) = 0.804% HB2 LYS+ 33 - HN GLU- 89 21.10 +/- 0.48 0.291% * 9.8227% (0.25 0.02 0.02) = 0.803% HG3 MET 46 - HN ASP- 15 14.19 +/- 0.96 3.311% * 0.8490% (0.02 0.02 0.02) = 0.790% HB3 GLU- 36 - HN ASP- 15 16.90 +/- 0.48 1.106% * 2.3598% (0.06 0.02 0.02) = 0.733% HB2 MET 46 - HN ASP- 15 15.69 +/- 0.65 1.766% * 1.0793% (0.03 0.02 0.02) = 0.535% HB2 LYS+ 33 - HN ASP- 15 20.87 +/- 0.48 0.309% * 3.5203% (0.09 0.02 0.02) = 0.306% HB3 MET 26 - HN GLU- 89 25.01 +/- 0.72 0.107% * 9.8227% (0.25 0.02 0.02) = 0.294% HB2 GLU- 19 - HN GLU- 89 24.78 +/- 0.80 0.114% * 8.2046% (0.21 0.02 0.02) = 0.263% HB3 LYS+ 34 - HN ASP- 15 17.75 +/- 0.47 0.822% * 1.0793% (0.03 0.02 0.02) = 0.249% HB3 LYS+ 34 - HN GLU- 89 21.78 +/- 0.52 0.242% * 3.0116% (0.08 0.02 0.02) = 0.205% HB3 MET 26 - HN ASP- 15 23.94 +/- 0.37 0.136% * 3.5203% (0.09 0.02 0.02) = 0.134% HG3 PRO 23 - HN GLU- 89 27.67 +/- 0.54 0.058% * 6.5843% (0.17 0.02 0.02) = 0.106% QG MET 102 - HN GLU- 89 29.70 +/- 4.15 0.060% * 6.0646% (0.15 0.02 0.02) = 0.102% HG3 PRO 23 - HN ASP- 15 25.54 +/- 0.33 0.092% * 2.3598% (0.06 0.02 0.02) = 0.061% QG MET 102 - HN ASP- 15 33.68 +/- 3.78 0.023% * 2.1735% (0.05 0.02 0.02) = 0.014% Distance limit 4.24 A violated in 20 structures by 3.90 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.56, residual support = 14.4: QB ASN 88 - HN GLU- 89 3.64 +/- 0.23 99.877% * 98.9839% (0.34 4.56 14.37) = 100.000% kept QB ASN 88 - HN ASP- 15 11.67 +/- 0.46 0.097% * 0.1556% (0.12 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLU- 89 18.05 +/- 0.71 0.007% * 0.1964% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 15 16.34 +/- 0.56 0.014% * 0.0704% (0.05 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 15 19.62 +/- 0.51 0.004% * 0.1566% (0.12 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 89 26.68 +/- 0.94 0.001% * 0.4371% (0.34 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.261, support = 2.02, residual support = 1.9: QA GLY 87 - HN GLU- 89 4.99 +/- 0.06 89.795% * 77.2010% (0.26 2.06 1.95) = 97.472% kept QA GLY 86 - HN GLU- 89 7.26 +/- 0.16 9.568% * 18.7633% (0.31 0.41 0.02) = 2.524% kept HA GLU- 36 - HN GLU- 89 15.09 +/- 0.54 0.122% * 0.7850% (0.27 0.02 0.02) = 0.001% QA GLY 86 - HN ASP- 15 13.91 +/- 0.69 0.200% * 0.3243% (0.11 0.02 0.02) = 0.001% HA GLU- 36 - HN ASP- 15 14.53 +/- 0.50 0.151% * 0.2813% (0.10 0.02 0.02) = 0.001% QA GLY 87 - HN ASP- 15 16.21 +/- 0.45 0.078% * 0.2685% (0.09 0.02 0.02) = 0.000% HA LEU 28 - HN GLU- 89 19.50 +/- 0.61 0.026% * 0.3026% (0.10 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 15 21.23 +/- 0.65 0.016% * 0.2131% (0.07 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 89 25.87 +/- 0.55 0.005% * 0.6342% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 89 25.77 +/- 1.15 0.005% * 0.5946% (0.21 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASP- 15 23.29 +/- 0.32 0.009% * 0.2273% (0.08 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 89 23.67 +/- 0.66 0.008% * 0.2182% (0.08 0.02 0.02) = 0.000% HA LEU 28 - HN ASP- 15 21.68 +/- 0.41 0.014% * 0.1084% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HN ASP- 15 26.15 +/- 0.71 0.004% * 0.0782% (0.03 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.05 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.228, support = 3.57, residual support = 10.1: O HA GLU- 89 - HN GLU- 89 2.19 +/- 0.03 93.261% * 71.7969% (0.23 3.65 10.36) = 97.816% kept HB THR 14 - HN ASP- 15 3.47 +/- 0.17 6.221% * 24.0127% (0.07 3.86 19.08) = 2.182% HA VAL 84 - HN GLU- 89 5.57 +/- 0.87 0.487% * 0.2352% (0.14 0.02 0.02) = 0.002% HA THR 85 - HN GLU- 89 9.04 +/- 0.69 0.022% * 0.5131% (0.30 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 89 11.28 +/- 0.43 0.005% * 0.0883% (0.05 0.02 0.02) = 0.000% HB THR 14 - HN GLU- 89 15.69 +/- 0.47 0.001% * 0.3470% (0.21 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 14.74 +/- 0.61 0.001% * 0.1408% (0.08 0.02 0.02) = 0.000% HA LEU 37 - HN GLU- 89 18.82 +/- 0.51 0.000% * 0.3930% (0.23 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 17.09 +/- 0.62 0.000% * 0.1408% (0.08 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 16.09 +/- 0.29 0.001% * 0.0843% (0.05 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 18.70 +/- 0.78 0.000% * 0.1839% (0.11 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 19.94 +/- 0.60 0.000% * 0.1326% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 25.32 +/- 1.11 0.000% * 0.3701% (0.22 0.02 0.02) = 0.000% HA GLU- 98 - HN GLU- 89 25.44 +/- 2.70 0.000% * 0.2785% (0.17 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 26.54 +/- 3.30 0.000% * 0.0883% (0.05 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 35.16 +/- 0.70 0.000% * 0.3470% (0.21 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 23.92 +/- 0.86 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 31.16 +/- 0.42 0.000% * 0.1244% (0.07 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 31.88 +/- 2.31 0.000% * 0.0998% (0.06 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 36.78 +/- 1.15 0.000% * 0.0883% (0.05 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 32.64 +/- 3.36 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 33.04 +/- 0.86 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 71.49 +/-16.47 0.000% * 0.1161% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 72.29 +/-13.68 0.000% * 0.3239% (0.19 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.71, residual support = 79.0: O QB TYR 77 - HN TYR 77 1.92 +/- 0.02 99.806% * 99.2311% (0.92 5.71 79.04) = 99.999% kept HA ARG+ 74 - HN TYR 77 5.74 +/- 0.31 0.149% * 0.3013% (0.80 0.02 41.00) = 0.000% HD2 ARG+ 74 - HN TYR 77 7.14 +/- 0.56 0.043% * 0.3264% (0.87 0.02 41.00) = 0.000% HB2 HIS 80 - HN TYR 77 11.61 +/- 0.22 0.002% * 0.1412% (0.37 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.34, residual support = 36.2: T HN GLY 76 - HN TYR 77 2.61 +/- 0.04 98.295% * 99.4174% (1.00 6.34 36.20) = 99.995% kept T HN ASP- 6 - HN TYR 77 5.21 +/- 0.30 1.671% * 0.3107% (0.99 0.02 1.46) = 0.005% HN HIS 80 - HN TYR 77 9.83 +/- 0.15 0.035% * 0.2719% (0.87 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.29, residual support = 79.0: O HA TYR 77 - HN TYR 77 2.82 +/- 0.01 99.999% * 99.3435% (0.89 5.29 79.04) = 100.000% kept HA ASP- 44 - HN TYR 77 21.89 +/- 0.57 0.000% * 0.1045% (0.25 0.02 0.02) = 0.000% HA MET 102 - HN TYR 77 34.19 +/- 4.34 0.000% * 0.3758% (0.89 0.02 0.02) = 0.000% HA SER 103 - HN TYR 77 35.82 +/- 4.82 0.000% * 0.0829% (0.20 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 44.45 +/- 7.72 0.000% * 0.0933% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.87, residual support = 79.0: QD TYR 77 - HN TYR 77 2.98 +/- 0.16 99.733% * 99.5015% (1.00 5.87 79.04) = 99.999% kept QD TYR 22 - HN TYR 77 8.08 +/- 0.29 0.266% * 0.3331% (0.98 0.02 0.02) = 0.001% HD22 ASN 88 - HN TYR 77 21.39 +/- 1.09 0.001% * 0.1654% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.22, residual support = 36.2: O HA2 GLY 76 - HN TYR 77 3.17 +/- 0.01 99.955% * 98.3818% (1.00 4.22 36.20) = 100.000% kept HD3 PRO 23 - HN TYR 77 12.13 +/- 0.18 0.032% * 0.4635% (0.99 0.02 0.02) = 0.000% HB3 SER 27 - HN TYR 77 16.72 +/- 0.32 0.005% * 0.3744% (0.80 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 18.60 +/- 0.35 0.002% * 0.1166% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 18.63 +/- 0.27 0.002% * 0.0925% (0.20 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 19.20 +/- 0.36 0.002% * 0.1041% (0.22 0.02 0.02) = 0.000% QA GLY 86 - HN TYR 77 23.80 +/- 0.64 0.001% * 0.3744% (0.80 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 24.26 +/- 0.97 0.001% * 0.0925% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 457 (0.80, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 7.37, residual support = 30.8: QD2 LEU 7 - HN TYR 77 2.43 +/- 0.21 99.918% * 99.3166% (0.87 7.37 30.80) = 100.000% kept QD2 LEU 61 - HN TYR 77 8.80 +/- 0.27 0.051% * 0.2133% (0.69 0.02 0.02) = 0.000% QD2 LEU 28 - HN TYR 77 10.41 +/- 1.02 0.019% * 0.2867% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 77 11.20 +/- 0.27 0.012% * 0.1834% (0.59 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.26, residual support = 9.12: HA ASP- 75 - HN TYR 77 3.31 +/- 0.05 99.558% * 95.7555% (0.72 3.26 9.12) = 99.997% kept HA LYS+ 69 - HN TYR 77 9.40 +/- 0.17 0.189% * 0.8081% (1.00 0.02 0.02) = 0.002% HA ASP- 55 - HN TYR 77 9.21 +/- 0.26 0.219% * 0.3942% (0.49 0.02 0.02) = 0.001% HB2 SER 67 - HN TYR 77 14.37 +/- 0.47 0.015% * 0.3329% (0.41 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 77 17.24 +/- 0.24 0.005% * 0.8081% (1.00 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 77 17.33 +/- 0.43 0.005% * 0.7938% (0.98 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 77 19.16 +/- 0.27 0.003% * 0.5563% (0.69 0.02 0.02) = 0.000% HA SER 95 - HN TYR 77 20.98 +/- 0.73 0.002% * 0.4261% (0.52 0.02 0.02) = 0.000% HA VAL 82 - HN TYR 77 17.74 +/- 0.14 0.004% * 0.1250% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 4.57, residual support = 37.1: T HN ARG+ 78 - HN TYR 77 4.65 +/- 0.01 99.901% * 99.9191% (0.94 4.57 37.05) = 100.000% kept HN THR 62 - HN TYR 77 14.77 +/- 0.41 0.099% * 0.0809% (0.17 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.22, residual support = 36.2: O HA1 GLY 76 - HN TYR 77 3.50 +/- 0.01 99.910% * 95.9008% (0.69 4.22 36.20) = 100.000% kept HA GLU- 3 - HN TYR 77 11.88 +/- 0.22 0.066% * 0.3223% (0.49 0.02 0.02) = 0.000% HA THR 2 - HN TYR 77 15.55 +/- 0.31 0.013% * 0.4808% (0.72 0.02 0.02) = 0.000% HB THR 2 - HN TYR 77 16.97 +/- 0.91 0.008% * 0.6563% (0.99 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 77 23.75 +/- 0.98 0.001% * 0.6563% (0.99 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 24.86 +/- 0.81 0.001% * 0.5060% (0.76 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 77 28.73 +/- 2.45 0.000% * 0.6563% (0.99 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 25.95 +/- 0.28 0.001% * 0.2722% (0.41 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 77 31.81 +/- 3.40 0.000% * 0.1474% (0.22 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 77 66.22 +/-12.71 0.000% * 0.4016% (0.61 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 3.78, residual support = 30.8: HA LEU 7 - HN TYR 77 4.16 +/- 0.18 98.188% * 99.6091% (0.98 3.78 30.80) = 99.993% kept HA PHE 51 - HN TYR 77 8.14 +/- 0.17 1.812% * 0.3909% (0.72 0.02 19.67) = 0.007% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): 12 chemical-shift based assignments, quality = 0.616, support = 0.0193, residual support = 12.1: HG13 ILE 79 - HN TYR 77 6.23 +/- 0.37 29.901% * 11.3752% (0.83 0.02 1.23) = 49.855% kept HG LEU 50 - HN TYR 77 5.56 +/- 0.18 56.746% * 4.2034% (0.31 0.02 31.46) = 34.962% kept QG LYS+ 21 - HN TYR 77 8.49 +/- 0.27 4.548% * 13.1429% (0.96 0.02 0.02) = 8.762% kept HB3 LYS+ 58 - HN TYR 77 8.50 +/- 0.10 4.443% * 4.1090% (0.30 0.02 16.69) = 2.676% kept HB3 LEU 31 - HN TYR 77 11.41 +/- 0.37 0.771% * 13.6186% (1.00 0.02 0.02) = 1.539% QG2 THR 10 - HN TYR 77 11.20 +/- 0.27 0.855% * 5.9355% (0.43 0.02 0.02) = 0.744% HB3 LYS+ 21 - HN TYR 77 11.03 +/- 0.46 0.982% * 4.2034% (0.31 0.02 0.02) = 0.605% HG LEU 31 - HN TYR 77 10.33 +/- 0.86 1.519% * 2.3850% (0.17 0.02 0.02) = 0.531% HG12 ILE 48 - HN TYR 77 14.22 +/- 0.55 0.208% * 9.3547% (0.69 0.02 0.02) = 0.285% QG LYS+ 92 - HN TYR 77 21.46 +/- 1.88 0.020% * 9.8892% (0.72 0.02 0.02) = 0.029% QG LYS+ 99 - HN TYR 77 26.51 +/- 2.86 0.007% * 11.3752% (0.83 0.02 0.02) = 0.011% QB ALA 116 - HN TYR 77 55.27 +/-10.43 0.000% * 10.4078% (0.76 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 4 structures by 0.26 A, kept. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.65, residual support = 79.0: QE TYR 77 - HN TYR 77 5.05 +/- 0.09 100.000% *100.0000% (0.25 4.65 79.04) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.07 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.27, residual support = 4.21: O QB ASP- 105 - HN ASP- 105 3.03 +/- 0.18 99.737% * 96.8674% (0.35 2.27 4.21) = 99.998% kept QB MET 102 - HN ASP- 105 8.33 +/- 0.55 0.262% * 0.7265% (0.29 0.02 0.02) = 0.002% QB ASP- 112 - HN ASP- 105 20.57 +/- 1.10 0.001% * 0.6903% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 105 28.53 +/- 4.43 0.000% * 0.7612% (0.31 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 32.49 +/- 5.90 0.000% * 0.6903% (0.28 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 39.88 +/- 7.16 0.000% * 0.2643% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 1.93, residual support = 4.21: O HA ASP- 105 - HN ASP- 105 2.76 +/- 0.08 99.999% * 98.2522% (0.36 1.93 4.21) = 100.000% kept HA ASP- 112 - HN ASP- 105 23.12 +/- 1.48 0.000% * 1.0166% (0.36 0.02 0.02) = 0.000% HA THR 42 - HN ASP- 105 26.88 +/- 6.50 0.001% * 0.1658% (0.06 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 38.88 +/- 1.73 0.000% * 0.5654% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.317, support = 0.0197, residual support = 0.0197: QB SER 103 - HN ASP- 105 5.73 +/- 0.46 96.971% * 14.7136% (0.32 0.02 0.02) = 98.605% kept HA1 GLY 108 - HN ASP- 105 10.71 +/- 0.85 2.875% * 6.6113% (0.14 0.02 0.02) = 1.314% QB SER 95 - HN ASP- 105 24.69 +/- 2.62 0.024% * 11.3955% (0.25 0.02 0.02) = 0.019% HB THR 41 - HN ASP- 105 31.45 +/- 7.40 0.019% * 11.3955% (0.25 0.02 0.02) = 0.015% HA1 GLY 64 - HN ASP- 105 28.07 +/- 3.92 0.016% * 11.3955% (0.25 0.02 0.02) = 0.013% HB3 SER 67 - HN ASP- 105 30.85 +/- 7.09 0.025% * 5.4370% (0.12 0.02 0.02) = 0.009% QB SER 113 - HN ASP- 105 23.38 +/- 1.41 0.024% * 5.4370% (0.12 0.02 0.02) = 0.009% HB3 SER 45 - HN ASP- 105 29.87 +/- 7.17 0.025% * 3.9218% (0.09 0.02 0.02) = 0.007% HA VAL 39 - HN ASP- 105 33.43 +/- 6.56 0.008% * 9.9730% (0.22 0.02 0.02) = 0.005% HA LEU 68 - HN ASP- 105 32.35 +/- 5.84 0.014% * 3.9218% (0.09 0.02 0.02) = 0.004% HD2 PRO 17 - HN ASP- 105 43.31 +/- 6.48 0.001% * 15.7980% (0.35 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 11 structures by 0.33 A, eliminated. Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 6.05, residual support = 78.9: O HA MET 26 - HN SER 27 2.40 +/- 0.13 99.968% * 98.6386% (0.68 6.05 78.89) = 100.000% kept HA LEU 71 - HN SER 27 10.37 +/- 0.22 0.016% * 0.2852% (0.60 0.02 0.02) = 0.000% HA LEU 35 - HN SER 27 12.65 +/- 0.29 0.005% * 0.1015% (0.21 0.02 0.02) = 0.000% HA GLU- 94 - HN SER 27 15.27 +/- 0.60 0.002% * 0.3258% (0.68 0.02 0.02) = 0.000% HA GLU- 3 - HN SER 27 13.44 +/- 0.14 0.003% * 0.1474% (0.31 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 18.27 +/- 4.19 0.002% * 0.2512% (0.52 0.02 0.02) = 0.000% HB THR 62 - HN SER 27 13.87 +/- 0.67 0.003% * 0.0651% (0.14 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 19.84 +/- 0.96 0.000% * 0.0732% (0.15 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 56.86 +/-10.37 0.000% * 0.1121% (0.23 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.345, support = 4.72, residual support = 47.2: HG2 MET 26 - HN SER 27 3.01 +/- 0.58 24.561% * 76.2316% (0.31 7.36 78.89) = 53.985% kept HB2 ASP- 30 - HN SER 27 2.32 +/- 0.31 75.336% * 21.1831% (0.39 1.62 10.09) = 46.014% kept HE2 LYS+ 33 - HN SER 27 8.48 +/- 1.01 0.046% * 0.4143% (0.62 0.02 0.02) = 0.001% HB2 ASP- 70 - HN SER 27 9.27 +/- 0.39 0.028% * 0.2615% (0.39 0.02 0.02) = 0.000% HB2 ASP- 63 - HN SER 27 9.05 +/- 0.53 0.027% * 0.2615% (0.39 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN SER 27 15.15 +/- 1.22 0.001% * 0.1426% (0.21 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 27 17.89 +/- 0.43 0.000% * 0.3173% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 27 19.85 +/- 0.91 0.000% * 0.4143% (0.62 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 27 25.68 +/- 0.79 0.000% * 0.3173% (0.47 0.02 0.02) = 0.000% HB2 ASP- 55 - HN SER 27 24.67 +/- 0.47 0.000% * 0.1576% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 27 33.54 +/- 6.54 0.000% * 0.2988% (0.44 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.34, residual support = 47.0: O HB3 SER 27 - HN SER 27 2.76 +/- 0.28 98.374% * 99.0243% (0.68 6.34 47.00) = 99.996% kept HD3 PRO 23 - HN SER 27 5.75 +/- 0.28 1.565% * 0.2523% (0.55 0.02 0.02) = 0.004% HA LYS+ 33 - HN SER 27 9.88 +/- 0.27 0.057% * 0.1412% (0.31 0.02 0.02) = 0.000% HA2 GLY 76 - HN SER 27 17.90 +/- 0.44 0.002% * 0.2631% (0.57 0.02 0.02) = 0.000% HA VAL 38 - HN SER 27 17.07 +/- 0.35 0.002% * 0.1657% (0.36 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 21.59 +/- 0.66 0.001% * 0.1533% (0.33 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 6.62, residual support = 78.9: HG3 MET 26 - HN SER 27 2.09 +/- 0.21 100.000% * 95.8713% (0.11 6.62 78.89) = 100.000% kept HB3 ASP- 83 - HN SER 27 20.83 +/- 0.43 0.000% * 1.6823% (0.62 0.02 0.02) = 0.000% HB3 ASP- 90 - HN SER 27 23.91 +/- 1.12 0.000% * 1.1377% (0.42 0.02 0.02) = 0.000% HB3 ASP- 54 - HN SER 27 26.03 +/- 0.37 0.000% * 0.8410% (0.31 0.02 0.02) = 0.000% QB ASP- 15 - HN SER 27 24.44 +/- 0.62 0.000% * 0.4677% (0.17 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 0.0197, residual support = 9.3: HA ASP- 30 - HN SER 27 5.16 +/- 0.21 68.051% * 17.9834% (0.68 0.02 10.09) = 92.092% kept HB2 SER 67 - HN SER 27 6.03 +/- 0.57 30.091% * 2.7995% (0.11 0.02 0.02) = 6.339% kept HA VAL 4 - HN SER 27 10.10 +/- 0.21 1.195% * 8.8316% (0.33 0.02 0.02) = 0.794% HA ASP- 70 - HN SER 27 11.54 +/- 0.28 0.532% * 17.5102% (0.66 0.02 0.02) = 0.701% HA LYS+ 58 - HN SER 27 19.45 +/- 0.38 0.023% * 15.1551% (0.57 0.02 0.02) = 0.027% HA1 GLY 59 - HN SER 27 17.84 +/- 0.40 0.039% * 8.1345% (0.31 0.02 0.02) = 0.024% HB THR 42 - HN SER 27 16.79 +/- 0.61 0.059% * 3.5907% (0.14 0.02 0.02) = 0.016% HA GLN 56 - HN SER 27 23.42 +/- 0.42 0.008% * 8.8316% (0.33 0.02 0.02) = 0.005% HA ARG+ 110 - HN SER 27 39.65 +/- 8.71 0.002% * 17.1634% (0.65 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 13 structures by 0.35 A, eliminated. Peak unassigned. Peak 477 (2.19, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.68, support = 5.83, residual support = 73.4: HB2 MET 26 - HN SER 27 3.93 +/- 0.13 81.292% * 65.6269% (0.68 6.05 78.89) = 92.733% kept HG LEU 68 - HN SER 27 5.51 +/- 0.53 12.712% * 32.8243% (0.68 3.03 3.18) = 7.253% kept HB2 LEU 68 - HN SER 27 7.20 +/- 0.56 2.451% * 0.2069% (0.65 0.02 3.18) = 0.009% HG2 PRO 23 - HN SER 27 7.02 +/- 0.17 2.524% * 0.0545% (0.17 0.02 0.02) = 0.002% QG GLU- 98 - HN SER 27 12.41 +/- 3.58 0.586% * 0.1751% (0.55 0.02 0.02) = 0.002% HG2 GLU- 3 - HN SER 27 12.66 +/- 1.27 0.089% * 0.2187% (0.69 0.02 0.02) = 0.000% QG GLU- 101 - HN SER 27 16.10 +/- 4.28 0.075% * 0.1897% (0.60 0.02 0.02) = 0.000% HB ILE 48 - HN SER 27 11.19 +/- 0.42 0.159% * 0.0487% (0.15 0.02 0.02) = 0.000% HB2 GLU- 36 - HN SER 27 12.85 +/- 0.63 0.070% * 0.0899% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HN SER 27 14.83 +/- 0.82 0.031% * 0.1415% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HN SER 27 19.03 +/- 0.76 0.007% * 0.2069% (0.65 0.02 0.02) = 0.000% QG GLU- 89 - HN SER 27 19.93 +/- 0.52 0.005% * 0.2168% (0.68 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.02, residual support = 0.02: HA LEU 50 - HN SER 27 14.33 +/- 0.40 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.53 A violated in 20 structures by 9.80 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 6.24, residual support = 47.0: O HA SER 27 - HN SER 27 2.89 +/- 0.03 94.520% * 99.1605% (0.68 6.24 47.00) = 99.996% kept HA SER 67 - HN SER 27 4.72 +/- 0.37 5.432% * 0.0713% (0.15 0.02 0.02) = 0.004% HA ASP- 63 - HN SER 27 10.98 +/- 0.27 0.032% * 0.1560% (0.33 0.02 0.02) = 0.000% HA LEU 61 - HN SER 27 12.59 +/- 0.42 0.014% * 0.0713% (0.15 0.02 0.02) = 0.000% HA MET 18 - HN SER 27 19.57 +/- 0.52 0.001% * 0.3031% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 24.79 +/- 0.53 0.000% * 0.1944% (0.42 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 19.83 +/- 0.39 0.001% * 0.0434% (0.09 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 6.05, residual support = 78.9: HB3 MET 26 - HN SER 27 3.86 +/- 0.46 96.514% * 97.8396% (0.66 6.05 78.89) = 99.996% kept HB3 LYS+ 34 - HN SER 27 9.66 +/- 0.38 0.459% * 0.2682% (0.55 0.02 0.02) = 0.001% HB2 LYS+ 33 - HN SER 27 7.76 +/- 0.28 1.652% * 0.0586% (0.12 0.02 0.02) = 0.001% QB LYS+ 99 - HN SER 27 13.89 +/- 3.30 0.937% * 0.0746% (0.15 0.02 0.02) = 0.001% QG MET 102 - HN SER 27 19.00 +/- 4.85 0.196% * 0.3283% (0.67 0.02 0.02) = 0.001% HB ILE 79 - HN SER 27 12.14 +/- 0.42 0.112% * 0.0746% (0.15 0.02 0.02) = 0.000% HB ILE 9 - HN SER 27 15.82 +/- 0.78 0.024% * 0.3091% (0.63 0.02 0.02) = 0.000% HG3 MET 46 - HN SER 27 15.46 +/- 1.15 0.028% * 0.2432% (0.50 0.02 0.02) = 0.000% HG3 GLU- 60 - HN SER 27 14.56 +/- 0.63 0.038% * 0.1762% (0.36 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 27 17.72 +/- 0.51 0.012% * 0.3341% (0.68 0.02 0.02) = 0.000% QB MET 18 - HN SER 27 15.63 +/- 0.46 0.025% * 0.0453% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 27 23.45 +/- 0.82 0.002% * 0.1896% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 50.59 +/- 9.51 0.000% * 0.0586% (0.12 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 2.31, residual support = 10.1: T HN ASP- 30 - HN SER 27 3.61 +/- 0.15 99.377% * 97.0195% (0.66 2.31 10.09) = 99.998% kept HN LEU 35 - HN SER 27 10.24 +/- 0.28 0.192% * 0.6973% (0.55 0.02 0.02) = 0.001% HN LEU 71 - HN SER 27 9.03 +/- 0.20 0.421% * 0.1723% (0.14 0.02 0.02) = 0.001% HN PHE 91 - HN SER 27 20.07 +/- 0.86 0.003% * 0.7554% (0.60 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 19.22 +/- 1.20 0.005% * 0.1939% (0.15 0.02 0.02) = 0.000% HN ASP- 54 - HN SER 27 23.14 +/- 0.42 0.001% * 0.5982% (0.47 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 49.92 +/- 9.43 0.000% * 0.5634% (0.44 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 6.5, residual support = 78.9: HN MET 26 - HN SER 27 4.64 +/- 0.02 90.217% * 99.5595% (0.66 6.50 78.89) = 99.995% kept HN LYS+ 66 - HN SER 27 6.75 +/- 0.25 9.761% * 0.0429% (0.09 0.02 0.76) = 0.005% HE21 GLN 49 - HN SER 27 18.72 +/- 0.44 0.021% * 0.1796% (0.39 0.02 0.02) = 0.000% HZ2 TRP 117 - HN SER 27 62.35 +/-11.89 0.000% * 0.2179% (0.47 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.02, residual support = 0.02: T HN ILE 48 - HN SER 27 13.53 +/- 0.49 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.91 A violated in 20 structures by 8.62 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.588, support = 0.0195, residual support = 0.0195: HG2 LYS+ 32 - HN SER 27 7.44 +/- 0.32 62.278% * 16.7390% (0.66 0.02 0.02) = 71.687% kept QB LYS+ 32 - HN SER 27 8.70 +/- 0.29 24.475% * 11.2205% (0.44 0.02 0.02) = 18.885% kept HG LEU 35 - HN SER 27 11.12 +/- 0.71 6.025% * 10.5202% (0.42 0.02 0.02) = 4.358% kept HB2 LEU 35 - HN SER 27 12.21 +/- 1.03 3.631% * 10.5202% (0.42 0.02 0.02) = 2.627% kept HB2 LEU 50 - HN SER 27 14.94 +/- 0.40 0.953% * 17.3063% (0.68 0.02 0.02) = 1.134% HB3 MET 46 - HN SER 27 13.42 +/- 0.47 1.823% * 7.1307% (0.28 0.02 0.02) = 0.894% HB VAL 82 - HN SER 27 18.44 +/- 0.81 0.275% * 11.2205% (0.44 0.02 0.02) = 0.212% HB2 LYS+ 58 - HN SER 27 16.77 +/- 0.44 0.480% * 4.8225% (0.19 0.02 0.02) = 0.159% HG3 PRO 17 - HN SER 27 23.80 +/- 0.95 0.060% * 10.5202% (0.42 0.02 0.02) = 0.043% Distance limit 5.31 A violated in 20 structures by 1.60 A, eliminated. Peak unassigned. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 6.24, residual support = 48.6: T HN LEU 28 - HN SER 27 4.56 +/- 0.07 99.761% * 98.7091% (0.47 6.24 48.65) = 99.999% kept HN MET 102 - HN SER 27 19.58 +/- 4.61 0.065% * 0.4250% (0.63 0.02 0.02) = 0.000% HN VAL 39 - HN SER 27 15.84 +/- 0.34 0.057% * 0.3519% (0.52 0.02 0.02) = 0.000% HN SER 103 - HN SER 27 22.05 +/- 5.27 0.103% * 0.1570% (0.23 0.02 0.02) = 0.000% HN GLN 56 - HN SER 27 22.28 +/- 0.45 0.007% * 0.2422% (0.36 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 27 22.64 +/- 0.43 0.007% * 0.1148% (0.17 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.781, support = 3.79, residual support = 34.6: O QB MET 18 - HN MET 18 2.40 +/- 0.09 85.391% * 57.8698% (0.82 3.73 34.67) = 89.730% kept HB ILE 9 - HN MET 18 3.47 +/- 0.57 14.379% * 39.3282% (0.48 4.32 34.16) = 10.269% kept HB ILE 79 - HN MET 18 8.17 +/- 0.44 0.061% * 0.3388% (0.89 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 18 6.95 +/- 0.20 0.157% * 0.0961% (0.25 0.02 46.23) = 0.000% HB3 LYS+ 34 - HN MET 18 12.05 +/- 0.65 0.006% * 0.2375% (0.62 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 18 13.35 +/- 0.63 0.003% * 0.2642% (0.70 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 18 14.53 +/- 0.45 0.002% * 0.1683% (0.44 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 18 17.03 +/- 0.59 0.001% * 0.3191% (0.84 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 16.68 +/- 0.56 0.001% * 0.0684% (0.18 0.02 0.02) = 0.000% QG MET 96 - HN MET 18 23.02 +/- 2.63 0.000% * 0.2375% (0.62 0.02 0.02) = 0.000% QB LYS+ 99 - HN MET 18 26.33 +/- 2.95 0.000% * 0.3388% (0.89 0.02 0.02) = 0.000% HB VAL 97 - HN MET 18 27.19 +/- 2.32 0.000% * 0.2642% (0.70 0.02 0.02) = 0.000% QG MET 102 - HN MET 18 31.00 +/- 3.63 0.000% * 0.1421% (0.37 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 59.07 +/-12.44 0.000% * 0.3270% (0.86 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.559, support = 3.92, residual support = 14.1: O HA PRO 17 - HN MET 18 2.26 +/- 0.04 82.257% * 65.6381% (0.59 3.91 11.88) = 90.344% kept O HA MET 18 - HN MET 18 2.91 +/- 0.00 17.713% * 32.5775% (0.28 4.06 34.67) = 9.656% kept HA ASP- 15 - HN MET 18 8.58 +/- 0.50 0.029% * 0.2529% (0.44 0.02 0.02) = 0.000% HA ARG+ 47 - HN MET 18 15.16 +/- 0.49 0.001% * 0.5015% (0.88 0.02 0.02) = 0.000% HA LEU 61 - HN MET 18 18.63 +/- 0.45 0.000% * 0.5150% (0.90 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 20.61 +/- 0.56 0.000% * 0.5150% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.73, residual support = 34.7: QG MET 18 - HN MET 18 3.76 +/- 0.29 99.031% * 98.7292% (0.70 3.73 34.67) = 99.999% kept HB3 HIS 80 - HN MET 18 8.42 +/- 0.35 0.921% * 0.1068% (0.14 0.02 0.02) = 0.001% HB3 TYR 5 - HN MET 18 14.30 +/- 0.43 0.037% * 0.2136% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - HN MET 18 20.36 +/- 0.57 0.005% * 0.5289% (0.70 0.02 0.02) = 0.000% HB2 ASP- 90 - HN MET 18 22.29 +/- 0.95 0.003% * 0.2845% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN MET 18 21.45 +/- 1.44 0.004% * 0.1370% (0.18 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 0.0195, residual support = 0.0195: HG LEU 35 - HN MET 18 9.13 +/- 0.84 52.777% * 23.4649% (0.82 0.02 0.02) = 54.320% kept HB2 LEU 35 - HN MET 18 9.74 +/- 0.91 37.762% * 23.4649% (0.82 0.02 0.02) = 38.866% kept HB3 MET 46 - HN MET 18 14.23 +/- 0.57 3.622% * 25.9327% (0.90 0.02 0.02) = 4.120% kept HG2 LYS+ 32 - HN MET 18 15.36 +/- 0.69 2.332% * 12.7355% (0.44 0.02 0.02) = 1.302% HB2 LEU 50 - HN MET 18 14.77 +/- 0.47 2.994% * 9.8197% (0.34 0.02 0.02) = 1.289% QB GLU- 3 - HN MET 18 19.74 +/- 0.39 0.514% * 4.5822% (0.16 0.02 0.02) = 0.103% Distance limit 4.36 A violated in 20 structures by 3.86 A, eliminated. Peak unassigned. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 4.71, residual support = 7.46: QG2 THR 10 - HN MET 18 5.20 +/- 0.48 77.098% * 99.1567% (0.91 4.71 7.47) = 99.965% kept QG1 VAL 38 - HN MET 18 6.52 +/- 0.34 22.081% * 0.1172% (0.25 0.02 0.02) = 0.034% QG1 VAL 43 - HN MET 18 13.10 +/- 1.61 0.458% * 0.0834% (0.18 0.02 0.02) = 0.000% QG2 THR 62 - HN MET 18 16.09 +/- 0.49 0.092% * 0.3061% (0.66 0.02 0.02) = 0.000% HB3 LEU 50 - HN MET 18 14.31 +/- 0.46 0.183% * 0.0738% (0.16 0.02 0.02) = 0.000% QD2 LEU 71 - HN MET 18 16.33 +/- 0.48 0.083% * 0.0738% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 18 35.55 +/- 7.21 0.006% * 0.1890% (0.41 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 16 structures by 0.68 A, eliminated. Peak unassigned. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.58, support = 2.58, residual support = 5.16: HA PHE 16 - HN MET 18 6.28 +/- 0.18 17.282% * 89.5980% (0.79 3.21 7.73) = 64.280% kept HA GLU- 8 - HN MET 18 4.78 +/- 0.34 82.718% * 10.4020% (0.20 1.45 0.53) = 35.720% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 4.46, residual support = 34.2: T HN ILE 9 - HN MET 18 3.22 +/- 0.30 99.987% * 99.3981% (0.52 4.46 34.16) = 100.000% kept T HN ILE 48 - HN MET 18 14.53 +/- 0.44 0.013% * 0.6019% (0.70 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 4.89, residual support = 31.1: QG2 ILE 9 - HN MET 18 3.77 +/- 0.48 70.117% * 43.2992% (0.88 5.13 34.16) = 79.881% kept QG2 THR 10 - HN MET 18 5.20 +/- 0.48 14.305% * 30.0246% (0.66 4.71 7.47) = 11.300% kept QD1 ILE 9 - HN MET 18 5.00 +/- 0.41 13.128% * 25.5068% (0.91 2.92 34.16) = 8.810% kept QG2 ILE 79 - HN MET 18 7.30 +/- 0.43 1.454% * 0.1271% (0.66 0.02 0.02) = 0.005% QG2 VAL 39 - HN MET 18 9.42 +/- 0.40 0.307% * 0.1656% (0.86 0.02 0.02) = 0.001% QD2 LEU 37 - HN MET 18 10.42 +/- 0.67 0.183% * 0.1518% (0.79 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 18 9.31 +/- 0.33 0.338% * 0.0597% (0.31 0.02 0.02) = 0.001% QD1 LEU 68 - HN MET 18 12.23 +/- 0.42 0.066% * 0.1616% (0.84 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 18 12.86 +/- 0.41 0.051% * 0.0991% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 18 13.52 +/- 0.48 0.035% * 0.1338% (0.70 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 18 15.84 +/- 0.44 0.014% * 0.1716% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN MET 18 20.05 +/- 0.53 0.003% * 0.0991% (0.52 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 2.22, residual support = 7.47: HA THR 10 - HN MET 18 3.80 +/- 0.22 99.178% * 97.7454% (0.62 2.22 7.47) = 99.994% kept HA ASN 12 - HN MET 18 10.00 +/- 0.18 0.309% * 1.2786% (0.91 0.02 0.02) = 0.004% HA ILE 79 - HN MET 18 9.40 +/- 0.44 0.450% * 0.4371% (0.31 0.02 0.02) = 0.002% HA GLN 49 - HN MET 18 13.71 +/- 0.39 0.046% * 0.2853% (0.20 0.02 0.02) = 0.000% HA ASP- 54 - HN MET 18 16.41 +/- 0.84 0.018% * 0.2536% (0.18 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 2.63, residual support = 34.1: HG12 ILE 9 - HN MET 18 5.57 +/- 0.52 95.008% * 95.8505% (0.66 2.63 34.16) = 99.970% kept HB2 LYS+ 21 - HN MET 18 11.55 +/- 0.39 1.366% * 0.8032% (0.73 0.02 0.02) = 0.012% HG12 ILE 79 - HN MET 18 10.63 +/- 0.44 2.385% * 0.2789% (0.25 0.02 0.02) = 0.007% HB3 ARG+ 47 - HN MET 18 13.70 +/- 0.80 0.486% * 0.8996% (0.82 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN MET 18 15.18 +/- 0.47 0.270% * 0.9209% (0.84 0.02 0.02) = 0.003% QG LYS+ 33 - HN MET 18 15.53 +/- 0.47 0.224% * 0.9680% (0.88 0.02 0.02) = 0.002% QD LYS+ 32 - HN MET 18 15.19 +/- 0.54 0.260% * 0.2789% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.25 A, kept. Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN MET 18 17.16 +/- 0.91 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.66 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.33, residual support = 30.3: O HB3 ASP- 90 - HN ASP- 90 2.84 +/- 0.48 99.780% * 98.5177% (0.80 3.33 30.30) = 100.000% kept HB3 ASP- 83 - HN ASP- 90 9.04 +/- 0.81 0.213% * 0.1016% (0.14 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 90 16.84 +/- 0.60 0.003% * 0.6457% (0.87 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 90 24.28 +/- 2.40 0.001% * 0.6457% (0.87 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 18.01 +/- 1.31 0.003% * 0.0892% (0.12 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 3.8, residual support = 30.3: O HA ASP- 90 - HN ASP- 90 2.65 +/- 0.20 99.939% * 97.0508% (0.86 3.80 30.30) = 100.000% kept HA ASP- 93 - HN ASP- 90 11.09 +/- 0.44 0.020% * 0.4418% (0.74 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 90 12.37 +/- 0.88 0.011% * 0.3634% (0.61 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 90 13.28 +/- 1.06 0.007% * 0.4589% (0.77 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 90 12.65 +/- 0.64 0.009% * 0.2995% (0.50 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 90 16.65 +/- 0.63 0.002% * 0.5278% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 90 13.60 +/- 1.11 0.006% * 0.1178% (0.20 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 90 14.26 +/- 1.20 0.005% * 0.1471% (0.25 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 90 19.07 +/- 1.22 0.001% * 0.4883% (0.82 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 27.86 +/- 1.39 0.000% * 0.1047% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 3.44, residual support = 15.7: O HA GLU- 89 - HN ASP- 90 2.89 +/- 0.49 84.020% * 93.5782% (0.40 3.44 15.72) = 99.942% kept HA VAL 84 - HN ASP- 90 4.68 +/- 1.10 15.529% * 0.2702% (0.20 0.02 0.02) = 0.053% HA THR 85 - HN ASP- 90 7.70 +/- 1.12 0.231% * 1.2108% (0.89 0.02 0.02) = 0.004% HA LYS+ 92 - HN ASP- 90 8.42 +/- 0.49 0.215% * 0.3746% (0.27 0.02 0.11) = 0.001% HB THR 14 - HN ASP- 90 17.42 +/- 0.72 0.002% * 0.4555% (0.33 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 90 18.81 +/- 0.99 0.001% * 0.5441% (0.40 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 90 25.72 +/- 1.76 0.000% * 1.0527% (0.77 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 90 23.07 +/- 2.77 0.001% * 0.3374% (0.25 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 90 24.18 +/- 3.27 0.001% * 0.3746% (0.27 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 90 34.45 +/- 1.43 0.000% * 1.0136% (0.74 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 36.01 +/- 1.49 0.000% * 0.3746% (0.27 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 71.08 +/-13.00 0.000% * 0.4139% (0.30 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 0.02, residual support = 0.02: HA ASP- 63 - HN ASP- 90 17.51 +/- 1.14 78.822% * 22.6765% (0.14 0.02 0.02) = 52.187% kept HA ASP- 52 - HN ASP- 90 21.95 +/- 2.00 21.178% * 77.3235% (0.47 0.02 0.02) = 47.813% kept Distance limit 5.10 A violated in 20 structures by 11.72 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 4.42, residual support = 15.7: T HN GLU- 89 - HN ASP- 90 3.30 +/- 0.47 99.643% * 96.2854% (0.27 4.42 15.72) = 99.996% kept HN ASN 12 - HN ASP- 90 10.55 +/- 0.82 0.200% * 1.0780% (0.68 0.02 0.02) = 0.002% HN GLU- 60 - HN ASP- 90 12.75 +/- 1.72 0.156% * 1.3344% (0.84 0.02 0.02) = 0.002% HN LEU 68 - HN ASP- 90 23.95 +/- 1.36 0.001% * 1.3022% (0.82 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 508 (2.18, 8.25, 120.77 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 3.44, residual support = 15.7: QG GLU- 89 - HN ASP- 90 4.34 +/- 0.38 99.714% * 94.4948% (0.68 3.44 15.72) = 99.999% kept HB ILE 48 - HN ASP- 90 12.75 +/- 1.44 0.174% * 0.4938% (0.61 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASP- 90 16.21 +/- 1.32 0.043% * 0.6447% (0.80 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 90 20.80 +/- 2.69 0.013% * 0.7047% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 90 16.72 +/- 1.23 0.035% * 0.1423% (0.18 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 90 24.54 +/- 3.56 0.006% * 0.6800% (0.84 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 90 22.68 +/- 1.76 0.005% * 0.5494% (0.68 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 90 23.76 +/- 1.65 0.004% * 0.6236% (0.77 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 90 24.77 +/- 1.39 0.003% * 0.5494% (0.68 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 90 25.62 +/- 1.53 0.002% * 0.6236% (0.77 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 90 31.29 +/- 1.84 0.001% * 0.4938% (0.61 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 3.42, residual support = 18.7: QD PHE 91 - HN ASP- 90 5.36 +/- 0.41 100.000% * 98.5826% (0.33 3.42 18.66) = 100.000% kept HD1 TRP 117 - HN ASP- 90 69.08 +/-13.27 0.000% * 1.4174% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.10 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.447, support = 2.97, residual support = 31.2: O HB VAL 97 - HN VAL 97 2.82 +/- 0.46 66.423% * 62.7754% (0.46 3.25 38.08) = 79.539% kept QG MET 96 - HN VAL 97 3.46 +/- 0.93 33.278% * 32.2277% (0.40 1.91 4.31) = 20.458% kept QB LYS+ 99 - HN VAL 97 7.40 +/- 0.46 0.271% * 0.5515% (0.66 0.02 0.36) = 0.003% QG MET 102 - HN VAL 97 14.38 +/- 1.95 0.011% * 0.3143% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 97 14.51 +/- 1.16 0.005% * 0.5856% (0.70 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 97 16.17 +/- 1.68 0.003% * 0.5182% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 97 17.70 +/- 1.58 0.002% * 0.4784% (0.57 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 15.64 +/- 1.90 0.005% * 0.1661% (0.20 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 97 19.72 +/- 1.25 0.001% * 0.5515% (0.66 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 97 18.82 +/- 1.23 0.001% * 0.2242% (0.27 0.02 0.02) = 0.000% QB MET 18 - HN VAL 97 22.06 +/- 1.23 0.000% * 0.4784% (0.57 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 97 23.25 +/- 1.42 0.000% * 0.3865% (0.46 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 97 27.39 +/- 1.31 0.000% * 0.2242% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 49.54 +/- 5.99 0.000% * 0.5182% (0.62 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 511 (0.89, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.266, support = 3.57, residual support = 38.1: QG1 VAL 97 - HN VAL 97 3.07 +/- 0.28 99.966% * 94.2456% (0.27 3.57 38.08) = 100.000% kept QG1 VAL 73 - HN VAL 97 13.92 +/- 1.19 0.014% * 0.5282% (0.27 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 97 15.64 +/- 1.45 0.007% * 0.5282% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 97 18.49 +/- 1.37 0.002% * 1.4074% (0.71 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 97 16.66 +/- 1.47 0.005% * 0.5786% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 97 20.57 +/- 1.18 0.001% * 1.1779% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 97 16.74 +/- 1.05 0.004% * 0.3133% (0.16 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 97 41.79 +/- 4.63 0.000% * 1.2208% (0.62 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 5 chemical-shift based assignments, quality = 0.516, support = 0.02, residual support = 0.02: HA ASP- 44 - HN VAL 97 9.70 +/- 1.87 54.390% * 30.8508% (0.57 0.02 0.02) = 78.498% kept HA THR 62 - HN VAL 97 10.18 +/- 1.12 39.653% * 6.7474% (0.12 0.02 0.02) = 12.517% kept HA MET 102 - HN VAL 97 15.53 +/- 1.76 5.592% * 33.4203% (0.62 0.02 0.02) = 8.743% kept HA TYR 77 - HN VAL 97 24.52 +/- 1.27 0.222% * 13.1422% (0.24 0.02 0.02) = 0.137% HA ALA 13 - HN VAL 97 25.69 +/- 1.74 0.142% * 15.8393% (0.29 0.02 0.02) = 0.105% Distance limit 3.66 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 3.04, residual support = 16.4: T HN GLU- 98 - HN VAL 97 4.24 +/- 0.25 86.098% * 84.0791% (0.70 3.08 16.83) = 97.272% kept HN SER 95 - HN VAL 97 6.01 +/- 0.71 13.875% * 14.6293% (0.22 1.72 0.02) = 2.728% kept HN LEU 50 - HN VAL 97 19.05 +/- 1.09 0.012% * 0.3346% (0.43 0.02 0.02) = 0.000% HN ASP- 104 - HN VAL 97 20.05 +/- 1.38 0.009% * 0.0747% (0.10 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 24.51 +/- 1.86 0.003% * 0.2071% (0.27 0.02 0.02) = 0.000% HN ALA 13 - HN VAL 97 23.84 +/- 1.68 0.003% * 0.1534% (0.20 0.02 0.02) = 0.000% HN ARG+ 110 - HN VAL 97 37.29 +/- 3.90 0.000% * 0.5219% (0.67 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.45, residual support = 38.1: O HA VAL 97 - HN VAL 97 2.87 +/- 0.07 100.000% * 99.0257% (0.68 3.45 38.08) = 100.000% kept HA1 GLY 53 - HN VAL 97 28.56 +/- 1.32 0.000% * 0.5895% (0.70 0.02 0.02) = 0.000% HA VAL 114 - HN VAL 97 49.59 +/- 6.47 0.000% * 0.3848% (0.46 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 519 (4.36, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.399, support = 0.019, residual support = 0.019: HA ALA 65 - HN VAL 97 6.89 +/- 1.97 65.240% * 13.2067% (0.46 0.02 0.02) = 81.045% kept HA ASN 29 - HN VAL 97 8.57 +/- 1.45 25.740% * 5.6762% (0.20 0.02 0.02) = 13.743% kept HA ASP- 30 - HN VAL 97 11.15 +/- 1.69 4.369% * 5.6762% (0.20 0.02 0.02) = 2.333% HA LYS+ 66 - HN VAL 97 11.05 +/- 2.10 3.519% * 4.5451% (0.16 0.02 0.02) = 1.504% HB2 SER 67 - HN VAL 97 15.05 +/- 2.05 0.560% * 18.3090% (0.64 0.02 0.02) = 0.965% HA VAL 4 - HN VAL 97 21.84 +/- 1.82 0.072% * 19.7021% (0.68 0.02 0.02) = 0.133% HA ASP- 70 - HN VAL 97 17.46 +/- 1.85 0.268% * 4.5451% (0.16 0.02 0.02) = 0.114% HA LYS+ 58 - HN VAL 97 23.15 +/- 1.23 0.078% * 14.0234% (0.49 0.02 0.02) = 0.103% HA LYS+ 69 - HN VAL 97 19.37 +/- 1.79 0.143% * 3.5753% (0.12 0.02 0.02) = 0.048% HA ARG+ 110 - HN VAL 97 37.93 +/- 4.91 0.011% * 10.7409% (0.37 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 12 structures by 1.17 A, eliminated. Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 2.51, residual support = 4.17: HN MET 96 - HN VAL 97 3.48 +/- 0.55 95.316% * 53.1437% (0.62 2.53 4.31) = 96.519% kept HN LYS+ 99 - HN VAL 97 6.24 +/- 0.38 4.114% * 44.3718% (0.66 1.98 0.36) = 3.478% kept HN GLY 64 - HN VAL 97 9.36 +/- 1.42 0.444% * 0.2746% (0.40 0.02 0.02) = 0.002% HN LEU 31 - HN VAL 97 12.07 +/- 1.61 0.116% * 0.2552% (0.37 0.02 0.02) = 0.001% HN GLY 86 - HN VAL 97 19.57 +/- 2.24 0.006% * 0.2746% (0.40 0.02 0.02) = 0.000% HN GLY 87 - HN VAL 97 20.05 +/- 2.06 0.005% * 0.2942% (0.43 0.02 0.02) = 0.000% HN TYR 107 - HN VAL 97 29.32 +/- 2.45 0.000% * 0.3884% (0.57 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 97 32.03 +/- 2.59 0.000% * 0.4477% (0.66 0.02 0.02) = 0.000% HN SER 113 - HN VAL 97 44.95 +/- 5.83 0.000% * 0.3138% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 54.96 +/- 6.78 0.000% * 0.2361% (0.35 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.343, support = 0.0199, residual support = 0.0199: HA SER 95 - HN VAL 97 5.70 +/- 0.72 86.929% * 4.3765% (0.14 0.02 0.02) = 60.525% kept HB2 SER 27 - HN VAL 97 9.16 +/- 1.87 9.881% * 21.9189% (0.70 0.02 0.02) = 34.455% kept HB THR 62 - HN VAL 97 10.75 +/- 1.26 3.019% * 9.9147% (0.32 0.02 0.02) = 4.763% kept HA VAL 82 - HN VAL 97 19.90 +/- 1.60 0.063% * 13.4132% (0.43 0.02 0.02) = 0.135% HA LEU 35 - HN VAL 97 18.36 +/- 1.43 0.098% * 6.8256% (0.22 0.02 0.02) = 0.106% HA LYS+ 109 - HN VAL 97 35.81 +/- 3.42 0.002% * 20.9196% (0.67 0.02 0.02) = 0.007% HA ASP- 55 - HN VAL 97 28.31 +/- 1.18 0.007% * 4.9235% (0.16 0.02 0.02) = 0.005% HA THR 111 - HN VAL 97 41.53 +/- 4.97 0.001% * 17.7080% (0.57 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 8 structures by 0.28 A, eliminated. Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.02, residual support = 0.02: HA GLN 49 - HN LYS+ 109 45.50 +/- 6.97 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.21 A violated in 20 structures by 41.29 A, eliminated. Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 2.31, residual support = 6.87: QG LYS+ 109 - HN LYS+ 109 3.06 +/- 1.01 99.998% * 94.9727% (0.43 2.31 6.87) = 100.000% kept HB2 LYS+ 20 - HN LYS+ 109 42.25 +/- 9.15 0.001% * 0.5191% (0.27 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 109 44.92 +/- 8.47 0.000% * 0.9149% (0.48 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 109 39.71 +/- 6.18 0.000% * 0.7008% (0.37 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 109 38.99 +/- 6.28 0.000% * 0.5191% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 109 31.45 +/- 1.19 0.000% * 0.2550% (0.13 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 109 39.66 +/- 8.12 0.000% * 0.2041% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 109 44.24 +/- 7.35 0.000% * 0.8224% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 109 39.83 +/- 7.40 0.000% * 0.2363% (0.12 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 35.12 +/- 0.86 0.000% * 0.2041% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 109 49.16 +/- 7.25 0.000% * 0.6514% (0.34 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.29, support = 2.76, residual support = 6.87: O HA LYS+ 109 - HN LYS+ 109 2.93 +/- 0.00 99.849% * 95.4935% (0.29 2.76 6.87) = 99.999% kept HA THR 111 - HN LYS+ 109 8.71 +/- 0.34 0.151% * 0.9120% (0.38 0.02 0.02) = 0.001% HA LEU 35 - HN LYS+ 109 39.39 +/- 8.49 0.000% * 1.1164% (0.47 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 109 36.57 +/- 6.33 0.000% * 0.3885% (0.16 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 109 41.68 +/- 5.46 0.000% * 1.1364% (0.48 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 36.53 +/- 8.12 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% HA LEU 71 - HN LYS+ 109 43.30 +/- 6.84 0.000% * 0.5544% (0.23 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 39.44 +/- 4.49 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 1.6, residual support = 4.2: T HN ARG+ 110 - HN LYS+ 109 4.36 +/- 0.01 99.997% * 96.8865% (0.47 1.60 4.20) = 100.000% kept HN GLU- 98 - HN LYS+ 109 31.37 +/- 2.97 0.001% * 1.2187% (0.48 0.02 0.02) = 0.000% T HN VAL 4 - HN LYS+ 109 42.88 +/-10.79 0.001% * 0.3396% (0.13 0.02 0.02) = 0.000% HN ALA 13 - HN LYS+ 109 45.26 +/- 9.98 0.001% * 0.4584% (0.18 0.02 0.02) = 0.000% HN SER 95 - HN LYS+ 109 38.35 +/- 4.48 0.000% * 0.5022% (0.20 0.02 0.02) = 0.000% T HN LEU 50 - HN LYS+ 109 46.70 +/- 7.05 0.000% * 0.5945% (0.23 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.212, support = 3.73, residual support = 58.4: O HB3 PHE 91 - HN PHE 91 2.93 +/- 0.36 84.087% * 30.1259% (0.15 4.17 67.93) = 85.447% kept HD3 ARG+ 47 - HN PHE 91 4.66 +/- 1.11 12.455% * 24.0498% (0.59 0.85 3.79) = 10.104% kept HB2 ASP- 52 - HN ASP- 54 5.35 +/- 0.22 3.167% * 41.6375% (0.51 1.72 0.02) = 4.448% kept HE2 LYS+ 58 - HN ASP- 54 8.98 +/- 0.81 0.186% * 0.1904% (0.20 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN PHE 91 11.02 +/- 1.01 0.034% * 0.3277% (0.34 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 71 12.18 +/- 0.25 0.020% * 0.2026% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 71 11.39 +/- 1.24 0.036% * 0.0797% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN LEU 71 14.94 +/- 0.44 0.006% * 0.1322% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 54 19.80 +/- 0.78 0.001% * 0.5471% (0.57 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 71 17.95 +/- 0.83 0.002% * 0.2290% (0.24 0.02 0.02) = 0.000% HB2 ASP- 52 - HN PHE 91 21.02 +/- 1.14 0.001% * 0.5021% (0.53 0.02 0.02) = 0.000% HB2 TYR 100 - HN PHE 91 24.15 +/- 3.48 0.001% * 0.5343% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN PHE 91 19.55 +/- 1.04 0.001% * 0.1974% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 54 23.40 +/- 0.46 0.000% * 0.3160% (0.33 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 24.60 +/- 3.74 0.001% * 0.2156% (0.23 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 18.51 +/- 0.57 0.002% * 0.0582% (0.06 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 54 21.66 +/- 1.41 0.001% * 0.1392% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 54 38.31 +/- 2.78 0.000% * 0.5152% (0.54 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.51, 8.07, 120.60 ppm): 36 chemical-shift based assignments, quality = 0.39, support = 3.59, residual support = 23.1: O HA ASP- 90 - HN PHE 91 2.35 +/- 0.22 78.227% * 67.0814% (0.42 3.51 18.66) = 91.057% kept O HA PHE 91 - HN PHE 91 2.93 +/- 0.02 21.338% * 24.1481% (0.12 4.39 67.93) = 8.941% kept HA ASP- 93 - HN PHE 91 7.21 +/- 0.56 0.098% * 0.5558% (0.61 0.02 0.83) = 0.001% HA SER 45 - HN PHE 91 6.58 +/- 1.33 0.291% * 0.1237% (0.13 0.02 0.02) = 0.001% HA THR 62 - HN PHE 91 9.91 +/- 0.82 0.014% * 0.2924% (0.32 0.02 0.02) = 0.000% HB THR 11 - HN PHE 91 12.56 +/- 0.48 0.003% * 0.5364% (0.59 0.02 0.02) = 0.000% HA PRO 23 - HN LEU 71 10.34 +/- 0.10 0.011% * 0.1092% (0.12 0.02 0.02) = 0.000% HA THR 41 - HN PHE 91 13.62 +/- 0.98 0.002% * 0.3371% (0.37 0.02 0.02) = 0.000% HA THR 62 - HN LEU 71 11.31 +/- 0.17 0.006% * 0.1180% (0.13 0.02 2.69) = 0.000% HA MET 96 - HN PHE 91 15.14 +/- 1.37 0.001% * 0.5448% (0.59 0.02 0.02) = 0.000% HA ALA 13 - HN PHE 91 14.28 +/- 0.66 0.002% * 0.1386% (0.15 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 15.59 +/- 0.82 0.001% * 0.2198% (0.24 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 15.63 +/- 0.64 0.001% * 0.2243% (0.24 0.02 0.02) = 0.000% HA THR 14 - HN PHE 91 18.08 +/- 0.52 0.000% * 0.4821% (0.53 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 54 19.94 +/- 0.48 0.000% * 0.5172% (0.56 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 20.17 +/- 0.53 0.000% * 0.2609% (0.28 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 54 22.45 +/- 0.81 0.000% * 0.4649% (0.51 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 20.69 +/- 0.26 0.000% * 0.2820% (0.31 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 20.33 +/- 0.42 0.000% * 0.2164% (0.24 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 54 23.95 +/- 0.88 0.000% * 0.5359% (0.58 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 19.07 +/- 0.57 0.000% * 0.1336% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 17.00 +/- 0.17 0.001% * 0.0559% (0.06 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 24.59 +/- 1.75 0.000% * 0.3681% (0.40 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 22.40 +/- 1.12 0.000% * 0.1541% (0.17 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 25.58 +/- 0.69 0.000% * 0.2705% (0.30 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 54 28.85 +/- 0.82 0.000% * 0.5253% (0.57 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 23.09 +/- 0.47 0.000% * 0.1386% (0.15 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 19.57 +/- 1.48 0.000% * 0.0444% (0.05 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 19.80 +/- 0.34 0.000% * 0.0499% (0.05 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 22.95 +/- 1.83 0.000% * 0.1061% (0.12 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 23.38 +/- 0.58 0.000% * 0.1336% (0.15 0.02 0.02) = 0.000% HA THR 41 - HN LEU 71 24.61 +/- 0.34 0.000% * 0.1360% (0.15 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 54 28.54 +/- 0.53 0.000% * 0.3251% (0.35 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 26.48 +/- 0.29 0.000% * 0.1945% (0.21 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 26.19 +/- 0.24 0.000% * 0.1193% (0.13 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 25.97 +/- 0.29 0.000% * 0.0559% (0.06 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) kept HN LEU 71 - HN LEU 71 (0.03) kept Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.413, support = 4.16, residual support = 35.8: O HB3 ASP- 54 - HN ASP- 54 3.37 +/- 0.14 80.872% * 56.9053% (0.42 4.22 38.56) = 86.320% kept HB3 ASP- 90 - HN PHE 91 4.37 +/- 0.19 17.813% * 40.9401% (0.34 3.76 18.66) = 13.679% kept HB3 ASP- 63 - HN LEU 71 6.80 +/- 0.28 1.248% * 0.0583% (0.09 0.02 8.94) = 0.001% HB3 ASP- 30 - HN LEU 71 12.02 +/- 0.45 0.041% * 0.0479% (0.08 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 91 14.89 +/- 0.89 0.012% * 0.1444% (0.23 0.02 0.02) = 0.000% QB ASP- 15 - HN PHE 91 18.55 +/- 0.59 0.003% * 0.3552% (0.56 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 19.09 +/- 1.28 0.003% * 0.3426% (0.54 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 54 19.47 +/- 0.32 0.002% * 0.1393% (0.22 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 19.57 +/- 0.86 0.002% * 0.1188% (0.19 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.81 +/- 0.31 0.002% * 0.1128% (0.18 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 91 24.67 +/- 1.76 0.001% * 0.2794% (0.44 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.45 +/- 2.58 0.001% * 0.2101% (0.33 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 24.22 +/- 0.43 0.001% * 0.1145% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.31 +/- 0.64 0.000% * 0.1434% (0.23 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 24.03 +/- 1.50 0.001% * 0.0879% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 4.98, residual support = 67.9: QD PHE 91 - HN PHE 91 2.95 +/- 0.98 99.978% * 97.4786% (0.32 4.98 67.93) = 100.000% kept QD PHE 91 - HN LEU 71 15.51 +/- 1.31 0.018% * 0.1581% (0.13 0.02 0.02) = 0.000% QD PHE 91 - HN ASP- 54 19.16 +/- 0.89 0.004% * 0.3777% (0.31 0.02 0.02) = 0.000% HD1 TRP 117 - HN LEU 71 66.13 +/-12.27 0.000% * 0.2978% (0.24 0.02 0.02) = 0.000% HD1 TRP 117 - HN PHE 91 67.44 +/-11.80 0.000% * 0.7378% (0.60 0.02 0.02) = 0.000% HD1 TRP 117 - HN ASP- 54 75.89 +/-14.18 0.000% * 0.7115% (0.58 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 67.76 +/-13.45 0.000% * 0.0407% (0.03 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 69.24 +/-12.34 0.000% * 0.1007% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 77.49 +/-14.69 0.000% * 0.0972% (0.08 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.243, support = 8.85, residual support = 53.0: T HN ASP- 70 - HN LEU 71 2.37 +/- 0.03 49.314% * 37.1934% (0.24 10.00 74.30) = 58.631% kept T HN ASP- 55 - HN ASP- 54 2.40 +/- 0.07 45.722% * 25.5252% (0.22 7.50 23.32) = 37.306% kept HN ASP- 90 - HN PHE 91 4.15 +/- 0.54 3.510% * 36.1828% (0.51 4.61 18.66) = 4.059% kept HN ASP- 52 - HN ASP- 54 4.28 +/- 0.20 1.453% * 0.0813% (0.26 0.02 0.02) = 0.004% T HN ASP- 70 - HN ASP- 54 18.89 +/- 0.38 0.000% * 0.1778% (0.57 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 14.36 +/- 0.25 0.001% * 0.0340% (0.11 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 19.67 +/- 1.19 0.000% * 0.0843% (0.27 0.02 0.02) = 0.000% T HN ASP- 70 - HN PHE 91 22.50 +/- 0.87 0.000% * 0.1843% (0.59 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.71 +/- 2.17 0.000% * 0.1515% (0.49 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 17.47 +/- 0.26 0.000% * 0.0285% (0.09 0.02 0.02) = 0.000% T HN ASP- 55 - HN PHE 91 22.36 +/- 1.27 0.000% * 0.0706% (0.23 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 23.13 +/- 1.53 0.000% * 0.0634% (0.20 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 28.89 +/- 4.36 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.49 +/- 5.22 0.000% * 0.0211% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 49.04 +/- 9.39 0.000% * 0.0419% (0.13 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 42.06 +/- 4.01 0.000% * 0.0504% (0.16 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 47.70 +/- 9.56 0.000% * 0.0169% (0.05 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 59.17 +/-10.42 0.000% * 0.0404% (0.13 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.482, support = 0.02, residual support = 0.0868: HA GLN 49 - HN PHE 91 11.28 +/- 1.03 48.607% * 42.2323% (0.54 0.02 0.13) = 61.850% kept HA GLN 49 - HN ASP- 54 13.45 +/- 0.16 16.481% * 40.7249% (0.52 0.02 0.02) = 20.223% kept HA GLN 49 - HN LEU 71 11.87 +/- 0.21 34.911% * 17.0428% (0.22 0.02 0.02) = 17.927% kept Distance limit 5.28 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 27 chemical-shift based assignments, quality = 0.216, support = 7.82, residual support = 222.3: QD1 LEU 71 - HN LEU 71 3.31 +/- 0.05 61.094% * 43.0892% (0.20 7.89 222.26) = 56.942% kept O HB3 LEU 71 - HN LEU 71 3.58 +/- 0.01 38.026% * 52.3433% (0.24 7.74 222.26) = 43.054% kept QB ARG+ 78 - HN ASP- 54 7.28 +/- 0.39 0.569% * 0.2829% (0.51 0.02 0.02) = 0.003% HB2 LEU 61 - HN LEU 71 8.51 +/- 0.32 0.216% * 0.0211% (0.04 0.02 0.27) = 0.000% QD1 LEU 71 - HN PHE 91 14.69 +/- 0.67 0.008% * 0.2708% (0.49 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 71 13.43 +/- 0.14 0.014% * 0.1184% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 15.35 +/- 0.24 0.006% * 0.2611% (0.47 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 16.03 +/- 0.31 0.005% * 0.3232% (0.58 0.02 0.02) = 0.000% HB2 LEU 61 - HN PHE 91 12.06 +/- 0.91 0.029% * 0.0522% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 91 17.01 +/- 0.92 0.003% * 0.3352% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HN PHE 91 16.86 +/- 0.89 0.004% * 0.2933% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 16.10 +/- 0.76 0.005% * 0.1362% (0.24 0.02 0.02) = 0.000% HB2 LEU 37 - HN PHE 91 19.08 +/- 0.85 0.002% * 0.3264% (0.59 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 91 19.30 +/- 1.07 0.002% * 0.3374% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 15.94 +/- 1.22 0.006% * 0.0753% (0.13 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.91 +/- 0.33 0.003% * 0.0503% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 24.84 +/- 0.52 0.000% * 0.3254% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 17.02 +/- 0.99 0.004% * 0.0304% (0.05 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 18.99 +/- 0.88 0.002% * 0.0592% (0.11 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 21.58 +/- 0.62 0.001% * 0.1317% (0.24 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 27.22 +/- 0.69 0.000% * 0.3147% (0.56 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 20.59 +/- 0.69 0.001% * 0.0239% (0.04 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 91 40.09 +/- 7.07 0.000% * 0.2825% (0.51 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 25.74 +/- 1.23 0.000% * 0.0571% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 27.54 +/- 0.73 0.000% * 0.0726% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 38.84 +/- 6.73 0.000% * 0.1140% (0.20 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 49.39 +/- 7.53 0.000% * 0.2724% (0.49 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.236, support = 7.52, residual support = 222.3: O HB2 LEU 71 - HN LEU 71 2.40 +/- 0.03 98.792% * 94.9232% (0.24 7.52 222.26) = 99.998% kept HB3 GLN 56 - HN ASP- 54 5.12 +/- 0.28 1.149% * 0.1737% (0.16 0.02 5.88) = 0.002% HB2 MET 46 - HN PHE 91 9.29 +/- 0.92 0.035% * 0.4192% (0.39 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 10.67 +/- 0.12 0.013% * 0.0892% (0.08 0.02 0.02) = 0.000% HB3 GLU- 36 - HN PHE 91 13.97 +/- 1.18 0.003% * 0.2210% (0.21 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 16.22 +/- 0.29 0.001% * 0.6030% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN PHE 91 18.48 +/- 0.88 0.001% * 0.6253% (0.59 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 18.08 +/- 1.40 0.001% * 0.4537% (0.42 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 17.08 +/- 0.96 0.001% * 0.1691% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 17.39 +/- 0.87 0.001% * 0.1135% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 15.39 +/- 0.34 0.001% * 0.0458% (0.04 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 22.38 +/- 1.00 0.000% * 0.4042% (0.38 0.02 0.02) = 0.000% HB3 GLN 56 - HN PHE 91 20.02 +/- 1.75 0.000% * 0.1801% (0.17 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.36 +/- 0.55 0.000% * 0.1899% (0.18 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 17.36 +/- 0.23 0.001% * 0.0727% (0.07 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.76 +/- 0.52 0.000% * 0.0892% (0.08 0.02 0.02) = 0.000% HB3 GLU- 19 - HN PHE 91 24.94 +/- 0.70 0.000% * 0.4705% (0.44 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 22.69 +/- 0.44 0.000% * 0.2131% (0.20 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 24.12 +/- 0.74 0.000% * 0.2210% (0.21 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.63 +/- 0.51 0.000% * 0.2131% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 25.53 +/- 0.33 0.000% * 0.1094% (0.10 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.206, support = 4.19, residual support = 43.2: HN LEU 68 - HN LEU 71 4.45 +/- 0.07 89.786% * 68.8781% (0.20 4.30 44.88) = 96.318% kept HN GLU- 89 - HN PHE 91 6.68 +/- 0.60 9.201% * 25.6211% (0.25 1.31 0.20) = 3.672% kept HN GLU- 60 - HN PHE 91 11.22 +/- 1.10 0.437% * 0.8243% (0.53 0.02 5.36) = 0.006% HN ASN 12 - HN PHE 91 11.54 +/- 0.49 0.301% * 0.6147% (0.39 0.02 0.02) = 0.003% HN GLU- 60 - HN LEU 71 12.82 +/- 0.34 0.159% * 0.3326% (0.21 0.02 0.02) = 0.001% HN GLU- 60 - HN ASP- 54 14.91 +/- 0.28 0.064% * 0.7949% (0.51 0.02 0.02) = 0.001% HN LEU 68 - HN ASP- 54 19.33 +/- 0.35 0.013% * 0.7654% (0.49 0.02 0.02) = 0.000% HN ASN 12 - HN ASP- 54 19.14 +/- 0.62 0.015% * 0.5928% (0.38 0.02 0.02) = 0.000% HN LEU 68 - HN PHE 91 21.19 +/- 0.76 0.008% * 0.7937% (0.51 0.02 0.02) = 0.000% HN GLU- 89 - HN ASP- 54 23.07 +/- 1.58 0.005% * 0.3767% (0.24 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 71 21.33 +/- 0.36 0.007% * 0.2481% (0.16 0.02 0.02) = 0.000% HN GLU- 89 - HN LEU 71 24.43 +/- 0.76 0.003% * 0.1577% (0.10 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.767, support = 0.967, residual support = 0.957: HA LYS+ 69 - HN VAL 73 4.36 +/- 0.09 95.809% * 89.0654% (0.77 0.97 0.96) = 99.902% kept HA ASP- 75 - HN VAL 73 7.89 +/- 0.53 2.981% * 2.1835% (0.91 0.02 0.02) = 0.076% HA LYS+ 66 - HN VAL 73 9.98 +/- 0.10 0.668% * 1.6836% (0.70 0.02 0.02) = 0.013% HA ASN 29 - HN VAL 73 12.63 +/- 0.48 0.166% * 1.5132% (0.63 0.02 0.02) = 0.003% HA SER 95 - HN VAL 73 14.31 +/- 0.72 0.082% * 1.9757% (0.82 0.02 0.02) = 0.002% HA ASP- 55 - HN VAL 73 14.21 +/- 0.23 0.081% * 1.9109% (0.80 0.02 0.02) = 0.002% HA ALA 65 - HN VAL 73 12.29 +/- 0.13 0.192% * 0.6799% (0.28 0.02 0.02) = 0.002% HA VAL 82 - HN VAL 73 17.90 +/- 0.29 0.020% * 0.9877% (0.41 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.736, support = 3.62, residual support = 72.3: O HB VAL 73 - HN VAL 73 2.33 +/- 0.18 99.552% * 96.7245% (0.74 3.62 72.35) = 99.998% kept QD LYS+ 66 - HN VAL 73 6.10 +/- 0.48 0.374% * 0.3513% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 73 8.35 +/- 0.26 0.056% * 0.1868% (0.26 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 73 11.39 +/- 0.35 0.009% * 0.3250% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN VAL 73 13.72 +/- 0.46 0.003% * 0.3513% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN VAL 73 14.99 +/- 0.73 0.002% * 0.4049% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN VAL 73 18.10 +/- 0.87 0.001% * 0.5102% (0.70 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN VAL 73 16.02 +/- 0.73 0.001% * 0.2277% (0.31 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 73 14.45 +/- 0.28 0.002% * 0.1030% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - HN VAL 73 17.79 +/- 1.79 0.001% * 0.1486% (0.20 0.02 0.02) = 0.000% HB3 LEU 37 - HN VAL 73 21.59 +/- 0.39 0.000% * 0.5346% (0.74 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 69.07 +/-11.97 0.000% * 0.1321% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 3.89, residual support = 72.3: QG1 VAL 73 - HN VAL 73 2.30 +/- 0.25 99.596% * 97.0478% (0.63 3.89 72.35) = 99.999% kept QD1 LEU 7 - HN VAL 73 6.06 +/- 0.46 0.396% * 0.1273% (0.16 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 73 13.85 +/- 0.38 0.003% * 0.6220% (0.79 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 73 14.98 +/- 0.40 0.002% * 0.6306% (0.80 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 73 14.89 +/- 0.73 0.002% * 0.4994% (0.63 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 73 16.63 +/- 1.59 0.001% * 0.4994% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HN VAL 73 16.93 +/- 0.57 0.001% * 0.1619% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 73 48.70 +/- 8.35 0.000% * 0.4116% (0.52 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.227, support = 4.24, residual support = 71.5: QG2 VAL 73 - HN VAL 73 3.66 +/- 0.03 63.106% * 86.0283% (0.23 4.29 72.35) = 98.808% kept QD1 ILE 79 - HN VAL 73 5.58 +/- 0.21 5.178% * 9.1012% (0.26 0.41 0.14) = 0.858% QD1 LEU 61 - HN VAL 73 4.27 +/- 0.62 30.361% * 0.5486% (0.31 0.02 0.02) = 0.303% QG2 ILE 48 - HN VAL 73 7.18 +/- 0.20 1.134% * 1.3434% (0.77 0.02 0.02) = 0.028% QD2 LEU 35 - HN VAL 73 11.44 +/- 0.48 0.069% * 1.4424% (0.82 0.02 0.02) = 0.002% QG2 VAL 4 - HN VAL 73 11.11 +/- 0.24 0.082% * 0.4472% (0.26 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 73 12.16 +/- 0.43 0.048% * 0.4472% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 73 13.85 +/- 0.38 0.022% * 0.6417% (0.37 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.85, residual support = 18.7: O HA2 GLY 72 - HN VAL 73 3.36 +/- 0.08 100.000% *100.0000% (0.80 3.85 18.74) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 5.07, residual support = 26.7: HB3 LEU 68 - HN VAL 73 4.16 +/- 0.48 99.352% * 97.8534% (0.90 5.07 26.67) = 99.998% kept HG3 ARG+ 78 - HN VAL 73 12.30 +/- 0.42 0.193% * 0.3863% (0.90 0.02 0.02) = 0.001% QG2 THR 2 - HN VAL 73 12.93 +/- 0.73 0.127% * 0.3933% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN VAL 73 13.16 +/- 0.29 0.121% * 0.3728% (0.87 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 73 13.85 +/- 0.38 0.089% * 0.3425% (0.80 0.02 0.02) = 0.000% QG2 THR 14 - HN VAL 73 17.67 +/- 1.17 0.022% * 0.3941% (0.92 0.02 0.02) = 0.000% QG2 THR 11 - HN VAL 73 14.79 +/- 0.27 0.059% * 0.1096% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN VAL 73 15.99 +/- 0.30 0.037% * 0.1479% (0.35 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 3.95, residual support = 72.3: O HA VAL 73 - HN VAL 73 2.77 +/- 0.05 100.000% * 99.8434% (0.92 3.95 72.35) = 100.000% kept HB2 PHE 16 - HN VAL 73 23.03 +/- 0.53 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.05, residual support = 35.0: QE TYR 5 - HN VAL 73 4.18 +/- 0.18 100.000% *100.0000% (0.70 4.05 34.96) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.85, residual support = 18.7: O HA1 GLY 72 - HN VAL 73 3.35 +/- 0.09 99.991% * 98.8167% (0.91 3.85 18.74) = 100.000% kept HA LYS+ 34 - HN VAL 73 16.29 +/- 0.32 0.008% * 0.2322% (0.41 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 20.72 +/- 0.72 0.002% * 0.0907% (0.16 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 73 60.98 +/-11.14 0.000% * 0.4645% (0.82 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 71.98 +/-12.62 0.000% * 0.3958% (0.70 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 2.49, residual support = 5.17: HB2 LEU 71 - HN VAL 73 2.67 +/- 0.06 99.907% * 97.9604% (0.92 2.49 5.17) = 100.000% kept HB2 LYS+ 66 - HN VAL 73 9.18 +/- 0.33 0.062% * 0.1216% (0.14 0.02 0.02) = 0.000% HG3 PRO 23 - HN VAL 73 11.26 +/- 0.22 0.018% * 0.1755% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 73 14.28 +/- 0.29 0.004% * 0.3241% (0.38 0.02 0.02) = 0.000% HB2 MET 46 - HN VAL 73 16.11 +/- 0.98 0.002% * 0.3837% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 73 14.22 +/- 1.04 0.005% * 0.1755% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - HN VAL 73 17.78 +/- 0.71 0.001% * 0.6837% (0.80 0.02 0.02) = 0.000% HB3 GLU- 36 - HN VAL 73 18.18 +/- 0.53 0.001% * 0.1755% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.75, support = 1.95, residual support = 5.17: HB3 LEU 71 - HN VAL 73 3.51 +/- 0.10 74.048% * 35.0453% (0.67 1.73 5.17) = 62.664% kept QD1 LEU 71 - HN VAL 73 4.22 +/- 0.05 24.781% * 62.3793% (0.89 2.31 5.17) = 37.328% kept HB2 LEU 61 - HN VAL 73 7.83 +/- 0.30 0.616% * 0.3388% (0.56 0.02 0.02) = 0.005% HB3 LYS+ 66 - HN VAL 73 8.87 +/- 0.21 0.288% * 0.2096% (0.35 0.02 0.02) = 0.001% QB ARG+ 78 - HN VAL 73 10.37 +/- 0.11 0.112% * 0.5156% (0.85 0.02 0.02) = 0.001% QB GLU- 3 - HN VAL 73 10.10 +/- 0.25 0.133% * 0.0978% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 73 15.79 +/- 0.58 0.009% * 0.3837% (0.63 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN VAL 73 15.43 +/- 0.49 0.011% * 0.2296% (0.38 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 73 20.71 +/- 0.58 0.002% * 0.2719% (0.45 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 73 40.25 +/- 6.76 0.000% * 0.5284% (0.87 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.739, support = 4.24, residual support = 26.7: HB2 LEU 68 - HN VAL 73 4.64 +/- 0.74 67.042% * 41.6610% (0.70 3.94 26.67) = 61.354% kept HG LEU 68 - HN VAL 73 5.66 +/- 0.84 31.095% * 56.5633% (0.80 4.72 26.67) = 38.637% kept HG2 GLU- 3 - HN VAL 73 10.55 +/- 1.07 0.691% * 0.2552% (0.85 0.02 0.02) = 0.004% HB2 MET 26 - HN VAL 73 10.03 +/- 0.73 0.697% * 0.2398% (0.80 0.02 0.02) = 0.004% HG2 PRO 23 - HN VAL 73 12.55 +/- 0.22 0.177% * 0.1239% (0.41 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 73 12.41 +/- 0.33 0.191% * 0.0689% (0.23 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 73 17.91 +/- 0.76 0.022% * 0.2398% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 73 17.49 +/- 0.61 0.024% * 0.2113% (0.70 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 73 18.96 +/- 3.09 0.027% * 0.1565% (0.52 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 73 20.47 +/- 0.64 0.010% * 0.2398% (0.80 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 73 18.25 +/- 0.41 0.019% * 0.0616% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 73 23.34 +/- 3.73 0.006% * 0.1788% (0.59 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.824, support = 3.66, residual support = 26.7: HA LEU 68 - HN VAL 73 3.49 +/- 0.10 98.785% * 96.0149% (0.82 3.66 26.67) = 99.993% kept HB3 SER 67 - HN VAL 73 7.47 +/- 0.60 1.118% * 0.5650% (0.89 0.02 0.02) = 0.007% QB SER 95 - HN VAL 73 11.61 +/- 0.38 0.075% * 0.5538% (0.87 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 73 16.22 +/- 0.32 0.010% * 0.2197% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN VAL 73 20.17 +/- 0.46 0.003% * 0.5739% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 73 21.40 +/- 0.26 0.002% * 0.5251% (0.82 0.02 0.02) = 0.000% HB THR 41 - HN VAL 73 22.38 +/- 0.47 0.001% * 0.5538% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 73 20.19 +/- 0.37 0.003% * 0.1807% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HN VAL 73 21.90 +/- 0.84 0.002% * 0.1303% (0.20 0.02 0.02) = 0.000% QB SER 103 - HN VAL 73 28.16 +/- 4.32 0.001% * 0.1025% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 73 43.39 +/- 7.47 0.000% * 0.5803% (0.91 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.85, residual support = 73.4: O HA SER 45 - HN MET 46 2.88 +/- 0.08 99.201% * 98.0059% (0.97 5.85 73.37) = 99.998% kept HA PHE 91 - HN MET 46 9.25 +/- 1.13 0.147% * 0.3286% (0.95 0.02 0.02) = 0.000% HA THR 41 - HN MET 46 8.64 +/- 0.32 0.143% * 0.3116% (0.90 0.02 16.99) = 0.000% HA ASP- 93 - HN MET 46 7.77 +/- 0.85 0.373% * 0.1185% (0.34 0.02 0.02) = 0.000% HB THR 11 - HN MET 46 9.57 +/- 0.45 0.082% * 0.1691% (0.49 0.02 0.02) = 0.000% HA MET 96 - HN MET 46 11.93 +/- 2.07 0.040% * 0.0866% (0.25 0.02 0.02) = 0.000% HB THR 10 - HN MET 46 13.99 +/- 0.24 0.008% * 0.1072% (0.31 0.02 0.02) = 0.000% HA LYS+ 20 - HN MET 46 17.63 +/- 0.25 0.002% * 0.3405% (0.98 0.02 0.02) = 0.000% HA TYR 100 - HN MET 46 18.48 +/- 3.51 0.003% * 0.1967% (0.57 0.02 0.02) = 0.000% HA PRO 23 - HN MET 46 20.29 +/- 0.27 0.001% * 0.3353% (0.97 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 7.26, residual support = 119.9: O HB2 MET 46 - HN MET 46 2.95 +/- 0.36 98.572% * 97.9639% (0.57 7.26 119.87) = 99.994% kept HB3 GLU- 36 - HN MET 46 6.56 +/- 0.74 1.332% * 0.4135% (0.87 0.02 0.02) = 0.006% HB2 LYS+ 33 - HN MET 46 10.02 +/- 0.41 0.084% * 0.4725% (0.99 0.02 0.02) = 0.000% HG3 PRO 23 - HN MET 46 18.20 +/- 0.28 0.002% * 0.4135% (0.87 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 46 15.84 +/- 0.51 0.005% * 0.1626% (0.34 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 46 21.19 +/- 0.65 0.001% * 0.3817% (0.80 0.02 0.02) = 0.000% QG MET 102 - HN MET 46 20.81 +/- 3.60 0.002% * 0.0735% (0.15 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 20.45 +/- 0.34 0.001% * 0.1189% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.33, residual support = 119.9: O HA MET 46 - HN MET 46 2.92 +/- 0.01 99.953% * 99.8661% (0.57 7.33 119.87) = 100.000% kept HA THR 11 - HN MET 46 10.52 +/- 0.41 0.047% * 0.1339% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.81, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.26, residual support = 119.9: O HB3 MET 46 - HN MET 46 2.60 +/- 0.32 99.493% * 99.2407% (0.98 7.26 119.87) = 99.999% kept HB2 LEU 35 - HN MET 46 7.78 +/- 0.42 0.164% * 0.2419% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN MET 46 7.12 +/- 0.37 0.282% * 0.1250% (0.45 0.02 5.26) = 0.000% HG LEU 35 - HN MET 46 9.35 +/- 0.50 0.059% * 0.2419% (0.87 0.02 0.02) = 0.000% HB2 LEU 50 - HN MET 46 15.69 +/- 0.22 0.002% * 0.0951% (0.34 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 22.29 +/- 0.37 0.000% * 0.0552% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 10.0, residual support = 73.4: T HN SER 45 - HN MET 46 2.59 +/- 0.24 99.746% * 99.6688% (0.95 10.00 73.37) = 100.000% kept HN GLU- 36 - HN MET 46 7.48 +/- 0.29 0.210% * 0.2034% (0.97 0.02 0.02) = 0.000% HN LEU 37 - HN MET 46 9.68 +/- 0.28 0.044% * 0.1278% (0.61 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.34, residual support = 73.3: HB3 SER 45 - HN MET 46 4.45 +/- 0.11 90.401% * 98.0131% (0.98 6.34 73.37) = 99.977% kept HA LYS+ 33 - HN MET 46 7.39 +/- 0.37 4.623% * 0.2411% (0.76 0.02 0.02) = 0.013% HB THR 41 - HN MET 46 8.04 +/- 0.26 2.655% * 0.1914% (0.61 0.02 16.99) = 0.006% QB SER 95 - HN MET 46 9.26 +/- 0.79 1.314% * 0.1914% (0.61 0.02 0.02) = 0.003% HA VAL 39 - HN MET 46 10.18 +/- 0.37 0.647% * 0.2167% (0.69 0.02 0.02) = 0.002% HA VAL 38 - HN MET 46 12.76 +/- 0.20 0.165% * 0.2167% (0.69 0.02 0.02) = 0.000% HA LEU 68 - HN MET 46 15.88 +/- 0.29 0.045% * 0.3093% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HN MET 46 13.30 +/- 0.75 0.137% * 0.0553% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 46 19.32 +/- 0.38 0.014% * 0.2913% (0.92 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 46 38.04 +/- 7.27 0.001% * 0.2737% (0.87 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.01 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.65, residual support = 119.9: HG2 MET 46 - HN MET 46 4.51 +/- 0.14 95.278% * 98.9589% (0.84 6.65 119.87) = 99.992% kept HG3 GLU- 36 - HN MET 46 7.88 +/- 0.39 3.481% * 0.1099% (0.31 0.02 0.02) = 0.004% HG2 GLN 49 - HN MET 46 10.22 +/- 0.57 0.748% * 0.3288% (0.92 0.02 0.02) = 0.003% QG GLU- 94 - HN MET 46 11.26 +/- 1.09 0.477% * 0.3437% (0.97 0.02 0.02) = 0.002% HG2 PRO 23 - HN MET 46 19.23 +/- 0.28 0.016% * 0.2586% (0.73 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.15 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.63, residual support = 29.2: HA VAL 43 - HN MET 46 3.40 +/- 0.32 99.986% * 99.7598% (0.61 5.63 29.22) = 100.000% kept HA2 GLY 59 - HN MET 46 15.32 +/- 0.45 0.014% * 0.2402% (0.41 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 565 (0.85, 7.25, 120.33 ppm): 12 chemical-shift based assignments, quality = 0.869, support = 8.67, residual support = 54.7: QG2 VAL 84 - HN MET 46 3.14 +/- 0.23 69.789% * 60.7686% (0.84 9.60 54.74) = 79.490% kept QG1 VAL 84 - HN MET 46 3.73 +/- 0.35 28.728% * 38.0840% (1.00 5.04 54.74) = 20.506% kept QG2 VAL 39 - HN MET 46 6.45 +/- 0.43 1.067% * 0.1485% (0.98 0.02 0.02) = 0.003% QG2 ILE 79 - HN MET 46 8.89 +/- 0.25 0.142% * 0.1213% (0.80 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 46 9.34 +/- 0.76 0.112% * 0.1213% (0.80 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 46 10.26 +/- 0.31 0.060% * 0.1502% (0.99 0.02 0.02) = 0.000% QD1 ILE 9 - HN MET 46 11.12 +/- 0.47 0.038% * 0.1512% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 46 11.87 +/- 0.34 0.026% * 0.1094% (0.72 0.02 0.02) = 0.000% QD1 LEU 68 - HN MET 46 13.26 +/- 0.30 0.013% * 0.1314% (0.87 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 46 14.27 +/- 0.26 0.008% * 0.0738% (0.49 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 46 13.41 +/- 0.62 0.012% * 0.0421% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HN MET 46 15.72 +/- 0.36 0.005% * 0.0980% (0.65 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 566 (0.98, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.84, support = 4.89, residual support = 25.0: QG2 VAL 43 - HN MET 46 4.39 +/- 0.44 46.897% * 45.6748% (0.80 5.56 29.22) = 58.807% kept QG2 THR 41 - HN MET 46 4.70 +/- 0.19 28.675% * 43.3138% (1.00 4.23 16.99) = 34.099% kept QG1 VAL 43 - HN MET 46 4.94 +/- 0.48 24.125% * 10.7095% (0.41 2.54 29.22) = 7.093% kept QG2 THR 10 - HN MET 46 11.87 +/- 0.34 0.109% * 0.2025% (0.99 0.02 0.02) = 0.001% QG1 VAL 38 - HN MET 46 10.82 +/- 0.37 0.191% * 0.0633% (0.31 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 46 28.52 +/- 6.03 0.002% * 0.0359% (0.18 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.81, residual support = 72.9: T HN ARG+ 47 - HN MET 46 4.51 +/- 0.03 100.000% *100.0000% (0.95 6.81 72.95) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.85, residual support = 73.4: HB2 SER 45 - HN MET 46 4.32 +/- 0.06 99.645% * 98.2846% (0.61 5.85 73.37) = 100.000% kept HA LYS+ 34 - HN MET 46 11.15 +/- 0.29 0.341% * 0.0855% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 46 19.93 +/- 0.33 0.010% * 0.4971% (0.90 0.02 0.02) = 0.000% HA THR 106 - HN MET 46 32.94 +/- 6.29 0.001% * 0.4808% (0.87 0.02 0.02) = 0.000% HB THR 106 - HN MET 46 32.78 +/- 7.05 0.002% * 0.1711% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 46 71.02 +/-11.36 0.000% * 0.4808% (0.87 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 569 (4.83, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.578, support = 0.02, residual support = 0.02: HA GLN 49 - HN MET 46 11.21 +/- 0.18 47.911% * 16.7553% (0.34 0.02 0.02) = 36.900% kept HA ASN 12 - HN MET 46 13.37 +/- 0.64 17.158% * 46.4657% (0.95 0.02 0.02) = 36.648% kept HA THR 10 - HN MET 46 13.93 +/- 0.31 12.978% * 25.8432% (0.53 0.02 0.02) = 15.417% kept HA ILE 79 - HN MET 46 12.77 +/- 0.30 21.953% * 10.9359% (0.22 0.02 0.02) = 11.035% kept Distance limit 5.50 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 7.97, residual support = 29.5: T HN ASP- 44 - HN MET 46 4.46 +/- 0.16 98.710% * 99.5989% (0.90 7.97 29.54) = 99.998% kept HN LYS+ 92 - HN MET 46 9.55 +/- 0.85 1.280% * 0.1578% (0.57 0.02 0.02) = 0.002% HN ALA 24 - HN MET 46 21.01 +/- 0.28 0.009% * 0.0695% (0.25 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 46 38.91 +/- 7.50 0.001% * 0.1250% (0.45 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 52.76 +/- 9.21 0.000% * 0.0488% (0.18 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.912, support = 7.52, residual support = 222.3: O HB2 LEU 71 - HN LEU 71 2.40 +/- 0.03 98.718% * 98.4883% (0.91 7.52 222.26) = 99.999% kept HB3 GLN 56 - HN ASP- 54 5.12 +/- 0.28 1.148% * 0.0660% (0.23 0.02 5.88) = 0.001% HB3 GLU- 19 - HN GLU- 8 8.04 +/- 0.88 0.096% * 0.0475% (0.17 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 10.67 +/- 0.12 0.013% * 0.0734% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 12.25 +/- 0.19 0.006% * 0.0588% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 16.22 +/- 0.29 0.001% * 0.1918% (0.67 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 13.24 +/- 1.03 0.004% * 0.0463% (0.16 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 17.08 +/- 0.96 0.001% * 0.1496% (0.52 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 18.08 +/- 1.40 0.001% * 0.1550% (0.54 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 13.01 +/- 0.28 0.004% * 0.0202% (0.07 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 14.41 +/- 0.83 0.002% * 0.0336% (0.12 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 17.36 +/- 0.23 0.001% * 0.0901% (0.31 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.36 +/- 0.55 0.000% * 0.2115% (0.74 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 14.14 +/- 0.21 0.002% * 0.0165% (0.06 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.76 +/- 0.52 0.000% * 0.0734% (0.26 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 15.89 +/- 0.55 0.001% * 0.0165% (0.06 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 22.38 +/- 1.00 0.000% * 0.1096% (0.38 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 22.69 +/- 0.44 0.000% * 0.0538% (0.19 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 54 22.45 +/- 1.04 0.000% * 0.0339% (0.12 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 19.60 +/- 0.97 0.000% * 0.0104% (0.04 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.63 +/- 0.51 0.000% * 0.0538% (0.19 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.878, support = 7.83, residual support = 222.2: QD1 LEU 71 - HN LEU 71 3.31 +/- 0.05 44.864% * 53.2512% (0.92 7.89 222.26) = 65.389% kept O HB3 LEU 71 - HN LEU 71 3.58 +/- 0.01 27.876% * 45.3320% (0.80 7.74 222.26) = 34.587% kept QB ARG+ 78 - HN GLU- 8 3.70 +/- 0.24 24.166% * 0.0301% (0.20 0.02 8.48) = 0.020% HB3 LYS+ 66 - HN LEU 71 5.46 +/- 0.26 2.315% * 0.0337% (0.23 0.02 50.19) = 0.002% QB ARG+ 78 - HN ASP- 54 7.28 +/- 0.39 0.420% * 0.0981% (0.67 0.02 0.02) = 0.001% HB2 LEU 61 - HN LEU 71 8.51 +/- 0.32 0.158% * 0.0605% (0.41 0.02 0.27) = 0.000% QB ARG+ 78 - HN LEU 71 13.43 +/- 0.14 0.010% * 0.1339% (0.91 0.02 0.02) = 0.000% QD1 LEU 71 - HN GLU- 8 10.83 +/- 0.20 0.036% * 0.0303% (0.21 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 9.27 +/- 0.29 0.094% * 0.0084% (0.06 0.02 1.85) = 0.000% QD1 LEU 71 - HN ASP- 54 15.35 +/- 0.24 0.005% * 0.0989% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLU- 8 12.52 +/- 0.22 0.015% * 0.0263% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 16.10 +/- 0.76 0.004% * 0.1128% (0.77 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 16.03 +/- 0.31 0.003% * 0.0858% (0.58 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 12.68 +/- 0.25 0.014% * 0.0136% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLU- 8 14.15 +/- 0.58 0.008% * 0.0253% (0.17 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.91 +/- 0.33 0.003% * 0.0444% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 17.10 +/- 0.50 0.002% * 0.0375% (0.26 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 16.24 +/- 0.62 0.003% * 0.0196% (0.13 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 21.58 +/- 0.62 0.001% * 0.0874% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 20.69 +/- 0.62 0.001% * 0.0275% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 24.84 +/- 0.52 0.000% * 0.0826% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 22.35 +/- 0.39 0.000% * 0.0247% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 18.83 +/- 0.23 0.001% * 0.0076% (0.05 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 27.22 +/- 0.69 0.000% * 0.0640% (0.44 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 38.84 +/- 6.73 0.000% * 0.1347% (0.92 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 42.00 +/- 7.90 0.000% * 0.0303% (0.21 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 49.39 +/- 7.53 0.000% * 0.0987% (0.67 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.231, support = 0.0196, residual support = 19.3: HA ASP- 55 - HN ASP- 54 4.56 +/- 0.07 94.696% * 1.4346% (0.12 0.02 23.32) = 82.783% kept HB2 SER 27 - HN LEU 71 8.53 +/- 0.36 2.282% * 10.7901% (0.89 0.02 0.02) = 15.007% kept HB THR 62 - HN LEU 71 12.82 +/- 0.25 0.193% * 5.8824% (0.48 0.02 2.69) = 0.691% HA ASP- 55 - HN GLU- 8 8.99 +/- 0.25 1.631% * 0.4398% (0.04 0.02 0.02) = 0.437% HA LEU 35 - HN GLU- 8 10.60 +/- 0.35 0.615% * 0.9426% (0.08 0.02 0.02) = 0.353% HA SER 95 - HN LEU 71 12.58 +/- 0.62 0.227% * 1.7251% (0.14 0.02 0.02) = 0.239% HA VAL 82 - HN GLU- 8 13.19 +/- 0.33 0.164% * 1.3213% (0.11 0.02 0.02) = 0.132% HA LEU 35 - HN LEU 71 17.09 +/- 0.36 0.034% * 4.1962% (0.35 0.02 0.02) = 0.088% HB2 SER 27 - HN GLU- 8 16.74 +/- 0.25 0.039% * 2.4237% (0.20 0.02 0.02) = 0.057% HA VAL 82 - HN LEU 71 19.83 +/- 0.29 0.014% * 5.8824% (0.48 0.02 0.02) = 0.050% HA VAL 82 - HN ASP- 54 20.06 +/- 0.58 0.013% * 4.3096% (0.35 0.02 0.02) = 0.035% HA ASP- 55 - HN LEU 71 17.69 +/- 0.20 0.028% * 1.9581% (0.16 0.02 0.02) = 0.033% HB2 SER 27 - HN ASP- 54 23.53 +/- 0.27 0.005% * 7.9052% (0.65 0.02 0.02) = 0.024% HB THR 62 - HN ASP- 54 21.42 +/- 0.20 0.009% * 4.3096% (0.35 0.02 0.02) = 0.023% HB THR 62 - HN GLU- 8 17.98 +/- 0.41 0.025% * 1.3213% (0.11 0.02 0.02) = 0.020% HA LEU 35 - HN ASP- 54 21.21 +/- 0.50 0.009% * 3.0743% (0.25 0.02 0.02) = 0.018% HA SER 95 - HN GLU- 8 20.96 +/- 0.73 0.010% * 0.3875% (0.03 0.02 0.02) = 0.002% HA SER 95 - HN ASP- 54 25.58 +/- 0.86 0.003% * 1.2639% (0.10 0.02 0.02) = 0.002% HA LYS+ 109 - HN LEU 71 44.02 +/- 7.71 0.000% * 10.9593% (0.90 0.02 0.02) = 0.002% HA THR 111 - HN LEU 71 49.15 +/- 9.30 0.000% * 9.6984% (0.80 0.02 0.02) = 0.001% HA LYS+ 109 - HN GLU- 8 47.64 +/- 9.01 0.000% * 2.4617% (0.20 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 54 55.94 +/- 8.53 0.000% * 8.0291% (0.66 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 8 52.34 +/-10.58 0.000% * 2.1785% (0.18 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 54 60.49 +/-10.35 0.000% * 7.1054% (0.58 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 20 structures by 0.77 A, eliminated. Peak unassigned. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 10.0, residual support = 67.3: T HN GLY 72 - HN LEU 71 2.27 +/- 0.07 99.989% * 99.4934% (0.91 10.00 67.28) = 100.000% kept HN LYS+ 33 - HN LEU 71 13.68 +/- 0.34 0.002% * 0.1218% (0.56 0.02 0.02) = 0.000% T HN GLY 72 - HN ASP- 54 15.23 +/- 0.36 0.001% * 0.1458% (0.67 0.02 0.02) = 0.000% T HN GLY 72 - HN GLU- 8 13.35 +/- 0.19 0.002% * 0.0447% (0.20 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 13.96 +/- 0.26 0.002% * 0.0274% (0.13 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 12.92 +/- 0.66 0.003% * 0.0089% (0.04 0.02 0.02) = 0.000% HN LYS+ 33 - HN ASP- 54 23.29 +/- 0.29 0.000% * 0.0892% (0.41 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 19.98 +/- 1.19 0.000% * 0.0291% (0.13 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 25.49 +/- 0.69 0.000% * 0.0397% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.825, support = 8.06, residual support = 222.3: QD2 LEU 71 - HN LEU 71 3.91 +/- 0.07 94.381% * 98.2932% (0.83 8.06 222.26) = 99.994% kept HB3 LEU 50 - HN LEU 71 8.76 +/- 0.16 0.751% * 0.2439% (0.83 0.02 0.02) = 0.002% QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 2.476% * 0.0595% (0.20 0.02 0.02) = 0.002% QB ALA 81 - HN GLU- 8 8.01 +/- 0.36 1.322% * 0.0548% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HN GLU- 8 9.23 +/- 0.24 0.552% * 0.0548% (0.19 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 54 11.41 +/- 0.17 0.155% * 0.1787% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 11.87 +/- 0.69 0.128% * 0.1941% (0.66 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 71 13.19 +/- 0.46 0.066% * 0.2439% (0.83 0.02 0.02) = 0.000% QD2 LEU 71 - HN GLU- 8 12.26 +/- 0.20 0.100% * 0.0548% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.018% * 0.2649% (0.90 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 54 15.37 +/- 0.30 0.026% * 0.1787% (0.60 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 54 15.46 +/- 0.29 0.025% * 0.1787% (0.60 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.22, residual support = 38.6: O HB3 ASP- 54 - HN ASP- 54 3.37 +/- 0.14 99.948% * 94.8318% (0.33 4.22 38.56) = 100.000% kept HB3 ASP- 54 - HN GLU- 8 14.47 +/- 0.38 0.017% * 0.1377% (0.10 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.81 +/- 0.31 0.002% * 0.6129% (0.45 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 17.12 +/- 0.57 0.006% * 0.2454% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HN GLU- 8 14.28 +/- 0.57 0.018% * 0.0786% (0.06 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.33 +/- 0.28 0.001% * 1.0923% (0.80 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 19.09 +/- 1.28 0.003% * 0.2565% (0.19 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 24.03 +/- 1.50 0.001% * 0.8146% (0.60 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 23.97 +/- 0.58 0.001% * 0.8003% (0.58 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.45 +/- 2.58 0.001% * 0.5968% (0.44 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 22.50 +/- 1.41 0.001% * 0.1830% (0.13 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.31 +/- 0.64 0.001% * 0.3501% (0.26 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.907, support = 8.02, residual support = 221.1: HG LEU 71 - HN LEU 71 2.59 +/- 0.10 89.666% * 90.6693% (0.91 8.06 222.26) = 99.459% kept QD1 ILE 9 - HN GLU- 8 4.06 +/- 0.45 7.224% * 6.0961% (0.14 3.48 5.08) = 0.539% QG2 ILE 79 - HN GLU- 8 5.26 +/- 0.21 1.314% * 0.0505% (0.20 0.02 5.22) = 0.001% QD1 LEU 68 - HN LEU 71 6.08 +/- 0.04 0.544% * 0.0933% (0.38 0.02 44.88) = 0.001% QD2 LEU 61 - HN LEU 71 6.63 +/- 0.73 0.443% * 0.0852% (0.35 0.02 0.27) = 0.000% QG2 ILE 9 - HN GLU- 8 6.59 +/- 0.08 0.339% * 0.0408% (0.17 0.02 5.08) = 0.000% QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 0.200% * 0.0351% (0.14 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 10.02 +/- 0.29 0.027% * 0.2250% (0.91 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLU- 8 7.95 +/- 0.18 0.110% * 0.0210% (0.08 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.22 +/- 0.39 0.009% * 0.1559% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 11.87 +/- 0.69 0.010% * 0.1145% (0.46 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 54 12.66 +/- 0.22 0.007% * 0.1648% (0.67 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 9.21 +/- 0.68 0.049% * 0.0191% (0.08 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 54 11.75 +/- 0.30 0.011% * 0.0624% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 54 13.48 +/- 0.55 0.005% * 0.1142% (0.46 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 15.03 +/- 0.42 0.002% * 0.1818% (0.74 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.71 +/- 0.36 0.002% * 0.2225% (0.90 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.23 +/- 0.45 0.008% * 0.0426% (0.17 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 54 15.23 +/- 0.40 0.002% * 0.1332% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.001% * 0.1563% (0.63 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 54 14.41 +/- 0.38 0.003% * 0.0684% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.14 +/- 0.24 0.001% * 0.1735% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 13.97 +/- 0.29 0.004% * 0.0500% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 11.96 +/- 0.67 0.010% * 0.0174% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.97 +/- 0.45 0.001% * 0.1896% (0.77 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.71 +/- 0.20 0.003% * 0.0505% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 71 16.16 +/- 0.79 0.002% * 0.0774% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 54 18.64 +/- 0.30 0.001% * 0.1648% (0.67 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 54 18.74 +/- 0.24 0.001% * 0.1630% (0.66 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 54 19.25 +/- 0.41 0.001% * 0.1389% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 16.36 +/- 0.25 0.001% * 0.0390% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 54 21.09 +/- 0.30 0.000% * 0.1271% (0.52 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 21.12 +/- 0.71 0.000% * 0.0567% (0.23 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.475, support = 2.52, residual support = 37.0: QD LYS+ 66 - HN LEU 71 3.60 +/- 0.42 79.334% * 27.9455% (0.52 1.50 50.19) = 67.879% kept QD LYS+ 69 - HN LEU 71 4.87 +/- 0.54 16.520% * 63.4089% (0.38 4.69 9.07) = 32.072% kept QD LYS+ 58 - HN ASP- 54 7.04 +/- 0.76 2.009% * 0.4811% (0.67 0.02 0.02) = 0.030% QD LYS+ 58 - HN LEU 71 9.30 +/- 1.29 0.368% * 0.6567% (0.92 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN ASP- 54 8.09 +/- 0.35 0.693% * 0.2128% (0.30 0.02 0.02) = 0.005% HB2 LEU 57 - HN ASP- 54 10.03 +/- 0.13 0.185% * 0.4653% (0.65 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LEU 71 11.34 +/- 0.19 0.086% * 0.2905% (0.41 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 8 10.39 +/- 0.51 0.152% * 0.1475% (0.21 0.02 0.02) = 0.001% HB3 GLN 49 - HN ASP- 54 12.15 +/- 0.59 0.061% * 0.2925% (0.41 0.02 0.02) = 0.001% HB3 GLN 49 - HN GLU- 8 10.01 +/- 0.23 0.183% * 0.0897% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LEU 71 13.95 +/- 0.97 0.027% * 0.6075% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 8 10.08 +/- 0.18 0.179% * 0.0653% (0.09 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 71 13.95 +/- 0.30 0.026% * 0.3992% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLU- 8 12.14 +/- 0.75 0.059% * 0.1365% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 71 16.54 +/- 0.67 0.009% * 0.6581% (0.92 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 71 17.12 +/- 0.23 0.007% * 0.6351% (0.89 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 8 13.81 +/- 0.19 0.027% * 0.1427% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN GLU- 8 15.51 +/- 0.51 0.014% * 0.1478% (0.21 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 54 17.53 +/- 0.57 0.006% * 0.2730% (0.38 0.02 0.02) = 0.000% QD LYS+ 69 - HN ASP- 54 17.30 +/- 0.92 0.008% * 0.1982% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 54 19.80 +/- 0.67 0.003% * 0.4822% (0.67 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 8 15.22 +/- 0.53 0.014% * 0.0837% (0.12 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 8 15.35 +/- 0.49 0.016% * 0.0608% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 54 22.56 +/- 0.89 0.001% * 0.4451% (0.62 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLU- 8 16.54 +/- 0.51 0.009% * 0.0456% (0.06 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 71 22.58 +/- 0.41 0.002% * 0.2031% (0.28 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 54 27.59 +/- 0.64 0.000% * 0.1488% (0.21 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 71 53.22 +/-10.24 0.000% * 0.6523% (0.91 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 54 62.48 +/-11.62 0.000% * 0.4779% (0.67 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 8 55.58 +/-11.26 0.000% * 0.1465% (0.20 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 581 (2.91, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.825, support = 7.04, residual support = 68.2: HB2 ASP- 70 - HN LEU 71 3.55 +/- 0.17 55.114% * 76.8338% (0.89 7.74 74.30) = 82.953% kept O HB2 ASP- 54 - HN ASP- 54 3.73 +/- 0.25 41.818% * 20.8004% (0.52 3.61 38.56) = 17.039% kept HB2 ASP- 63 - HN LEU 71 6.56 +/- 0.31 1.481% * 0.1984% (0.89 0.02 8.94) = 0.006% HD3 ARG+ 74 - HN LEU 71 8.87 +/- 1.31 0.340% * 0.2015% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 54 7.46 +/- 0.89 0.943% * 0.0298% (0.13 0.02 0.02) = 0.001% HB2 ASP- 30 - HN LEU 71 10.62 +/- 0.36 0.079% * 0.1984% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 54 12.50 +/- 1.45 0.043% * 0.1476% (0.66 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLU- 8 12.01 +/- 1.00 0.045% * 0.0453% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 71 12.41 +/- 1.21 0.036% * 0.0407% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LEU 71 15.30 +/- 0.61 0.009% * 0.1493% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLU- 8 13.88 +/- 0.61 0.016% * 0.0414% (0.19 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 14.80 +/- 0.50 0.011% * 0.0446% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLU- 8 14.39 +/- 0.44 0.013% * 0.0353% (0.16 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 15.69 +/- 0.69 0.008% * 0.0407% (0.18 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LEU 71 20.29 +/- 0.28 0.002% * 0.1571% (0.70 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 16.71 +/- 0.29 0.005% * 0.0446% (0.20 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 54 20.44 +/- 0.36 0.002% * 0.1454% (0.65 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 54 20.51 +/- 0.33 0.002% * 0.1454% (0.65 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 54 20.83 +/- 1.26 0.001% * 0.1351% (0.60 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 17.38 +/- 0.24 0.004% * 0.0446% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 13.54 +/- 0.41 0.019% * 0.0091% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 17.30 +/- 0.52 0.004% * 0.0335% (0.15 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 54 23.48 +/- 0.44 0.001% * 0.1454% (0.65 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 71 27.13 +/- 0.53 0.000% * 0.1844% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 17.31 +/- 0.60 0.004% * 0.0091% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 26.17 +/- 0.54 0.000% * 0.1094% (0.49 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 26.51 +/- 0.67 0.000% * 0.0298% (0.13 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 4.35, residual support = 25.5: O HA2 GLY 53 - HN ASP- 54 3.49 +/- 0.31 99.938% * 93.5841% (0.10 4.35 25.46) = 100.000% kept HA2 GLY 53 - HN LEU 71 15.92 +/- 0.33 0.013% * 0.5876% (0.14 0.02 0.02) = 0.000% HA2 GLY 53 - HN GLU- 8 12.95 +/- 0.23 0.042% * 0.1320% (0.03 0.02 0.02) = 0.000% HA2 GLY 40 - HN GLU- 8 17.77 +/- 0.41 0.006% * 0.6537% (0.16 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.45 +/- 0.52 0.001% * 2.9103% (0.70 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 27.78 +/- 0.48 0.000% * 2.1322% (0.52 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.64, 8.09, 120.34 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.0182, residual support = 0.0182: QB ALA 24 - HN LEU 71 5.88 +/- 0.12 52.026% * 13.3183% (0.67 0.02 0.02) = 81.787% kept QD1 LEU 31 - HN LEU 71 8.35 +/- 0.73 7.424% * 6.8836% (0.35 0.02 0.02) = 6.032% kept QG1 VAL 4 - HN LEU 71 10.59 +/- 0.17 1.521% * 17.7004% (0.89 0.02 0.02) = 3.177% kept QD1 LEU 31 - HN GLU- 8 7.66 +/- 0.45 11.287% * 1.5462% (0.08 0.02 0.02) = 2.060% QG1 VAL 4 - HN GLU- 8 9.08 +/- 0.27 3.880% * 3.9759% (0.20 0.02 0.02) = 1.821% QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 15.740% * 0.7952% (0.04 0.02 0.02) = 1.477% QD1 ILE 48 - HN LEU 71 11.30 +/- 0.35 1.050% * 9.6496% (0.48 0.02 0.02) = 1.196% QD1 ILE 48 - HN GLU- 8 8.88 +/- 0.29 4.425% * 2.1675% (0.11 0.02 0.02) = 1.132% QB ALA 24 - HN GLU- 8 11.26 +/- 0.13 1.050% * 2.9916% (0.15 0.02 0.02) = 0.371% QG2 THR 10 - HN ASP- 54 11.87 +/- 0.69 0.810% * 2.5935% (0.13 0.02 0.02) = 0.248% QG1 VAL 4 - HN ASP- 54 16.09 +/- 0.60 0.126% * 12.9679% (0.65 0.02 0.02) = 0.194% QB ALA 24 - HN ASP- 54 15.34 +/- 0.46 0.167% * 9.7574% (0.49 0.02 0.02) = 0.192% QD1 ILE 48 - HN ASP- 54 15.38 +/- 0.26 0.162% * 7.0696% (0.35 0.02 0.02) = 0.135% QD1 LEU 31 - HN ASP- 54 14.68 +/- 0.59 0.218% * 5.0431% (0.25 0.02 0.02) = 0.130% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.115% * 3.5400% (0.18 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 5 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) kept HN GLU- 8 - HN GLU- 8 (0.05) kept Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.52: O QB TRP 117 - HN TRP 117 2.56 +/- 0.27 100.000% *100.0000% (0.16 1.00 7.52) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0503, support = 1.0, residual support = 1.0: O HA ALA 116 - HN TRP 117 2.35 +/- 0.14 100.000% * 76.4414% (0.05 1.00 1.00) = 100.000% kept HA MET 26 - HN TRP 117 58.96 +/-11.03 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 48.62 +/- 4.02 0.000% * 3.5968% (0.12 0.02 0.02) = 0.000% HA LEU 71 - HN TRP 117 65.04 +/-11.53 0.000% * 4.4423% (0.15 0.02 0.02) = 0.000% HA GLU- 94 - HN TRP 117 62.22 +/- 9.09 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HA GLU- 3 - HN TRP 117 63.76 +/-14.45 0.000% * 2.0364% (0.07 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 61.08 +/-11.42 0.000% * 1.6896% (0.06 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 61.73 +/-11.16 0.000% * 0.9803% (0.03 0.02 0.02) = 0.000% HB THR 62 - HN TRP 117 64.02 +/- 9.90 0.000% * 1.1028% (0.04 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 61.51 +/-10.24 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 56.01 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.117, support = 0.02, residual support = 0.02: HA SER 67 - HN TRP 117 61.01 +/-11.39 20.487% * 22.6045% (0.15 0.02 0.02) = 31.743% kept HA LEU 61 - HN TRP 117 65.76 +/-10.65 11.152% * 22.6045% (0.15 0.02 0.02) = 17.279% kept HA ARG+ 47 - HN TRP 117 64.10 +/-10.64 12.978% * 17.7814% (0.12 0.02 0.02) = 15.818% kept HA MET 18 - HN TRP 117 65.68 +/-14.13 12.936% * 14.8522% (0.10 0.02 0.02) = 13.169% kept HA SER 27 - HN TRP 117 60.17 +/-10.60 20.503% * 8.3528% (0.06 0.02 0.02) = 11.739% kept HA PRO 17 - HN TRP 117 67.80 +/-14.32 10.317% * 8.3528% (0.06 0.02 0.02) = 5.907% kept HA ASP- 15 - HN TRP 117 69.44 +/-15.64 11.627% * 5.4517% (0.04 0.02 0.02) = 4.345% kept Distance limit 5.50 A violated in 20 structures by 39.68 A, eliminated. Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.418, support = 8.16, residual support = 116.1: O HB2 LYS+ 21 - HN LYS+ 21 2.85 +/- 0.41 90.606% * 68.0327% (0.43 8.19 116.07) = 96.206% kept QD LYS+ 21 - HN LYS+ 21 4.46 +/- 0.07 7.903% * 30.7074% (0.21 7.53 116.07) = 3.788% kept HG12 ILE 9 - HN LYS+ 21 6.05 +/- 0.40 1.461% * 0.2709% (0.70 0.02 0.94) = 0.006% QG LYS+ 33 - HN LYS+ 21 12.52 +/- 0.24 0.016% * 0.2908% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 21 13.70 +/- 0.46 0.010% * 0.1428% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.30 +/- 0.20 0.002% * 0.2626% (0.67 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 21 18.09 +/- 0.52 0.002% * 0.2928% (0.75 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 10.0, residual support = 123.3: O HA LYS+ 20 - HN LYS+ 21 2.25 +/- 0.03 99.964% * 98.1723% (0.52 10.00 123.28) = 100.000% kept HA PRO 23 - HN LYS+ 21 8.53 +/- 0.09 0.034% * 0.2639% (0.70 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 21 14.84 +/- 0.26 0.001% * 0.2479% (0.65 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 21 19.22 +/- 0.35 0.000% * 0.2802% (0.74 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 18.01 +/- 0.42 0.000% * 0.1175% (0.31 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 21.01 +/- 0.33 0.000% * 0.1849% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 21 22.41 +/- 0.53 0.000% * 0.2076% (0.55 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 22.99 +/- 1.98 0.000% * 0.1734% (0.46 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 18.95 +/- 0.74 0.000% * 0.0441% (0.12 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 24.48 +/- 1.51 0.000% * 0.1734% (0.46 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 24.81 +/- 0.89 0.000% * 0.0713% (0.19 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 26.68 +/- 3.78 0.000% * 0.0636% (0.17 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.31, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.706, support = 8.23, residual support = 116.3: O HB3 LYS+ 21 - HN LYS+ 21 2.75 +/- 0.37 82.647% * 45.3283% (0.74 8.18 116.07) = 91.509% kept QG LYS+ 21 - HN LYS+ 21 3.85 +/- 0.12 14.149% * 16.2391% (0.26 8.42 116.07) = 5.612% kept HG2 LYS+ 20 - HN LYS+ 21 4.98 +/- 0.20 3.100% * 38.0234% (0.55 9.26 123.28) = 2.879% kept HB3 LEU 31 - HN LYS+ 21 9.20 +/- 0.58 0.065% * 0.0252% (0.17 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 21 11.21 +/- 0.32 0.020% * 0.0349% (0.23 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.29 0.012% * 0.0417% (0.28 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 21 14.05 +/- 0.68 0.005% * 0.0777% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 21 18.12 +/- 0.43 0.001% * 0.0731% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.30 +/- 0.20 0.002% * 0.0487% (0.32 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 23.78 +/- 1.25 0.000% * 0.0731% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 65.34 +/-12.01 0.000% * 0.0349% (0.23 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.721, support = 9.93, residual support = 123.3: HB3 LYS+ 20 - HN LYS+ 21 3.26 +/- 0.15 85.595% * 68.8604% (0.75 10.00 123.28) = 93.204% kept HG3 LYS+ 20 - HN LYS+ 21 4.44 +/- 0.13 14.133% * 30.4078% (0.37 8.99 123.28) = 6.796% kept HB3 LEU 68 - HN LYS+ 21 11.19 +/- 0.23 0.054% * 0.1283% (0.70 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 21 12.31 +/- 1.29 0.041% * 0.1377% (0.75 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 21 12.55 +/- 0.96 0.030% * 0.1362% (0.74 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 21 12.45 +/- 0.66 0.031% * 0.1283% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.29 0.031% * 0.1217% (0.66 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 21 10.69 +/- 0.17 0.071% * 0.0521% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 21 13.81 +/- 0.33 0.015% * 0.0275% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 8.93, residual support = 116.1: O HA LYS+ 21 - HN LYS+ 21 2.94 +/- 0.01 99.855% * 99.9120% (0.65 8.93 116.07) = 100.000% kept HA TYR 5 - HN LYS+ 21 8.73 +/- 0.15 0.145% * 0.0880% (0.26 0.02 4.50) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.78, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 9.6, residual support = 123.3: HD2 LYS+ 20 - HN LYS+ 21 2.62 +/- 0.37 99.946% * 99.2309% (0.75 9.60 123.28) = 100.000% kept QB GLU- 3 - HN LYS+ 21 12.47 +/- 0.30 0.011% * 0.1669% (0.60 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 21 11.66 +/- 0.18 0.017% * 0.0711% (0.26 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 21 11.31 +/- 0.26 0.021% * 0.0580% (0.21 0.02 0.02) = 0.000% HB2 LEU 61 - HN LYS+ 21 16.20 +/- 0.23 0.002% * 0.2043% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 21 19.29 +/- 0.24 0.001% * 0.2043% (0.74 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 21 37.56 +/- 8.77 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 10.0, residual support = 123.3: T HN LYS+ 20 - HN LYS+ 21 4.24 +/- 0.05 99.774% * 99.8419% (0.65 10.00 123.28) = 100.000% kept HN LYS+ 32 - HN LYS+ 21 11.73 +/- 0.25 0.226% * 0.1581% (0.52 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.13, residual support = 81.5: T HN TYR 22 - HN LYS+ 21 4.47 +/- 0.07 100.000% *100.0000% (0.73 9.13 81.51) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.88, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.402, support = 0.02, residual support = 0.02: HE3 LYS+ 33 - HN LYS+ 21 15.38 +/- 0.33 74.038% * 10.8203% (0.19 0.02 0.02) = 50.611% kept HB2 ASP- 83 - HN LYS+ 21 20.17 +/- 0.83 14.934% * 37.6409% (0.65 0.02 0.02) = 35.513% kept HB3 TYR 100 - HN LYS+ 21 27.13 +/- 3.70 3.511% * 41.8779% (0.73 0.02 0.02) = 9.289% kept HB2 ASP- 54 - HN LYS+ 21 22.54 +/- 0.49 7.516% * 9.6609% (0.17 0.02 0.02) = 4.587% kept Distance limit 5.29 A violated in 20 structures by 9.33 A, eliminated. Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.434, support = 5.92, residual support = 31.5: HA ASP- 6 - HN LYS+ 21 5.24 +/- 0.11 73.461% * 42.8739% (0.31 6.82 44.28) = 67.754% kept HA GLU- 19 - HN LYS+ 21 6.22 +/- 0.11 26.352% * 56.8811% (0.70 4.03 4.56) = 32.245% kept HA ILE 48 - HN LYS+ 21 14.19 +/- 0.27 0.187% * 0.2450% (0.60 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 10.0, residual support = 34.4: HN LEU 7 - HN LYS+ 21 5.07 +/- 0.13 99.918% * 99.6246% (0.40 10.00 34.42) = 100.000% kept HN VAL 43 - HN LYS+ 21 16.64 +/- 0.43 0.082% * 0.3754% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.713, support = 3.48, residual support = 3.96: HB2 GLU- 19 - HN LYS+ 21 5.83 +/- 0.09 53.549% * 59.5133% (0.71 3.86 4.56) = 85.500% kept HB3 LYS+ 34 - HN LYS+ 21 7.17 +/- 0.33 16.027% * 18.9291% (0.70 1.26 0.02) = 8.139% kept HB ILE 9 - HN LYS+ 21 7.66 +/- 0.61 11.814% * 19.8798% (0.75 1.23 0.94) = 6.301% kept HB3 MET 26 - HN LYS+ 21 9.48 +/- 0.23 2.940% * 0.2827% (0.65 0.02 0.02) = 0.022% QB MET 18 - HN LYS+ 21 7.71 +/- 0.15 10.145% * 0.0725% (0.17 0.02 0.02) = 0.020% HB ILE 79 - HN LYS+ 21 8.69 +/- 0.21 4.958% * 0.1112% (0.26 0.02 0.02) = 0.015% HG2 PRO 17 - HN LYS+ 21 13.54 +/- 0.47 0.351% * 0.1340% (0.31 0.02 0.02) = 0.001% HG3 MET 46 - HN LYS+ 21 16.25 +/- 0.72 0.120% * 0.2827% (0.65 0.02 0.02) = 0.001% HG3 GLU- 60 - HN LYS+ 21 18.95 +/- 0.55 0.046% * 0.2238% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 21 26.91 +/- 4.51 0.015% * 0.3251% (0.75 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 21 22.98 +/- 3.04 0.022% * 0.1112% (0.26 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 21 24.12 +/- 2.05 0.012% * 0.0441% (0.10 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 21 54.29 +/-11.68 0.000% * 0.0906% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.984, support = 5.83, residual support = 75.8: O QB GLU- 60 - HN GLU- 60 2.30 +/- 0.04 99.795% * 97.8401% (0.98 5.83 75.84) = 99.999% kept HB2 LYS+ 58 - HN GLU- 60 6.74 +/- 0.20 0.162% * 0.3012% (0.88 0.02 0.64) = 0.001% QB GLU- 89 - HN GLU- 60 9.37 +/- 0.78 0.026% * 0.2037% (0.60 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 60 11.91 +/- 1.60 0.008% * 0.1767% (0.52 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 60 11.36 +/- 0.45 0.007% * 0.1767% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 60 17.53 +/- 0.38 0.001% * 0.3351% (0.98 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 17.25 +/- 0.56 0.001% * 0.2307% (0.68 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 60 18.83 +/- 1.48 0.000% * 0.2805% (0.82 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 20.81 +/- 1.47 0.000% * 0.1901% (0.56 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 60 21.11 +/- 0.52 0.000% * 0.1146% (0.34 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 60 25.11 +/- 2.05 0.000% * 0.1506% (0.44 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.17, residual support = 27.8: O HA2 GLY 59 - HN GLU- 60 2.52 +/- 0.09 99.998% * 99.5778% (0.96 4.17 27.80) = 100.000% kept HA VAL 43 - HN GLU- 60 15.62 +/- 0.51 0.002% * 0.4222% (0.85 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 3.89, residual support = 27.8: O HA1 GLY 59 - HN GLU- 60 2.73 +/- 0.10 99.622% * 97.3142% (0.98 3.89 27.80) = 100.000% kept HA LYS+ 58 - HN GLU- 60 7.00 +/- 0.04 0.354% * 0.0773% (0.15 0.02 0.64) = 0.000% HA GLN 56 - HN GLU- 60 11.62 +/- 0.18 0.017% * 0.4964% (0.98 0.02 0.02) = 0.000% HA ASP- 70 - HN GLU- 60 14.69 +/- 0.40 0.004% * 0.2836% (0.56 0.02 0.02) = 0.000% HB THR 42 - HN GLU- 60 19.04 +/- 0.43 0.001% * 0.4492% (0.88 0.02 0.02) = 0.000% HA ASP- 30 - HN GLU- 60 17.80 +/- 0.40 0.001% * 0.2438% (0.48 0.02 0.02) = 0.000% HA SER 103 - HN GLU- 60 33.09 +/- 2.69 0.000% * 0.3240% (0.64 0.02 0.02) = 0.000% HA TYR 107 - HN GLU- 60 43.65 +/- 5.19 0.000% * 0.3038% (0.60 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 58.52 +/- 8.88 0.000% * 0.3828% (0.75 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 50.62 +/- 7.76 0.000% * 0.1249% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.92, residual support = 75.8: O HA GLU- 60 - HN GLU- 60 2.89 +/- 0.00 99.934% * 99.3895% (0.68 4.92 75.84) = 100.000% kept HA ILE 79 - HN GLU- 60 10.04 +/- 0.27 0.058% * 0.0907% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - HN GLU- 60 15.20 +/- 0.50 0.005% * 0.3564% (0.60 0.02 0.02) = 0.000% HA ASP- 54 - HN GLU- 60 16.56 +/- 0.27 0.003% * 0.1634% (0.27 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.771, support = 4.45, residual support = 68.2: HG3 GLU- 60 - HN GLU- 60 4.50 +/- 0.09 48.099% * 86.4743% (0.79 4.92 75.84) = 88.786% kept HG3 GLN 49 - HN GLU- 60 4.54 +/- 0.82 51.683% * 10.1630% (0.64 0.72 7.91) = 11.212% kept HB ILE 79 - HN GLU- 60 12.67 +/- 0.31 0.094% * 0.4376% (0.98 0.02 0.02) = 0.001% QG MET 96 - HN GLU- 60 15.51 +/- 1.28 0.032% * 0.3663% (0.82 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 60 14.88 +/- 0.72 0.038% * 0.2660% (0.60 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 60 17.20 +/- 0.39 0.015% * 0.4299% (0.96 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 60 18.77 +/- 1.74 0.011% * 0.3933% (0.88 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 60 21.32 +/- 1.93 0.005% * 0.4376% (0.98 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 60 17.97 +/- 0.38 0.011% * 0.1646% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 60 19.58 +/- 0.59 0.007% * 0.2308% (0.52 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 60 21.99 +/- 0.67 0.003% * 0.0768% (0.17 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 60 28.11 +/- 2.63 0.001% * 0.1219% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 60 61.25 +/- 9.25 0.000% * 0.4376% (0.98 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 5.07, residual support = 75.8: HG2 GLU- 60 - HN GLU- 60 4.42 +/- 0.13 100.000% *100.0000% (0.95 5.07 75.84) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 4.14, residual support = 27.8: T HN GLY 59 - HN GLU- 60 4.37 +/- 0.09 99.843% * 99.7720% (0.93 4.14 27.80) = 100.000% kept HE22 GLN 56 - HN GLU- 60 14.35 +/- 1.13 0.092% * 0.1009% (0.19 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLU- 60 15.18 +/- 1.26 0.065% * 0.1271% (0.25 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.79, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.219, support = 3.96, residual support = 36.9: QD2 LEU 61 - HN GLU- 60 4.75 +/- 0.32 95.774% * 94.8515% (0.22 3.97 36.93) = 99.914% kept QD2 LEU 28 - HN GLU- 60 8.46 +/- 0.34 3.419% * 1.9272% (0.88 0.02 0.02) = 0.072% QD2 LEU 7 - HN GLU- 60 12.22 +/- 0.50 0.367% * 2.0328% (0.93 0.02 0.02) = 0.008% QG2 THR 10 - HN GLU- 60 11.87 +/- 0.65 0.440% * 1.1886% (0.54 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 3.22, residual support = 19.0: QG2 THR 62 - HN GLU- 60 4.35 +/- 0.32 90.354% * 98.0272% (0.68 3.23 19.00) = 99.979% kept HB3 LEU 50 - HN GLU- 60 6.70 +/- 0.34 7.418% * 0.1751% (0.19 0.02 0.02) = 0.015% QD2 LEU 71 - HN GLU- 60 8.38 +/- 0.22 1.881% * 0.1751% (0.19 0.02 0.02) = 0.004% QG2 THR 10 - HN GLU- 60 11.87 +/- 0.65 0.236% * 0.8830% (0.98 0.02 0.02) = 0.002% QG1 VAL 43 - HN GLU- 60 14.42 +/- 1.29 0.083% * 0.1550% (0.17 0.02 0.02) = 0.000% QG1 VAL 38 - HN GLU- 60 16.87 +/- 0.47 0.028% * 0.2207% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 60 35.52 +/- 4.74 0.001% * 0.3638% (0.40 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 4.02, residual support = 5.1: QD2 LEU 57 - HN GLU- 60 4.06 +/- 0.17 100.000% *100.0000% (0.91 4.02 5.10) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 618 (1.58, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.709, support = 2.05, residual support = 4.41: HB3 GLN 49 - HN GLU- 60 6.25 +/- 0.44 43.908% * 15.5304% (0.52 2.02 7.91) = 37.241% kept HB2 LEU 57 - HN GLU- 60 7.44 +/- 0.32 15.577% * 28.4561% (0.91 2.11 5.10) = 24.208% kept QD LYS+ 58 - HN GLU- 60 7.78 +/- 0.20 11.408% * 29.2391% (0.98 2.01 0.64) = 18.216% kept HB3 LYS+ 58 - HN GLU- 60 7.34 +/- 0.15 16.508% * 16.9800% (0.45 2.57 0.64) = 15.308% kept HG2 ARG+ 47 - HN GLU- 60 8.15 +/- 0.89 10.337% * 8.8732% (0.98 0.61 0.25) = 5.009% kept QD LYS+ 66 - HN GLU- 60 10.49 +/- 0.49 2.001% * 0.1422% (0.48 0.02 0.02) = 0.016% QD LYS+ 69 - HN GLU- 60 15.84 +/- 0.74 0.167% * 0.1422% (0.48 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN GLU- 60 18.01 +/- 0.94 0.078% * 0.2820% (0.95 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLU- 60 23.36 +/- 0.49 0.016% * 0.0729% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 60 57.19 +/- 9.49 0.000% * 0.2820% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 4.54, residual support = 37.1: QB TYR 77 - HN ARG+ 78 3.02 +/- 0.13 99.400% * 99.0351% (0.61 4.54 37.05) = 99.999% kept HB2 HIS 80 - HN ARG+ 78 7.53 +/- 0.24 0.439% * 0.1772% (0.25 0.02 1.32) = 0.001% HA ARG+ 74 - HN ARG+ 78 9.51 +/- 0.34 0.113% * 0.3781% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN ARG+ 78 10.90 +/- 0.43 0.048% * 0.4096% (0.57 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.49, residual support = 37.1: O HA TYR 77 - HN ARG+ 78 2.31 +/- 0.05 100.000% * 99.1774% (0.65 4.49 37.05) = 100.000% kept HB THR 42 - HN ARG+ 78 22.18 +/- 0.33 0.000% * 0.0687% (0.10 0.02 0.02) = 0.000% HA MET 102 - HN ARG+ 78 34.45 +/- 3.53 0.000% * 0.3235% (0.48 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 78 36.17 +/- 3.99 0.000% * 0.1520% (0.22 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 45.19 +/- 7.13 0.000% * 0.1672% (0.25 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 58.93 +/-10.85 0.000% * 0.1111% (0.16 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.76, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 5.14, residual support = 68.0: O QB ARG+ 78 - HN ARG+ 78 2.27 +/- 0.06 99.971% * 97.7811% (0.61 5.14 67.97) = 100.000% kept QD1 LEU 71 - HN ARG+ 78 10.51 +/- 0.20 0.010% * 0.3981% (0.64 0.02 0.02) = 0.000% HB3 LEU 71 - HN ARG+ 78 11.04 +/- 0.26 0.008% * 0.2996% (0.48 0.02 0.02) = 0.000% HB2 LEU 61 - HN ARG+ 78 11.43 +/- 0.33 0.006% * 0.2502% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ARG+ 78 13.68 +/- 0.32 0.002% * 0.1696% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ARG+ 78 17.34 +/- 0.41 0.001% * 0.2834% (0.45 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 15.26 +/- 0.20 0.001% * 0.0722% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 17.85 +/- 0.20 0.000% * 0.1548% (0.25 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 19.85 +/- 0.59 0.000% * 0.2008% (0.32 0.02 0.02) = 0.000% QB LYS+ 109 - HN ARG+ 78 43.95 +/- 7.32 0.000% * 0.3902% (0.62 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 4.92, residual support = 37.1: QD TYR 77 - HN ARG+ 78 2.89 +/- 0.18 99.893% * 99.3821% (0.65 4.92 37.05) = 100.000% kept QD TYR 22 - HN ARG+ 78 9.20 +/- 0.27 0.105% * 0.4036% (0.65 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 78 17.54 +/- 1.18 0.002% * 0.2142% (0.35 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 8.3, residual support = 51.3: T HN PHE 51 - HN ARG+ 78 2.43 +/- 0.14 100.000% *100.0000% (0.64 8.30 51.29) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 2.91, residual support = 2.91: HB2 ASP- 52 - HN ARG+ 78 3.79 +/- 0.23 98.855% * 96.9664% (0.45 2.91 2.91) = 99.996% kept HB2 ASP- 55 - HN ARG+ 78 8.18 +/- 0.18 1.049% * 0.2994% (0.20 0.02 0.02) = 0.003% HE2 LYS+ 32 - HN ARG+ 78 16.51 +/- 0.50 0.016% * 0.9177% (0.62 0.02 0.02) = 0.000% HB3 PHE 91 - HN ARG+ 78 17.21 +/- 1.12 0.013% * 0.9363% (0.64 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ARG+ 78 15.23 +/- 0.72 0.026% * 0.4722% (0.32 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 78 14.18 +/- 0.59 0.041% * 0.2160% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HN ARG+ 78 31.84 +/- 2.77 0.000% * 0.1920% (0.13 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 5.98, residual support = 68.0: O HA ARG+ 78 - HN ARG+ 78 2.90 +/- 0.00 100.000% *100.0000% (0.65 5.98 67.97) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.479, support = 6.28, residual support = 51.3: HB3 PHE 51 - HN ARG+ 78 3.75 +/- 0.14 99.167% * 99.5861% (0.48 6.28 51.29) = 99.998% kept HB2 TYR 5 - HN ARG+ 78 8.38 +/- 0.21 0.828% * 0.2649% (0.40 0.02 0.02) = 0.002% HB2 ASP- 93 - HN ARG+ 78 20.09 +/- 1.75 0.005% * 0.1490% (0.22 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 11 chemical-shift based assignments, quality = 0.49, support = 5.12, residual support = 21.3: HG LEU 50 - HN ARG+ 78 3.96 +/- 0.17 76.083% * 45.6224% (0.45 5.31 9.61) = 81.810% kept HG13 ILE 79 - HN ARG+ 78 5.26 +/- 0.18 14.534% * 53.0520% (0.66 4.25 73.82) = 18.173% kept HB3 LYS+ 58 - HN ARG+ 78 5.84 +/- 0.17 7.457% * 0.0647% (0.17 0.02 0.02) = 0.011% QG2 THR 10 - HN ARG+ 78 7.84 +/- 0.37 1.291% * 0.1158% (0.31 0.02 0.42) = 0.004% HG LEU 31 - HN ARG+ 78 10.19 +/- 0.54 0.280% * 0.1217% (0.32 0.02 0.02) = 0.001% QG LYS+ 21 - HN ARG+ 78 11.13 +/- 0.31 0.158% * 0.1618% (0.43 0.02 0.02) = 0.001% HB3 LEU 31 - HN ARG+ 78 11.95 +/- 0.32 0.104% * 0.2002% (0.53 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 78 12.41 +/- 0.42 0.084% * 0.0772% (0.20 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 78 19.04 +/- 1.94 0.008% * 0.0853% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 78 26.48 +/- 2.52 0.001% * 0.2495% (0.66 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 78 56.05 +/-10.15 0.000% * 0.2495% (0.66 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.57, residual support = 37.0: T HN TYR 77 - HN ARG+ 78 4.65 +/- 0.01 96.869% * 98.9451% (0.62 4.57 37.05) = 99.985% kept HN ASP- 75 - HN ARG+ 78 8.68 +/- 0.37 2.421% * 0.4574% (0.66 0.02 0.02) = 0.012% HE21 GLN 56 - HN ARG+ 78 10.79 +/- 0.72 0.683% * 0.4415% (0.64 0.02 0.02) = 0.003% HD21 ASN 88 - HN ARG+ 78 18.34 +/- 0.50 0.026% * 0.1560% (0.22 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 630 (0.80, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.75, residual support = 6.86: QD2 LEU 7 - HN ARG+ 78 4.50 +/- 0.30 90.779% * 99.0616% (0.62 4.75 6.86) = 99.972% kept QD2 LEU 61 - HN ARG+ 78 7.53 +/- 0.44 4.573% * 0.2496% (0.37 0.02 0.02) = 0.013% QG2 THR 10 - HN ARG+ 78 7.84 +/- 0.37 3.689% * 0.2566% (0.38 0.02 0.42) = 0.011% QD2 LEU 28 - HN ARG+ 78 9.84 +/- 0.69 0.960% * 0.4322% (0.65 0.02 0.02) = 0.005% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 5.12, residual support = 68.4: HG2 ARG+ 78 - HN ARG+ 78 4.25 +/- 0.39 81.658% * 39.4871% (0.37 5.18 67.97) = 92.100% kept HG12 ILE 79 - HN ARG+ 78 6.95 +/- 0.15 4.551% * 59.9842% (0.65 4.54 73.82) = 7.797% kept HB3 LYS+ 58 - HN ARG+ 78 5.84 +/- 0.17 13.271% * 0.2662% (0.65 0.02 0.02) = 0.101% HG13 ILE 9 - HN ARG+ 78 10.53 +/- 0.53 0.394% * 0.1208% (0.30 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ARG+ 78 12.70 +/- 0.65 0.126% * 0.1417% (0.35 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.552, support = 0.0191, residual support = 0.323: QG2 THR 10 - HN ARG+ 78 7.84 +/- 0.37 60.149% * 21.9661% (0.61 0.02 0.42) = 75.186% kept QG2 THR 11 - HN ARG+ 78 10.79 +/- 0.20 8.791% * 21.1899% (0.59 0.02 0.02) = 10.601% kept QB ALA 81 - HN ARG+ 78 9.57 +/- 0.24 18.231% * 5.8916% (0.16 0.02 0.02) = 6.112% kept HG3 LYS+ 20 - HN ARG+ 78 12.84 +/- 0.32 3.152% * 18.9194% (0.53 0.02 0.02) = 3.393% kept HG3 LYS+ 32 - HN ARG+ 78 14.18 +/- 0.51 1.818% * 23.5751% (0.66 0.02 0.02) = 2.439% HB3 LYS+ 20 - HN ARG+ 78 11.26 +/- 0.36 7.148% * 5.2603% (0.15 0.02 0.02) = 2.140% QG2 THR 2 - HN ARG+ 78 16.72 +/- 0.95 0.711% * 3.1976% (0.09 0.02 0.02) = 0.129% Distance limit 5.35 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 6.0, residual support = 55.1: O HA ILE 9 - HN THR 10 2.23 +/- 0.06 100.000% *100.0000% (0.85 6.00 55.08) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 13 chemical-shift based assignments, quality = 0.938, support = 5.16, residual support = 52.3: QG2 ILE 9 - HN THR 10 2.54 +/- 0.45 74.303% * 28.8319% (0.97 5.15 55.08) = 77.953% kept QD1 ILE 9 - HN THR 10 3.67 +/- 0.33 9.022% * 27.7914% (0.92 5.20 55.08) = 9.124% kept QG2 THR 10 - HN THR 10 3.72 +/- 0.11 9.332% * 24.7690% (0.69 6.17 43.88) = 8.411% kept QG2 ILE 79 - HN THR 10 3.93 +/- 0.28 6.905% * 17.9561% (0.90 3.44 14.32) = 4.512% kept QG2 VAL 39 - HN THR 10 7.07 +/- 0.42 0.185% * 0.1127% (0.97 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 10 9.83 +/- 0.24 0.026% * 0.1069% (0.92 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 10 9.19 +/- 0.79 0.036% * 0.0731% (0.63 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 10 8.01 +/- 0.38 0.101% * 0.0198% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 10 10.39 +/- 0.21 0.019% * 0.0820% (0.71 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 10 12.22 +/- 0.20 0.007% * 0.1107% (0.96 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 10 10.46 +/- 0.33 0.020% * 0.0385% (0.33 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 10 9.63 +/- 1.00 0.042% * 0.0174% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HN THR 10 16.53 +/- 0.25 0.001% * 0.0905% (0.78 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 6.01, residual support = 43.7: QG2 THR 10 - HN THR 10 3.72 +/- 0.11 51.651% * 96.1960% (0.97 6.17 43.88) = 96.874% kept QB ALA 81 - HN THR 10 3.77 +/- 0.17 48.183% * 3.3270% (0.17 1.21 37.69) = 3.125% kept HB3 LEU 50 - HN THR 10 10.65 +/- 0.44 0.096% * 0.2035% (0.63 0.02 0.02) = 0.000% QD2 LEU 71 - HN THR 10 13.05 +/- 0.25 0.027% * 0.2035% (0.63 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 10 12.14 +/- 0.42 0.043% * 0.0700% (0.22 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 5.57, residual support = 43.9: O HA THR 10 - HN THR 10 2.90 +/- 0.05 98.169% * 99.2473% (0.85 5.57 43.88) = 99.996% kept HA ILE 79 - HN THR 10 5.80 +/- 0.28 1.631% * 0.2161% (0.51 0.02 14.32) = 0.004% HA ASN 12 - HN THR 10 8.17 +/- 0.14 0.196% * 0.3964% (0.94 0.02 15.30) = 0.001% HA ASP- 54 - HN THR 10 16.16 +/- 0.75 0.003% * 0.1401% (0.33 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.731, support = 4.92, residual support = 35.4: HB ILE 9 - HN THR 10 4.31 +/- 0.19 47.621% * 39.4343% (0.71 5.72 55.08) = 56.449% kept QB MET 18 - HN THR 10 4.58 +/- 0.50 35.343% * 26.5630% (0.71 3.85 7.47) = 28.220% kept HB ILE 79 - HN THR 10 5.28 +/- 0.34 15.624% * 32.6319% (0.85 3.96 14.32) = 15.325% kept HG3 MET 46 - HN THR 10 9.54 +/- 0.39 0.416% * 0.1754% (0.90 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN THR 10 10.57 +/- 0.80 0.230% * 0.1648% (0.85 0.02 0.02) = 0.001% HB2 GLU- 19 - HN THR 10 9.93 +/- 0.35 0.328% * 0.0852% (0.44 0.02 0.02) = 0.001% HG3 GLU- 60 - HN THR 10 12.32 +/- 0.53 0.095% * 0.1896% (0.97 0.02 0.02) = 0.001% HG3 GLN 49 - HN THR 10 10.22 +/- 0.45 0.293% * 0.0587% (0.30 0.02 0.02) = 0.001% HB3 MET 26 - HN THR 10 14.48 +/- 0.54 0.033% * 0.0648% (0.33 0.02 0.02) = 0.000% QG MET 96 - HN THR 10 19.24 +/- 2.36 0.010% * 0.0925% (0.48 0.02 0.02) = 0.000% QB LYS+ 99 - HN THR 10 23.03 +/- 2.72 0.003% * 0.1648% (0.85 0.02 0.02) = 0.000% HB VAL 97 - HN THR 10 22.99 +/- 2.18 0.003% * 0.1076% (0.55 0.02 0.02) = 0.000% QG MET 102 - HN THR 10 28.24 +/- 3.25 0.001% * 0.1153% (0.59 0.02 0.02) = 0.000% HB VAL 114 - HN THR 10 57.92 +/-11.05 0.000% * 0.1522% (0.78 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 641 (1.47, 9.47, 119.43 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 4.84, residual support = 44.7: HG13 ILE 9 - HN THR 10 4.58 +/- 0.34 61.986% * 27.3384% (0.19 5.65 55.08) = 78.236% kept HG2 ARG+ 78 - HN THR 10 5.49 +/- 1.22 32.879% * 7.1799% (0.27 1.06 0.42) = 10.899% kept HG12 ILE 79 - HN THR 10 7.37 +/- 0.29 3.654% * 64.3380% (0.92 2.78 14.32) = 10.852% kept HB3 ARG+ 47 - HN THR 10 9.14 +/- 0.65 1.044% * 0.1088% (0.22 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN THR 10 12.16 +/- 0.55 0.176% * 0.4759% (0.95 0.02 0.02) = 0.004% HB2 LYS+ 21 - HN THR 10 12.61 +/- 0.28 0.141% * 0.4082% (0.82 0.02 0.02) = 0.003% QG LYS+ 33 - HN THR 10 13.03 +/- 0.52 0.120% * 0.1508% (0.30 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 8.18, residual support = 37.7: T HN ALA 81 - HN THR 10 2.83 +/- 0.28 99.999% * 99.7280% (0.88 8.18 37.69) = 100.000% kept HN SER 67 - HN THR 10 19.51 +/- 0.24 0.001% * 0.2720% (0.98 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 4.65, residual support = 43.9: O HB THR 10 - HN THR 10 2.71 +/- 0.19 100.000% * 98.9867% (0.51 4.65 43.88) = 100.000% kept HA TYR 100 - HN THR 10 27.43 +/- 2.77 0.000% * 0.2251% (0.27 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 10 36.78 +/- 6.24 0.000% * 0.3941% (0.48 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 52.87 +/-11.41 0.000% * 0.3941% (0.48 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 5.38, residual support = 14.3: T HN ILE 79 - HN THR 10 5.10 +/- 0.26 100.000% *100.0000% (0.82 5.38 14.32) = 100.000% kept Distance limit 4.97 A violated in 6 structures by 0.19 A, kept. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 4.29, residual support = 40.5: T HN THR 11 - HN THR 10 4.12 +/- 0.23 98.707% * 97.7863% (0.94 4.29 40.45) = 99.998% kept HN ASP- 83 - HN THR 10 9.45 +/- 0.20 0.708% * 0.1774% (0.37 0.02 0.02) = 0.001% HN LEU 50 - HN THR 10 9.99 +/- 0.43 0.511% * 0.1179% (0.24 0.02 0.02) = 0.001% HN ASN 88 - HN THR 10 14.74 +/- 0.80 0.053% * 0.3432% (0.71 0.02 0.02) = 0.000% HN VAL 4 - HN THR 10 18.60 +/- 0.28 0.012% * 0.2119% (0.44 0.02 0.02) = 0.000% HN GLU- 3 - HN THR 10 20.84 +/- 0.39 0.006% * 0.2867% (0.59 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 10 33.86 +/- 4.58 0.001% * 0.3785% (0.78 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 10 28.27 +/- 2.58 0.001% * 0.1774% (0.37 0.02 0.02) = 0.000% HN ASP- 105 - HN THR 10 36.42 +/- 5.44 0.000% * 0.3432% (0.71 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 10 52.48 +/-10.85 0.000% * 0.1774% (0.37 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.531, support = 4.48, residual support = 19.7: QD2 LEU 35 - HN THR 10 3.37 +/- 0.69 60.157% * 47.8075% (0.63 3.41 4.36) = 61.087% kept QG2 THR 10 - HN THR 10 3.72 +/- 0.11 35.965% * 50.9186% (0.37 6.17 43.88) = 38.897% kept QD1 ILE 79 - HN THR 10 6.33 +/- 0.26 1.487% * 0.2280% (0.51 0.02 14.32) = 0.007% QG2 ILE 48 - HN THR 10 6.60 +/- 0.27 1.096% * 0.2453% (0.55 0.02 0.02) = 0.006% QG1 VAL 82 - HN THR 10 6.92 +/- 0.48 0.973% * 0.0669% (0.15 0.02 0.02) = 0.001% QG2 VAL 73 - HN THR 10 9.05 +/- 0.24 0.172% * 0.2109% (0.48 0.02 0.02) = 0.001% QD1 LEU 57 - HN THR 10 10.86 +/- 0.49 0.061% * 0.2280% (0.51 0.02 0.02) = 0.000% QD1 LEU 61 - HN THR 10 10.68 +/- 1.15 0.081% * 0.0669% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN THR 10 15.20 +/- 0.26 0.007% * 0.2280% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 649 (1.91, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.36, residual support = 122.2: O HB2 LYS+ 66 - HN LYS+ 66 2.97 +/- 0.30 99.614% * 98.6907% (0.95 7.36 122.21) = 99.999% kept QB GLU- 94 - HN LYS+ 66 9.40 +/- 0.88 0.170% * 0.2492% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LYS+ 66 11.39 +/- 0.29 0.039% * 0.2754% (0.98 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 66 11.02 +/- 2.73 0.153% * 0.0487% (0.17 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 66 14.39 +/- 0.85 0.010% * 0.1685% (0.60 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 66 17.07 +/- 3.58 0.009% * 0.1353% (0.48 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 17.92 +/- 0.52 0.002% * 0.0948% (0.34 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 66 21.52 +/- 0.24 0.001% * 0.1909% (0.68 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 18.92 +/- 0.40 0.002% * 0.0773% (0.27 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 22.96 +/- 0.36 0.001% * 0.0693% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 1 structures by 0.03 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.942, support = 6.35, residual support = 104.1: O HA LYS+ 66 - HN LYS+ 66 2.93 +/- 0.01 69.058% * 62.9242% (0.98 6.73 122.21) = 80.059% kept O HA ALA 65 - HN LYS+ 66 3.38 +/- 0.08 29.806% * 36.3100% (0.79 4.81 31.34) = 19.939% kept HB2 SER 67 - HN LYS+ 66 6.66 +/- 0.19 0.507% * 0.0993% (0.52 0.02 71.61) = 0.001% HA ASN 29 - HN LYS+ 66 7.87 +/- 0.37 0.194% * 0.1887% (0.99 0.02 0.02) = 0.001% HA SER 95 - HN LYS+ 66 7.02 +/- 0.31 0.383% * 0.0776% (0.41 0.02 1.01) = 0.001% HA LYS+ 69 - HN LYS+ 66 9.99 +/- 0.13 0.044% * 0.1821% (0.95 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 66 15.77 +/- 0.53 0.003% * 0.1144% (0.60 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 14.10 +/- 0.32 0.006% * 0.0330% (0.17 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 21.99 +/- 0.17 0.000% * 0.0708% (0.37 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 6.79, residual support = 31.3: T HN ALA 65 - HN LYS+ 66 1.73 +/- 0.14 99.999% * 99.4729% (0.94 6.79 31.34) = 100.000% kept HN ALA 24 - HN LYS+ 66 12.29 +/- 0.17 0.001% * 0.2128% (0.68 0.02 0.02) = 0.000% HD21 ASN 12 - HN LYS+ 66 20.91 +/- 0.57 0.000% * 0.1754% (0.56 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 38.66 +/- 6.22 0.000% * 0.1389% (0.44 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 5.7, residual support = 62.0: QB ALA 65 - HN LYS+ 66 3.25 +/- 0.16 69.047% * 46.5054% (0.99 4.90 31.34) = 66.253% kept HG3 LYS+ 66 - HN LYS+ 66 3.73 +/- 0.19 30.931% * 52.8794% (0.76 7.27 122.21) = 33.747% kept HB3 LYS+ 58 - HN LYS+ 66 15.25 +/- 0.17 0.007% * 0.1773% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LYS+ 66 15.14 +/- 0.28 0.007% * 0.1381% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN LYS+ 66 16.77 +/- 0.40 0.004% * 0.1154% (0.60 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 66 19.96 +/- 0.40 0.001% * 0.0926% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.70 +/- 0.33 0.003% * 0.0330% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 61.34 +/-10.12 0.000% * 0.0587% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.77, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 6.48, residual support = 113.4: O HB3 LYS+ 66 - HN LYS+ 66 3.75 +/- 0.18 41.308% * 89.8406% (0.91 7.17 122.21) = 87.791% kept QD1 LEU 71 - HN LYS+ 66 3.56 +/- 0.20 56.509% * 9.1297% (0.44 1.50 50.19) = 12.204% kept HB2 LEU 61 - HN LYS+ 66 8.05 +/- 0.35 0.426% * 0.2715% (0.99 0.02 0.02) = 0.003% HB3 LEU 71 - HN LYS+ 66 6.36 +/- 0.20 1.712% * 0.0537% (0.20 0.02 50.19) = 0.002% QB GLU- 3 - HN LYS+ 66 13.10 +/- 0.34 0.022% * 0.1865% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LYS+ 66 18.33 +/- 0.57 0.003% * 0.2568% (0.94 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 14.31 +/- 0.85 0.014% * 0.0476% (0.17 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 66 16.75 +/- 0.22 0.005% * 0.1019% (0.37 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 66 35.44 +/- 5.44 0.000% * 0.1116% (0.41 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.93, 7.38, 119.16 ppm): 13 chemical-shift based assignments, quality = 0.792, support = 4.27, residual support = 11.5: HB2 ASP- 63 - HN LYS+ 66 3.28 +/- 0.45 93.783% * 55.1807% (0.79 4.31 11.75) = 95.879% kept HB2 ASP- 70 - HN LYS+ 66 5.95 +/- 0.36 5.156% * 43.1058% (0.79 3.36 5.80) = 4.118% kept HB2 ASP- 30 - HN LYS+ 66 8.02 +/- 0.46 0.503% * 0.2563% (0.79 0.02 0.02) = 0.002% HG2 MET 26 - HN LYS+ 66 8.39 +/- 0.57 0.401% * 0.0798% (0.25 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN LYS+ 66 11.72 +/- 0.77 0.057% * 0.2199% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LYS+ 66 11.13 +/- 0.59 0.075% * 0.0713% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 66 15.17 +/- 1.36 0.014% * 0.1684% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 66 17.17 +/- 1.13 0.006% * 0.2199% (0.68 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 66 17.90 +/- 0.20 0.004% * 0.1435% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 66 28.76 +/- 0.51 0.000% * 0.2871% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 66 25.16 +/- 0.29 0.001% * 0.0798% (0.25 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 66 24.68 +/- 0.16 0.001% * 0.0561% (0.17 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 66 35.91 +/- 5.23 0.000% * 0.1316% (0.41 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 5.98, residual support = 122.2: QD LYS+ 66 - HN LYS+ 66 3.79 +/- 0.23 99.208% * 96.2260% (0.56 5.99 122.21) = 99.997% kept QD LYS+ 69 - HN LYS+ 66 9.07 +/- 0.65 0.566% * 0.2335% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LYS+ 66 12.71 +/- 1.11 0.084% * 0.5243% (0.91 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 66 13.48 +/- 1.21 0.059% * 0.5667% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 66 15.00 +/- 0.67 0.028% * 0.5680% (0.99 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 66 15.64 +/- 0.28 0.021% * 0.3445% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 66 15.25 +/- 0.17 0.025% * 0.2507% (0.44 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 66 19.78 +/- 0.34 0.005% * 0.5481% (0.95 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 66 20.90 +/- 0.40 0.004% * 0.1753% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 66 50.27 +/- 9.07 0.000% * 0.5629% (0.98 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.03 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.61, residual support = 50.2: HG LEU 71 - HN LYS+ 66 4.09 +/- 0.17 96.099% * 97.8897% (0.98 5.61 50.19) = 99.993% kept QD2 LEU 61 - HN LYS+ 66 8.05 +/- 0.57 1.846% * 0.1853% (0.52 0.02 0.02) = 0.004% QD1 LEU 68 - HN LYS+ 66 8.25 +/- 0.17 1.478% * 0.0979% (0.27 0.02 0.30) = 0.002% QG2 ILE 79 - HN LYS+ 66 10.98 +/- 0.33 0.265% * 0.3252% (0.91 0.02 0.02) = 0.001% QG2 VAL 84 - HN LYS+ 66 13.82 +/- 0.52 0.069% * 0.3159% (0.89 0.02 0.02) = 0.000% QD1 ILE 9 - HN LYS+ 66 13.54 +/- 0.47 0.078% * 0.1853% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 66 14.57 +/- 0.38 0.050% * 0.2137% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - HN LYS+ 66 15.64 +/- 0.54 0.033% * 0.2279% (0.64 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 66 16.87 +/- 0.42 0.020% * 0.2420% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 66 14.83 +/- 0.92 0.047% * 0.0784% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.70 +/- 0.33 0.015% * 0.2385% (0.67 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 6.85, residual support = 71.6: T HN SER 67 - HN LYS+ 66 4.31 +/- 0.07 99.958% * 99.7098% (0.95 6.85 71.61) = 100.000% kept HN ALA 81 - HN LYS+ 66 17.04 +/- 0.34 0.026% * 0.2305% (0.76 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 66 18.54 +/- 0.39 0.016% * 0.0597% (0.20 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.12, residual support = 50.2: QD2 LEU 71 - HN LYS+ 66 3.00 +/- 0.23 99.951% * 99.1194% (0.98 6.12 50.19) = 100.000% kept HB3 LEU 50 - HN LYS+ 66 11.81 +/- 0.18 0.029% * 0.3237% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HN LYS+ 66 12.88 +/- 0.50 0.018% * 0.2372% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.70 +/- 0.33 0.003% * 0.3198% (0.97 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.942, support = 2.34, residual support = 23.8: QB SER 95 - HN LYS+ 66 5.26 +/- 0.18 68.186% * 24.3426% (0.97 1.50 1.01) = 61.510% kept HB3 SER 67 - HN LYS+ 66 6.94 +/- 0.28 13.464% * 64.8500% (0.91 4.24 71.61) = 32.356% kept HA LEU 68 - HN LYS+ 66 6.59 +/- 0.14 17.977% * 9.2058% (0.83 0.67 0.30) = 6.133% kept HA LYS+ 33 - HN LYS+ 66 13.41 +/- 0.29 0.253% * 0.1022% (0.31 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 66 18.61 +/- 0.51 0.035% * 0.2766% (0.83 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 66 21.17 +/- 0.39 0.016% * 0.3304% (0.99 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 66 21.57 +/- 0.30 0.014% * 0.3246% (0.97 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 66 22.07 +/- 3.80 0.034% * 0.0737% (0.22 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 66 21.30 +/- 0.31 0.016% * 0.0826% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 66 27.30 +/- 0.73 0.004% * 0.0921% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 66 37.72 +/- 6.06 0.001% * 0.3196% (0.95 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 3.34, residual support = 11.7: HB3 ASP- 63 - HN LYS+ 66 4.79 +/- 0.28 92.262% * 98.7670% (0.79 3.34 11.75) = 99.949% kept QB MET 96 - HN LYS+ 66 8.44 +/- 1.47 6.244% * 0.5919% (0.79 0.02 0.02) = 0.041% HB3 ASP- 30 - HN LYS+ 66 9.62 +/- 0.34 1.493% * 0.6412% (0.86 0.02 0.02) = 0.011% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 1.65, residual support = 6.75: HB2 LEU 28 - HN LYS+ 66 4.92 +/- 0.44 99.536% * 97.9352% (0.99 1.65 6.75) = 99.998% kept HB VAL 43 - HN LYS+ 66 13.89 +/- 0.77 0.238% * 0.5329% (0.44 0.02 0.02) = 0.001% HB2 LYS+ 34 - HN LYS+ 66 14.00 +/- 0.52 0.215% * 0.3669% (0.31 0.02 0.02) = 0.001% HG3 GLN 56 - HN LYS+ 66 23.09 +/- 1.13 0.011% * 1.1651% (0.97 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.03 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 3.55, residual support = 6.24: HA SER 27 - HN LYS+ 66 4.18 +/- 0.19 79.210% * 20.7245% (0.68 1.94 0.76) = 50.114% kept HA ASP- 63 - HN LYS+ 66 5.28 +/- 0.24 20.778% * 78.6488% (0.97 5.17 11.75) = 49.886% kept HA ASP- 52 - HN LYS+ 66 19.62 +/- 0.19 0.007% * 0.1884% (0.60 0.02 0.02) = 0.000% HA ASN 88 - HN LYS+ 66 24.09 +/- 0.59 0.002% * 0.3106% (0.99 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 66 23.40 +/- 0.31 0.003% * 0.1277% (0.41 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.61, residual support = 3.84: HB3 GLN 56 - HN ASP- 52 4.15 +/- 0.24 99.835% * 97.3541% (0.92 2.61 3.84) = 99.999% kept HB2 LEU 71 - HN ASP- 52 13.02 +/- 0.24 0.110% * 0.5222% (0.65 0.02 0.02) = 0.001% HB3 GLU- 19 - HN ASP- 52 16.79 +/- 1.16 0.026% * 0.7451% (0.92 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 52 18.86 +/- 1.08 0.012% * 0.5861% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 52 19.22 +/- 0.30 0.011% * 0.4896% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 52 21.54 +/- 0.28 0.005% * 0.3029% (0.38 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 1 structures by 0.19 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.08, residual support = 42.7: HB3 PHE 51 - HN ASP- 52 3.23 +/- 0.13 99.998% * 99.3915% (0.95 5.08 42.74) = 100.000% kept HB2 ASP- 93 - HN ASP- 52 21.28 +/- 1.59 0.001% * 0.3910% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 52 24.97 +/- 0.31 0.000% * 0.2175% (0.53 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.78, residual support = 2.78: O HB2 ASP- 52 - HN ASP- 52 3.33 +/- 0.14 97.937% * 97.1279% (0.76 2.78 2.78) = 99.995% kept HB2 ASP- 55 - HN ASP- 52 6.36 +/- 0.15 2.042% * 0.2278% (0.25 0.02 0.02) = 0.005% HD3 ARG+ 47 - HN ASP- 52 15.74 +/- 0.78 0.010% * 0.5173% (0.57 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 52 17.58 +/- 1.27 0.005% * 0.8435% (0.92 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 52 19.32 +/- 0.42 0.003% * 0.8956% (0.98 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 52 17.83 +/- 0.61 0.004% * 0.1600% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 52 34.47 +/- 2.55 0.000% * 0.2278% (0.25 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.09, residual support = 42.7: O HA PHE 51 - HN ASP- 52 2.25 +/- 0.03 99.983% * 99.4221% (0.95 5.09 42.74) = 100.000% kept HA LEU 7 - HN ASP- 52 9.73 +/- 0.13 0.016% * 0.1698% (0.41 0.02 0.02) = 0.000% HA THR 11 - HN ASP- 52 14.55 +/- 0.34 0.001% * 0.2672% (0.65 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 18.75 +/- 0.12 0.000% * 0.1409% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 8.42, residual support = 57.5: HB3 LYS+ 58 - HN ASP- 52 4.16 +/- 0.29 50.517% * 64.1957% (0.97 10.00 57.54) = 66.034% kept HG2 LYS+ 58 - HN ASP- 52 4.16 +/- 0.49 47.214% * 35.3287% (1.00 5.36 57.54) = 33.965% kept HG2 ARG+ 78 - HN ASP- 52 7.67 +/- 0.68 1.503% * 0.0330% (0.25 0.02 2.91) = 0.001% HB2 ARG+ 74 - HN ASP- 52 9.34 +/- 0.38 0.381% * 0.0294% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 52 9.53 +/- 0.69 0.337% * 0.0202% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 52 16.98 +/- 0.26 0.010% * 0.1295% (0.98 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 52 16.95 +/- 0.34 0.010% * 0.1275% (0.97 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 52 14.83 +/- 0.53 0.022% * 0.0451% (0.34 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 52 18.12 +/- 0.21 0.007% * 0.0908% (0.69 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 8.03, residual support = 14.7: HA LEU 57 - HN ASP- 52 4.73 +/- 0.16 100.000% *100.0000% (0.65 8.03 14.69) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.02 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.27, residual support = 42.7: QD PHE 51 - HN ASP- 52 4.07 +/- 0.16 99.835% * 99.4802% (0.69 5.27 42.74) = 99.999% kept QD TYR 5 - HN ASP- 52 11.90 +/- 0.26 0.165% * 0.5198% (0.95 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.423, support = 8.56, residual support = 56.3: HB3 LYS+ 58 - HN ASP- 52 4.16 +/- 0.29 66.033% * 36.6307% (0.36 10.00 57.54) = 73.491% kept QD LYS+ 58 - HN ASP- 52 4.69 +/- 0.83 29.995% * 25.9962% (0.57 4.55 57.54) = 23.691% kept HB2 LEU 57 - HN ASP- 52 7.05 +/- 0.19 2.542% * 36.3923% (0.76 4.72 14.69) = 2.810% kept HB3 GLN 49 - HN ASP- 52 8.01 +/- 0.54 1.239% * 0.2017% (1.00 0.02 0.02) = 0.008% QD LYS+ 66 - HN ASP- 52 14.67 +/- 0.55 0.031% * 0.2012% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 52 11.54 +/- 0.21 0.129% * 0.0353% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 52 15.63 +/- 0.67 0.022% * 0.1223% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 52 19.20 +/- 0.87 0.006% * 0.0757% (0.38 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 52 24.37 +/- 0.54 0.001% * 0.1749% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 52 24.51 +/- 0.63 0.001% * 0.0311% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 52 60.12 +/-11.05 0.000% * 0.1385% (0.69 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 7.73, residual support = 57.5: T HN LYS+ 58 - HN ASP- 52 4.56 +/- 0.14 99.726% * 99.8138% (0.90 7.73 57.54) = 99.999% kept HN THR 10 - HN ASP- 52 12.29 +/- 0.59 0.274% * 0.1862% (0.65 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 13.2: QD TYR 77 - HN ASP- 52 3.92 +/- 0.12 99.926% * 98.9024% (0.97 3.00 13.17) = 100.000% kept QD TYR 22 - HN ASP- 52 13.38 +/- 0.30 0.065% * 0.6832% (1.00 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 52 18.89 +/- 1.42 0.009% * 0.4144% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.22, residual support = 3.84: HG3 GLN 56 - HN ASP- 52 4.78 +/- 0.73 99.854% * 97.1552% (0.98 1.22 3.84) = 99.998% kept HB2 LEU 28 - HN ASP- 52 16.03 +/- 0.92 0.090% * 1.6191% (1.00 0.02 0.02) = 0.002% HB2 LYS+ 34 - HN ASP- 52 18.33 +/- 0.51 0.038% * 0.4997% (0.31 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 52 20.93 +/- 0.93 0.018% * 0.7259% (0.45 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.08 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 1.83, residual support = 3.65: HN GLY 53 - HN ASP- 52 2.10 +/- 0.64 100.000% * 99.2566% (0.95 1.83 3.65) = 100.000% kept HN VAL 97 - HN ASP- 52 25.66 +/- 1.15 0.000% * 0.7434% (0.65 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.25, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.266, support = 8.85, residual support = 46.5: HB3 LYS+ 58 - HN ASP- 52 4.16 +/- 0.29 85.626% * 34.9976% (0.16 10.00 57.54) = 78.678% kept HG LEU 50 - HN ASP- 52 5.77 +/- 0.18 12.758% * 63.6348% (0.65 4.59 5.94) = 21.315% kept QG2 THR 10 - HN ASP- 52 9.53 +/- 0.69 0.678% * 0.2310% (0.54 0.02 0.02) = 0.004% HG13 ILE 79 - HN ASP- 52 9.17 +/- 0.19 0.782% * 0.0751% (0.18 0.02 0.02) = 0.002% HB3 LEU 61 - HN ASP- 52 13.34 +/- 0.30 0.082% * 0.4137% (0.97 0.02 0.02) = 0.001% HG LEU 31 - HN ASP- 52 13.81 +/- 0.47 0.067% * 0.3581% (0.84 0.02 0.02) = 0.001% QG2 THR 85 - HN ASP- 52 20.76 +/- 0.54 0.006% * 0.1192% (0.28 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 52 28.65 +/- 2.35 0.001% * 0.0751% (0.18 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 52 58.43 +/-10.25 0.000% * 0.0954% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.02, residual support = 42.7: T HN PHE 51 - HN ASP- 52 4.38 +/- 0.05 100.000% *100.0000% (0.99 6.02 42.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.456, support = 9.82, residual support = 239.5: HD3 LYS+ 34 - HN LYS+ 34 2.79 +/- 0.42 82.109% * 54.6882% (0.47 9.89 239.51) = 85.616% kept HG2 LYS+ 34 - HN LYS+ 34 3.66 +/- 0.30 17.018% * 44.3231% (0.40 9.40 239.51) = 14.381% kept HD3 LYS+ 33 - HN LYS+ 34 6.64 +/- 0.26 0.682% * 0.1445% (0.61 0.02 16.95) = 0.002% HB3 LEU 37 - HN LYS+ 34 8.30 +/- 0.30 0.147% * 0.1824% (0.77 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 34 12.17 +/- 0.34 0.016% * 0.1527% (0.64 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 34 13.80 +/- 0.35 0.008% * 0.1276% (0.54 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 34 12.65 +/- 0.50 0.011% * 0.0585% (0.25 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 34 14.43 +/- 0.51 0.005% * 0.1191% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 17.17 +/- 0.35 0.002% * 0.0607% (0.26 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 34 17.68 +/- 0.97 0.002% * 0.0368% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 34 20.47 +/- 0.44 0.001% * 0.0416% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 34 48.40 +/- 9.15 0.000% * 0.0324% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 63.84 +/- 9.93 0.000% * 0.0324% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 1 structures by 0.02 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 10.0, residual support = 239.5: O HA LYS+ 34 - HN LYS+ 34 2.89 +/- 0.02 99.997% * 99.5531% (0.88 10.00 239.51) = 100.000% kept HA1 GLY 72 - HN LYS+ 34 16.96 +/- 0.38 0.002% * 0.0820% (0.36 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 31.19 +/- 6.21 0.000% * 0.0681% (0.30 0.02 0.02) = 0.000% HA ARG+ 115 - HN LYS+ 34 54.24 +/- 9.97 0.000% * 0.0498% (0.22 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 65.88 +/-10.55 0.000% * 0.1790% (0.79 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 68.87 +/-11.11 0.000% * 0.0681% (0.30 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 8.18, residual support = 239.5: O HB3 LYS+ 34 - HN LYS+ 34 3.55 +/- 0.16 97.807% * 98.1444% (0.87 8.18 239.51) = 99.996% kept HG3 MET 46 - HN LYS+ 34 8.78 +/- 0.93 0.616% * 0.2315% (0.84 0.02 0.02) = 0.001% HB3 MET 26 - HN LYS+ 34 8.52 +/- 0.28 0.535% * 0.1870% (0.68 0.02 0.02) = 0.001% HB ILE 9 - HN LYS+ 34 9.86 +/- 0.57 0.240% * 0.2442% (0.88 0.02 0.02) = 0.001% HB ILE 79 - HN LYS+ 34 9.18 +/- 0.32 0.343% * 0.1097% (0.40 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 34 9.95 +/- 0.28 0.211% * 0.0755% (0.27 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 34 13.44 +/- 0.53 0.035% * 0.1960% (0.71 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 34 13.88 +/- 0.30 0.029% * 0.2123% (0.77 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 13.05 +/- 2.76 0.111% * 0.0378% (0.14 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 34 20.38 +/- 3.67 0.017% * 0.2362% (0.85 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 15.58 +/- 2.83 0.030% * 0.1097% (0.40 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 15.73 +/- 2.15 0.020% * 0.0484% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 18.10 +/- 0.49 0.006% * 0.0755% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 51.11 +/- 9.19 0.000% * 0.0918% (0.33 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.06 A, kept. Peak 682 (3.86, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.627, support = 0.0198, residual support = 0.0198: HA VAL 39 - HN LYS+ 34 10.32 +/- 0.17 22.018% * 12.9252% (0.74 0.02 0.02) = 29.192% kept QB SER 95 - HN LYS+ 34 11.01 +/- 0.84 16.063% * 13.8778% (0.79 0.02 0.02) = 22.867% kept HA1 GLY 64 - HN LYS+ 34 9.67 +/- 0.22 32.558% * 5.8076% (0.33 0.02 0.02) = 19.396% kept HB THR 41 - HN LYS+ 34 11.90 +/- 0.24 9.459% * 13.8778% (0.79 0.02 0.02) = 13.465% kept HA LEU 68 - HN LYS+ 34 11.70 +/- 0.26 10.357% * 6.9376% (0.40 0.02 0.02) = 7.371% kept HB3 SER 45 - HN LYS+ 34 13.20 +/- 0.38 5.111% * 6.9376% (0.40 0.02 0.02) = 3.637% kept HB3 SER 67 - HN LYS+ 34 14.24 +/- 0.35 3.197% * 8.7608% (0.50 0.02 0.02) = 2.873% kept HD2 PRO 17 - HN LYS+ 34 18.34 +/- 0.37 0.707% * 10.0104% (0.57 0.02 0.02) = 0.726% QB SER 103 - HN LYS+ 34 21.86 +/- 3.40 0.462% * 8.7608% (0.50 0.02 0.02) = 0.415% HA1 GLY 108 - HN LYS+ 34 35.99 +/- 7.42 0.054% * 10.0104% (0.57 0.02 0.02) = 0.055% QB SER 113 - HN LYS+ 34 43.43 +/- 8.69 0.012% * 2.0942% (0.12 0.02 0.02) = 0.003% Distance limit 4.32 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.838, support = 10.0, residual support = 98.1: T HN LEU 35 - HN LYS+ 34 2.26 +/- 0.10 99.723% * 99.2252% (0.84 10.00 98.09) = 100.000% kept HN ASP- 30 - HN LYS+ 34 6.21 +/- 0.14 0.245% * 0.0941% (0.40 0.02 4.59) = 0.000% HN ASP- 44 - HN LYS+ 34 8.73 +/- 0.33 0.031% * 0.0862% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 34 16.46 +/- 0.77 0.001% * 0.1881% (0.79 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 34 17.41 +/- 1.06 0.001% * 0.1603% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 22.70 +/- 0.40 0.000% * 0.0367% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 50.33 +/- 9.39 0.000% * 0.2093% (0.88 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.12, support = 9.0, residual support = 239.5: O HB2 LYS+ 34 - HN LYS+ 34 2.71 +/- 0.25 97.776% * 98.6484% (0.12 9.00 239.51) = 99.988% kept HB2 GLU- 36 - HN LYS+ 34 5.45 +/- 0.74 2.157% * 0.4998% (0.27 0.02 11.98) = 0.011% HB ILE 48 - HN LYS+ 34 9.32 +/- 0.28 0.066% * 0.8519% (0.47 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.547, support = 5.96, residual support = 64.0: HG LEU 35 - HN LYS+ 34 4.79 +/- 0.93 30.185% * 25.8251% (0.40 7.54 98.09) = 31.677% kept HB2 LEU 35 - HN LYS+ 34 5.08 +/- 0.88 22.139% * 27.6627% (0.40 8.07 98.09) = 24.887% kept HG2 LYS+ 32 - HN LYS+ 34 4.60 +/- 0.28 24.618% * 23.9598% (0.77 3.61 19.62) = 23.968% kept QB LYS+ 32 - HN LYS+ 34 4.63 +/- 0.11 21.767% * 22.0061% (0.71 3.59 19.62) = 19.465% kept HB3 MET 46 - HN LYS+ 34 7.57 +/- 0.40 1.174% * 0.0425% (0.25 0.02 0.02) = 0.002% HB VAL 82 - HN LYS+ 34 12.81 +/- 0.52 0.049% * 0.1224% (0.71 0.02 0.02) = 0.000% HB2 LEU 50 - HN LYS+ 34 15.25 +/- 0.32 0.017% * 0.1446% (0.84 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 34 14.21 +/- 0.48 0.026% * 0.0303% (0.18 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 34 18.51 +/- 0.63 0.005% * 0.1168% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 34 17.50 +/- 0.52 0.008% * 0.0629% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 34 16.38 +/- 0.37 0.011% * 0.0268% (0.16 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 0.0198, residual support = 0.0198: QD1 ILE 79 - HN LYS+ 34 8.58 +/- 0.28 49.144% * 15.5167% (0.47 0.02 0.02) = 45.814% kept QG2 VAL 73 - HN LYS+ 34 9.39 +/- 0.32 28.873% * 16.6973% (0.50 0.02 0.02) = 28.964% kept QG1 VAL 82 - HN LYS+ 34 11.33 +/- 0.55 9.776% * 27.8988% (0.84 0.02 0.02) = 16.386% kept QG2 VAL 4 - HN LYS+ 34 12.71 +/- 0.28 4.662% * 15.5167% (0.47 0.02 0.02) = 4.346% kept QG2 THR 10 - HN LYS+ 34 12.11 +/- 0.48 6.355% * 8.8539% (0.27 0.02 0.02) = 3.381% kept QD1 LEU 57 - HN LYS+ 34 15.97 +/- 0.50 1.190% * 15.5167% (0.47 0.02 0.02) = 1.109% Distance limit 5.50 A violated in 20 structures by 2.13 A, eliminated. Peak unassigned. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 4.68, residual support = 9.37: QD2 LEU 31 - HN LYS+ 34 3.94 +/- 0.30 99.986% * 99.9390% (0.84 4.68 9.37) = 100.000% kept HB3 ARG+ 74 - HN LYS+ 34 17.61 +/- 0.45 0.014% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 689 (2.94, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 4.81, residual support = 16.0: HE2 LYS+ 33 - HN LYS+ 34 5.49 +/- 0.37 55.686% * 84.0392% (0.85 5.06 16.95) = 92.243% kept HB2 ASP- 30 - HN LYS+ 34 6.22 +/- 0.40 27.563% * 14.1606% (0.40 1.84 4.59) = 7.693% kept HG2 MET 26 - HN LYS+ 34 6.74 +/- 0.30 16.190% * 0.1949% (0.50 0.02 0.02) = 0.062% HB2 ASP- 63 - HN LYS+ 34 13.32 +/- 0.48 0.277% * 0.1543% (0.40 0.02 0.02) = 0.001% HB2 PHE 51 - HN LYS+ 34 15.71 +/- 0.35 0.099% * 0.2756% (0.71 0.02 0.02) = 0.001% HB2 ASP- 70 - HN LYS+ 34 16.20 +/- 0.40 0.084% * 0.1543% (0.40 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 34 18.86 +/- 0.76 0.033% * 0.1949% (0.50 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 34 21.15 +/- 0.58 0.017% * 0.3322% (0.85 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 34 18.67 +/- 0.78 0.036% * 0.0766% (0.20 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 34 22.49 +/- 0.47 0.012% * 0.1543% (0.40 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 34 34.26 +/- 6.74 0.003% * 0.2630% (0.68 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.02 A, kept. Peak 690 (0.97, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 1.48, residual support = 1.52: QG2 VAL 43 - HN LYS+ 34 4.31 +/- 0.38 54.307% * 60.0682% (0.88 0.75 1.52) = 66.636% kept QG1 VAL 43 - HN LYS+ 34 4.53 +/- 0.69 44.841% * 36.3993% (0.14 2.94 1.52) = 33.341% kept QG2 THR 41 - HN LYS+ 34 8.67 +/- 0.42 0.740% * 1.2855% (0.71 0.02 0.02) = 0.019% QG2 THR 10 - HN LYS+ 34 12.11 +/- 0.48 0.098% * 1.5719% (0.87 0.02 0.02) = 0.003% HG3 ARG+ 74 - HN LYS+ 34 18.29 +/- 0.79 0.008% * 0.3177% (0.18 0.02 0.02) = 0.000% HG LEU 57 - HN LYS+ 34 19.02 +/- 0.43 0.006% * 0.3574% (0.20 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 691 (4.39, 7.73, 118.92 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 3.02, residual support = 4.59: HA ASP- 30 - HN LYS+ 34 4.70 +/- 0.23 98.889% * 97.0889% (0.88 3.02 4.59) = 99.998% kept HB THR 42 - HN LYS+ 34 10.90 +/- 0.40 0.676% * 0.1433% (0.20 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 34 13.61 +/- 0.19 0.174% * 0.2885% (0.40 0.02 0.02) = 0.001% HA ASP- 70 - HN LYS+ 34 17.79 +/- 0.29 0.035% * 0.6308% (0.87 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 34 13.77 +/- 0.44 0.164% * 0.0871% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 34 19.70 +/- 0.34 0.019% * 0.5153% (0.71 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 34 18.22 +/- 0.29 0.030% * 0.3133% (0.43 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 34 21.46 +/- 0.42 0.011% * 0.3386% (0.47 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 34 40.18 +/- 8.80 0.001% * 0.5941% (0.82 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 8.12, residual support = 19.6: HA LYS+ 32 - HN LYS+ 34 3.64 +/- 0.15 99.940% * 99.8398% (0.61 8.12 19.62) = 100.000% kept HA ALA 24 - HN LYS+ 34 12.85 +/- 0.23 0.054% * 0.0709% (0.18 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 34 18.57 +/- 0.50 0.006% * 0.0893% (0.22 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.34, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.883, support = 7.95, residual support = 98.1: HB3 LEU 35 - HN LYS+ 34 4.86 +/- 0.53 83.851% * 98.3820% (0.88 7.95 98.09) = 99.965% kept HG2 LYS+ 20 - HN LYS+ 34 7.42 +/- 0.37 7.721% * 0.1801% (0.64 0.02 0.02) = 0.017% HB2 LYS+ 20 - HN LYS+ 34 8.46 +/- 0.33 3.482% * 0.2072% (0.74 0.02 0.02) = 0.009% HB3 LEU 28 - HN LYS+ 34 8.76 +/- 0.69 3.172% * 0.2072% (0.74 0.02 0.02) = 0.008% HB3 LEU 7 - HN LYS+ 34 11.20 +/- 0.40 0.610% * 0.0690% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 34 12.11 +/- 0.48 0.413% * 0.0773% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 34 13.49 +/- 0.55 0.219% * 0.1208% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 34 11.84 +/- 0.29 0.454% * 0.0491% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 17.17 +/- 0.35 0.049% * 0.1404% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 34 18.95 +/- 0.45 0.027% * 0.1986% (0.71 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 34 34.02 +/- 6.75 0.002% * 0.1208% (0.43 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 34 63.06 +/- 9.74 0.000% * 0.2475% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 7.22, residual support = 85.0: O QB ASN 29 - HN ASN 29 2.40 +/- 0.17 99.615% * 98.4849% (0.99 7.22 85.03) = 100.000% kept HE3 LYS+ 32 - HN ASN 29 6.45 +/- 0.38 0.310% * 0.0613% (0.22 0.02 9.25) = 0.000% HB3 ASP- 93 - HN ASN 29 9.38 +/- 0.99 0.037% * 0.1781% (0.64 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASN 29 14.20 +/- 2.52 0.006% * 0.2746% (0.99 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASN 29 10.12 +/- 0.59 0.020% * 0.0765% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 12.53 +/- 0.26 0.005% * 0.1340% (0.48 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASN 29 15.58 +/- 0.24 0.001% * 0.1999% (0.72 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 17.82 +/- 3.18 0.004% * 0.0686% (0.25 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 17.37 +/- 0.57 0.001% * 0.2469% (0.89 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 18.28 +/- 0.24 0.001% * 0.2752% (0.99 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 6.08, residual support = 85.0: O HA ASN 29 - HN ASN 29 2.69 +/- 0.04 97.046% * 97.6100% (0.68 6.08 85.03) = 99.994% kept HA ALA 65 - HN ASN 29 5.09 +/- 0.35 2.381% * 0.1443% (0.31 0.02 36.64) = 0.004% HA SER 95 - HN ASN 29 7.11 +/- 0.76 0.354% * 0.4193% (0.89 0.02 1.84) = 0.002% HA LYS+ 66 - HN ASN 29 7.62 +/- 0.42 0.204% * 0.3573% (0.76 0.02 0.02) = 0.001% HA LYS+ 69 - HN ASN 29 12.68 +/- 0.37 0.009% * 0.3905% (0.83 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 29 16.00 +/- 0.49 0.002% * 0.4634% (0.99 0.02 0.02) = 0.000% HA VAL 82 - HN ASN 29 15.13 +/- 0.45 0.003% * 0.2096% (0.45 0.02 0.02) = 0.000% HA ASP- 55 - HN ASN 29 21.32 +/- 0.24 0.000% * 0.4055% (0.86 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 5.96, residual support = 24.5: HB3 SER 27 - HN ASN 29 3.64 +/- 0.39 71.053% * 84.4754% (0.52 6.18 25.85) = 94.462% kept QB SER 95 - HN ASN 29 4.50 +/- 0.71 27.274% * 12.8805% (0.22 2.23 1.84) = 5.529% kept HA LYS+ 33 - HN ASN 29 8.18 +/- 0.20 0.581% * 0.5195% (0.99 0.02 0.67) = 0.005% HA LEU 68 - HN ASN 29 8.07 +/- 0.34 0.669% * 0.3361% (0.64 0.02 0.02) = 0.004% HB3 SER 67 - HN ASN 29 9.89 +/- 0.44 0.196% * 0.2733% (0.52 0.02 0.02) = 0.001% HD3 PRO 23 - HN ASN 29 9.98 +/- 0.16 0.176% * 0.0802% (0.15 0.02 0.02) = 0.000% HB3 SER 45 - HN ASN 29 14.23 +/- 0.53 0.021% * 0.3361% (0.64 0.02 0.02) = 0.000% HA VAL 38 - HN ASN 29 16.59 +/- 0.15 0.008% * 0.5149% (0.99 0.02 0.02) = 0.000% HA VAL 39 - HN ASN 29 16.47 +/- 0.28 0.009% * 0.1444% (0.28 0.02 0.02) = 0.000% HB THR 41 - HN ASN 29 16.63 +/- 0.27 0.008% * 0.1157% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 29 19.35 +/- 0.33 0.003% * 0.0910% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASN 29 36.00 +/- 5.71 0.000% * 0.2329% (0.45 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.78, residual support = 101.3: HA2 GLY 64 - HN ASN 29 2.33 +/- 0.21 100.000% *100.0000% (0.99 9.78 101.34) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.36, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 9.61, residual support = 114.4: HB3 LEU 28 - HN ASN 29 3.35 +/- 0.52 59.624% * 58.8149% (0.76 9.85 114.45) = 68.364% kept HG LEU 28 - HN ASN 29 3.78 +/- 0.96 40.253% * 40.3150% (0.56 9.11 114.45) = 31.636% kept HB3 LEU 35 - HN ASN 29 10.18 +/- 0.62 0.071% * 0.0587% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ASN 29 12.64 +/- 0.76 0.019% * 0.1549% (0.99 0.02 0.02) = 0.000% HB3 LEU 7 - HN ASN 29 13.44 +/- 0.30 0.012% * 0.1509% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ASN 29 14.30 +/- 0.35 0.009% * 0.1195% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 29 15.58 +/- 0.26 0.005% * 0.1066% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 15.22 +/- 0.33 0.006% * 0.0419% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HN ASN 29 34.23 +/- 5.18 0.000% * 0.1549% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASN 29 63.58 +/- 9.35 0.000% * 0.0587% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 60.17 +/- 9.04 0.000% * 0.0241% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 8.73, residual support = 114.4: HB2 LEU 28 - HN ASN 29 3.21 +/- 0.71 87.767% * 99.5210% (0.99 8.73 114.45) = 99.995% kept HB2 LEU 31 - HN ASN 29 4.95 +/- 0.23 11.589% * 0.0355% (0.15 0.02 9.10) = 0.005% HB VAL 43 - HN ASN 29 8.68 +/- 0.73 0.419% * 0.1211% (0.52 0.02 0.02) = 0.001% HB2 LYS+ 34 - HN ASN 29 9.84 +/- 0.44 0.203% * 0.0574% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HN ASN 29 13.99 +/- 0.17 0.021% * 0.0355% (0.15 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASN 29 23.12 +/- 0.97 0.001% * 0.2296% (0.99 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.85, residual support = 39.2: T HN ASP- 30 - HN ASN 29 2.77 +/- 0.09 99.863% * 99.0931% (0.99 6.85 39.23) = 100.000% kept HN LEU 35 - HN ASN 29 9.24 +/- 0.16 0.075% * 0.1760% (0.60 0.02 0.02) = 0.000% HN LEU 71 - HN ASN 29 9.66 +/- 0.48 0.058% * 0.0990% (0.34 0.02 0.02) = 0.000% HN PHE 91 - HN ASN 29 15.17 +/- 0.86 0.004% * 0.1993% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN ASN 29 22.74 +/- 0.27 0.000% * 0.2517% (0.86 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 29.66 +/- 4.72 0.000% * 0.0508% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 50.89 +/- 8.19 0.000% * 0.1301% (0.45 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 10.0, residual support = 114.4: T HN LEU 28 - HN ASN 29 2.92 +/- 0.07 99.986% * 98.6297% (0.41 10.00 114.45) = 100.000% kept HN VAL 39 - HN ASN 29 14.34 +/- 0.17 0.007% * 0.2336% (0.48 0.02 0.02) = 0.000% HN MET 102 - HN ASN 29 18.80 +/- 2.91 0.003% * 0.4788% (0.99 0.02 0.02) = 0.000% HN SER 103 - HN ASN 29 21.70 +/- 3.21 0.002% * 0.2910% (0.60 0.02 0.02) = 0.000% HN ASP- 55 - HN ASN 29 22.05 +/- 0.23 0.001% * 0.2336% (0.48 0.02 0.02) = 0.000% HN GLN 56 - HN ASN 29 21.11 +/- 0.23 0.001% * 0.1334% (0.28 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 5.31, residual support = 25.8: HA SER 27 - HN ASN 29 4.42 +/- 0.12 93.685% * 98.9490% (0.94 5.31 25.85) = 99.980% kept HA ASP- 63 - HN ASN 29 6.97 +/- 0.20 6.282% * 0.3012% (0.76 0.02 0.10) = 0.020% HA ASN 88 - HN ASN 29 20.61 +/- 0.50 0.009% * 0.3419% (0.86 0.02 0.02) = 0.000% HA MET 18 - HN ASN 29 20.00 +/- 0.31 0.011% * 0.2862% (0.72 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 29 19.58 +/- 0.24 0.012% * 0.1217% (0.31 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 8.83, residual support = 114.4: QD1 LEU 28 - HN ASN 29 4.09 +/- 0.38 100.000% *100.0000% (0.72 8.83 114.45) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 9.01, residual support = 114.4: QD2 LEU 28 - HN ASN 29 4.11 +/- 0.38 92.515% * 96.2405% (0.25 9.02 114.45) = 99.954% kept HG LEU 71 - HN ASN 29 7.38 +/- 0.49 2.841% * 0.5880% (0.68 0.02 0.02) = 0.019% QD2 LEU 61 - HN ASN 29 7.92 +/- 0.52 1.886% * 0.7903% (0.92 0.02 0.02) = 0.017% QG2 ILE 79 - HN ASN 29 8.55 +/- 0.30 1.299% * 0.4504% (0.52 0.02 0.02) = 0.007% QG2 VAL 84 - HN ASN 29 10.66 +/- 0.53 0.384% * 0.4167% (0.48 0.02 0.02) = 0.002% QD1 ILE 9 - HN ASN 29 10.91 +/- 0.51 0.325% * 0.1499% (0.17 0.02 0.02) = 0.001% QG1 VAL 84 - HN ASN 29 11.42 +/- 0.48 0.249% * 0.1906% (0.22 0.02 0.02) = 0.001% QD2 LEU 7 - HN ASN 29 11.62 +/- 0.38 0.201% * 0.1694% (0.20 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASN 29 12.39 +/- 0.54 0.151% * 0.2135% (0.25 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASN 29 12.97 +/- 0.36 0.107% * 0.2380% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 15.22 +/- 0.33 0.041% * 0.5526% (0.64 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 12.93 +/- 0.20 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.12 A violated in 20 structures by 7.82 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.81, residual support = 85.0: T HD21 ASN 29 - HN ASN 29 3.01 +/- 0.34 100.000% *100.0000% (0.52 6.81 85.03) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.91, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 4.75, residual support = 36.5: HB2 ASP- 30 - HN ASN 29 4.89 +/- 0.32 56.496% * 77.7834% (0.96 5.01 39.23) = 93.006% kept HB2 ASP- 63 - HN ASN 29 6.13 +/- 0.53 15.728% * 20.6959% (0.96 1.33 0.10) = 6.889% kept HE3 LYS+ 33 - HN ASN 29 6.01 +/- 0.46 17.718% * 0.2335% (0.72 0.02 0.67) = 0.088% HE2 LYS+ 33 - HN ASN 29 6.71 +/- 0.56 9.362% * 0.0636% (0.20 0.02 0.67) = 0.013% HB2 ASP- 70 - HN ASN 29 10.41 +/- 0.59 0.637% * 0.3104% (0.96 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN ASN 29 17.09 +/- 1.16 0.034% * 0.3152% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASN 29 18.67 +/- 0.83 0.019% * 0.0636% (0.20 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASN 29 25.08 +/- 0.64 0.003% * 0.2884% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASN 29 25.44 +/- 0.40 0.003% * 0.2458% (0.76 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 1.95, residual support = 1.59: O QA GLY 87 - HN ASN 88 2.90 +/- 0.15 71.612% * 71.7856% (0.92 2.10 1.80) = 87.234% kept QA GLY 86 - HN ASN 88 3.50 +/- 0.40 28.375% * 26.5135% (0.76 0.94 0.13) = 12.766% kept HA GLU- 36 - HN ASN 88 12.38 +/- 0.52 0.012% * 0.7020% (0.94 0.02 0.02) = 0.000% HA LEU 28 - HN ASN 88 18.90 +/- 0.91 0.001% * 0.3612% (0.48 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 88 24.93 +/- 0.69 0.000% * 0.3327% (0.44 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 26.85 +/- 1.08 0.000% * 0.3051% (0.41 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 4.08, residual support = 51.1: O QB ASN 88 - HN ASN 88 2.43 +/- 0.32 99.997% * 99.2591% (0.99 4.08 51.11) = 100.000% kept HG2 GLU- 36 - HN ASN 88 14.95 +/- 0.75 0.003% * 0.2558% (0.52 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 26.73 +/- 0.84 0.000% * 0.4851% (0.99 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 3.95, residual support = 51.1: O HA ASN 88 - HN ASN 88 2.84 +/- 0.05 99.998% * 98.6211% (0.76 3.95 51.11) = 100.000% kept HA ASP- 63 - HN ASN 88 19.85 +/- 1.12 0.001% * 0.5667% (0.86 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 88 23.35 +/- 1.36 0.000% * 0.6305% (0.96 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 22.87 +/- 0.88 0.000% * 0.1817% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 0.0195, residual support = 12.4: HN ASN 12 - HN ASN 88 8.69 +/- 0.55 97.238% * 34.3020% (0.99 0.02 12.69) = 97.374% kept HN GLU- 60 - HN ASN 88 16.07 +/- 1.28 2.585% * 32.5205% (0.94 0.02 0.02) = 2.455% HN LEU 68 - HN ASN 88 24.97 +/- 0.94 0.177% * 33.1775% (0.96 0.02 0.02) = 0.171% Distance limit 4.07 A violated in 20 structures by 4.62 A, eliminated. Peak unassigned. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.62, residual support = 51.1: T HD21 ASN 88 - HN ASN 88 4.12 +/- 0.25 99.966% * 99.0084% (0.98 3.62 51.11) = 100.000% kept HN PHE 16 - HN ASN 88 16.33 +/- 0.44 0.027% * 0.4945% (0.89 0.02 0.02) = 0.000% HN TYR 77 - HN ASN 88 24.55 +/- 1.09 0.003% * 0.2472% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 23.72 +/- 1.78 0.004% * 0.0966% (0.17 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 27.94 +/- 1.18 0.001% * 0.1533% (0.28 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 4.8, residual support = 60.2: O HA ASP- 15 - HN PHE 16 3.27 +/- 0.25 92.952% * 46.6177% (0.49 4.72 52.60) = 92.083% kept HA PRO 17 - HN PHE 16 5.07 +/- 0.15 7.037% * 52.9418% (0.47 5.66 148.85) = 7.917% kept HA ARG+ 47 - HN PHE 16 16.85 +/- 0.54 0.005% * 0.1200% (0.30 0.02 0.02) = 0.000% HA THR 42 - HN PHE 16 17.79 +/- 0.75 0.004% * 0.1280% (0.32 0.02 0.02) = 0.000% HA LEU 61 - HN PHE 16 22.48 +/- 0.79 0.001% * 0.0743% (0.18 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 26.13 +/- 0.57 0.000% * 0.0743% (0.18 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 68.83 +/-15.88 0.000% * 0.0440% (0.11 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 718 (2.92, 7.63, 118.84 ppm): 11 chemical-shift based assignments, quality = 0.488, support = 6.48, residual support = 130.8: O HB3 PHE 16 - HN PHE 16 3.00 +/- 0.16 99.983% * 98.1768% (0.49 6.48 130.77) = 100.000% kept HB2 PHE 51 - HN PHE 16 14.17 +/- 1.03 0.012% * 0.0535% (0.09 0.02 0.02) = 0.000% HB2 ASP- 54 - HN PHE 16 20.79 +/- 1.41 0.001% * 0.1730% (0.28 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 16 22.59 +/- 0.82 0.001% * 0.3050% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 21.42 +/- 0.82 0.001% * 0.1608% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 24.79 +/- 1.12 0.000% * 0.2651% (0.43 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 21.36 +/- 1.24 0.001% * 0.1043% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 16 25.61 +/- 0.67 0.000% * 0.3050% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 23.15 +/- 1.22 0.001% * 0.1043% (0.17 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 28.68 +/- 0.71 0.000% * 0.3050% (0.49 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 46.62 +/- 9.25 0.000% * 0.0472% (0.08 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 7.72, residual support = 52.6: T HN ASP- 15 - HN PHE 16 2.28 +/- 0.40 99.811% * 99.2914% (0.34 7.72 52.60) = 100.000% kept T HN ALA 13 - HN PHE 16 7.31 +/- 0.31 0.187% * 0.2270% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HN PHE 16 16.82 +/- 0.67 0.001% * 0.0577% (0.08 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 25.77 +/- 0.60 0.000% * 0.2119% (0.28 0.02 0.02) = 0.000% HN SER 95 - HN PHE 16 26.41 +/- 0.84 0.000% * 0.2119% (0.28 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 7.71, residual support = 130.8: O HA PHE 16 - HN PHE 16 2.93 +/- 0.02 100.000% *100.0000% (0.41 7.71 130.77) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.483, support = 5.56, residual support = 52.6: QB ASP- 15 - HN PHE 16 3.38 +/- 0.33 99.939% * 99.2112% (0.48 5.56 52.60) = 100.000% kept HB3 ASP- 83 - HN PHE 16 12.31 +/- 0.82 0.056% * 0.0562% (0.08 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 16 21.38 +/- 1.28 0.002% * 0.3569% (0.48 0.02 0.02) = 0.000% HB3 ASP- 90 - HN PHE 16 20.98 +/- 0.93 0.002% * 0.3265% (0.44 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 16 25.03 +/- 0.77 0.001% * 0.0493% (0.07 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 6.48, residual support = 130.8: O HB2 PHE 16 - HN PHE 16 3.62 +/- 0.06 99.997% * 99.9548% (0.45 6.48 130.77) = 100.000% kept HA VAL 73 - HN PHE 16 20.44 +/- 0.78 0.003% * 0.0452% (0.07 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.441, support = 5.72, residual support = 21.0: QG2 THR 14 - HN PHE 16 3.73 +/- 0.74 81.049% * 98.1185% (0.44 5.73 21.06) = 99.923% kept QG2 THR 10 - HN PHE 16 5.89 +/- 1.34 18.676% * 0.3260% (0.42 0.02 0.02) = 0.076% HG3 ARG+ 78 - HN PHE 16 11.51 +/- 1.06 0.138% * 0.3687% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN PHE 16 13.99 +/- 0.43 0.038% * 0.2774% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN PHE 16 12.19 +/- 0.36 0.095% * 0.0669% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - HN PHE 16 22.51 +/- 0.75 0.002% * 0.3687% (0.48 0.02 0.02) = 0.000% QG2 THR 2 - HN PHE 16 25.14 +/- 1.53 0.001% * 0.3314% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN PHE 16 24.84 +/- 1.00 0.001% * 0.0756% (0.10 0.02 0.02) = 0.000% QG2 THR 111 - HN PHE 16 44.67 +/-10.91 0.000% * 0.0669% (0.09 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.319, support = 8.67, residual support = 130.8: QD PHE 16 - HN PHE 16 2.79 +/- 0.40 99.581% * 99.0919% (0.32 8.67 130.77) = 99.999% kept HE1 HIS 80 - HN PHE 16 8.82 +/- 1.51 0.417% * 0.3344% (0.47 0.02 0.02) = 0.001% QE PHE 91 - HN PHE 16 17.14 +/- 0.56 0.002% * 0.3170% (0.44 0.02 0.02) = 0.000% HN ASP- 63 - HN PHE 16 23.64 +/- 0.78 0.000% * 0.2567% (0.36 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 3.46, residual support = 21.1: HB THR 14 - HN PHE 16 3.69 +/- 0.33 99.934% * 96.6895% (0.47 3.46 21.06) = 100.000% kept HA LEU 37 - HN PHE 16 14.49 +/- 0.62 0.030% * 0.5789% (0.48 0.02 0.02) = 0.000% HA VAL 84 - HN PHE 16 16.66 +/- 0.30 0.013% * 0.4729% (0.39 0.02 0.02) = 0.000% HA GLU- 89 - HN PHE 16 17.70 +/- 0.77 0.009% * 0.5789% (0.48 0.02 0.02) = 0.000% HA THR 85 - HN PHE 16 19.47 +/- 0.76 0.005% * 0.3107% (0.26 0.02 0.02) = 0.000% HA1 GLY 76 - HN PHE 16 17.87 +/- 0.80 0.009% * 0.1642% (0.14 0.02 0.02) = 0.000% HA GLU- 98 - HN PHE 16 31.44 +/- 2.09 0.000% * 0.5123% (0.43 0.02 0.02) = 0.000% HA THR 2 - HN PHE 16 29.21 +/- 0.59 0.000% * 0.1473% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN PHE 16 71.35 +/-16.00 0.000% * 0.5452% (0.45 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.442, support = 3.46, residual support = 21.1: HA THR 14 - HN PHE 16 3.92 +/- 0.25 97.263% * 96.8941% (0.44 3.46 21.06) = 99.989% kept HA ALA 13 - HN PHE 16 7.97 +/- 0.16 1.415% * 0.4999% (0.39 0.02 0.02) = 0.008% HB THR 11 - HN PHE 16 8.42 +/- 0.51 1.304% * 0.2799% (0.22 0.02 0.02) = 0.004% HA ASP- 90 - HN PHE 16 19.60 +/- 0.73 0.007% * 0.6188% (0.49 0.02 0.02) = 0.000% HA THR 62 - HN PHE 16 22.29 +/- 0.93 0.003% * 0.6188% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN PHE 16 21.23 +/- 0.67 0.004% * 0.2567% (0.20 0.02 0.02) = 0.000% HA ASP- 93 - HN PHE 16 23.65 +/- 0.83 0.002% * 0.3786% (0.30 0.02 0.02) = 0.000% HA MET 96 - HN PHE 16 28.64 +/- 1.87 0.001% * 0.4533% (0.36 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.214, support = 0.0194, residual support = 0.0194: HA THR 10 - HN PHE 16 6.07 +/- 0.60 98.469% * 14.1873% (0.22 0.02 0.02) = 96.991% kept HA ASP- 83 - HN PHE 16 13.87 +/- 0.65 0.792% * 30.5392% (0.48 0.02 0.02) = 1.679% HA ILE 79 - HN PHE 16 14.07 +/- 0.91 0.647% * 25.3390% (0.39 0.02 0.02) = 1.139% HA ASP- 54 - HN PHE 16 19.76 +/- 1.25 0.092% * 29.9345% (0.47 0.02 0.02) = 0.190% Distance limit 5.50 A violated in 14 structures by 0.66 A, eliminated. Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 4.53, residual support = 47.7: O HB VAL 82 - HN VAL 82 2.91 +/- 0.43 95.357% * 97.6574% (0.88 4.53 47.75) = 99.989% kept QB LYS+ 32 - HN VAL 82 6.07 +/- 0.27 1.544% * 0.4315% (0.88 0.02 0.02) = 0.007% HB2 LEU 35 - HN VAL 82 6.17 +/- 0.54 1.856% * 0.0862% (0.18 0.02 0.28) = 0.002% HG LEU 35 - HN VAL 82 7.28 +/- 1.07 0.912% * 0.0862% (0.18 0.02 0.28) = 0.001% QB GLU- 60 - HN VAL 82 8.56 +/- 0.75 0.173% * 0.1952% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN VAL 82 9.28 +/- 0.41 0.117% * 0.2465% (0.50 0.02 0.02) = 0.000% HB2 LEU 50 - HN VAL 82 12.20 +/- 0.37 0.021% * 0.2991% (0.61 0.02 0.02) = 0.000% HG3 PRO 17 - HN VAL 82 15.24 +/- 1.02 0.007% * 0.4267% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 82 13.94 +/- 0.67 0.009% * 0.3161% (0.64 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 82 17.64 +/- 1.90 0.003% * 0.0762% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 21.05 +/- 0.33 0.001% * 0.1790% (0.36 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.678, support = 4.42, residual support = 47.7: QG1 VAL 82 - HN VAL 82 2.62 +/- 0.54 98.512% * 96.0240% (0.68 4.42 47.75) = 99.981% kept QG2 THR 10 - HN VAL 82 6.74 +/- 0.27 0.520% * 3.1556% (0.25 0.39 0.02) = 0.017% QD1 ILE 79 - HN VAL 82 7.51 +/- 0.46 0.361% * 0.1756% (0.27 0.02 0.02) = 0.001% QD1 LEU 31 - HN VAL 82 7.11 +/- 0.53 0.461% * 0.0996% (0.16 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 82 9.26 +/- 0.82 0.116% * 0.1756% (0.27 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 82 11.35 +/- 0.32 0.028% * 0.1940% (0.30 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 82 18.74 +/- 0.25 0.001% * 0.1756% (0.27 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.02 A, kept. Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.76, residual support = 20.8: O HA ALA 81 - HN VAL 82 2.21 +/- 0.03 99.989% * 99.1878% (0.88 3.76 20.81) = 100.000% kept HA LEU 50 - HN VAL 82 10.18 +/- 0.27 0.011% * 0.3862% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN VAL 82 16.41 +/- 0.34 0.001% * 0.4259% (0.71 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 2.73, residual support = 20.8: QB ALA 81 - HN VAL 82 3.25 +/- 0.15 98.130% * 87.1266% (0.88 2.74 20.81) = 99.805% kept QG2 THR 10 - HN VAL 82 6.74 +/- 0.27 1.384% * 11.9671% (0.86 0.39 0.02) = 0.193% HG3 LYS+ 32 - HN VAL 82 8.52 +/- 0.66 0.375% * 0.1787% (0.25 0.02 0.02) = 0.001% HB3 LEU 50 - HN VAL 82 11.04 +/- 0.36 0.068% * 0.3638% (0.50 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 82 11.86 +/- 0.31 0.043% * 0.3638% (0.50 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 9.1, residual support = 45.5: T HN ARG+ 47 - HN VAL 82 2.15 +/- 0.17 100.000% *100.0000% (0.87 9.10 45.53) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 3.74, residual support = 47.7: O HA VAL 82 - HN VAL 82 2.91 +/- 0.03 99.983% * 98.1568% (0.89 3.74 47.75) = 100.000% kept HA SER 95 - HN VAL 82 15.39 +/- 0.96 0.005% * 0.3611% (0.61 0.02 0.02) = 0.000% HA ASP- 55 - HN VAL 82 15.52 +/- 0.35 0.004% * 0.3817% (0.64 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 82 15.51 +/- 0.37 0.004% * 0.3817% (0.64 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 17.94 +/- 0.30 0.002% * 0.2559% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 19.44 +/- 0.28 0.001% * 0.0811% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 44.38 +/- 8.49 0.000% * 0.2357% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 49.42 +/- 9.82 0.000% * 0.1461% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 740 (0.86, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.522, support = 2.19, residual support = 4.75: QG2 VAL 84 - HN VAL 82 3.95 +/- 0.13 60.028% * 23.3159% (0.43 1.91 5.75) = 51.380% kept QG2 VAL 39 - HN VAL 82 4.65 +/- 0.46 25.391% * 47.5445% (0.64 2.61 4.05) = 44.316% kept QG2 ILE 79 - HN VAL 82 5.96 +/- 0.09 5.150% * 18.6784% (0.40 1.66 0.02) = 3.531% kept QG2 THR 10 - HN VAL 82 6.74 +/- 0.27 2.517% * 7.2563% (0.66 0.39 0.02) = 0.670% QG1 VAL 84 - HN VAL 82 6.43 +/- 0.16 3.248% * 0.4025% (0.71 0.02 5.75) = 0.048% QG2 ILE 9 - HN VAL 82 6.98 +/- 0.64 2.295% * 0.3841% (0.68 0.02 0.02) = 0.032% QD1 ILE 9 - HN VAL 82 8.18 +/- 0.49 0.823% * 0.4360% (0.77 0.02 0.02) = 0.013% QD2 LEU 37 - HN VAL 82 9.82 +/- 0.49 0.264% * 0.5015% (0.89 0.02 0.02) = 0.005% QD1 LEU 50 - HN VAL 82 11.74 +/- 0.26 0.090% * 0.4198% (0.74 0.02 0.02) = 0.001% QD1 LEU 7 - HN VAL 82 11.29 +/- 0.61 0.117% * 0.3049% (0.54 0.02 0.02) = 0.001% QD1 LEU 68 - HN VAL 82 12.39 +/- 0.34 0.064% * 0.5015% (0.89 0.02 0.02) = 0.001% HG LEU 71 - HN VAL 82 16.01 +/- 0.32 0.014% * 0.1551% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 82 47.95 +/- 8.45 0.000% * 0.0995% (0.18 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 2.7, residual support = 10.7: HG3 MET 46 - HN VAL 82 4.64 +/- 0.27 92.343% * 94.3898% (0.89 2.70 10.67) = 99.952% kept HG3 GLU- 60 - HN VAL 82 8.08 +/- 0.54 3.874% * 0.6465% (0.82 0.02 0.02) = 0.029% HB ILE 79 - HN VAL 82 9.36 +/- 0.13 1.426% * 0.4248% (0.54 0.02 0.02) = 0.007% HB ILE 9 - HN VAL 82 10.53 +/- 0.65 0.768% * 0.6625% (0.84 0.02 0.02) = 0.006% QB MET 18 - HN VAL 82 10.01 +/- 0.45 0.981% * 0.3140% (0.40 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN VAL 82 12.61 +/- 0.52 0.244% * 0.6988% (0.89 0.02 0.02) = 0.002% HB3 MET 26 - HN VAL 82 16.09 +/- 0.49 0.057% * 0.4248% (0.54 0.02 0.02) = 0.000% QG MET 96 - HN VAL 82 15.28 +/- 2.46 0.135% * 0.1746% (0.22 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 82 16.65 +/- 0.52 0.045% * 0.5086% (0.64 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 82 19.56 +/- 3.10 0.027% * 0.4248% (0.54 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 82 15.80 +/- 0.86 0.064% * 0.1386% (0.18 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 82 18.74 +/- 2.33 0.030% * 0.2162% (0.27 0.02 0.02) = 0.000% QG MET 102 - HN VAL 82 25.35 +/- 3.39 0.006% * 0.6075% (0.77 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 82 56.90 +/-10.40 0.000% * 0.3685% (0.47 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.597, support = 2.62, residual support = 10.2: HA MET 46 - HN VAL 82 4.08 +/- 0.18 72.284% * 88.6390% (0.61 2.72 10.67) = 95.316% kept HA THR 11 - HN VAL 82 4.81 +/- 0.21 27.716% * 11.3610% (0.33 0.64 0.02) = 4.684% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.873, support = 3.31, residual support = 44.0: HG2 ARG+ 47 - HN VAL 82 5.30 +/- 0.20 86.271% * 75.0675% (0.89 3.38 45.53) = 96.145% kept HB3 GLN 49 - HN VAL 82 7.70 +/- 0.78 11.544% * 22.4310% (0.57 1.56 4.47) = 3.844% kept HG3 LYS+ 34 - HN VAL 82 12.09 +/- 0.70 0.652% * 0.3988% (0.80 0.02 0.02) = 0.004% HB2 LEU 57 - HN VAL 82 13.14 +/- 0.68 0.392% * 0.4359% (0.87 0.02 0.02) = 0.003% QD LYS+ 58 - HN VAL 82 14.15 +/- 0.75 0.247% * 0.4408% (0.88 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 82 13.24 +/- 0.46 0.360% * 0.1939% (0.39 0.02 0.02) = 0.001% HB3 LEU 37 - HN VAL 82 13.41 +/- 0.74 0.361% * 0.1517% (0.30 0.02 0.02) = 0.001% QD LYS+ 66 - HN VAL 82 15.47 +/- 0.58 0.142% * 0.2697% (0.54 0.02 0.02) = 0.001% QD LYS+ 69 - HN VAL 82 19.98 +/- 0.42 0.030% * 0.1669% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 82 53.30 +/-10.33 0.000% * 0.4437% (0.89 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.04 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.405, support = 2.09, residual support = 10.2: HG12 ILE 48 - HN VAL 82 6.12 +/- 0.51 36.289% * 53.2734% (0.25 3.16 17.87) = 56.199% kept HB3 LEU 35 - HN VAL 82 6.01 +/- 0.65 41.002% * 32.9298% (0.64 0.75 0.28) = 39.249% kept QG2 THR 10 - HN VAL 82 6.74 +/- 0.27 19.311% * 8.0082% (0.30 0.39 0.02) = 4.496% kept HG2 LYS+ 20 - HN VAL 82 12.12 +/- 0.60 0.545% * 1.2099% (0.89 0.02 0.02) = 0.019% HB3 LEU 28 - HN VAL 82 11.07 +/- 1.12 1.113% * 0.4136% (0.30 0.02 0.02) = 0.013% HB2 LYS+ 20 - HN VAL 82 12.10 +/- 0.46 0.543% * 0.4136% (0.30 0.02 0.02) = 0.007% QG LYS+ 92 - HN VAL 82 11.95 +/- 1.06 0.701% * 0.3024% (0.22 0.02 0.02) = 0.006% HB3 LYS+ 58 - HN VAL 82 13.24 +/- 0.46 0.326% * 0.5957% (0.44 0.02 0.02) = 0.006% HG3 LYS+ 58 - HN VAL 82 15.47 +/- 0.40 0.126% * 1.1886% (0.87 0.02 0.02) = 0.004% HB3 LYS+ 21 - HN VAL 82 18.27 +/- 0.42 0.045% * 0.7844% (0.57 0.02 0.02) = 0.001% QG LYS+ 120 - HN VAL 82 67.45 +/-11.43 0.000% * 0.8805% (0.64 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.01 A, kept. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 0.02, residual support = 0.02: HN LYS+ 32 - HN VAL 82 9.34 +/- 0.41 92.227% * 59.6015% (0.54 0.02 0.02) = 94.596% kept HN LYS+ 20 - HN VAL 82 14.15 +/- 0.45 7.773% * 40.3985% (0.36 0.02 0.02) = 5.404% kept Distance limit 4.75 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.38, residual support = 26.8: O HB3 ASP- 55 - HN ASP- 55 3.89 +/- 0.05 99.997% * 99.1906% (0.46 3.38 26.83) = 100.000% kept HG3 MET 26 - HN ASP- 55 22.00 +/- 0.52 0.003% * 0.8094% (0.63 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 3.38, residual support = 26.8: O HA ASP- 55 - HN ASP- 55 2.17 +/- 0.01 99.996% * 96.0699% (0.66 3.38 26.83) = 100.000% kept HA ASP- 75 - HN ASP- 55 12.22 +/- 0.36 0.003% * 0.7030% (0.82 0.02 0.02) = 0.000% HA LYS+ 69 - HN ASP- 55 16.82 +/- 0.39 0.000% * 0.6861% (0.80 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 18.09 +/- 0.58 0.000% * 0.2535% (0.30 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 22.57 +/- 0.41 0.000% * 0.5951% (0.69 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 55 23.78 +/- 0.21 0.000% * 0.6447% (0.75 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 55 25.12 +/- 0.83 0.000% * 0.5951% (0.69 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 22.20 +/- 0.42 0.000% * 0.1471% (0.17 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 25.11 +/- 0.17 0.000% * 0.3055% (0.36 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.5, residual support = 23.3: T HN ASP- 54 - HN ASP- 55 2.40 +/- 0.07 99.999% * 99.1780% (0.87 7.50 23.32) = 100.000% kept T HN LEU 71 - HN ASP- 55 17.47 +/- 0.26 0.001% * 0.1711% (0.56 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 22.54 +/- 0.25 0.000% * 0.2209% (0.72 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 20.48 +/- 0.41 0.000% * 0.0816% (0.27 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 55 22.36 +/- 1.27 0.000% * 0.0993% (0.33 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 25.65 +/- 0.47 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 47.78 +/- 6.39 0.000% * 0.1087% (0.36 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 65.71 +/-11.83 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 78.45 +/-14.30 0.000% * 0.0358% (0.12 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 3.92, residual support = 23.3: O HA ASP- 54 - HN ASP- 55 2.85 +/- 0.03 99.952% * 97.0568% (0.39 3.92 23.32) = 100.000% kept HA ILE 79 - HN ASP- 55 10.64 +/- 0.24 0.037% * 0.7145% (0.56 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 55 14.00 +/- 0.81 0.008% * 1.0448% (0.82 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 55 16.65 +/- 0.68 0.003% * 0.9905% (0.78 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 55 21.84 +/- 0.40 0.000% * 0.1934% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.28, residual support = 17.4: HA2 GLY 53 - HN ASP- 55 4.85 +/- 0.10 99.995% * 99.7120% (0.78 3.28 17.37) = 100.000% kept HA2 GLY 40 - HN ASP- 55 25.80 +/- 0.49 0.004% * 0.1692% (0.22 0.02 0.02) = 0.000% HA2 GLY 108 - HN ASP- 55 53.26 +/- 8.20 0.000% * 0.1188% (0.15 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.4: HA1 GLY 53 - HN ASP- 55 4.65 +/- 0.07 99.999% * 98.9781% (0.87 3.08 17.37) = 100.000% kept HA VAL 97 - HN ASP- 55 30.11 +/- 1.30 0.001% * 0.6313% (0.85 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 55 66.55 +/-12.23 0.000% * 0.3906% (0.53 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 753 (2.94, 8.28, 118.51 ppm): 11 chemical-shift based assignments, quality = 0.422, support = 3.69, residual support = 26.8: O HB2 ASP- 55 - HN ASP- 55 3.15 +/- 0.04 97.551% * 93.5902% (0.42 3.70 26.83) = 99.976% kept HB2 PHE 51 - HN ASP- 55 6.06 +/- 0.08 1.928% * 0.8691% (0.72 0.02 5.56) = 0.018% HE3 LYS+ 58 - HN ASP- 55 8.44 +/- 0.99 0.492% * 1.0199% (0.85 0.02 0.02) = 0.005% HD3 ARG+ 74 - HN ASP- 55 13.36 +/- 1.40 0.022% * 0.2059% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 55 18.54 +/- 1.26 0.003% * 0.5474% (0.46 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 55 20.41 +/- 0.61 0.001% * 0.6311% (0.53 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 55 20.34 +/- 0.26 0.001% * 0.4278% (0.36 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 55 20.86 +/- 0.28 0.001% * 0.4278% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 55 25.35 +/- 0.67 0.000% * 1.0199% (0.85 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 55 22.75 +/- 0.42 0.001% * 0.4278% (0.36 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 55 51.61 +/- 7.21 0.000% * 0.8332% (0.69 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 4.61, residual support = 17.4: T HN GLY 53 - HN ASP- 55 4.21 +/- 0.11 99.999% * 99.9010% (0.75 4.61 17.37) = 100.000% kept HN VAL 97 - HN ASP- 55 29.04 +/- 1.18 0.001% * 0.0990% (0.17 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.926, support = 6.1, residual support = 57.2: O HB3 LYS+ 69 - HN LYS+ 69 2.62 +/- 0.34 88.141% * 51.6406% (0.93 6.10 57.21) = 89.334% kept QD LYS+ 69 - HN LYS+ 69 3.99 +/- 0.27 11.399% * 47.6694% (0.86 6.14 57.21) = 10.665% kept HG2 LYS+ 66 - HN LYS+ 69 6.73 +/- 0.39 0.375% * 0.0942% (0.52 0.02 0.02) = 0.001% HG LEU 61 - HN LYS+ 69 9.45 +/- 0.87 0.053% * 0.1553% (0.86 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 69 11.32 +/- 1.24 0.017% * 0.0354% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 69 13.57 +/- 0.25 0.005% * 0.1075% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 69 13.14 +/- 0.84 0.007% * 0.0611% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 69 15.52 +/- 0.68 0.002% * 0.1553% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 18.96 +/- 0.63 0.001% * 0.0314% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 61.60 +/-11.57 0.000% * 0.0498% (0.27 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.89, 8.45, 118.33 ppm): 11 chemical-shift based assignments, quality = 0.275, support = 5.84, residual support = 57.2: O HB2 LYS+ 69 - HN LYS+ 69 2.39 +/- 0.18 99.536% * 92.7859% (0.27 5.84 57.21) = 99.995% kept HG3 GLU- 3 - HN LYS+ 69 6.44 +/- 0.62 0.357% * 1.1206% (0.97 0.02 0.02) = 0.004% HB2 LYS+ 66 - HN LYS+ 69 8.06 +/- 0.58 0.099% * 0.6472% (0.56 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN LYS+ 69 14.76 +/- 0.36 0.002% * 0.9154% (0.79 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 69 17.31 +/- 3.06 0.001% * 0.6472% (0.56 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 69 15.88 +/- 0.96 0.001% * 0.5125% (0.44 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 69 22.04 +/- 4.67 0.001% * 1.0553% (0.91 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 69 14.91 +/- 0.29 0.002% * 0.2851% (0.25 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 69 20.84 +/- 0.70 0.000% * 0.9154% (0.79 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 69 20.89 +/- 0.52 0.000% * 0.8301% (0.72 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 69 19.35 +/- 0.34 0.000% * 0.2851% (0.25 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 5.94, residual support = 55.7: O HA LYS+ 69 - HN LYS+ 69 2.77 +/- 0.02 86.426% * 70.2897% (0.95 6.03 57.21) = 94.218% kept HB2 SER 67 - HN LYS+ 69 3.96 +/- 0.42 13.006% * 28.6566% (0.52 4.51 31.46) = 5.780% kept HA LYS+ 66 - HN LYS+ 69 7.67 +/- 0.15 0.195% * 0.2395% (0.98 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 69 7.33 +/- 0.34 0.267% * 0.0423% (0.17 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 69 9.14 +/- 0.50 0.071% * 0.1466% (0.60 0.02 0.02) = 0.000% HA ALA 65 - HN LYS+ 69 11.02 +/- 0.13 0.022% * 0.1935% (0.79 0.02 0.02) = 0.000% HA ASN 29 - HN LYS+ 69 13.00 +/- 0.39 0.008% * 0.2417% (0.99 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 69 14.93 +/- 0.44 0.004% * 0.0994% (0.41 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 69 18.80 +/- 0.27 0.001% * 0.0907% (0.37 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 5.89, residual support = 29.8: QE TYR 5 - HN LYS+ 69 2.91 +/- 0.22 100.000% *100.0000% (0.89 5.89 29.76) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.893, support = 0.0199, residual support = 0.0199: HG3 LYS+ 66 - HN LYS+ 69 5.48 +/- 0.27 90.786% * 17.7827% (0.91 0.02 0.02) = 93.129% kept HB2 ARG+ 74 - HN LYS+ 69 8.74 +/- 0.35 5.850% * 10.1351% (0.52 0.02 0.02) = 3.420% kept QB ALA 65 - HN LYS+ 69 10.00 +/- 0.13 2.557% * 18.5909% (0.95 0.02 0.02) = 2.743% kept HB3 LYS+ 58 - HN LYS+ 69 13.57 +/- 0.25 0.408% * 18.2613% (0.94 0.02 0.02) = 0.430% HG2 LYS+ 58 - HN LYS+ 69 14.62 +/- 0.60 0.267% * 15.4252% (0.79 0.02 0.02) = 0.238% QB ALA 13 - HN LYS+ 69 21.26 +/- 0.35 0.028% * 13.2324% (0.68 0.02 0.02) = 0.021% QG2 THR 10 - HN LYS+ 69 17.11 +/- 0.29 0.103% * 3.1987% (0.16 0.02 0.02) = 0.019% QG LYS+ 119 - HN LYS+ 69 62.92 +/-11.64 0.000% * 3.3737% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 20 structures by 1.07 A, eliminated. Peak unassigned. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.62, residual support = 39.5: HA ALA 24 - HN LYS+ 69 3.06 +/- 0.10 97.084% * 99.4442% (0.95 6.62 39.52) = 99.996% kept HA2 GLY 25 - HN LYS+ 69 5.53 +/- 0.15 2.904% * 0.1168% (0.37 0.02 5.76) = 0.004% HA LYS+ 32 - HN LYS+ 69 13.92 +/- 0.36 0.011% * 0.1515% (0.48 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 69 24.85 +/- 0.86 0.000% * 0.2874% (0.91 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 7.08, residual support = 42.3: HB3 LEU 68 - HN LYS+ 69 3.32 +/- 0.53 98.691% * 98.5982% (0.95 7.08 42.26) = 99.998% kept QG2 THR 2 - HN LYS+ 69 9.59 +/- 1.12 0.433% * 0.2504% (0.86 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LYS+ 69 8.31 +/- 0.75 0.822% * 0.0571% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 69 13.86 +/- 0.22 0.026% * 0.2096% (0.72 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 69 16.32 +/- 0.49 0.009% * 0.2785% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 17.11 +/- 0.29 0.007% * 0.2463% (0.84 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 69 20.04 +/- 1.20 0.003% * 0.2588% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 69 16.84 +/- 0.20 0.008% * 0.0505% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 69 39.70 +/- 8.70 0.000% * 0.0505% (0.17 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 763 (0.62, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 5.79, residual support = 39.5: QB ALA 24 - HN LYS+ 69 2.89 +/- 0.09 99.753% * 99.4828% (0.99 5.79 39.52) = 99.999% kept QG1 VAL 4 - HN LYS+ 69 8.14 +/- 0.14 0.201% * 0.2983% (0.86 0.02 0.02) = 0.001% QD1 LEU 35 - HN LYS+ 69 11.45 +/- 0.28 0.026% * 0.1061% (0.30 0.02 0.02) = 0.000% QD1 ILE 48 - HN LYS+ 69 12.35 +/- 0.39 0.017% * 0.0531% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 17.11 +/- 0.29 0.002% * 0.0597% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.89, support = 7.14, residual support = 40.2: QD1 LEU 68 - HN LYS+ 69 4.65 +/- 0.15 62.835% * 86.2119% (0.93 7.28 42.26) = 93.933% kept HG LEU 71 - HN LYS+ 69 5.30 +/- 0.13 28.903% * 12.0485% (0.20 4.87 9.07) = 6.039% kept QD1 LEU 7 - HN LYS+ 69 7.16 +/- 0.23 4.721% * 0.1912% (0.76 0.02 0.02) = 0.016% QD1 LEU 50 - HN LYS+ 69 7.88 +/- 0.33 2.691% * 0.2367% (0.93 0.02 0.02) = 0.011% QD1 ILE 9 - HN LYS+ 69 11.92 +/- 0.34 0.223% * 0.1817% (0.72 0.02 0.02) = 0.001% QG2 ILE 79 - HN LYS+ 69 10.59 +/- 0.25 0.450% * 0.0772% (0.30 0.02 0.02) = 0.001% QD2 LEU 37 - HN LYS+ 69 15.67 +/- 0.73 0.044% * 0.2453% (0.97 0.02 0.02) = 0.000% QG2 ILE 9 - HN LYS+ 69 15.00 +/- 0.43 0.056% * 0.1518% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 17.11 +/- 0.29 0.025% * 0.1896% (0.75 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 69 18.89 +/- 0.27 0.014% * 0.1619% (0.64 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 69 18.71 +/- 0.42 0.015% * 0.1417% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 69 17.39 +/- 0.39 0.023% * 0.0854% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 69 46.55 +/- 8.92 0.000% * 0.0772% (0.30 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.901, support = 7.72, residual support = 42.3: HB2 LEU 68 - HN LYS+ 69 3.17 +/- 0.52 79.581% * 44.8672% (0.89 7.52 42.26) = 78.211% kept HG LEU 68 - HN LYS+ 69 4.50 +/- 0.58 18.351% * 54.1946% (0.95 8.44 42.26) = 21.784% kept HG2 GLU- 3 - HN LYS+ 69 7.09 +/- 0.87 1.208% * 0.1319% (0.98 0.02 0.02) = 0.003% HB2 MET 26 - HN LYS+ 69 7.32 +/- 0.55 0.681% * 0.1284% (0.95 0.02 0.02) = 0.002% HG2 PRO 23 - HN LYS+ 69 9.27 +/- 0.11 0.138% * 0.0411% (0.30 0.02 0.02) = 0.000% QG GLU- 98 - HN LYS+ 69 17.81 +/- 3.80 0.009% * 0.0966% (0.72 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 69 13.11 +/- 0.23 0.018% * 0.0233% (0.17 0.02 0.02) = 0.000% QG GLU- 101 - HN LYS+ 69 21.75 +/- 4.71 0.004% * 0.1066% (0.79 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 69 18.94 +/- 0.38 0.002% * 0.1194% (0.89 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 69 21.60 +/- 0.70 0.001% * 0.1284% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LYS+ 69 21.27 +/- 0.70 0.001% * 0.0966% (0.72 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LYS+ 69 19.10 +/- 0.56 0.002% * 0.0454% (0.34 0.02 0.02) = 0.000% HG2 GLN 49 - HN LYS+ 69 16.84 +/- 0.28 0.004% * 0.0205% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 5.97, residual support = 34.4: HB3 SER 67 - HN LYS+ 69 2.78 +/- 0.71 79.867% * 39.3547% (0.99 5.19 31.46) = 72.325% kept O HA LEU 68 - HN LYS+ 69 3.60 +/- 0.02 20.116% * 59.7879% (0.97 8.04 42.26) = 27.675% kept QB SER 95 - HN LYS+ 69 12.13 +/- 0.29 0.013% * 0.1268% (0.83 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 69 16.54 +/- 0.26 0.002% * 0.0799% (0.52 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 69 22.42 +/- 0.42 0.000% * 0.1361% (0.89 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 69 23.67 +/- 0.28 0.000% * 0.1488% (0.97 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 21.51 +/- 0.37 0.000% * 0.0681% (0.44 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 69 24.56 +/- 0.40 0.000% * 0.1268% (0.83 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 69 40.81 +/- 8.46 0.000% * 0.1505% (0.98 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 24.81 +/- 0.79 0.000% * 0.0205% (0.13 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.678, support = 5.25, residual support = 54.8: HB2 ASP- 70 - HN LYS+ 69 4.64 +/- 0.16 90.810% * 97.2437% (0.68 5.25 54.86) = 99.952% kept HD3 ARG+ 74 - HN LYS+ 69 8.01 +/- 1.57 6.791% * 0.4977% (0.91 0.02 0.02) = 0.038% HB2 ASP- 63 - HN LYS+ 69 9.39 +/- 0.31 1.329% * 0.3703% (0.68 0.02 0.02) = 0.006% HB2 ASP- 30 - HN LYS+ 69 9.89 +/- 0.24 0.986% * 0.3703% (0.68 0.02 0.02) = 0.004% HE3 LYS+ 33 - HN LYS+ 69 15.70 +/- 0.46 0.063% * 0.5285% (0.97 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 69 21.71 +/- 0.34 0.009% * 0.5344% (0.98 0.02 0.02) = 0.000% HB3 TYR 100 - HN LYS+ 69 24.21 +/- 4.22 0.011% * 0.1499% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 69 27.11 +/- 0.46 0.002% * 0.3052% (0.56 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 1.17, residual support = 5.76: HA1 GLY 25 - HN LYS+ 69 4.08 +/- 0.17 99.995% * 95.4206% (0.93 1.17 5.76) = 100.000% kept HB2 SER 45 - HN LYS+ 69 23.40 +/- 0.35 0.003% * 1.1809% (0.68 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 69 36.06 +/- 7.42 0.001% * 1.3766% (0.79 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 69 36.01 +/- 7.84 0.001% * 0.6452% (0.37 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 69 72.70 +/-13.30 0.000% * 1.3766% (0.79 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.58, residual support = 19.3: O HA ALA 65 - HN ALA 65 2.91 +/- 0.07 89.372% * 47.5885% (0.40 3.55 18.23) = 91.545% kept HA LYS+ 66 - HN ALA 65 4.38 +/- 0.12 7.648% * 51.3164% (0.40 3.83 31.34) = 8.447% kept HA SER 95 - HN ALA 65 5.51 +/- 0.43 2.248% * 0.0807% (0.12 0.02 5.08) = 0.004% HA ASN 29 - HN ALA 65 6.93 +/- 0.46 0.522% * 0.2801% (0.42 0.02 36.64) = 0.003% HB2 SER 67 - HN ALA 65 8.22 +/- 0.34 0.178% * 0.1994% (0.30 0.02 0.02) = 0.001% HA LYS+ 69 - HN ALA 65 11.32 +/- 0.18 0.026% * 0.2518% (0.38 0.02 0.02) = 0.000% HA VAL 4 - HN ALA 65 15.28 +/- 0.41 0.004% * 0.0807% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN ALA 65 16.67 +/- 0.54 0.003% * 0.1301% (0.20 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 22.09 +/- 0.15 0.000% * 0.0724% (0.11 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 6.79, residual support = 31.3: HN LYS+ 66 - HN ALA 65 1.73 +/- 0.14 100.000% * 99.8532% (0.41 6.79 31.34) = 100.000% kept HD22 ASN 12 - HN ALA 65 20.24 +/- 0.78 0.000% * 0.0692% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HN ALA 65 22.98 +/- 0.90 0.000% * 0.0775% (0.11 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.381, support = 4.94, residual support = 30.1: O HA1 GLY 64 - HN ALA 65 3.05 +/- 0.37 77.627% * 83.1880% (0.39 5.08 31.38) = 94.977% kept QB SER 95 - HN ALA 65 3.86 +/- 0.19 22.143% * 15.4235% (0.16 2.25 5.08) = 5.023% kept HB3 SER 67 - HN ALA 65 8.51 +/- 0.33 0.181% * 0.0494% (0.06 0.02 0.02) = 0.000% HA LEU 31 - HN ALA 65 10.57 +/- 0.51 0.046% * 0.0911% (0.11 0.02 0.02) = 0.000% QB SER 103 - HN ALA 65 21.67 +/- 3.18 0.002% * 0.3621% (0.43 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 20.54 +/- 0.33 0.001% * 0.1371% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HN ALA 65 20.47 +/- 0.40 0.001% * 0.1127% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - HN ALA 65 27.16 +/- 0.66 0.000% * 0.3653% (0.44 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 45.26 +/- 7.66 0.000% * 0.2068% (0.25 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 65 37.51 +/- 5.51 0.000% * 0.0640% (0.08 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 3.68, residual support = 18.2: O QB ALA 65 - HN ALA 65 2.55 +/- 0.16 95.893% * 97.7168% (0.39 3.68 18.23) = 99.992% kept HG3 LYS+ 66 - HN ALA 65 5.11 +/- 0.28 1.715% * 0.3114% (0.23 0.02 31.34) = 0.006% HG LEU 28 - HN ALA 65 5.07 +/- 0.79 2.386% * 0.0801% (0.06 0.02 4.27) = 0.002% HB3 LYS+ 58 - HN ALA 65 15.29 +/- 0.21 0.002% * 0.5389% (0.40 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 65 16.07 +/- 0.30 0.002% * 0.5463% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 65 16.92 +/- 0.40 0.001% * 0.2221% (0.16 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 65 17.35 +/- 0.29 0.001% * 0.1084% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 19.25 +/- 0.40 0.001% * 0.1646% (0.12 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 61.27 +/- 9.74 0.000% * 0.3114% (0.23 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 5.09, residual support = 31.4: O HA2 GLY 64 - HN ALA 65 3.44 +/- 0.25 100.000% *100.0000% (0.44 5.09 31.38) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.367, support = 6.54, residual support = 17.6: HA ASP- 63 - HN ALA 65 4.05 +/- 0.47 75.065% * 86.1198% (0.38 6.71 18.48) = 95.098% kept HA SER 27 - HN ALA 65 4.98 +/- 0.45 24.929% * 13.3683% (0.12 3.25 0.49) = 4.902% kept HA ASP- 52 - HN ALA 65 19.95 +/- 0.18 0.005% * 0.2857% (0.42 0.02 0.02) = 0.000% HA ASN 88 - HN ALA 65 22.86 +/- 0.57 0.002% * 0.2262% (0.33 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.266, support = 2.96, residual support = 31.3: HG2 LYS+ 66 - HN ALA 65 3.49 +/- 0.28 98.785% * 94.7110% (0.27 2.96 31.34) = 99.988% kept HG LEU 61 - HN ALA 65 7.96 +/- 0.81 0.874% * 0.9740% (0.40 0.02 0.02) = 0.009% QD LYS+ 69 - HN ALA 65 10.43 +/- 0.64 0.163% * 0.8448% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 69 - HN ALA 65 11.90 +/- 0.43 0.067% * 1.0342% (0.43 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN ALA 65 12.64 +/- 1.26 0.057% * 0.2933% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 65 15.29 +/- 0.21 0.015% * 0.6461% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 65 17.91 +/- 0.87 0.006% * 0.9740% (0.40 0.02 0.02) = 0.000% QD LYS+ 58 - HN ALA 65 13.72 +/- 1.16 0.032% * 0.1628% (0.07 0.02 0.02) = 0.000% QD LYS+ 118 - HN ALA 65 59.87 +/- 9.41 0.000% * 0.3599% (0.15 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 7.99, 118.10 ppm): 13 chemical-shift based assignments, quality = 0.301, support = 5.74, residual support = 18.5: HB2 ASP- 63 - HN ALA 65 2.81 +/- 0.63 97.862% * 96.9528% (0.30 5.74 18.48) = 99.993% kept HB2 ASP- 70 - HN ALA 65 7.48 +/- 0.40 1.023% * 0.3376% (0.30 0.02 0.02) = 0.004% HB2 ASP- 30 - HN ALA 65 8.22 +/- 0.69 0.529% * 0.3376% (0.30 0.02 0.02) = 0.002% HG2 MET 26 - HN ALA 65 8.91 +/- 0.86 0.380% * 0.1677% (0.15 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ALA 65 11.01 +/- 0.75 0.083% * 0.3936% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ALA 65 10.29 +/- 0.65 0.108% * 0.0758% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ALA 65 16.30 +/- 1.34 0.007% * 0.2021% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ALA 65 17.44 +/- 1.08 0.004% * 0.3936% (0.35 0.02 0.02) = 0.000% HB2 PHE 51 - HN ALA 65 17.88 +/- 0.17 0.003% * 0.2783% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HN ALA 65 28.45 +/- 0.51 0.000% * 0.3936% (0.35 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ALA 65 24.80 +/- 0.15 0.000% * 0.1226% (0.11 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ALA 65 25.34 +/- 0.33 0.000% * 0.0861% (0.08 0.02 0.02) = 0.000% HB3 TYR 107 - HN ALA 65 35.70 +/- 4.63 0.000% * 0.2586% (0.23 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.49, residual support = 31.4: T HN GLY 64 - HN ALA 65 3.14 +/- 0.36 98.218% * 97.2923% (0.38 5.49 31.38) = 99.993% kept HN MET 96 - HN ALA 65 7.16 +/- 0.70 1.047% * 0.4083% (0.44 0.02 0.02) = 0.004% HN LEU 31 - HN ALA 65 7.96 +/- 0.50 0.676% * 0.3410% (0.37 0.02 0.02) = 0.002% HN LYS+ 99 - HN ALA 65 12.98 +/- 2.35 0.056% * 0.4046% (0.43 0.02 0.02) = 0.000% T HN GLY 86 - HN ALA 65 20.90 +/- 0.68 0.001% * 0.3541% (0.38 0.02 0.02) = 0.000% HN GLY 87 - HN ALA 65 21.59 +/- 0.62 0.001% * 0.3661% (0.39 0.02 0.02) = 0.000% HN GLY 108 - HN ALA 65 36.45 +/- 5.10 0.000% * 0.4046% (0.43 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 33.95 +/- 4.60 0.000% * 0.1987% (0.21 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 48.72 +/- 8.28 0.000% * 0.1393% (0.15 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 58.38 +/- 9.49 0.000% * 0.0909% (0.10 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 1.55, residual support = 14.6: HB VAL 43 - HN LEU 35 4.75 +/- 0.76 52.099% * 43.1177% (0.92 1.47 6.20) = 64.204% kept HB VAL 38 - HN LEU 35 4.91 +/- 0.18 40.085% * 25.8381% (0.49 1.67 33.40) = 29.602% kept HB2 LEU 31 - HN LEU 35 6.53 +/- 0.29 7.262% * 29.8107% (0.49 1.92 11.83) = 6.187% kept HB2 LEU 28 - HN LEU 35 9.99 +/- 0.42 0.545% * 0.4376% (0.69 0.02 0.02) = 0.007% HG3 GLN 56 - HN LEU 35 22.22 +/- 0.76 0.005% * 0.5101% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 35 21.70 +/- 0.39 0.005% * 0.2856% (0.45 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.08 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 10.0, residual support = 94.9: T HN LYS+ 34 - HN LEU 35 2.26 +/- 0.10 46.784% * 81.6578% (0.69 10.00 98.09) = 79.649% kept T HN GLU- 36 - HN LEU 35 2.21 +/- 0.06 53.216% * 18.3422% (0.15 10.00 82.47) = 20.351% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.82, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 8.58, residual support = 241.0: O HB2 LEU 35 - HN LEU 35 3.02 +/- 0.68 49.521% * 51.2928% (1.00 8.80 240.98) = 55.339% kept HG LEU 35 - HN LEU 35 3.35 +/- 0.77 42.351% * 48.3965% (1.00 8.30 240.98) = 44.654% kept HG2 LYS+ 32 - HN LEU 35 5.22 +/- 0.14 1.616% * 0.0891% (0.76 0.02 52.36) = 0.003% QB LYS+ 32 - HN LEU 35 4.14 +/- 0.12 5.951% * 0.0180% (0.15 0.02 52.36) = 0.002% HB3 MET 46 - HN LEU 35 6.18 +/- 0.30 0.540% * 0.1103% (0.95 0.02 0.02) = 0.001% HB VAL 82 - HN LEU 35 10.87 +/- 0.57 0.018% * 0.0180% (0.15 0.02 0.28) = 0.000% HB2 LEU 50 - HN LEU 35 14.82 +/- 0.32 0.003% * 0.0754% (0.65 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 9.23, residual support = 240.9: QD2 LEU 35 - HN LEU 35 3.95 +/- 0.19 92.292% * 96.0723% (0.25 9.23 240.98) = 99.972% kept QD1 ILE 79 - HN LEU 35 8.18 +/- 0.28 1.248% * 0.7707% (0.92 0.02 0.02) = 0.011% QG2 ILE 48 - HN LEU 35 6.43 +/- 0.21 5.207% * 0.1652% (0.20 0.02 0.02) = 0.010% QG2 VAL 73 - HN LEU 35 9.69 +/- 0.33 0.446% * 0.7487% (0.90 0.02 0.02) = 0.004% QG1 VAL 82 - HN LEU 35 9.75 +/- 0.55 0.443% * 0.4064% (0.49 0.02 0.28) = 0.002% QG2 THR 10 - HN LEU 35 10.54 +/- 0.47 0.277% * 0.2954% (0.35 0.02 4.36) = 0.001% QG2 VAL 4 - HN LEU 35 13.79 +/- 0.28 0.053% * 0.7707% (0.92 0.02 0.02) = 0.000% QD1 LEU 57 - HN LEU 35 14.96 +/- 0.52 0.033% * 0.7707% (0.92 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 8.34, residual support = 52.4: HA LYS+ 32 - HN LEU 35 2.85 +/- 0.12 99.991% * 99.6901% (1.00 8.34 52.36) = 100.000% kept HA ALA 24 - HN LEU 35 14.13 +/- 0.25 0.007% * 0.1453% (0.61 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 35 16.81 +/- 0.46 0.002% * 0.1646% (0.69 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 9.88, residual support = 98.1: O HA LYS+ 34 - HN LEU 35 3.46 +/- 0.02 99.993% * 99.5534% (1.00 9.88 98.09) = 100.000% kept HA1 GLY 72 - HN LEU 35 17.37 +/- 0.41 0.006% * 0.0756% (0.38 0.02 0.02) = 0.000% HA THR 106 - HN LEU 35 32.37 +/- 6.32 0.001% * 0.0756% (0.38 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 55.14 +/-10.37 0.000% * 0.0449% (0.22 0.02 0.02) = 0.000% HA LYS+ 119 - HN LEU 35 66.68 +/-10.98 0.000% * 0.1748% (0.87 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 69.64 +/-11.59 0.000% * 0.0756% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 9.08, residual support = 241.0: QD1 LEU 35 - HN LEU 35 3.02 +/- 0.49 99.706% * 99.6390% (0.49 9.08 240.98) = 99.999% kept QD2 LEU 68 - HN LEU 35 8.47 +/- 0.36 0.294% * 0.3610% (0.80 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 8.47, residual support = 241.0: O HA LEU 35 - HN LEU 35 2.90 +/- 0.01 99.930% * 99.1735% (1.00 8.47 240.98) = 100.000% kept HB THR 62 - HN LEU 35 14.02 +/- 0.82 0.008% * 0.2300% (0.98 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 35 11.32 +/- 0.27 0.029% * 0.0652% (0.28 0.02 0.02) = 0.000% HA MET 26 - HN LEU 35 11.55 +/- 0.23 0.025% * 0.0522% (0.22 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 35 15.66 +/- 0.35 0.004% * 0.1329% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 16.43 +/- 1.06 0.003% * 0.0522% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 35 39.38 +/- 8.04 0.000% * 0.1235% (0.53 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 44.53 +/- 9.20 0.000% * 0.1704% (0.73 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.73, residual support = 11.4: HA LYS+ 33 - HN LEU 35 3.89 +/- 0.12 95.773% * 97.7720% (0.90 5.73 11.43) = 99.988% kept HA VAL 38 - HN LEU 35 7.37 +/- 0.09 2.120% * 0.3178% (0.84 0.02 33.40) = 0.007% HA VAL 39 - HN LEU 35 8.15 +/- 0.23 1.165% * 0.2002% (0.53 0.02 29.86) = 0.002% HB THR 41 - HN LEU 35 9.98 +/- 0.29 0.348% * 0.1706% (0.45 0.02 0.02) = 0.001% HB3 SER 45 - HN LEU 35 11.92 +/- 0.40 0.119% * 0.3412% (0.90 0.02 0.02) = 0.000% HA LEU 68 - HN LEU 35 12.70 +/- 0.28 0.081% * 0.3412% (0.90 0.02 0.02) = 0.000% QB SER 95 - HN LEU 35 11.68 +/- 0.86 0.145% * 0.1706% (0.45 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 35 10.82 +/- 0.67 0.226% * 0.1058% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HN LEU 35 15.79 +/- 0.38 0.022% * 0.3046% (0.80 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 35 37.11 +/- 7.62 0.000% * 0.2762% (0.73 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.07, residual support = 11.8: QD2 LEU 31 - HN LEU 35 4.12 +/- 0.32 99.984% * 99.8879% (0.87 4.07 11.83) = 100.000% kept HB3 ARG+ 74 - HN LEU 35 17.99 +/- 0.51 0.016% * 0.1121% (0.20 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.899, support = 7.07, residual support = 185.6: QD1 LEU 68 - HN LEU 68 3.66 +/- 0.13 76.000% * 79.9389% (0.94 7.18 194.38) = 94.098% kept HG LEU 71 - HN LEU 68 4.56 +/- 0.11 20.693% * 18.3912% (0.29 5.34 44.88) = 5.895% kept QD1 LEU 7 - HN LEU 68 6.62 +/- 0.31 2.223% * 0.1354% (0.57 0.02 0.02) = 0.005% QD1 LEU 50 - HN LEU 68 8.30 +/- 0.36 0.573% * 0.1865% (0.78 0.02 0.02) = 0.002% QG2 ILE 79 - HN LEU 68 9.27 +/- 0.29 0.290% * 0.1001% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 68 10.72 +/- 0.35 0.123% * 0.1937% (0.81 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 68 13.61 +/- 0.76 0.030% * 0.2228% (0.94 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 68 13.60 +/- 0.47 0.030% * 0.1707% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 16.22 +/- 0.26 0.010% * 0.1668% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 68 15.67 +/- 0.44 0.013% * 0.1087% (0.46 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 68 17.06 +/- 0.30 0.007% * 0.1788% (0.75 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 68 16.90 +/- 0.42 0.008% * 0.1622% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HN LEU 68 45.35 +/- 8.26 0.000% * 0.0442% (0.19 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.19, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.877, support = 6.54, residual support = 194.4: HG LEU 68 - HN LEU 68 2.61 +/- 0.85 57.010% * 46.6198% (0.91 5.98 194.38) = 54.670% kept O HB2 LEU 68 - HN LEU 68 2.81 +/- 0.53 42.181% * 52.2418% (0.84 7.22 194.38) = 45.327% kept HB2 MET 26 - HN LEU 68 5.16 +/- 0.56 0.699% * 0.1558% (0.91 0.02 54.40) = 0.002% HG2 GLU- 3 - HN LEU 68 8.87 +/- 0.98 0.044% * 0.1600% (0.93 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 68 7.90 +/- 0.10 0.052% * 0.0498% (0.29 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 15.73 +/- 3.70 0.004% * 0.1172% (0.68 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 19.71 +/- 4.49 0.002% * 0.1293% (0.75 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 68 11.33 +/- 0.25 0.006% * 0.0283% (0.16 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 68 18.33 +/- 0.40 0.000% * 0.1448% (0.84 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 68 18.60 +/- 0.69 0.000% * 0.1172% (0.68 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 68 16.44 +/- 0.59 0.001% * 0.0551% (0.32 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 20.26 +/- 0.67 0.000% * 0.1558% (0.91 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 15.70 +/- 0.29 0.001% * 0.0249% (0.14 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 6.67, residual support = 146.9: O HA LEU 68 - HN LEU 68 2.72 +/- 0.01 64.178% * 55.3791% (0.93 7.14 194.38) = 69.409% kept HB3 SER 67 - HN LEU 68 3.07 +/- 0.39 35.795% * 43.7611% (0.94 5.60 39.17) = 30.591% kept QB SER 95 - HN LEU 68 10.27 +/- 0.36 0.023% * 0.1253% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 68 13.79 +/- 0.26 0.004% * 0.0886% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 20.31 +/- 0.43 0.000% * 0.1358% (0.81 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 21.26 +/- 0.31 0.000% * 0.1551% (0.93 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 19.39 +/- 0.40 0.000% * 0.0762% (0.46 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 22.19 +/- 0.37 0.000% * 0.1253% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 39.02 +/- 7.89 0.000% * 0.1534% (0.92 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.59, residual support = 39.2: O HA SER 67 - HN LEU 68 2.40 +/- 0.03 95.226% * 98.4754% (0.61 5.59 39.17) = 99.982% kept HA SER 27 - HN LEU 68 3.97 +/- 0.14 4.760% * 0.3523% (0.61 0.02 3.18) = 0.018% HA LEU 61 - HN LEU 68 10.78 +/- 0.38 0.012% * 0.3523% (0.61 0.02 0.02) = 0.000% HA ARG+ 47 - HN LEU 68 15.80 +/- 0.31 0.001% * 0.2239% (0.39 0.02 0.02) = 0.000% HA MET 18 - HN LEU 68 19.72 +/- 0.23 0.000% * 0.4884% (0.84 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 25.82 +/- 0.73 0.000% * 0.1078% (0.19 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 5.32, residual support = 39.2: HB2 SER 67 - HN LEU 68 3.35 +/- 0.26 91.328% * 98.6283% (0.94 5.32 39.17) = 99.984% kept HA LYS+ 69 - HN LEU 68 5.37 +/- 0.03 5.794% * 0.1391% (0.35 0.02 42.26) = 0.009% HA LYS+ 66 - HN LEU 68 6.55 +/- 0.04 1.762% * 0.1662% (0.42 0.02 0.30) = 0.003% HA VAL 4 - HN LEU 68 7.63 +/- 0.32 0.724% * 0.2833% (0.72 0.02 0.02) = 0.002% HA ALA 65 - HN LEU 68 8.99 +/- 0.11 0.266% * 0.3325% (0.84 0.02 0.02) = 0.001% HA ASN 29 - HN LEU 68 10.31 +/- 0.35 0.118% * 0.1950% (0.49 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 68 16.09 +/- 0.28 0.008% * 0.1524% (0.39 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 68 43.23 +/- 9.28 0.000% * 0.1031% (0.26 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.61, 8.49, 117.89 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 7.54, residual support = 194.4: QD2 LEU 68 - HN LEU 68 2.24 +/- 0.36 98.086% * 98.7978% (0.42 7.54 194.38) = 99.992% kept QB ALA 24 - HN LEU 68 4.59 +/- 0.08 1.821% * 0.4243% (0.68 0.02 46.07) = 0.008% QG1 VAL 4 - HN LEU 68 7.95 +/- 0.14 0.070% * 0.2402% (0.39 0.02 0.02) = 0.000% QD1 LEU 35 - HN LEU 68 9.74 +/- 0.31 0.022% * 0.4466% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 16.22 +/- 0.26 0.001% * 0.0910% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 7.28, residual support = 194.4: O HB3 LEU 68 - HN LEU 68 3.24 +/- 0.38 99.669% * 98.5927% (0.81 7.28 194.38) = 99.999% kept QG2 THR 2 - HN LEU 68 10.54 +/- 1.07 0.146% * 0.2266% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 68 10.47 +/- 0.74 0.124% * 0.0963% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 68 12.36 +/- 0.22 0.038% * 0.1767% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LEU 68 15.80 +/- 0.49 0.009% * 0.2707% (0.81 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 16.22 +/- 0.26 0.007% * 0.2634% (0.79 0.02 0.02) = 0.000% QG2 THR 14 - HN LEU 68 18.66 +/- 1.21 0.003% * 0.2385% (0.72 0.02 0.02) = 0.000% HB3 LEU 57 - HN LEU 68 19.16 +/- 0.27 0.003% * 0.0482% (0.14 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 38.32 +/- 8.22 0.000% * 0.0868% (0.26 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.32, residual support = 54.4: HN MET 26 - HN LEU 68 3.71 +/- 0.21 96.602% * 99.5674% (0.87 6.32 54.40) = 99.998% kept HN LYS+ 66 - HN LEU 68 6.53 +/- 0.15 3.389% * 0.0597% (0.16 0.02 0.30) = 0.002% HE21 GLN 49 - HN LEU 68 17.58 +/- 0.42 0.009% * 0.1660% (0.46 0.02 0.02) = 0.000% HZ2 TRP 117 - HN LEU 68 65.29 +/-12.81 0.000% * 0.2069% (0.57 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 4.75, residual support = 24.4: HA1 GLY 25 - HN LEU 68 3.80 +/- 0.17 99.992% * 98.7507% (0.92 4.75 24.36) = 100.000% kept HB2 SER 45 - HN LEU 68 20.90 +/- 0.37 0.004% * 0.4010% (0.89 0.02 0.02) = 0.000% HA1 GLY 40 - HN LEU 68 22.89 +/- 0.54 0.002% * 0.1446% (0.32 0.02 0.02) = 0.000% HB THR 106 - HN LEU 68 34.11 +/- 7.38 0.001% * 0.2912% (0.64 0.02 0.02) = 0.000% HA THR 106 - HN LEU 68 34.16 +/- 6.87 0.001% * 0.2063% (0.46 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 68 71.45 +/-12.44 0.000% * 0.2063% (0.46 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.824, support = 4.14, residual support = 44.0: HA ALA 24 - HN LEU 68 3.65 +/- 0.10 85.967% * 60.2713% (0.87 4.01 46.07) = 90.434% kept HA2 GLY 25 - HN LEU 68 4.98 +/- 0.15 13.941% * 39.3125% (0.42 5.39 24.36) = 9.566% kept HA LYS+ 32 - HN LEU 68 11.52 +/- 0.36 0.090% * 0.1338% (0.39 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 68 24.00 +/- 0.82 0.001% * 0.2824% (0.81 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 10.0, residual support = 114.9: T HN LEU 37 - HN VAL 38 2.61 +/- 0.10 92.852% * 99.8333% (0.80 10.00 114.87) = 99.996% kept T HN GLU- 36 - HN VAL 38 4.04 +/- 0.13 7.127% * 0.0496% (0.20 0.02 16.98) = 0.004% HN SER 45 - HN VAL 38 10.60 +/- 0.21 0.021% * 0.1171% (0.47 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 8.42, residual support = 121.1: O HA VAL 38 - HN VAL 38 2.81 +/- 0.02 96.930% * 98.8945% (0.89 8.42 121.11) = 99.997% kept HA VAL 39 - HN VAL 38 5.19 +/- 0.04 2.452% * 0.0587% (0.22 0.02 70.89) = 0.002% HA LYS+ 33 - HN VAL 38 6.99 +/- 0.21 0.419% * 0.2350% (0.89 0.02 0.02) = 0.001% HB THR 41 - HN VAL 38 8.12 +/- 0.21 0.170% * 0.0466% (0.18 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 38 12.81 +/- 0.46 0.011% * 0.1429% (0.54 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 38 15.41 +/- 0.67 0.004% * 0.1334% (0.50 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 13.52 +/- 0.32 0.008% * 0.0413% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 38 17.09 +/- 0.31 0.002% * 0.1429% (0.54 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 15.67 +/- 0.86 0.003% * 0.0466% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 20.19 +/- 0.42 0.001% * 0.1147% (0.43 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 19.97 +/- 0.32 0.001% * 0.0466% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 37.87 +/- 8.77 0.000% * 0.0968% (0.36 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.01, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 7.23, residual support = 121.1: QG1 VAL 38 - HN VAL 38 2.44 +/- 0.39 98.219% * 98.8716% (0.86 7.23 121.11) = 99.996% kept QG1 VAL 43 - HN VAL 38 6.12 +/- 1.03 1.331% * 0.2540% (0.80 0.02 0.02) = 0.003% QG2 THR 41 - HN VAL 38 6.57 +/- 0.45 0.424% * 0.0631% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 38 10.26 +/- 0.68 0.023% * 0.2831% (0.89 0.02 0.02) = 0.000% QG2 THR 62 - HN VAL 38 14.77 +/- 0.54 0.003% * 0.2457% (0.77 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 38 28.80 +/- 6.89 0.000% * 0.2826% (0.89 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 7.24, residual support = 121.1: O HB VAL 38 - HN VAL 38 2.24 +/- 0.14 99.761% * 98.9490% (0.84 7.24 121.11) = 100.000% kept HB VAL 43 - HN VAL 38 7.40 +/- 0.89 0.111% * 0.1521% (0.47 0.02 0.02) = 0.000% QB MET 18 - HN VAL 38 7.01 +/- 0.25 0.119% * 0.0446% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN VAL 38 11.16 +/- 0.29 0.007% * 0.2734% (0.84 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 38 16.42 +/- 0.50 0.001% * 0.1407% (0.43 0.02 0.02) = 0.000% QG MET 96 - HN VAL 38 17.33 +/- 3.04 0.001% * 0.0892% (0.27 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 23.59 +/- 0.56 0.000% * 0.2789% (0.86 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 38 20.67 +/- 2.34 0.000% * 0.0721% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 10.0, residual support = 70.9: T HN VAL 39 - HN VAL 38 2.61 +/- 0.05 99.969% * 99.2303% (0.74 10.00 70.89) = 100.000% kept T HN ASP- 83 - HN VAL 38 10.54 +/- 0.77 0.027% * 0.0416% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HN VAL 38 15.11 +/- 0.19 0.003% * 0.1816% (0.68 0.02 0.02) = 0.000% HN MET 102 - HN VAL 38 24.67 +/- 3.85 0.000% * 0.2061% (0.77 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 21.79 +/- 0.47 0.000% * 0.1441% (0.54 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 22.06 +/- 0.50 0.000% * 0.0470% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 23.26 +/- 3.27 0.000% * 0.0416% (0.16 0.02 0.02) = 0.000% HN SER 103 - HN VAL 38 26.67 +/- 3.89 0.000% * 0.0661% (0.25 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 46.65 +/-10.89 0.000% * 0.0416% (0.16 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 808 (1.75, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 9.79, residual support = 114.9: HB2 LEU 37 - HN VAL 38 3.74 +/- 0.52 96.569% * 98.8935% (0.82 9.79 114.87) = 99.993% kept HD2 LYS+ 34 - HN VAL 38 7.10 +/- 0.55 2.904% * 0.2183% (0.89 0.02 0.02) = 0.007% HD2 LYS+ 33 - HN VAL 38 9.98 +/- 0.81 0.396% * 0.0383% (0.16 0.02 0.02) = 0.000% QD1 LEU 71 - HN VAL 38 13.68 +/- 0.32 0.051% * 0.1898% (0.77 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 38 14.02 +/- 0.35 0.043% * 0.2019% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 38 17.76 +/- 0.35 0.011% * 0.2188% (0.89 0.02 0.02) = 0.000% HB2 LEU 61 - HN VAL 38 15.43 +/- 0.32 0.025% * 0.0433% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 38 35.21 +/- 8.16 0.001% * 0.1962% (0.80 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 6.92, residual support = 113.0: QG2 VAL 38 - HN VAL 38 3.59 +/- 0.19 67.182% * 71.2338% (0.86 7.24 121.11) = 83.917% kept QG1 VAL 39 - HN VAL 38 4.05 +/- 0.12 32.553% * 28.1744% (0.47 5.25 70.89) = 16.083% kept QG2 THR 10 - HN VAL 38 10.26 +/- 0.68 0.142% * 0.1726% (0.75 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 38 10.96 +/- 0.29 0.085% * 0.0567% (0.25 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 38 13.08 +/- 0.30 0.029% * 0.1073% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 38 17.47 +/- 2.29 0.008% * 0.1073% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 38 44.12 +/- 8.69 0.000% * 0.1481% (0.64 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 7.65, residual support = 114.9: O HA LEU 37 - HN VAL 38 3.59 +/- 0.02 99.705% * 97.5415% (0.43 7.65 114.87) = 99.999% kept HB THR 14 - HN VAL 38 9.82 +/- 0.57 0.257% * 0.2966% (0.50 0.02 0.02) = 0.001% HA VAL 84 - HN VAL 38 14.12 +/- 0.46 0.028% * 0.4003% (0.68 0.02 0.02) = 0.000% HA GLU- 89 - HN VAL 38 18.56 +/- 0.67 0.005% * 0.2550% (0.43 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 38 21.00 +/- 2.01 0.003% * 0.3598% (0.61 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 38 21.39 +/- 0.41 0.002% * 0.3177% (0.54 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 38 55.25 +/-11.71 0.000% * 0.4195% (0.71 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 38 63.79 +/-12.11 0.000% * 0.3177% (0.54 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 38 66.69 +/-12.13 0.000% * 0.0917% (0.16 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 6.89, residual support = 33.4: HA LEU 35 - HN VAL 38 3.03 +/- 0.11 99.985% * 99.0011% (0.89 6.89 33.40) = 100.000% kept HB THR 62 - HN VAL 38 17.97 +/- 0.84 0.003% * 0.2726% (0.84 0.02 0.02) = 0.000% HA MET 26 - HN VAL 38 15.66 +/- 0.29 0.005% * 0.0801% (0.25 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 38 16.02 +/- 0.31 0.005% * 0.0642% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 38 20.16 +/- 0.36 0.001% * 0.1864% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 38 20.29 +/- 1.12 0.001% * 0.0801% (0.25 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 38 39.99 +/- 9.33 0.000% * 0.1292% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 38 44.91 +/-10.50 0.000% * 0.1864% (0.57 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 4.39, residual support = 33.4: QD2 LEU 35 - HN VAL 38 4.49 +/- 0.31 98.000% * 99.0657% (0.89 4.39 33.40) = 99.993% kept QG2 ILE 48 - HN VAL 38 9.67 +/- 0.24 1.078% * 0.4515% (0.89 0.02 0.02) = 0.005% QG2 THR 10 - HN VAL 38 10.26 +/- 0.68 0.795% * 0.1900% (0.37 0.02 0.02) = 0.002% QD1 LEU 61 - HN VAL 38 14.33 +/- 1.37 0.127% * 0.2927% (0.57 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 8.64, residual support = 114.9: HB3 LEU 37 - HN VAL 38 3.93 +/- 0.27 96.943% * 98.5920% (0.80 8.64 114.87) = 99.997% kept HG3 LYS+ 34 - HN VAL 38 7.50 +/- 0.60 2.619% * 0.0868% (0.30 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN VAL 38 10.42 +/- 0.53 0.325% * 0.0445% (0.16 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 38 15.63 +/- 0.59 0.027% * 0.2538% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN VAL 38 14.43 +/- 0.51 0.042% * 0.1440% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HN VAL 38 18.83 +/- 0.37 0.009% * 0.2544% (0.89 0.02 0.02) = 0.000% QD LYS+ 58 - HN VAL 38 19.33 +/- 0.59 0.007% * 0.1338% (0.47 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 38 16.77 +/- 0.39 0.017% * 0.0503% (0.18 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 38 21.47 +/- 0.58 0.004% * 0.1847% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 19.54 +/- 0.34 0.007% * 0.0911% (0.32 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 38 49.28 +/-10.60 0.000% * 0.1645% (0.57 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.90, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.574, support = 5.44, residual support = 70.9: HB VAL 39 - HN VAL 38 4.84 +/- 0.12 97.521% * 96.8110% (0.57 5.44 70.89) = 99.988% kept HB3 LYS+ 33 - HN VAL 38 9.17 +/- 0.19 2.139% * 0.4773% (0.77 0.02 0.02) = 0.011% QB GLU- 89 - HN VAL 38 14.75 +/- 0.92 0.131% * 0.3995% (0.64 0.02 0.02) = 0.001% QB GLU- 98 - HN VAL 38 18.14 +/- 2.18 0.048% * 0.2678% (0.43 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 38 21.20 +/- 3.12 0.021% * 0.4773% (0.77 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 38 18.75 +/- 0.85 0.031% * 0.2895% (0.47 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 38 16.43 +/- 0.56 0.065% * 0.1089% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 38 21.93 +/- 0.62 0.012% * 0.5205% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 38 21.52 +/- 0.29 0.013% * 0.3559% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 38 21.91 +/- 0.43 0.012% * 0.1225% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 38 23.45 +/- 0.47 0.008% * 0.1698% (0.27 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.02 A, kept. Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.611, support = 8.86, residual support = 155.1: HG2 LYS+ 32 - HN LYS+ 32 1.79 +/- 0.33 89.625% * 43.0609% (0.57 9.08 155.09) = 87.195% kept O QB LYS+ 32 - HN LYS+ 32 2.76 +/- 0.10 10.085% * 56.1972% (0.92 7.33 155.09) = 12.805% kept HG LEU 35 - HN LYS+ 32 5.51 +/- 0.55 0.143% * 0.0348% (0.21 0.02 52.36) = 0.000% HB2 LEU 35 - HN LYS+ 32 5.93 +/- 1.03 0.140% * 0.0348% (0.21 0.02 52.36) = 0.000% HB VAL 82 - HN LYS+ 32 11.88 +/- 0.68 0.001% * 0.1533% (0.92 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 32 11.20 +/- 0.44 0.002% * 0.0643% (0.38 0.02 0.02) = 0.000% HB2 LEU 50 - HN LYS+ 32 12.40 +/- 0.24 0.001% * 0.1136% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 32 14.52 +/- 0.52 0.000% * 0.1074% (0.64 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 12.52 +/- 2.01 0.002% * 0.0241% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 14.20 +/- 0.37 0.000% * 0.0587% (0.35 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 32 19.31 +/- 0.90 0.000% * 0.1509% (0.90 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 9.16, residual support = 148.9: HB2 LEU 31 - HN LYS+ 32 2.82 +/- 0.31 95.251% * 99.2421% (0.92 9.16 148.89) = 99.995% kept HB VAL 43 - HN LYS+ 32 5.82 +/- 0.68 1.944% * 0.1847% (0.78 0.02 2.24) = 0.004% HB2 LEU 28 - HN LYS+ 32 5.41 +/- 0.42 2.701% * 0.0387% (0.16 0.02 9.16) = 0.001% HB VAL 38 - HN LYS+ 32 9.30 +/- 0.13 0.085% * 0.2167% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 32 12.12 +/- 0.62 0.018% * 0.0492% (0.21 0.02 0.02) = 0.000% HB2 GLN 56 - HN LYS+ 32 20.52 +/- 0.29 0.001% * 0.2134% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 32 21.24 +/- 0.86 0.001% * 0.0551% (0.23 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 8.67, residual support = 155.1: HG3 LYS+ 32 - HN LYS+ 32 2.35 +/- 0.37 99.870% * 99.0500% (0.90 8.67 155.09) = 100.000% kept QG2 THR 11 - HN LYS+ 32 9.59 +/- 0.35 0.033% * 0.2346% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 32 9.38 +/- 0.20 0.037% * 0.0888% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 32 11.50 +/- 0.29 0.011% * 0.2239% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.93 +/- 0.31 0.009% * 0.2180% (0.86 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 32 9.82 +/- 0.52 0.027% * 0.0365% (0.14 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 32 12.79 +/- 1.09 0.006% * 0.0527% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 32 13.28 +/- 0.64 0.004% * 0.0365% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 32 16.54 +/- 0.70 0.001% * 0.0590% (0.23 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 8.76, residual support = 155.1: O HA LYS+ 32 - HN LYS+ 32 2.79 +/- 0.04 99.977% * 99.7048% (0.93 8.76 155.09) = 100.000% kept HA ALA 24 - HN LYS+ 32 11.39 +/- 0.31 0.022% * 0.1384% (0.57 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 32 19.59 +/- 0.59 0.001% * 0.1568% (0.64 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.29, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.786, support = 9.15, residual support = 141.9: HB3 LEU 31 - HN LYS+ 32 3.97 +/- 0.37 54.930% * 92.7685% (0.78 9.61 148.89) = 94.988% kept HG12 ILE 48 - HN LYS+ 32 4.23 +/- 0.57 44.016% * 6.1059% (0.90 0.55 10.03) = 5.010% kept HG13 ILE 79 - HN LYS+ 32 8.67 +/- 0.24 0.532% * 0.1126% (0.45 0.02 0.02) = 0.001% QG LYS+ 21 - HN LYS+ 32 11.92 +/- 0.49 0.079% * 0.2187% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 32 9.86 +/- 0.32 0.237% * 0.0357% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.93 +/- 0.31 0.076% * 0.0953% (0.38 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 32 14.28 +/- 1.05 0.030% * 0.2267% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 32 13.37 +/- 0.34 0.039% * 0.1496% (0.60 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 32 15.40 +/- 2.62 0.037% * 0.1126% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 32 14.46 +/- 0.25 0.024% * 0.0795% (0.32 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 32 48.88 +/- 7.86 0.000% * 0.0951% (0.38 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 9.54, residual support = 48.4: T HN LYS+ 33 - HN LYS+ 32 2.66 +/- 0.14 99.971% * 99.7928% (0.93 9.54 48.35) = 100.000% kept HN VAL 73 - HN LYS+ 32 11.10 +/- 0.34 0.020% * 0.0792% (0.35 0.02 0.02) = 0.000% HN GLY 72 - HN LYS+ 32 12.68 +/- 0.36 0.009% * 0.1280% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.714, support = 10.0, residual support = 148.9: T HN LEU 31 - HN LYS+ 32 2.75 +/- 0.17 99.630% * 98.2811% (0.71 10.00 148.89) = 99.999% kept HN GLY 64 - HN LYS+ 32 7.26 +/- 0.27 0.329% * 0.2060% (0.75 0.02 0.02) = 0.001% HN MET 96 - HN LYS+ 32 11.12 +/- 1.23 0.030% * 0.2549% (0.93 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 32 15.20 +/- 2.03 0.005% * 0.2572% (0.93 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 32 15.48 +/- 0.57 0.004% * 0.2060% (0.75 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 32 16.99 +/- 0.48 0.002% * 0.2148% (0.78 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 32 35.95 +/- 6.31 0.000% * 0.2572% (0.93 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 32 33.54 +/- 5.76 0.000% * 0.1456% (0.53 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 32 48.00 +/- 8.75 0.000% * 0.1057% (0.38 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 57.59 +/- 9.71 0.000% * 0.0715% (0.26 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.25, residual support = 9.25: HA ASN 29 - HN LYS+ 32 3.85 +/- 0.21 98.986% * 97.7919% (0.93 4.25 9.25) = 99.997% kept HA ALA 65 - HN LYS+ 32 9.80 +/- 0.32 0.377% * 0.4023% (0.81 0.02 0.02) = 0.002% HA LYS+ 66 - HN LYS+ 32 11.63 +/- 0.33 0.134% * 0.4476% (0.90 0.02 0.02) = 0.001% HB2 SER 67 - HN LYS+ 32 11.70 +/- 0.41 0.130% * 0.2813% (0.57 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 32 10.94 +/- 0.87 0.217% * 0.1582% (0.32 0.02 0.02) = 0.000% HA LYS+ 69 - HN LYS+ 32 13.62 +/- 0.33 0.052% * 0.4282% (0.86 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 32 14.33 +/- 0.39 0.039% * 0.2440% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 32 13.40 +/- 0.28 0.057% * 0.1033% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 32 18.74 +/- 0.26 0.008% * 0.1432% (0.29 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 9.7, residual support = 142.3: QD1 LEU 31 - HN LYS+ 32 2.49 +/- 0.77 87.786% * 73.5379% (0.93 10.00 148.89) = 95.259% kept QD1 ILE 48 - HN LYS+ 32 4.10 +/- 0.52 12.174% * 26.3916% (0.90 3.72 10.03) = 4.741% kept QG1 VAL 4 - HN LYS+ 32 11.09 +/- 0.27 0.024% * 0.0367% (0.23 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.93 +/- 0.31 0.016% * 0.0339% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.419, support = 8.59, residual support = 148.9: O HA LEU 31 - HN LYS+ 32 3.63 +/- 0.01 94.505% * 97.8482% (0.42 8.59 148.89) = 99.975% kept HA1 GLY 64 - HN LYS+ 32 6.08 +/- 0.22 4.352% * 0.5068% (0.93 0.02 0.02) = 0.024% QB SER 95 - HN LYS+ 32 7.94 +/- 0.82 1.020% * 0.1005% (0.18 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 32 12.04 +/- 0.27 0.071% * 0.0784% (0.14 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 32 13.05 +/- 0.29 0.044% * 0.1005% (0.18 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 32 19.63 +/- 0.47 0.004% * 0.4688% (0.86 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 32 22.08 +/- 2.82 0.003% * 0.4901% (0.90 0.02 0.02) = 0.000% QB SER 113 - HN LYS+ 32 44.51 +/- 8.17 0.000% * 0.4067% (0.75 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.68, 8.74, 117.35 ppm): 5 chemical-shift based assignments, quality = 0.255, support = 0.02, residual support = 0.02: HG LEU 7 - HN LYS+ 32 10.07 +/- 0.68 79.178% * 19.2025% (0.23 0.02 0.02) = 76.211% kept QD LYS+ 99 - HN LYS+ 32 15.23 +/- 2.72 11.473% * 31.6596% (0.38 0.02 0.02) = 18.208% kept HB VAL 4 - HN LYS+ 32 14.71 +/- 0.89 9.221% * 11.8822% (0.14 0.02 0.02) = 5.492% kept QD LYS+ 109 - HN LYS+ 32 34.96 +/- 6.31 0.123% * 13.4868% (0.16 0.02 0.02) = 0.083% QB LYS+ 118 - HN LYS+ 32 57.25 +/- 9.24 0.005% * 23.7688% (0.29 0.02 0.02) = 0.006% Distance limit 4.48 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.387, support = 6.51, residual support = 125.7: HE2 LYS+ 32 - HN LYS+ 32 4.61 +/- 0.27 62.904% * 48.7721% (0.35 7.44 155.09) = 77.053% kept HE2 LYS+ 33 - HN LYS+ 32 5.79 +/- 0.56 17.405% * 29.1121% (0.32 4.89 48.35) = 12.726% kept HG2 MET 26 - HN LYS+ 32 5.70 +/- 0.36 19.408% * 20.9669% (0.75 1.50 0.16) = 10.220% kept HB3 PHE 91 - HN LYS+ 32 13.15 +/- 1.06 0.143% * 0.2535% (0.68 0.02 0.02) = 0.001% HB2 PHE 51 - HN LYS+ 32 14.12 +/- 0.27 0.079% * 0.1977% (0.53 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 32 21.30 +/- 0.31 0.007% * 0.3131% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 32 18.28 +/- 0.63 0.017% * 0.1191% (0.32 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LYS+ 32 16.06 +/- 0.31 0.036% * 0.0539% (0.14 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 32 35.25 +/- 5.85 0.001% * 0.2118% (0.57 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 6.23, residual support = 9.16: HA LEU 28 - HN LYS+ 32 3.52 +/- 0.32 99.223% * 99.7253% (0.78 6.23 9.16) = 99.999% kept HA GLU- 36 - HN LYS+ 32 8.13 +/- 0.23 0.767% * 0.1308% (0.32 0.02 0.02) = 0.001% QA GLY 87 - HN LYS+ 32 16.83 +/- 0.67 0.010% * 0.1439% (0.35 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 12 chemical-shift based assignments, quality = 0.773, support = 0.0185, residual support = 0.0185: QG2 ILE 79 - HN LYS+ 32 5.42 +/- 0.22 48.893% * 10.7287% (0.90 0.02 0.02) = 58.271% kept QD1 LEU 68 - HN LYS+ 32 6.70 +/- 0.35 14.277% * 7.1917% (0.60 0.02 0.02) = 11.406% kept QD1 ILE 9 - HN LYS+ 32 7.32 +/- 0.49 8.612% * 9.9701% (0.84 0.02 0.02) = 9.539% kept QD2 LEU 37 - HN LYS+ 32 7.39 +/- 0.89 8.904% * 6.2939% (0.53 0.02 0.02) = 6.226% kept QG2 ILE 9 - HN LYS+ 32 8.47 +/- 0.52 3.581% * 10.7287% (0.90 0.02 0.02) = 4.268% kept QG2 VAL 84 - HN LYS+ 32 9.02 +/- 0.52 2.479% * 10.8969% (0.92 0.02 0.02) = 3.001% kept QG2 VAL 39 - HN LYS+ 32 9.64 +/- 0.36 1.584% * 10.8969% (0.92 0.02 0.02) = 1.918% QD2 LEU 61 - HN LYS+ 32 7.63 +/- 0.85 7.791% * 2.2000% (0.18 0.02 0.02) = 1.904% HG LEU 71 - HN LYS+ 32 9.81 +/- 0.38 1.420% * 9.6432% (0.81 0.02 0.02) = 1.521% QG1 VAL 84 - HN LYS+ 32 10.33 +/- 0.43 1.061% * 10.5162% (0.88 0.02 0.02) = 1.239% QG2 THR 10 - HN LYS+ 32 11.93 +/- 0.31 0.433% * 7.8428% (0.66 0.02 0.02) = 0.377% QD1 LEU 50 - HN LYS+ 32 10.45 +/- 0.28 0.963% * 3.0909% (0.26 0.02 0.02) = 0.331% Distance limit 4.97 A violated in 0 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 840 (1.90, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 6.42, residual support = 114.6: O HB3 LYS+ 33 - HN LYS+ 33 2.13 +/- 0.10 99.971% * 98.4843% (0.89 6.42 114.60) = 100.000% kept HB VAL 39 - HN LYS+ 33 9.30 +/- 0.38 0.015% * 0.1272% (0.37 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 11.84 +/- 2.12 0.008% * 0.0860% (0.25 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 33 12.88 +/- 0.86 0.002% * 0.2364% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 33 13.78 +/- 0.27 0.001% * 0.2684% (0.78 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 14.57 +/- 0.97 0.001% * 0.1506% (0.44 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 16.37 +/- 2.58 0.001% * 0.2001% (0.58 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 33 17.85 +/- 0.85 0.000% * 0.2364% (0.69 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 16.57 +/- 0.34 0.000% * 0.0477% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 22.51 +/- 0.28 0.000% * 0.1628% (0.47 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.9, support = 6.63, residual support = 114.6: O HA LYS+ 33 - HN LYS+ 33 2.75 +/- 0.03 99.422% * 98.5131% (0.90 6.63 114.60) = 99.999% kept HB3 SER 27 - HN LYS+ 33 7.41 +/- 0.74 0.303% * 0.1450% (0.44 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 33 8.75 +/- 0.86 0.113% * 0.0743% (0.22 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 33 11.09 +/- 0.12 0.023% * 0.2920% (0.88 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 33 11.18 +/- 0.26 0.022% * 0.2046% (0.62 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 33 11.91 +/- 0.35 0.016% * 0.2046% (0.62 0.02 0.02) = 0.000% HD3 PRO 23 - HN LYS+ 33 9.47 +/- 0.18 0.061% * 0.0403% (0.12 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 33 11.55 +/- 0.24 0.018% * 0.0920% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 33 13.61 +/- 0.32 0.007% * 0.1687% (0.51 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 33 12.12 +/- 0.20 0.014% * 0.0743% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 19.31 +/- 0.25 0.001% * 0.0460% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 33 35.44 +/- 6.72 0.000% * 0.1450% (0.44 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 9.54, residual support = 48.4: T HN LYS+ 32 - HN LYS+ 33 2.66 +/- 0.14 99.994% * 99.7838% (0.87 9.54 48.35) = 100.000% kept HN LYS+ 20 - HN LYS+ 33 13.35 +/- 0.29 0.006% * 0.2162% (0.90 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.50, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.19, residual support = 78.8: QD LYS+ 32 - HN LYS+ 33 3.31 +/- 0.38 70.999% * 32.0827% (0.58 5.09 48.35) = 54.030% kept QG LYS+ 33 - HN LYS+ 33 3.89 +/- 0.12 28.853% * 67.1684% (0.83 7.48 114.60) = 45.969% kept HG12 ILE 9 - HN LYS+ 33 10.38 +/- 0.64 0.081% * 0.1930% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 33 11.71 +/- 0.35 0.039% * 0.1908% (0.88 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 33 13.93 +/- 0.39 0.013% * 0.0800% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN LYS+ 33 14.46 +/- 0.36 0.011% * 0.0800% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 33 17.01 +/- 0.29 0.004% * 0.1710% (0.79 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 33 57.99 +/- 9.00 0.000% * 0.0341% (0.16 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 7.55, residual support = 48.4: O HA LYS+ 32 - HN LYS+ 33 3.59 +/- 0.02 99.955% * 99.7429% (0.83 7.55 48.35) = 100.000% kept HA ALA 24 - HN LYS+ 33 13.12 +/- 0.20 0.042% * 0.1177% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 33 20.40 +/- 0.51 0.003% * 0.1394% (0.44 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.139, support = 1.47, residual support = 6.18: QG1 VAL 43 - HN LYS+ 33 3.76 +/- 0.49 97.707% * 80.8775% (0.14 1.47 6.19) = 99.938% kept QG1 VAL 38 - HN LYS+ 33 8.15 +/- 0.41 1.320% * 1.5841% (0.20 0.02 0.02) = 0.026% QG2 THR 62 - HN LYS+ 33 10.41 +/- 0.47 0.280% * 4.6029% (0.58 0.02 0.02) = 0.016% QD2 LEU 71 - HN LYS+ 33 9.23 +/- 0.39 0.555% * 1.5841% (0.20 0.02 0.02) = 0.011% QG2 THR 10 - HN LYS+ 33 12.98 +/- 0.37 0.070% * 7.0970% (0.90 0.02 0.02) = 0.006% HB3 LEU 50 - HN LYS+ 33 13.28 +/- 0.27 0.061% * 1.5841% (0.20 0.02 0.02) = 0.001% QG2 THR 106 - HN LYS+ 33 26.39 +/- 5.41 0.006% * 2.6704% (0.34 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.04 A, kept. Peak 847 (4.38, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 5.94, residual support = 15.5: HA ASP- 30 - HN LYS+ 33 3.37 +/- 0.20 99.759% * 98.4742% (0.88 5.94 15.50) = 100.000% kept HB THR 42 - HN LYS+ 33 9.80 +/- 0.45 0.178% * 0.0592% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 33 14.64 +/- 0.16 0.015% * 0.1778% (0.47 0.02 0.02) = 0.000% HA ASP- 70 - HN LYS+ 33 16.88 +/- 0.31 0.007% * 0.3197% (0.85 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 33 13.08 +/- 0.43 0.031% * 0.0592% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 33 19.34 +/- 0.31 0.003% * 0.2932% (0.78 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 33 17.30 +/- 0.29 0.006% * 0.1390% (0.37 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 33 21.76 +/- 0.35 0.001% * 0.1515% (0.40 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 33 39.77 +/- 8.15 0.000% * 0.3262% (0.87 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 848 (1.66, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 0.0196, residual support = 0.0196: HB2 LEU 7 - HN LYS+ 33 11.34 +/- 0.22 32.486% * 14.8342% (0.62 0.02 0.02) = 35.859% kept HG LEU 7 - HN LYS+ 33 12.08 +/- 0.52 22.138% * 18.7326% (0.78 0.02 0.02) = 30.859% kept QD LYS+ 99 - HN LYS+ 33 14.23 +/- 2.83 15.258% * 21.1680% (0.88 0.02 0.02) = 24.033% kept HB2 ARG+ 47 - HN LYS+ 33 11.82 +/- 0.34 25.476% * 3.7820% (0.16 0.02 0.02) = 7.170% kept QD LYS+ 92 - HN LYS+ 33 15.91 +/- 0.96 4.632% * 6.0044% (0.25 0.02 0.02) = 2.070% QB LYS+ 118 - HN LYS+ 33 56.08 +/- 8.97 0.005% * 19.9352% (0.83 0.02 0.02) = 0.007% QD LYS+ 119 - HN LYS+ 33 60.25 +/- 8.94 0.003% * 8.8782% (0.37 0.02 0.02) = 0.002% QD LYS+ 120 - HN LYS+ 33 63.75 +/- 9.48 0.002% * 6.6654% (0.28 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 6.16, residual support = 111.5: HE2 LYS+ 33 - HN LYS+ 33 3.62 +/- 0.46 88.179% * 75.1869% (0.75 6.28 114.60) = 96.872% kept HB2 ASP- 30 - HN LYS+ 33 5.40 +/- 0.22 9.173% * 23.3079% (0.58 2.51 15.50) = 3.124% kept HG2 MET 26 - HN LYS+ 33 6.72 +/- 0.26 2.489% * 0.1076% (0.34 0.02 0.02) = 0.004% HB2 ASP- 63 - HN LYS+ 33 11.44 +/- 0.49 0.115% * 0.1855% (0.58 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LYS+ 33 15.13 +/- 0.43 0.020% * 0.1855% (0.58 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 33 16.32 +/- 0.23 0.012% * 0.1739% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 33 20.89 +/- 0.61 0.003% * 0.2395% (0.75 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 33 20.78 +/- 0.72 0.003% * 0.2191% (0.69 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 33 19.06 +/- 0.85 0.005% * 0.1076% (0.34 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 33 23.40 +/- 0.32 0.001% * 0.0797% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 33 33.66 +/- 6.03 0.001% * 0.1623% (0.51 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 33 25.91 +/- 0.44 0.001% * 0.0442% (0.14 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.715, support = 5.32, residual support = 12.0: HN LEU 35 - HN LYS+ 33 3.92 +/- 0.06 67.364% * 72.8251% (0.78 5.38 11.43) = 85.939% kept HN ASP- 30 - HN LYS+ 33 4.47 +/- 0.12 30.637% * 26.1892% (0.31 4.92 15.50) = 14.055% kept HN ASP- 44 - HN LYS+ 33 7.13 +/- 0.40 1.956% * 0.1641% (0.47 0.02 0.53) = 0.006% HN PHE 91 - HN LYS+ 33 14.96 +/- 0.80 0.023% * 0.2498% (0.72 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 33 15.53 +/- 1.00 0.019% * 0.2706% (0.78 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 33 50.12 +/- 8.71 0.000% * 0.3011% (0.87 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.499, support = 0.0193, residual support = 8.98: HB3 LYS+ 34 - HN LYS+ 33 6.17 +/- 0.16 67.511% * 4.4197% (0.34 0.02 16.95) = 52.949% kept QG MET 96 - HN LYS+ 33 10.75 +/- 2.78 8.217% * 11.1396% (0.85 0.02 0.02) = 16.243% kept HG3 MET 46 - HN LYS+ 33 8.43 +/- 0.93 12.909% * 5.2796% (0.40 0.02 0.02) = 12.095% kept HB ILE 79 - HN LYS+ 33 10.24 +/- 0.26 3.278% * 11.1396% (0.85 0.02 0.02) = 6.481% kept HB VAL 97 - HN LYS+ 33 13.16 +/- 2.15 1.471% * 11.5429% (0.88 0.02 0.02) = 3.012% kept QB LYS+ 99 - HN LYS+ 33 13.68 +/- 2.73 1.512% * 11.1396% (0.85 0.02 0.02) = 2.988% kept QB MET 18 - HN LYS+ 33 11.91 +/- 0.26 1.323% * 11.7499% (0.90 0.02 0.02) = 2.758% kept HG3 GLU- 60 - HN LYS+ 33 12.04 +/- 0.53 1.294% * 7.6180% (0.58 0.02 0.02) = 1.750% HG3 GLN 49 - HN LYS+ 33 14.25 +/- 0.52 0.465% * 9.4295% (0.72 0.02 0.02) = 0.778% HB ILE 9 - HN LYS+ 33 11.98 +/- 0.47 1.330% * 2.9364% (0.22 0.02 0.02) = 0.693% QG MET 102 - HN LYS+ 33 19.03 +/- 3.49 0.690% * 2.0623% (0.16 0.02 0.02) = 0.253% HB VAL 114 - HN LYS+ 33 50.91 +/- 8.56 0.000% * 11.5429% (0.88 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.203, support = 4.2, residual support = 15.6: HB2 LYS+ 34 - HN LYS+ 33 5.30 +/- 0.26 53.338% * 66.9580% (0.20 4.59 16.95) = 90.137% kept HB2 GLU- 36 - HN LYS+ 33 5.55 +/- 0.57 42.619% * 6.6674% (0.18 0.51 4.29) = 7.172% kept HB ILE 48 - HN LYS+ 33 8.17 +/- 0.26 4.042% * 26.3746% (0.34 1.07 0.89) = 2.691% kept Distance limit 4.90 A violated in 0 structures by 0.04 A, kept. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.622, support = 6.23, residual support = 232.5: HG3 GLN 56 - HN GLN 56 2.60 +/- 0.19 89.128% * 59.3961% (0.63 6.32 232.49) = 92.437% kept O HB2 GLN 56 - HN GLN 56 3.74 +/- 0.04 10.870% * 39.8484% (0.52 5.14 232.49) = 7.563% kept HB2 LEU 31 - HN GLN 56 17.94 +/- 0.30 0.001% * 0.1661% (0.56 0.02 0.02) = 0.000% HB2 LEU 28 - HN GLN 56 18.28 +/- 0.86 0.001% * 0.1550% (0.52 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 56 19.71 +/- 0.59 0.001% * 0.1661% (0.56 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 56 22.50 +/- 0.95 0.000% * 0.2684% (0.90 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.33, residual support = 232.5: O HB3 GLN 56 - HN GLN 56 2.68 +/- 0.10 99.995% * 98.8763% (0.82 6.33 232.49) = 100.000% kept HB2 LEU 71 - HN GLN 56 15.59 +/- 0.24 0.003% * 0.2392% (0.63 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLN 56 17.69 +/- 1.23 0.001% * 0.3294% (0.87 0.02 0.02) = 0.000% QB GLU- 94 - HN GLN 56 20.33 +/- 1.00 0.001% * 0.2392% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLN 56 21.69 +/- 0.23 0.000% * 0.1971% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLN 56 23.49 +/- 0.29 0.000% * 0.1188% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.647, support = 4.12, residual support = 15.6: HB2 ASP- 55 - HN GLN 56 4.53 +/- 0.06 67.977% * 57.1376% (0.59 4.59 14.07) = 80.245% kept HB2 PHE 51 - HN GLN 56 5.42 +/- 0.12 23.251% * 40.9786% (0.87 2.25 21.68) = 19.685% kept HE3 LYS+ 58 - HN GLN 56 7.21 +/- 1.14 8.722% * 0.3842% (0.91 0.02 0.02) = 0.069% HG2 MET 26 - HN GLN 56 20.20 +/- 0.63 0.009% * 0.2943% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLN 56 18.97 +/- 1.20 0.014% * 0.1445% (0.34 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLN 56 19.12 +/- 0.32 0.012% * 0.1071% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLN 56 24.58 +/- 0.69 0.003% * 0.3842% (0.91 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLN 56 20.36 +/- 0.27 0.008% * 0.1071% (0.25 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLN 56 22.34 +/- 0.40 0.005% * 0.1071% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN GLN 56 51.10 +/- 6.83 0.000% * 0.3555% (0.85 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 7.08, residual support = 232.5: O HA GLN 56 - HN GLN 56 2.92 +/- 0.00 99.501% * 97.9695% (0.67 7.08 232.49) = 99.999% kept HA TYR 77 - HN GLN 56 7.25 +/- 0.35 0.448% * 0.1059% (0.25 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLN 56 10.38 +/- 0.09 0.049% * 0.2912% (0.70 0.02 0.02) = 0.000% HA ASP- 70 - HN GLN 56 18.74 +/- 0.34 0.001% * 0.0848% (0.20 0.02 0.02) = 0.000% HB THR 42 - HN GLN 56 26.07 +/- 0.44 0.000% * 0.3735% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 23.40 +/- 0.31 0.000% * 0.0667% (0.16 0.02 0.02) = 0.000% HA SER 103 - HN GLN 56 40.92 +/- 3.68 0.000% * 0.3677% (0.88 0.02 0.02) = 0.000% HA TYR 107 - HN GLN 56 50.13 +/- 6.86 0.000% * 0.3604% (0.87 0.02 0.02) = 0.000% HA SER 113 - HN GLN 56 63.62 +/-11.04 0.000% * 0.3802% (0.91 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.46, residual support = 232.5: HG2 GLN 56 - HN GLN 56 3.64 +/- 0.15 99.962% * 99.8427% (0.56 6.46 232.49) = 100.000% kept HG2 GLU- 60 - HN GLN 56 13.70 +/- 0.76 0.038% * 0.1573% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLN 56 10.67 +/- 0.16 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.31 A violated in 20 structures by 6.36 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.71, residual support = 21.7: HB3 PHE 51 - HN GLN 56 3.76 +/- 0.13 99.997% * 98.9250% (0.77 3.71 21.68) = 100.000% kept HB2 ASP- 93 - HN GLN 56 22.72 +/- 1.70 0.002% * 0.6367% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 56 26.36 +/- 0.35 0.001% * 0.4383% (0.63 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 3.61, residual support = 21.7: HA PHE 51 - HN GLN 56 3.98 +/- 0.11 99.781% * 99.3116% (0.92 3.61 21.68) = 99.999% kept HA LEU 7 - HN GLN 56 11.51 +/- 0.31 0.175% * 0.3333% (0.56 0.02 0.02) = 0.001% HA THR 11 - HN GLN 56 14.91 +/- 0.46 0.037% * 0.2464% (0.41 0.02 0.02) = 0.000% HA MET 46 - HN GLN 56 19.73 +/- 0.25 0.007% * 0.1088% (0.18 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.51, residual support = 21.7: QD PHE 51 - HN GLN 56 3.45 +/- 0.18 99.977% * 99.5686% (0.77 5.51 21.68) = 100.000% kept QD TYR 5 - HN GLN 56 14.12 +/- 0.37 0.023% * 0.4314% (0.91 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 5.33, residual support = 232.5: HE21 GLN 56 - HN GLN 56 4.54 +/- 0.41 98.812% * 99.1192% (0.88 5.33 232.49) = 99.996% kept HN TYR 77 - HN GLN 56 9.99 +/- 0.38 0.982% * 0.3643% (0.87 0.02 0.02) = 0.004% T HN ASP- 75 - HN GLN 56 13.17 +/- 0.58 0.190% * 0.3851% (0.92 0.02 0.02) = 0.001% T HD21 ASN 88 - HN GLN 56 19.89 +/- 0.71 0.016% * 0.1314% (0.31 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 868 (3.83, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 0.0199, residual support = 0.0199: HD2 PRO 17 - HN GLN 56 16.36 +/- 1.27 60.822% * 16.8335% (0.63 0.02 0.02) = 56.919% kept HA LEU 31 - HN GLN 56 19.35 +/- 0.42 22.627% * 17.7952% (0.67 0.02 0.02) = 22.384% kept HA1 GLY 64 - HN GLN 56 20.46 +/- 0.36 15.894% * 22.6221% (0.85 0.02 0.02) = 19.989% kept QB SER 103 - HN GLN 56 36.92 +/- 3.22 0.580% * 18.7283% (0.70 0.02 0.02) = 0.604% QB SER 113 - HN GLN 56 57.01 +/-10.29 0.078% * 24.0209% (0.90 0.02 0.02) = 0.104% Distance limit 5.11 A violated in 20 structures by 9.90 A, eliminated. Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 5.79, residual support = 38.3: O HB3 ASP- 75 - HN ASP- 75 2.82 +/- 0.41 99.384% * 96.0196% (0.39 5.79 38.28) = 99.996% kept HB3 ASP- 6 - HN ASP- 75 6.89 +/- 0.31 0.588% * 0.5538% (0.65 0.02 22.22) = 0.003% HB3 ASP- 70 - HN ASP- 75 12.84 +/- 0.39 0.017% * 0.6161% (0.72 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 75 17.38 +/- 0.53 0.003% * 0.6161% (0.72 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 75 15.19 +/- 0.42 0.006% * 0.2010% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 75 19.49 +/- 0.53 0.001% * 0.5538% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 75 27.27 +/- 3.98 0.000% * 0.5854% (0.69 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 75 30.39 +/- 4.76 0.000% * 0.5854% (0.69 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 75 23.30 +/- 1.24 0.000% * 0.1595% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 75 35.84 +/- 5.92 0.000% * 0.1091% (0.13 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.02 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 8.0, residual support = 96.0: HB2 ARG+ 74 - HN ASP- 75 2.22 +/- 0.34 99.975% * 99.1108% (0.94 8.00 95.97) = 100.000% kept HB3 LYS+ 58 - HN ASP- 75 10.94 +/- 0.43 0.009% * 0.2237% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 75 11.33 +/- 0.70 0.008% * 0.0623% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 75 12.93 +/- 0.38 0.004% * 0.0938% (0.35 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 75 16.31 +/- 0.31 0.001% * 0.1910% (0.72 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 75 15.01 +/- 1.30 0.002% * 0.0556% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 75 14.65 +/- 0.33 0.002% * 0.0474% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 20.79 +/- 0.30 0.000% * 0.0438% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 75 66.58 +/-12.56 0.000% * 0.1717% (0.65 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 6.96, residual support = 96.0: O HA ARG+ 74 - HN ASP- 75 2.95 +/- 0.19 63.469% * 72.0298% (0.94 7.04 95.97) = 84.133% kept HD2 ARG+ 74 - HN ASP- 75 3.68 +/- 0.91 30.916% * 27.8696% (0.39 6.56 95.97) = 15.856% kept QB TYR 77 - HN ASP- 75 4.71 +/- 0.33 5.615% * 0.1006% (0.46 0.02 9.12) = 0.010% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 7.16, residual support = 96.0: HB3 ARG+ 74 - HN ASP- 75 3.18 +/- 0.64 100.000% *100.0000% (0.94 7.16 95.97) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.81, residual support = 65.4: QD TYR 5 - HN ASP- 75 3.82 +/- 0.37 99.869% * 99.8076% (0.91 7.81 65.40) = 100.000% kept QD PHE 51 - HN ASP- 75 11.90 +/- 0.51 0.131% * 0.1924% (0.69 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 5.84, residual support = 65.4: QE TYR 5 - HN ASP- 75 4.18 +/- 0.28 100.000% *100.0000% (0.87 5.84 65.40) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.79, residual support = 38.3: O HA ASP- 75 - HN ASP- 75 2.87 +/- 0.07 99.410% * 98.2224% (0.91 5.79 38.28) = 99.998% kept HA LYS+ 69 - HN ASP- 75 6.87 +/- 0.28 0.555% * 0.3152% (0.85 0.02 0.02) = 0.002% HA ASP- 55 - HN ASP- 75 12.86 +/- 0.52 0.013% * 0.2814% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 75 16.01 +/- 0.34 0.003% * 0.2935% (0.79 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 75 12.50 +/- 0.50 0.015% * 0.0615% (0.17 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 75 18.44 +/- 0.59 0.001% * 0.2686% (0.72 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 21.44 +/- 0.74 0.001% * 0.2935% (0.79 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 18.79 +/- 0.40 0.001% * 0.1319% (0.35 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 21.26 +/- 0.36 0.001% * 0.1319% (0.35 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 7.16, residual support = 96.0: HD3 ARG+ 74 - HN ASP- 75 3.10 +/- 1.02 99.878% * 98.5521% (0.93 7.16 95.97) = 100.000% kept HB2 ASP- 70 - HN ASP- 75 12.36 +/- 0.31 0.066% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 75 15.32 +/- 0.57 0.019% * 0.2656% (0.89 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 75 15.58 +/- 0.45 0.017% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 75 15.83 +/- 0.46 0.016% * 0.2249% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 75 20.90 +/- 0.58 0.003% * 0.2592% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 75 23.32 +/- 0.81 0.002% * 0.1929% (0.65 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 75 31.41 +/- 3.72 0.000% * 0.0556% (0.19 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 4.52, residual support = 16.6: T HN GLY 76 - HN ASP- 75 4.48 +/- 0.14 68.062% * 43.3130% (0.82 4.17 13.21) = 62.124% kept T HN ASP- 6 - HN ASP- 75 5.14 +/- 0.34 31.841% * 56.4472% (0.87 5.10 22.22) = 37.876% kept HN HIS 80 - HN ASP- 75 13.38 +/- 0.39 0.096% * 0.2397% (0.94 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.16, residual support = 96.0: HG2 ARG+ 74 - HN ASP- 75 3.58 +/- 0.71 99.932% * 98.9368% (0.94 7.16 95.97) = 100.000% kept QG2 THR 10 - HN ASP- 75 14.65 +/- 0.33 0.033% * 0.2172% (0.74 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 75 16.71 +/- 0.46 0.016% * 0.2620% (0.89 0.02 0.02) = 0.000% HG13 ILE 48 - HN ASP- 75 16.75 +/- 0.88 0.016% * 0.0691% (0.24 0.02 0.02) = 0.000% QG2 THR 42 - HN ASP- 75 23.30 +/- 0.52 0.002% * 0.1139% (0.39 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 75 44.14 +/- 9.30 0.000% * 0.2769% (0.94 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 75 64.66 +/-12.44 0.000% * 0.1242% (0.42 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 0.02, residual support = 0.02: QD1 LEU 61 - HN ASP- 75 9.86 +/- 0.53 58.204% * 37.3551% (0.94 0.02 0.02) = 69.788% kept QG2 ILE 48 - HN ASP- 75 11.32 +/- 0.38 25.429% * 24.2190% (0.61 0.02 0.02) = 19.768% kept QD2 LEU 35 - HN ASP- 75 13.06 +/- 0.43 10.933% * 21.1958% (0.53 0.02 0.02) = 7.438% kept QG2 THR 10 - HN ASP- 75 14.65 +/- 0.33 5.434% * 17.2300% (0.43 0.02 0.02) = 3.005% kept Distance limit 5.45 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 0.0198, residual support = 0.0198: HA GLU- 60 - HN ASP- 75 15.69 +/- 0.57 92.759% * 86.6072% (0.94 0.02 0.02) = 98.807% kept HA ASP- 83 - HN ASP- 75 24.02 +/- 0.39 7.241% * 13.3928% (0.15 0.02 0.02) = 1.193% Distance limit 5.33 A violated in 20 structures by 10.36 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 7.16, residual support = 96.0: HG3 ARG+ 74 - HN ASP- 75 3.27 +/- 1.08 99.922% * 99.2912% (0.94 7.16 95.97) = 100.000% kept QG2 THR 10 - HN ASP- 75 14.65 +/- 0.33 0.034% * 0.2654% (0.90 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 75 16.38 +/- 0.56 0.021% * 0.2792% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HN ASP- 75 17.54 +/- 0.79 0.013% * 0.0778% (0.26 0.02 0.02) = 0.000% QD1 LEU 37 - HN ASP- 75 18.39 +/- 0.81 0.010% * 0.0864% (0.29 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 5.82, residual support = 65.4: HA TYR 5 - HN ASP- 75 4.62 +/- 0.33 98.798% * 99.7488% (0.94 5.82 65.40) = 99.997% kept HA LYS+ 21 - HN ASP- 75 9.72 +/- 0.25 1.202% * 0.2512% (0.69 0.02 0.02) = 0.003% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 31.20 +/- 2.89 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 26.83 A, eliminated. Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.63, residual support = 4.63: O QB SER 103 - HN SER 103 2.44 +/- 0.22 99.998% * 95.5959% (0.94 1.63 4.63) = 100.000% kept HA1 GLY 64 - HN SER 103 22.53 +/- 3.25 0.000% * 1.1328% (0.91 0.02 0.02) = 0.000% QB SER 95 - HN SER 103 19.41 +/- 2.10 0.001% * 0.3264% (0.26 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 24.36 +/- 4.09 0.000% * 0.4004% (0.32 0.02 0.02) = 0.000% HB THR 41 - HN SER 103 27.30 +/- 5.22 0.000% * 0.3264% (0.26 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 29.60 +/- 2.27 0.000% * 0.8063% (0.65 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 29.49 +/- 4.27 0.000% * 0.2613% (0.21 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 103 39.78 +/- 4.07 0.000% * 1.1506% (0.92 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 888 (4.43, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 1.17, residual support = 2.82: O HA SER 103 - HN SER 103 2.90 +/- 0.02 22.876% * 77.4157% (0.79 1.31 4.63) = 56.488% kept O HA MET 102 - HN SER 103 2.36 +/- 0.16 77.122% * 17.6879% (0.23 1.00 0.47) = 43.512% kept HA TYR 107 - HN SER 103 14.75 +/- 1.09 0.001% * 1.2306% (0.82 0.02 0.02) = 0.000% HB THR 42 - HN SER 103 22.05 +/- 5.19 0.001% * 0.8032% (0.53 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 32.67 +/- 2.06 0.000% * 1.0302% (0.68 0.02 0.02) = 0.000% HA TYR 77 - HN SER 103 36.28 +/- 4.22 0.000% * 1.0842% (0.72 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 34.11 +/- 2.73 0.000% * 0.3945% (0.26 0.02 0.02) = 0.000% HA GLN 56 - HN SER 103 40.63 +/- 3.31 0.000% * 0.3538% (0.23 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.45, residual support = 38.9: O HA THR 42 - HN VAL 43 2.20 +/- 0.06 99.985% * 99.0301% (0.53 5.45 38.89) = 100.000% kept HA ARG+ 47 - HN VAL 43 9.72 +/- 0.30 0.014% * 0.1069% (0.15 0.02 0.02) = 0.000% HA PRO 17 - HN VAL 43 17.72 +/- 0.81 0.000% * 0.2487% (0.36 0.02 0.02) = 0.000% HA ASP- 15 - HN VAL 43 18.82 +/- 0.97 0.000% * 0.3079% (0.45 0.02 0.02) = 0.000% HA LEU 61 - HN VAL 43 16.48 +/- 0.49 0.001% * 0.0520% (0.08 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 17.54 +/- 0.34 0.000% * 0.0520% (0.08 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 59.77 +/-10.25 0.000% * 0.2023% (0.29 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.335, support = 5.86, residual support = 80.7: QG1 VAL 43 - HN VAL 43 2.24 +/- 0.60 63.065% * 41.3429% (0.31 5.33 80.71) = 55.735% kept QG2 VAL 43 - HN VAL 43 2.93 +/- 0.86 35.747% * 57.9176% (0.36 6.53 80.71) = 44.258% kept QG2 THR 41 - HN VAL 43 4.44 +/- 0.35 1.173% * 0.2688% (0.55 0.02 0.02) = 0.007% QG1 VAL 38 - HN VAL 43 8.83 +/- 0.55 0.014% * 0.1230% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 43 13.42 +/- 0.73 0.001% * 0.2715% (0.55 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 43 26.16 +/- 6.38 0.000% * 0.0763% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 5.82, residual support = 80.7: O HA VAL 43 - HN VAL 43 2.80 +/- 0.05 99.999% * 99.7404% (0.45 5.82 80.71) = 100.000% kept HA2 GLY 59 - HN VAL 43 19.86 +/- 0.57 0.001% * 0.2596% (0.34 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.42, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.425, support = 5.67, residual support = 38.9: HB THR 42 - HN VAL 43 3.64 +/- 0.39 99.978% * 98.0068% (0.42 5.67 38.89) = 100.000% kept HA SER 103 - HN VAL 43 22.44 +/- 4.81 0.006% * 0.4369% (0.54 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 43 20.19 +/- 0.51 0.004% * 0.2030% (0.25 0.02 0.02) = 0.000% HA TYR 77 - HN VAL 43 21.43 +/- 0.57 0.003% * 0.2563% (0.31 0.02 0.02) = 0.000% HA MET 102 - HN VAL 43 20.67 +/- 3.78 0.006% * 0.0613% (0.08 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 43 24.01 +/- 0.69 0.002% * 0.1861% (0.23 0.02 0.02) = 0.000% HA TYR 107 - HN VAL 43 32.23 +/- 7.43 0.001% * 0.4437% (0.55 0.02 0.02) = 0.000% HA SER 113 - HN VAL 43 47.81 +/- 9.25 0.000% * 0.4060% (0.50 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 3 structures by 0.14 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 5.82, residual support = 80.7: O HB VAL 43 - HN VAL 43 2.93 +/- 0.48 99.587% * 98.4772% (0.34 5.82 80.71) = 99.999% kept HB VAL 38 - HN VAL 43 8.96 +/- 0.52 0.214% * 0.1103% (0.11 0.02 0.02) = 0.000% HB2 LEU 28 - HN VAL 43 12.59 +/- 0.81 0.026% * 0.5380% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN VAL 43 9.63 +/- 0.31 0.121% * 0.1103% (0.11 0.02 1.52) = 0.000% HB2 LEU 31 - HN VAL 43 11.16 +/- 0.42 0.052% * 0.1103% (0.11 0.02 0.02) = 0.000% HG3 GLN 56 - HN VAL 43 26.39 +/- 0.72 0.000% * 0.5562% (0.55 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 25.30 +/- 0.66 0.000% * 0.0976% (0.10 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 9.68, residual support = 68.3: T HN ASP- 44 - HN VAL 43 2.61 +/- 0.18 99.996% * 99.6695% (0.50 9.68 68.27) = 100.000% kept HN LYS+ 92 - HN VAL 43 14.77 +/- 0.88 0.004% * 0.1300% (0.31 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 20.77 +/- 0.30 0.000% * 0.0573% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HN VAL 43 35.99 +/- 7.91 0.000% * 0.1030% (0.25 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 49.88 +/- 9.29 0.000% * 0.0402% (0.10 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.425, support = 5.49, residual support = 38.9: QG2 THR 42 - HN VAL 43 3.50 +/- 0.33 99.526% * 98.7893% (0.42 5.49 38.89) = 99.998% kept HG13 ILE 48 - HN VAL 43 8.95 +/- 0.43 0.432% * 0.4346% (0.51 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 43 13.42 +/- 0.73 0.040% * 0.3295% (0.39 0.02 0.02) = 0.000% HB3 LEU 57 - HN VAL 43 20.83 +/- 0.70 0.003% * 0.1048% (0.12 0.02 0.02) = 0.000% QG LYS+ 118 - HN VAL 43 56.99 +/- 9.30 0.000% * 0.3418% (0.40 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 0.02, residual support = 1.52: HN LYS+ 34 - HN VAL 43 7.41 +/- 0.25 100.000% *100.0000% (0.45 0.02 1.52) = 100.000% kept Distance limit 5.18 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 4.22, residual support = 38.2: HG2 GLU- 36 - HN VAL 43 4.27 +/- 0.26 99.757% * 99.2731% (0.55 4.22 38.17) = 99.999% kept QB ASN 88 - HN VAL 43 11.96 +/- 0.40 0.226% * 0.2671% (0.31 0.02 0.02) = 0.001% HB2 TYR 5 - HN VAL 43 19.79 +/- 0.53 0.011% * 0.2115% (0.25 0.02 0.02) = 0.000% HB2 ASP- 6 - HN VAL 43 21.55 +/- 0.50 0.006% * 0.2482% (0.29 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 5.98, residual support = 38.2: HG3 GLU- 36 - HN VAL 43 3.03 +/- 0.42 98.725% * 98.3766% (0.53 5.98 38.17) = 99.999% kept HG2 MET 46 - HN VAL 43 6.77 +/- 0.27 1.167% * 0.0688% (0.11 0.02 29.22) = 0.001% HG2 GLN 49 - HN VAL 43 14.52 +/- 0.70 0.012% * 0.2524% (0.40 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 43 13.35 +/- 0.97 0.021% * 0.1304% (0.21 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 43 13.39 +/- 2.36 0.030% * 0.0536% (0.09 0.02 0.02) = 0.000% QG GLU- 94 - HN VAL 43 14.69 +/- 1.22 0.012% * 0.1186% (0.19 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 43 17.67 +/- 0.28 0.003% * 0.3208% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HN VAL 43 15.44 +/- 0.32 0.008% * 0.1304% (0.21 0.02 0.02) = 0.000% HG LEU 68 - HN VAL 43 16.24 +/- 0.59 0.006% * 0.1304% (0.21 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 43 16.08 +/- 3.20 0.011% * 0.0688% (0.11 0.02 0.02) = 0.000% HB2 LEU 68 - HN VAL 43 18.05 +/- 0.56 0.003% * 0.0966% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 43 20.25 +/- 0.86 0.002% * 0.0966% (0.15 0.02 0.02) = 0.000% HG2 GLU- 3 - HN VAL 43 24.82 +/- 1.17 0.000% * 0.1558% (0.25 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.45, support = 0.0195, residual support = 0.0195: HB2 LEU 61 - HN VAL 43 13.72 +/- 0.58 29.108% * 20.9441% (0.55 0.02 0.02) = 42.692% kept HD2 LYS+ 20 - HN VAL 43 14.85 +/- 0.42 18.174% * 21.1781% (0.55 0.02 0.02) = 26.953% kept QD1 LEU 71 - HN VAL 43 12.98 +/- 0.31 40.338% * 7.2885% (0.19 0.02 0.02) = 20.588% kept HB3 LYS+ 66 - HN VAL 43 19.87 +/- 0.39 3.146% * 20.9441% (0.55 0.02 0.02) = 4.614% kept QB ARG+ 78 - HN VAL 43 17.43 +/- 0.53 6.902% * 5.9409% (0.15 0.02 0.02) = 2.871% kept QB GLU- 3 - HN VAL 43 22.17 +/- 0.45 1.636% * 17.1095% (0.45 0.02 0.02) = 1.960% QB LYS+ 109 - HN VAL 43 33.06 +/- 7.14 0.696% * 6.5949% (0.17 0.02 0.02) = 0.321% Distance limit 4.97 A violated in 20 structures by 6.23 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.315, support = 1.38, residual support = 6.18: HA LYS+ 33 - HN VAL 43 4.32 +/- 0.22 93.676% * 91.3524% (0.31 1.38 6.19) = 99.962% kept HB3 SER 45 - HN VAL 43 7.12 +/- 0.31 5.051% * 0.3160% (0.08 0.02 17.43) = 0.019% HA VAL 38 - HN VAL 43 10.11 +/- 0.43 0.613% * 1.5104% (0.36 0.02 0.02) = 0.011% QA GLY 86 - HN VAL 43 10.74 +/- 0.74 0.472% * 0.8763% (0.21 0.02 0.02) = 0.005% HB3 SER 27 - HN VAL 43 13.24 +/- 0.83 0.121% * 2.3297% (0.55 0.02 0.02) = 0.003% HD3 PRO 23 - HN VAL 43 15.74 +/- 0.30 0.041% * 1.6038% (0.38 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 43 17.30 +/- 0.37 0.023% * 0.3160% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 43 24.16 +/- 0.52 0.003% * 1.6954% (0.40 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 904 (0.97, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.54, support = 7.63, residual support = 68.3: QG2 VAL 43 - HN ASP- 44 2.87 +/- 0.41 49.376% * 85.7559% (0.61 7.85 68.27) = 86.157% kept QG1 VAL 43 - HN ASP- 44 3.10 +/- 1.10 49.540% * 13.7287% (0.12 6.23 68.27) = 13.839% kept QG2 THR 41 - HN ASP- 44 5.44 +/- 0.33 1.069% * 0.1933% (0.54 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 44 14.47 +/- 0.54 0.003% * 0.2186% (0.61 0.02 0.02) = 0.000% QG1 VAL 38 - HN ASP- 44 10.76 +/- 0.44 0.013% * 0.0302% (0.08 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 44 20.40 +/- 0.56 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN ASP- 44 24.75 +/- 0.95 0.000% * 0.0344% (0.10 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 5.6, residual support = 43.0: O HA ASP- 44 - HN ASP- 44 2.73 +/- 0.02 99.998% * 98.2428% (0.23 5.60 42.95) = 100.000% kept HA MET 102 - HN ASP- 44 19.66 +/- 3.91 0.002% * 0.9163% (0.61 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 44 22.17 +/- 0.41 0.000% * 0.7144% (0.47 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 31.96 +/- 7.04 0.000% * 0.1265% (0.08 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 9.68, residual support = 68.3: T HN VAL 43 - HN ASP- 44 2.61 +/- 0.18 99.999% * 99.9398% (0.47 9.68 68.27) = 100.000% kept HN LEU 7 - HN ASP- 44 19.31 +/- 0.31 0.001% * 0.0602% (0.14 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 7.26, residual support = 68.3: O HA VAL 43 - HN ASP- 44 3.56 +/- 0.06 99.996% * 99.7871% (0.52 7.26 68.27) = 100.000% kept HA2 GLY 59 - HN ASP- 44 19.35 +/- 0.49 0.004% * 0.2129% (0.40 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.69, residual support = 43.0: O HB3 ASP- 44 - HN ASP- 44 2.01 +/- 0.01 99.998% * 99.4656% (0.56 5.69 42.95) = 100.000% kept HB2 ASP- 90 - HN ASP- 44 14.23 +/- 1.73 0.001% * 0.2207% (0.35 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 44 15.79 +/- 0.47 0.000% * 0.2365% (0.38 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 44 19.72 +/- 0.32 0.000% * 0.0772% (0.12 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 5.08, residual support = 43.0: O HB2 ASP- 44 - HN ASP- 44 3.22 +/- 0.04 99.699% * 98.8822% (0.40 5.08 42.95) = 99.998% kept HB2 ASP- 93 - HN ASP- 44 9.12 +/- 1.66 0.300% * 0.5961% (0.61 0.02 0.02) = 0.002% HB3 PHE 51 - HN ASP- 44 21.63 +/- 0.28 0.001% * 0.5217% (0.54 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 6.18, residual support = 68.3: HB VAL 43 - HN ASP- 44 3.90 +/- 0.43 99.431% * 98.9756% (0.56 6.18 68.27) = 99.999% kept HB2 LEU 28 - HN ASP- 44 11.95 +/- 1.01 0.172% * 0.2593% (0.45 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 44 11.19 +/- 0.32 0.209% * 0.1601% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 44 11.46 +/- 0.57 0.186% * 0.1601% (0.28 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASP- 44 26.80 +/- 0.60 0.001% * 0.2982% (0.52 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 44 25.51 +/- 0.57 0.001% * 0.1468% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 4 structures by 0.19 A, kept. Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 9.92, residual support = 49.1: T HN SER 45 - HN ASP- 44 2.70 +/- 0.05 99.477% * 99.6634% (0.57 9.92 49.09) = 99.999% kept T HN GLU- 36 - HN ASP- 44 6.81 +/- 0.17 0.398% * 0.2134% (0.61 0.02 5.51) = 0.001% HN LEU 37 - HN ASP- 44 8.25 +/- 0.18 0.126% * 0.1232% (0.35 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 5.35, residual support = 15.2: QG2 THR 42 - HN ASP- 44 3.70 +/- 0.70 99.026% * 98.6414% (0.57 5.36 15.18) = 99.996% kept HG13 ILE 48 - HN ASP- 44 8.80 +/- 0.53 0.927% * 0.3982% (0.62 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 44 14.47 +/- 0.54 0.039% * 0.2849% (0.44 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 44 20.93 +/- 0.62 0.005% * 0.1498% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ASP- 44 25.25 +/- 0.80 0.001% * 0.0790% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 44 35.14 +/- 7.49 0.001% * 0.0888% (0.14 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 44 57.05 +/- 8.92 0.000% * 0.3579% (0.56 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 7.97, residual support = 29.5: HN MET 46 - HN ASP- 44 4.46 +/- 0.16 99.843% * 99.9043% (0.57 7.97 29.54) = 100.000% kept HN ASP- 63 - HN ASP- 44 13.59 +/- 0.54 0.132% * 0.0419% (0.10 0.02 0.02) = 0.000% QD PHE 16 - HN ASP- 44 17.99 +/- 0.93 0.025% * 0.0537% (0.12 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 4.09, residual support = 15.2: HA THR 42 - HN ASP- 44 3.81 +/- 0.35 99.395% * 98.6270% (0.57 4.09 15.18) = 99.999% kept HA ARG+ 47 - HN ASP- 44 9.18 +/- 0.21 0.557% * 0.1614% (0.19 0.02 0.02) = 0.001% HA PRO 17 - HN ASP- 44 19.52 +/- 0.72 0.006% * 0.3591% (0.43 0.02 0.02) = 0.000% HA ASP- 15 - HN ASP- 44 20.43 +/- 0.84 0.004% * 0.4367% (0.52 0.02 0.02) = 0.000% HA LEU 61 - HN ASP- 44 15.66 +/- 0.45 0.024% * 0.0807% (0.10 0.02 0.02) = 0.000% HA SER 67 - HN ASP- 44 17.23 +/- 0.58 0.014% * 0.0807% (0.10 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 44 59.83 +/- 9.88 0.000% * 0.2545% (0.30 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 3.44, residual support = 31.4: HB3 SER 45 - HN ASP- 44 6.15 +/- 0.13 30.920% * 76.0714% (0.59 4.56 49.09) = 63.540% kept HA LYS+ 33 - HN ASP- 44 5.48 +/- 0.40 61.079% * 22.0728% (0.52 1.50 0.53) = 36.419% kept HB THR 41 - HN ASP- 44 8.62 +/- 0.40 4.335% * 0.1856% (0.33 0.02 0.02) = 0.022% QB SER 95 - HN ASP- 44 10.00 +/- 0.82 1.831% * 0.1856% (0.33 0.02 0.02) = 0.009% HA VAL 39 - HN ASP- 44 11.18 +/- 0.55 0.918% * 0.2140% (0.38 0.02 0.02) = 0.005% HA VAL 38 - HN ASP- 44 12.56 +/- 0.29 0.427% * 0.2696% (0.47 0.02 0.02) = 0.003% HB3 SER 27 - HN ASP- 44 12.74 +/- 0.95 0.399% * 0.0786% (0.14 0.02 0.02) = 0.001% HA LEU 68 - HN ASP- 44 17.23 +/- 0.43 0.062% * 0.3338% (0.59 0.02 0.02) = 0.001% HB3 SER 67 - HN ASP- 44 19.81 +/- 0.56 0.027% * 0.3060% (0.54 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 44 34.93 +/- 7.23 0.003% * 0.2825% (0.50 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.04 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.203, support = 0.0195, residual support = 0.0195: QG2 VAL 84 - HN ASP- 44 6.85 +/- 0.19 32.539% * 9.7316% (0.25 0.02 0.02) = 47.522% kept QG1 VAL 84 - HN ASP- 44 6.58 +/- 0.41 41.732% * 4.1456% (0.11 0.02 0.02) = 25.963% kept QG2 VAL 39 - HN ASP- 44 7.87 +/- 0.53 14.602% * 5.2701% (0.14 0.02 0.02) = 11.548% kept QD2 LEU 28 - HN ASP- 44 9.38 +/- 1.20 6.170% * 7.3061% (0.19 0.02 0.02) = 6.765% kept QG2 ILE 79 - HN ASP- 44 10.84 +/- 0.34 2.063% * 10.6127% (0.28 0.02 0.02) = 3.286% kept QD2 LEU 61 - HN ASP- 44 12.86 +/- 0.75 0.765% * 22.8446% (0.60 0.02 0.02) = 2.622% kept QG2 ILE 9 - HN ASP- 44 11.47 +/- 0.30 1.471% * 4.6845% (0.12 0.02 0.02) = 1.034% QG2 THR 10 - HN ASP- 44 14.47 +/- 0.54 0.366% * 15.1448% (0.40 0.02 0.02) = 0.831% HG LEU 71 - HN ASP- 44 17.14 +/- 0.54 0.133% * 14.3575% (0.38 0.02 0.02) = 0.288% QD2 LEU 7 - HN ASP- 44 16.60 +/- 0.39 0.159% * 5.9025% (0.15 0.02 0.02) = 0.140% Distance limit 5.50 A violated in 4 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.295, support = 3.43, residual support = 8.35: HG3 GLU- 36 - HN ASP- 44 5.46 +/- 0.32 85.606% * 52.9350% (0.28 3.62 5.51) = 88.194% kept HG2 MET 46 - HN ASP- 44 7.51 +/- 0.20 13.381% * 45.2880% (0.43 2.02 29.54) = 11.794% kept QG GLU- 94 - HN ASP- 44 12.75 +/- 1.27 0.678% * 0.5655% (0.54 0.02 0.02) = 0.007% HG2 GLN 49 - HN ASP- 44 14.38 +/- 0.60 0.276% * 0.6461% (0.61 0.02 0.02) = 0.003% HG2 PRO 23 - HN ASP- 44 18.52 +/- 0.35 0.059% * 0.5655% (0.54 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 6.03, residual support = 159.9: O HB2 ASN 12 - HN ASN 12 3.55 +/- 0.04 99.094% * 99.1691% (0.87 6.03 159.92) = 99.997% kept HD2 ARG+ 47 - HN ASN 12 8.29 +/- 1.02 0.819% * 0.2801% (0.74 0.02 0.02) = 0.002% HB2 PHE 91 - HN ASN 12 12.05 +/- 1.06 0.079% * 0.2908% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ASN 12 17.77 +/- 1.33 0.008% * 0.1764% (0.47 0.02 0.02) = 0.000% HB2 TYR 107 - HN ASN 12 42.25 +/- 7.96 0.000% * 0.0836% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 5.41, residual support = 31.2: QG2 THR 11 - HN ASN 12 4.32 +/- 0.11 41.244% * 51.6238% (0.88 6.00 42.76) = 58.419% kept QG2 THR 10 - HN ASN 12 4.55 +/- 0.38 33.352% * 38.3109% (0.81 4.83 15.30) = 35.058% kept QG2 THR 14 - HN ASN 12 4.98 +/- 0.99 25.024% * 9.4984% (0.30 3.21 13.06) = 6.522% kept HG3 ARG+ 78 - HN ASN 12 10.28 +/- 0.88 0.250% * 0.0433% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ASN 12 13.34 +/- 0.92 0.052% * 0.1506% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASN 12 13.83 +/- 0.27 0.039% * 0.1732% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 12 14.16 +/- 0.36 0.034% * 0.0913% (0.47 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASN 12 19.65 +/- 0.56 0.005% * 0.0433% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASN 12 24.92 +/- 0.91 0.001% * 0.0652% (0.33 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.03, residual support = 159.9: O HB3 ASN 12 - HN ASN 12 2.51 +/- 0.19 100.000% *100.0000% (0.87 6.03 159.92) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 5.86, residual support = 42.8: O HA THR 11 - HN ASN 12 2.31 +/- 0.12 99.921% * 99.5550% (0.89 5.86 42.76) = 100.000% kept HA MET 46 - HN ASN 12 7.90 +/- 0.58 0.077% * 0.3051% (0.80 0.02 0.02) = 0.000% HA PHE 51 - HN ASN 12 13.96 +/- 0.46 0.002% * 0.1399% (0.37 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.50, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.798, support = 6.21, residual support = 42.8: HB THR 11 - HN ASN 12 3.21 +/- 0.21 92.532% * 97.9225% (0.80 6.21 42.76) = 99.988% kept HA ALA 13 - HN ASN 12 5.02 +/- 0.18 6.456% * 0.1200% (0.30 0.02 35.73) = 0.009% HA THR 14 - HN ASN 12 7.09 +/- 0.10 0.833% * 0.3327% (0.84 0.02 13.06) = 0.003% HA ASP- 90 - HN ASN 12 11.20 +/- 0.60 0.057% * 0.2817% (0.71 0.02 0.02) = 0.000% HA THR 41 - HN ASN 12 10.94 +/- 0.82 0.063% * 0.1712% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HN ASN 12 15.72 +/- 0.87 0.008% * 0.3448% (0.87 0.02 0.02) = 0.000% HA THR 62 - HN ASN 12 15.17 +/- 0.48 0.009% * 0.2275% (0.58 0.02 0.02) = 0.000% HA SER 45 - HN ASN 12 12.12 +/- 0.53 0.033% * 0.0543% (0.14 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 12 15.67 +/- 0.21 0.007% * 0.0616% (0.16 0.02 0.02) = 0.000% HA MET 96 - HN ASN 12 21.79 +/- 1.77 0.001% * 0.3517% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN ASN 12 22.43 +/- 0.35 0.001% * 0.1320% (0.33 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.46, residual support = 159.9: O HA ASN 12 - HN ASN 12 2.79 +/- 0.07 99.972% * 99.2968% (0.40 5.46 159.92) = 100.000% kept HA GLN 49 - HN ASN 12 10.94 +/- 0.39 0.028% * 0.7032% (0.77 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.547, support = 5.19, residual support = 49.7: QG1 VAL 82 - HN ASN 12 3.50 +/- 0.45 79.013% * 70.9858% (0.58 5.23 53.08) = 91.154% kept QG2 THR 10 - HN ASN 12 4.55 +/- 0.38 19.122% * 28.4595% (0.25 4.83 15.30) = 8.844% kept QD1 ILE 48 - HN ASN 12 7.39 +/- 0.58 1.362% * 0.0648% (0.14 0.02 0.02) = 0.001% QD1 ILE 79 - HN ASN 12 10.09 +/- 0.53 0.175% * 0.0935% (0.20 0.02 0.02) = 0.000% QD1 LEU 31 - HN ASN 12 10.40 +/- 0.58 0.153% * 0.1047% (0.22 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASN 12 10.33 +/- 0.69 0.150% * 0.0935% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASN 12 13.79 +/- 0.27 0.025% * 0.1047% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASN 12 20.68 +/- 0.29 0.002% * 0.0935% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.551, support = 4.23, residual support = 11.7: HE1 HIS 80 - HN ASN 12 3.19 +/- 0.56 80.673% * 33.7183% (0.54 3.35 11.13) = 68.425% kept HN THR 14 - HN ASN 12 4.25 +/- 0.10 18.971% * 66.1647% (0.58 6.16 13.06) = 31.574% kept HN THR 41 - HN ASN 12 9.31 +/- 0.62 0.220% * 0.0513% (0.14 0.02 0.02) = 0.000% QE PHE 91 - HN ASN 12 9.86 +/- 0.73 0.136% * 0.0658% (0.18 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 4.67, residual support = 14.7: QG2 THR 10 - HN ASN 12 4.55 +/- 0.38 63.480% * 90.2707% (0.74 4.83 15.30) = 95.597% kept QG1 VAL 39 - HN ASN 12 5.41 +/- 1.02 31.746% * 8.2486% (0.27 1.19 0.55) = 4.368% kept QG2 VAL 38 - HN ASN 12 7.10 +/- 0.36 4.498% * 0.4452% (0.88 0.02 0.02) = 0.033% QD1 LEU 7 - HN ASN 12 13.30 +/- 0.58 0.102% * 0.2186% (0.43 0.02 0.02) = 0.000% QG1 VAL 73 - HN ASN 12 13.49 +/- 0.25 0.092% * 0.1386% (0.27 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASN 12 14.05 +/- 0.29 0.072% * 0.1249% (0.25 0.02 0.02) = 0.000% QG1 VAL 97 - HN ASN 12 20.32 +/- 2.42 0.011% * 0.1386% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASN 12 49.78 +/- 9.75 0.000% * 0.4146% (0.82 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.815, support = 6.13, residual support = 34.5: QB ALA 13 - HN ASN 12 4.00 +/- 0.23 65.370% * 87.8661% (0.86 6.21 35.73) = 93.944% kept QG2 THR 10 - HN ASN 12 4.55 +/- 0.38 34.185% * 10.8292% (0.14 4.83 15.30) = 6.055% kept HG13 ILE 9 - HN ASN 12 10.41 +/- 0.63 0.220% * 0.1000% (0.30 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ASN 12 10.81 +/- 0.90 0.184% * 0.0731% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 12 15.28 +/- 0.39 0.021% * 0.2849% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASN 12 17.54 +/- 0.71 0.009% * 0.2926% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN ASN 12 18.99 +/- 0.36 0.006% * 0.2014% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASN 12 22.25 +/- 0.41 0.002% * 0.2874% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASN 12 20.99 +/- 0.35 0.003% * 0.0653% (0.20 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 2.96, residual support = 53.1: HA VAL 82 - HN ASN 12 3.27 +/- 0.79 99.945% * 97.5772% (0.84 2.96 53.08) = 100.000% kept HA ASP- 55 - HN ASN 12 14.98 +/- 0.68 0.028% * 0.3950% (0.50 0.02 0.02) = 0.000% HB2 SER 27 - HN ASN 12 20.27 +/- 0.52 0.003% * 0.6052% (0.77 0.02 0.02) = 0.000% HB THR 62 - HN ASN 12 15.94 +/- 0.64 0.015% * 0.1076% (0.14 0.02 0.02) = 0.000% HA SER 95 - HN ASN 12 20.53 +/- 0.94 0.004% * 0.3671% (0.47 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 12 19.81 +/- 0.30 0.004% * 0.2380% (0.30 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASN 12 47.17 +/- 9.63 0.000% * 0.4231% (0.54 0.02 0.02) = 0.000% HA THR 111 - HN ASN 12 51.91 +/-11.14 0.000% * 0.2868% (0.37 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.36, residual support = 12.5: O HA GLU- 94 - HN SER 95 2.75 +/- 0.58 90.536% * 96.6877% (0.57 3.36 12.49) = 99.942% kept HB THR 62 - HN SER 95 5.50 +/- 1.02 9.425% * 0.5395% (0.53 0.02 0.02) = 0.058% HA LEU 71 - HN SER 95 12.48 +/- 0.97 0.027% * 0.8584% (0.85 0.02 0.02) = 0.000% HA MET 26 - HN SER 95 14.99 +/- 0.54 0.006% * 0.5754% (0.57 0.02 0.02) = 0.000% HA LEU 35 - HN SER 95 16.87 +/- 0.98 0.003% * 0.6798% (0.67 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 95 16.98 +/- 1.59 0.002% * 0.2745% (0.27 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 45.49 +/- 6.14 0.000% * 0.2473% (0.24 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 40.00 +/- 4.45 0.000% * 0.1372% (0.14 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 3.1, residual support = 8.52: HN MET 96 - HN SER 95 3.05 +/- 0.47 95.837% * 93.9259% (0.46 3.10 8.52) = 99.986% kept HN GLY 64 - HN SER 95 6.54 +/- 1.18 4.038% * 0.2874% (0.22 0.02 0.02) = 0.013% HN LYS+ 99 - HN SER 95 11.03 +/- 1.04 0.055% * 0.6991% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HN SER 95 11.50 +/- 0.79 0.049% * 0.2566% (0.20 0.02 0.02) = 0.000% HN TYR 100 - HN SER 95 14.50 +/- 1.12 0.010% * 0.3205% (0.24 0.02 0.02) = 0.000% HN GLY 86 - HN SER 95 16.53 +/- 1.19 0.006% * 0.2874% (0.22 0.02 0.02) = 0.000% HN GLY 87 - HN SER 95 16.70 +/- 0.69 0.005% * 0.3205% (0.24 0.02 0.02) = 0.000% HN TYR 107 - HN SER 95 33.73 +/- 3.26 0.000% * 1.1501% (0.88 0.02 0.02) = 0.000% HN GLY 108 - HN SER 95 36.32 +/- 3.60 0.000% * 0.6991% (0.53 0.02 0.02) = 0.000% HN SER 113 - HN SER 95 48.81 +/- 6.98 0.000% * 1.0904% (0.83 0.02 0.02) = 0.000% HN ALA 116 - HN SER 95 58.56 +/- 8.23 0.000% * 0.9628% (0.74 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 95 13.27 +/- 1.00 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.75 A violated in 20 structures by 8.52 A, eliminated. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 10.5: O QB SER 95 - HN SER 95 2.80 +/- 0.38 99.403% * 96.2809% (0.83 3.08 10.45) = 99.999% kept HA1 GLY 64 - HN SER 95 6.96 +/- 0.59 0.561% * 0.2039% (0.27 0.02 0.02) = 0.001% HB3 SER 45 - HN SER 95 12.56 +/- 1.22 0.020% * 0.3476% (0.46 0.02 0.02) = 0.000% HA LEU 68 - HN SER 95 13.82 +/- 0.77 0.008% * 0.3476% (0.46 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 15.68 +/- 0.61 0.004% * 0.4274% (0.57 0.02 0.02) = 0.000% HB THR 41 - HN SER 95 17.87 +/- 1.05 0.002% * 0.6249% (0.83 0.02 0.02) = 0.000% HA VAL 39 - HN SER 95 19.49 +/- 1.09 0.001% * 0.5925% (0.79 0.02 0.02) = 0.000% QB SER 103 - HN SER 95 20.92 +/- 1.79 0.001% * 0.3216% (0.43 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 95 28.44 +/- 1.29 0.000% * 0.3740% (0.50 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 37.36 +/- 4.15 0.000% * 0.4797% (0.64 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.91, 8.42, 116.59 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 3.36, residual support = 12.5: QB GLU- 94 - HN SER 95 3.56 +/- 0.70 99.539% * 97.5655% (0.88 3.36 12.49) = 99.998% kept HB2 LYS+ 66 - HN SER 95 10.64 +/- 0.90 0.194% * 0.5692% (0.86 0.02 1.01) = 0.001% HB3 LYS+ 33 - HN SER 95 11.70 +/- 1.00 0.137% * 0.4850% (0.74 0.02 0.02) = 0.001% HB2 LEU 71 - HN SER 95 13.11 +/- 0.86 0.049% * 0.1293% (0.20 0.02 0.02) = 0.000% QB GLU- 101 - HN SER 95 15.48 +/- 1.97 0.039% * 0.1448% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - HN SER 95 13.99 +/- 0.79 0.037% * 0.0896% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 95 23.39 +/- 1.10 0.002% * 0.5360% (0.81 0.02 0.02) = 0.000% HG3 GLU- 3 - HN SER 95 22.65 +/- 0.93 0.002% * 0.1981% (0.30 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 95 26.30 +/- 0.84 0.001% * 0.2826% (0.43 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 0.0199, residual support = 0.0199: HB2 LEU 28 - HN SER 95 8.27 +/- 1.24 74.735% * 26.6346% (0.81 0.02 0.02) = 84.820% kept HB VAL 43 - HN SER 95 11.75 +/- 1.51 13.971% * 19.8193% (0.60 0.02 0.02) = 11.799% kept HB2 LEU 31 - HN SER 95 11.85 +/- 0.89 8.968% * 7.1945% (0.22 0.02 0.02) = 2.749% kept HB2 LYS+ 34 - HN SER 95 16.33 +/- 0.96 1.447% * 4.4519% (0.14 0.02 0.02) = 0.274% HB VAL 38 - HN SER 95 18.67 +/- 0.95 0.625% * 7.1945% (0.22 0.02 0.02) = 0.192% HG3 GLN 56 - HN SER 95 25.13 +/- 1.28 0.103% * 28.2816% (0.86 0.02 0.02) = 0.124% HB2 GLN 56 - HN SER 95 23.46 +/- 1.08 0.152% * 6.4237% (0.20 0.02 0.02) = 0.042% Distance limit 5.21 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.34, residual support = 8.75: HB2 ASP- 93 - HN SER 95 5.21 +/- 0.48 96.907% * 98.6126% (0.60 3.34 8.76) = 99.972% kept HB2 ASP- 44 - HN SER 95 10.06 +/- 1.48 3.058% * 0.8571% (0.88 0.02 0.02) = 0.027% HB3 PHE 51 - HN SER 95 21.40 +/- 1.01 0.024% * 0.2651% (0.27 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 95 24.49 +/- 0.91 0.011% * 0.2651% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 6.45, residual support = 89.9: QG1 VAL 39 - HN VAL 39 2.26 +/- 0.11 84.580% * 66.6478% (0.98 6.36 91.57) = 91.946% kept QG2 VAL 38 - HN VAL 39 3.21 +/- 0.45 15.156% * 32.5749% (0.41 7.54 70.89) = 8.053% kept QD1 LEU 37 - HN VAL 39 6.09 +/- 0.21 0.238% * 0.1359% (0.64 0.02 24.50) = 0.001% QG2 THR 10 - HN VAL 39 9.06 +/- 0.59 0.023% * 0.1853% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 39 13.24 +/- 0.32 0.002% * 0.2096% (0.98 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 39 17.54 +/- 2.41 0.001% * 0.2096% (0.98 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 39 44.97 +/- 8.91 0.000% * 0.0368% (0.17 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 7.22, residual support = 91.6: O HB VAL 39 - HN VAL 39 2.43 +/- 0.08 99.971% * 98.2130% (0.91 7.22 91.57) = 100.000% kept HB3 LYS+ 33 - HN VAL 39 10.09 +/- 0.20 0.020% * 0.1669% (0.56 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 39 12.74 +/- 0.95 0.005% * 0.2846% (0.95 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 39 15.22 +/- 0.56 0.002% * 0.1322% (0.44 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 39 18.34 +/- 2.19 0.001% * 0.2361% (0.79 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 39 21.69 +/- 3.13 0.000% * 0.2949% (0.99 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 39 17.98 +/- 0.87 0.001% * 0.0735% (0.25 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 39 23.26 +/- 0.57 0.000% * 0.2890% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 19.71 +/- 0.52 0.000% * 0.0656% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 22.85 +/- 0.46 0.000% * 0.1435% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 21.89 +/- 0.28 0.000% * 0.1006% (0.34 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.966, support = 9.79, residual support = 69.6: HN VAL 38 - HN VAL 39 2.61 +/- 0.05 90.842% * 63.2016% (0.97 10.00 70.89) = 94.655% kept HN THR 41 - HN VAL 39 3.87 +/- 0.14 8.857% * 36.6045% (0.93 6.00 46.90) = 5.345% kept QE PHE 16 - HN VAL 39 8.03 +/- 0.99 0.164% * 0.0678% (0.52 0.02 0.02) = 0.000% HN THR 14 - HN VAL 39 8.33 +/- 0.36 0.090% * 0.0530% (0.41 0.02 0.02) = 0.000% HD22 ASN 12 - HN VAL 39 9.67 +/- 1.06 0.046% * 0.0730% (0.56 0.02 0.55) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 9.01, residual support = 78.6: T HN GLY 40 - HN VAL 39 2.35 +/- 0.07 100.000% * 99.7019% (0.93 9.01 78.59) = 100.000% kept HN VAL 97 - HN VAL 39 19.61 +/- 1.62 0.000% * 0.0722% (0.30 0.02 0.02) = 0.000% HN LYS+ 118 - HN VAL 39 63.93 +/-12.52 0.000% * 0.2259% (0.95 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 6.64, residual support = 87.7: O HA VAL 39 - HN VAL 39 2.87 +/- 0.01 78.388% * 52.3243% (0.79 6.34 91.57) = 81.352% kept O HA VAL 38 - HN VAL 39 3.60 +/- 0.01 20.245% * 46.4328% (0.56 7.95 70.89) = 18.644% kept HB THR 41 - HN VAL 39 5.87 +/- 0.21 1.112% * 0.1498% (0.72 0.02 46.90) = 0.003% HA LYS+ 33 - HN VAL 39 7.65 +/- 0.21 0.223% * 0.1334% (0.64 0.02 0.02) = 0.001% HB3 SER 45 - HN VAL 39 10.96 +/- 0.51 0.027% * 0.2063% (0.99 0.02 0.02) = 0.000% QB SER 95 - HN VAL 39 15.48 +/- 0.89 0.003% * 0.1498% (0.72 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 39 17.69 +/- 0.34 0.001% * 0.2063% (0.99 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 39 21.19 +/- 0.46 0.000% * 0.2022% (0.97 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 39 38.85 +/- 8.91 0.000% * 0.1951% (0.93 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 7.15, residual support = 70.9: HB VAL 38 - HN VAL 39 2.82 +/- 0.17 99.541% * 99.0075% (0.95 7.15 70.89) = 99.999% kept HB VAL 43 - HN VAL 39 7.24 +/- 0.85 0.429% * 0.1624% (0.56 0.02 0.02) = 0.001% HB2 LEU 31 - HN VAL 39 11.80 +/- 0.31 0.020% * 0.2768% (0.95 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 39 15.03 +/- 0.56 0.005% * 0.1286% (0.44 0.02 0.02) = 0.000% QG MET 96 - HN VAL 39 17.22 +/- 3.03 0.005% * 0.0797% (0.27 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 39 22.42 +/- 0.59 0.000% * 0.2811% (0.97 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 39 20.67 +/- 2.45 0.001% * 0.0639% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.309, support = 0.0197, residual support = 0.0197: HB2 MET 46 - HN VAL 39 6.93 +/- 0.48 87.727% * 7.4877% (0.27 0.02 0.02) = 86.564% kept HB3 GLU- 19 - HN VAL 39 13.35 +/- 0.37 1.838% * 26.6922% (0.98 0.02 0.02) = 6.465% kept HB3 LYS+ 33 - HN VAL 39 10.09 +/- 0.20 9.659% * 4.1552% (0.15 0.02 0.02) = 5.289% kept HB2 LEU 71 - HN VAL 39 18.12 +/- 0.37 0.285% * 24.8600% (0.91 0.02 0.02) = 0.933% QB GLU- 94 - HN VAL 39 17.98 +/- 0.87 0.322% * 11.0715% (0.41 0.02 0.02) = 0.470% HB3 GLN 56 - HN VAL 39 22.45 +/- 0.48 0.078% * 17.4215% (0.64 0.02 0.02) = 0.179% HB2 LYS+ 66 - HN VAL 39 21.89 +/- 0.28 0.092% * 8.3120% (0.30 0.02 0.02) = 0.100% Distance limit 4.95 A violated in 20 structures by 1.83 A, eliminated. Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 6.23, residual support = 24.5: HB2 LEU 37 - HN VAL 39 5.67 +/- 0.36 36.386% * 73.6943% (0.98 6.01 24.50) = 63.790% kept HG LEU 37 - HN VAL 39 5.21 +/- 0.59 60.428% * 25.1789% (0.30 6.63 24.50) = 36.196% kept HD2 LYS+ 34 - HN VAL 39 9.08 +/- 0.48 1.971% * 0.2271% (0.91 0.02 0.02) = 0.011% HD2 LYS+ 33 - HN VAL 39 10.65 +/- 0.94 0.872% * 0.0923% (0.37 0.02 0.02) = 0.002% QB ARG+ 78 - HN VAL 39 13.63 +/- 0.36 0.168% * 0.1690% (0.68 0.02 0.02) = 0.001% QD1 LEU 71 - HN VAL 39 14.04 +/- 0.32 0.139% * 0.1492% (0.60 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 39 17.85 +/- 0.39 0.033% * 0.2206% (0.89 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 39 36.11 +/- 8.30 0.003% * 0.1591% (0.64 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 39 60.25 +/-10.92 0.000% * 0.0548% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 39 63.63 +/-11.28 0.000% * 0.0548% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 1 structures by 0.11 A, kept. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 1.98, residual support = 6.38: QG2 THR 11 - HN VAL 39 3.96 +/- 0.38 72.452% * 96.1562% (0.72 1.98 6.40) = 99.774% kept QB ALA 81 - HN VAL 39 4.72 +/- 0.33 26.301% * 0.5489% (0.41 0.02 0.10) = 0.207% QG2 THR 10 - HN VAL 39 9.06 +/- 0.59 0.518% * 1.2524% (0.93 0.02 0.02) = 0.009% HG3 LYS+ 20 - HN VAL 39 9.21 +/- 0.35 0.515% * 0.8099% (0.60 0.02 0.02) = 0.006% HG3 LYS+ 32 - HN VAL 39 10.59 +/- 0.32 0.214% * 1.2326% (0.91 0.02 0.02) = 0.004% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.793, support = 6.85, residual support = 20.9: T HN LEU 37 - HN VAL 39 4.05 +/- 0.17 63.904% * 48.1288% (0.75 6.99 24.50) = 62.528% kept HN GLU- 36 - HN VAL 39 4.48 +/- 0.12 35.656% * 51.6914% (0.86 6.61 14.81) = 37.470% kept HN SER 45 - HN VAL 39 9.31 +/- 0.23 0.440% * 0.1798% (0.98 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.35, residual support = 78.6: HA2 GLY 40 - HN VAL 39 4.64 +/- 0.15 99.994% * 99.9115% (0.82 5.35 78.59) = 100.000% kept HA2 GLY 53 - HN VAL 39 23.80 +/- 0.57 0.006% * 0.0885% (0.20 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.152, support = 5.83, residual support = 29.8: HB3 LEU 35 - HN VAL 39 4.75 +/- 0.28 95.223% * 88.5213% (0.15 5.84 29.86) = 99.954% kept HB2 LYS+ 20 - HN VAL 39 9.42 +/- 0.44 1.765% * 0.8813% (0.44 0.02 0.02) = 0.018% QG2 THR 10 - HN VAL 39 9.06 +/- 0.59 2.219% * 0.4947% (0.25 0.02 0.02) = 0.013% HG3 ARG+ 47 - HN VAL 39 12.84 +/- 0.51 0.260% * 1.5741% (0.79 0.02 0.02) = 0.005% HB3 LEU 7 - HN VAL 39 13.45 +/- 0.49 0.204% * 1.8971% (0.95 0.02 0.02) = 0.005% HG LEU 28 - HN VAL 39 14.38 +/- 0.95 0.140% * 1.7052% (0.86 0.02 0.02) = 0.003% HB3 LEU 28 - HN VAL 39 14.14 +/- 0.98 0.158% * 0.8813% (0.44 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 39 18.86 +/- 0.34 0.026% * 1.4297% (0.72 0.02 0.02) = 0.000% QG LYS+ 109 - HN VAL 39 36.35 +/- 8.39 0.004% * 1.5741% (0.79 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 39 61.21 +/-10.86 0.000% * 0.7378% (0.37 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 39 64.50 +/-11.48 0.000% * 0.3033% (0.15 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 4.18, residual support = 29.9: QD2 LEU 35 - HN VAL 39 4.51 +/- 0.24 96.200% * 98.8719% (0.98 4.18 29.86) = 99.989% kept QG2 ILE 48 - HN VAL 39 9.27 +/- 0.27 1.354% * 0.4601% (0.95 0.02 0.02) = 0.007% QG2 THR 10 - HN VAL 39 9.06 +/- 0.59 1.655% * 0.1964% (0.41 0.02 0.02) = 0.003% QD1 ILE 79 - HN VAL 39 10.73 +/- 0.33 0.555% * 0.0736% (0.15 0.02 0.02) = 0.000% QD1 LEU 61 - HN VAL 39 14.06 +/- 1.37 0.143% * 0.2508% (0.52 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 39 15.51 +/- 0.59 0.061% * 0.0736% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 39 17.26 +/- 0.33 0.032% * 0.0736% (0.15 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.698, support = 4.73, residual support = 33.7: O HA THR 85 - HN THR 85 2.88 +/- 0.05 71.540% * 78.7068% (0.75 4.62 34.28) = 90.981% kept O HA VAL 84 - HN THR 85 3.39 +/- 0.19 28.249% * 19.7572% (0.15 5.86 28.34) = 9.018% kept HA LYS+ 92 - HN THR 85 10.08 +/- 1.45 0.107% * 0.1162% (0.26 0.02 0.02) = 0.000% HA GLU- 89 - HN THR 85 9.27 +/- 1.13 0.080% * 0.1401% (0.31 0.02 0.02) = 0.000% HA LEU 37 - HN THR 85 12.35 +/- 0.63 0.012% * 0.1401% (0.31 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 14.42 +/- 1.13 0.005% * 0.1162% (0.26 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 20.07 +/- 4.47 0.004% * 0.1162% (0.26 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 85 19.29 +/- 3.58 0.002% * 0.0849% (0.19 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 25.48 +/- 0.28 0.000% * 0.3055% (0.67 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 31.88 +/- 0.37 0.000% * 0.2955% (0.65 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 33.55 +/- 0.81 0.000% * 0.1162% (0.26 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 66.78 +/-12.07 0.000% * 0.1051% (0.23 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.93, residual support = 34.3: QG2 THR 85 - HN THR 85 2.56 +/- 0.34 99.984% * 99.3277% (0.67 4.93 34.28) = 100.000% kept QG2 THR 10 - HN THR 85 12.13 +/- 0.39 0.011% * 0.2639% (0.44 0.02 0.02) = 0.000% HB3 LEU 61 - HN THR 85 16.33 +/- 0.48 0.002% * 0.3084% (0.52 0.02 0.02) = 0.000% HG LEU 31 - HN THR 85 15.95 +/- 1.12 0.002% * 0.1000% (0.17 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.16, residual support = 12.1: HA ASP- 83 - HN THR 85 3.54 +/- 0.39 99.964% * 98.5809% (0.73 3.16 12.14) = 100.000% kept HA ILE 79 - HN THR 85 15.92 +/- 0.23 0.014% * 0.5177% (0.60 0.02 0.02) = 0.000% HA THR 10 - HN THR 85 14.62 +/- 0.57 0.022% * 0.2898% (0.34 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 85 27.22 +/- 0.36 0.001% * 0.6116% (0.71 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.84, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.692, support = 6.33, residual support = 28.3: QG1 VAL 84 - HN THR 85 2.90 +/- 0.58 77.809% * 44.9157% (0.67 6.21 28.34) = 76.525% kept QG2 VAL 84 - HN THR 85 3.77 +/- 0.21 19.854% * 53.9808% (0.75 6.71 28.34) = 23.467% kept QG2 VAL 39 - HN THR 85 5.86 +/- 0.58 2.215% * 0.1525% (0.71 0.02 0.02) = 0.007% QG2 ILE 9 - HN THR 85 11.83 +/- 0.44 0.026% * 0.1488% (0.69 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 85 11.87 +/- 0.26 0.023% * 0.1598% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 85 12.13 +/- 0.39 0.021% * 0.1128% (0.53 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 85 11.75 +/- 0.67 0.027% * 0.0785% (0.37 0.02 0.02) = 0.000% QD1 ILE 9 - HN THR 85 13.71 +/- 0.54 0.010% * 0.1347% (0.63 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 85 13.72 +/- 0.81 0.010% * 0.0402% (0.19 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 85 17.44 +/- 0.37 0.002% * 0.0913% (0.43 0.02 0.02) = 0.000% HG LEU 71 - HN THR 85 21.01 +/- 0.44 0.001% * 0.1488% (0.69 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 85 17.48 +/- 0.23 0.002% * 0.0359% (0.17 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 5.74, residual support = 45.6: T HN GLY 86 - HN THR 85 2.41 +/- 0.20 95.508% * 53.3863% (0.40 5.76 47.13) = 96.175% kept HN GLY 87 - HN THR 85 4.05 +/- 0.27 4.457% * 45.4998% (0.37 5.30 7.18) = 3.825% kept HN ASP- 93 - HN THR 85 10.30 +/- 1.41 0.029% * 0.1854% (0.40 0.02 0.02) = 0.000% HN LEU 31 - HN THR 85 16.16 +/- 0.47 0.001% * 0.1995% (0.43 0.02 0.02) = 0.000% T HN GLY 64 - HN THR 85 16.33 +/- 0.69 0.001% * 0.1854% (0.40 0.02 0.02) = 0.000% HN MET 96 - HN THR 85 15.88 +/- 1.88 0.002% * 0.0879% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HN THR 85 19.32 +/- 3.95 0.002% * 0.0698% (0.15 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 39.21 +/- 8.88 0.000% * 0.0698% (0.15 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 57.32 +/-11.46 0.000% * 0.3161% (0.67 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.34, residual support = 28.3: HB VAL 84 - HN THR 85 4.20 +/- 0.66 87.586% * 98.8961% (0.75 5.34 28.34) = 99.990% kept HG2 MET 46 - HN THR 85 6.28 +/- 0.51 12.294% * 0.0650% (0.13 0.02 0.82) = 0.009% HB2 GLN 49 - HN THR 85 13.33 +/- 0.43 0.107% * 0.3583% (0.73 0.02 0.02) = 0.000% HB3 TYR 22 - HN THR 85 20.76 +/- 0.34 0.007% * 0.3705% (0.75 0.02 0.02) = 0.000% HG2 GLU- 19 - HN THR 85 22.18 +/- 0.64 0.005% * 0.3101% (0.63 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 2.1, residual support = 47.1: QA GLY 86 - HN THR 85 4.25 +/- 0.16 83.590% * 96.2021% (0.65 2.10 47.13) = 99.946% kept QA GLY 87 - HN THR 85 5.70 +/- 0.26 15.004% * 0.2628% (0.19 0.02 7.18) = 0.049% HA GLU- 36 - HN THR 85 8.79 +/- 0.51 1.141% * 0.2930% (0.21 0.02 0.02) = 0.004% HA LYS+ 33 - HN THR 85 11.94 +/- 0.47 0.178% * 0.1626% (0.12 0.02 0.02) = 0.000% HA VAL 38 - HN THR 85 13.90 +/- 0.64 0.070% * 0.2086% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HN THR 85 19.02 +/- 0.86 0.011% * 0.7653% (0.55 0.02 0.02) = 0.000% HD3 PRO 23 - HN THR 85 21.89 +/- 0.34 0.005% * 1.0539% (0.75 0.02 0.02) = 0.000% HA2 GLY 76 - HN THR 85 26.23 +/- 0.26 0.002% * 1.0516% (0.75 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.27, residual support = 12.1: HB2 ASP- 83 - HN THR 85 3.94 +/- 0.42 99.965% * 99.7667% (0.55 3.27 12.14) = 100.000% kept HB3 TYR 100 - HN THR 85 22.09 +/- 5.15 0.035% * 0.2333% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 3.31, residual support = 12.1: HB3 ASP- 83 - HN THR 85 4.96 +/- 0.35 99.971% * 99.0239% (0.43 3.31 12.14) = 100.000% kept HG3 MET 26 - HN THR 85 19.68 +/- 0.43 0.029% * 0.9761% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.788, support = 8.49, residual support = 192.6: O HB2 LEU 37 - HN LEU 37 2.64 +/- 0.33 60.396% * 70.2906% (0.90 8.56 192.60) = 78.956% kept HG LEU 37 - HN LEU 37 2.86 +/- 0.56 39.131% * 28.9141% (0.38 8.26 192.60) = 21.043% kept HD2 LYS+ 34 - HN LEU 37 5.92 +/- 0.58 0.369% * 0.1422% (0.78 0.02 0.02) = 0.001% HD2 LYS+ 33 - HN LEU 37 7.71 +/- 0.87 0.099% * 0.0829% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 37 13.33 +/- 0.32 0.003% * 0.0829% (0.45 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 15.58 +/- 0.35 0.001% * 0.0964% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 17.66 +/- 0.36 0.000% * 0.1363% (0.74 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 18.10 +/- 0.70 0.000% * 0.0337% (0.18 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 18.38 +/- 0.65 0.000% * 0.0263% (0.14 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 37 33.69 +/- 7.77 0.000% * 0.0896% (0.49 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 58.37 +/- 9.92 0.000% * 0.0525% (0.29 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 61.80 +/-10.26 0.000% * 0.0525% (0.29 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.17, 7.79, 116.23 ppm): 11 chemical-shift based assignments, quality = 0.821, support = 7.36, residual support = 49.4: HB2 GLU- 36 - HN LEU 37 3.44 +/- 0.60 62.393% * 86.1466% (0.88 7.44 49.41) = 92.170% kept HG3 GLU- 36 - HN LEU 37 3.81 +/- 0.50 37.520% * 12.1696% (0.14 6.44 49.41) = 7.830% kept HB ILE 48 - HN LEU 37 12.55 +/- 0.33 0.026% * 0.1872% (0.71 0.02 0.02) = 0.000% HB2 MET 26 - HN LEU 37 13.77 +/- 0.36 0.015% * 0.1682% (0.64 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 37 15.54 +/- 0.97 0.009% * 0.1961% (0.74 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 37 16.69 +/- 2.21 0.007% * 0.2317% (0.88 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 37 14.98 +/- 0.71 0.009% * 0.1682% (0.64 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 37 18.92 +/- 3.20 0.007% * 0.2196% (0.83 0.02 0.02) = 0.000% HG LEU 68 - HN LEU 37 15.24 +/- 0.41 0.008% * 0.1682% (0.64 0.02 0.02) = 0.000% HB2 LEU 68 - HN LEU 37 16.89 +/- 0.38 0.005% * 0.1961% (0.74 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 37 22.67 +/- 1.11 0.001% * 0.1485% (0.56 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 7.97, residual support = 192.6: O HB3 LEU 37 - HN LEU 37 3.48 +/- 0.09 95.422% * 98.7976% (0.90 7.97 192.60) = 99.995% kept HD3 LYS+ 34 - HN LEU 37 6.48 +/- 0.58 2.900% * 0.0964% (0.35 0.02 0.02) = 0.003% HD3 LYS+ 33 - HN LEU 37 8.06 +/- 0.61 0.711% * 0.1352% (0.49 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN LEU 37 7.62 +/- 0.18 0.887% * 0.0793% (0.29 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 37 16.60 +/- 0.58 0.008% * 0.1866% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 37 13.16 +/- 0.62 0.034% * 0.0450% (0.16 0.02 0.02) = 0.000% HB VAL 73 - HN LEU 37 17.08 +/- 0.40 0.007% * 0.1455% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 37 14.42 +/- 0.55 0.020% * 0.0509% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 37 18.33 +/- 0.34 0.005% * 0.1964% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 20.51 +/- 0.36 0.002% * 0.0787% (0.28 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 20.09 +/- 0.67 0.003% * 0.0450% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 37 22.60 +/- 0.58 0.001% * 0.0793% (0.29 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 48.06 +/- 9.92 0.000% * 0.0641% (0.23 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 7.4, residual support = 49.4: HB3 GLU- 36 - HN LEU 37 3.63 +/- 0.53 95.468% * 98.9074% (0.86 7.40 49.41) = 99.988% kept HB2 LYS+ 33 - HN LEU 37 6.58 +/- 0.24 3.259% * 0.2897% (0.93 0.02 0.02) = 0.010% HB2 MET 46 - HN LEU 37 7.86 +/- 0.64 1.172% * 0.1874% (0.60 0.02 0.02) = 0.002% HG3 PRO 23 - HN LEU 37 14.92 +/- 0.30 0.025% * 0.2674% (0.86 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 37 13.78 +/- 0.30 0.039% * 0.0805% (0.26 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 37 17.46 +/- 0.32 0.010% * 0.2103% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 37 14.77 +/- 0.30 0.027% * 0.0573% (0.18 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 10.0, residual support = 114.9: HN VAL 38 - HN LEU 37 2.61 +/- 0.10 98.792% * 99.5038% (0.92 10.00 114.87) = 99.998% kept HN THR 41 - HN LEU 37 5.59 +/- 0.37 1.168% * 0.1853% (0.86 0.02 0.15) = 0.002% QE PHE 16 - HN LEU 37 10.81 +/- 0.92 0.024% * 0.1137% (0.53 0.02 0.02) = 0.000% HD22 ASN 12 - HN LEU 37 13.25 +/- 1.02 0.007% * 0.1218% (0.56 0.02 0.02) = 0.000% HN THR 14 - HN LEU 37 12.35 +/- 0.31 0.009% * 0.0754% (0.35 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 7.26, residual support = 192.6: O HA LEU 37 - HN LEU 37 2.81 +/- 0.04 99.968% * 98.4147% (0.90 7.26 192.60) = 100.000% kept HB THR 14 - HN LEU 37 12.11 +/- 0.61 0.017% * 0.2785% (0.92 0.02 0.02) = 0.000% HA VAL 84 - HN LEU 37 14.04 +/- 0.53 0.007% * 0.2754% (0.91 0.02 0.02) = 0.000% HA THR 85 - HN LEU 37 14.36 +/- 1.05 0.006% * 0.0781% (0.26 0.02 0.02) = 0.000% HA GLU- 98 - HN LEU 37 18.89 +/- 2.04 0.002% * 0.2803% (0.93 0.02 0.02) = 0.000% HA GLU- 89 - HN LEU 37 19.00 +/- 0.79 0.001% * 0.2712% (0.90 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 21.72 +/- 0.41 0.000% * 0.0434% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 62.56 +/-11.27 0.000% * 0.2803% (0.93 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 53.90 +/-10.92 0.000% * 0.0781% (0.26 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 974 (0.92, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 7.6, residual support = 181.5: QD1 LEU 37 - HN LEU 37 3.65 +/- 0.15 76.858% * 75.3894% (0.81 7.98 192.60) = 93.388% kept QG1 VAL 39 - HN LEU 37 4.88 +/- 0.58 17.159% * 23.8918% (0.88 2.32 24.50) = 6.607% kept QG2 VAL 38 - HN LEU 37 5.66 +/- 0.28 5.858% * 0.0485% (0.21 0.02 114.87) = 0.005% QG2 THR 10 - HN LEU 37 11.95 +/- 0.62 0.067% * 0.1949% (0.83 0.02 0.02) = 0.000% QG1 VAL 73 - HN LEU 37 13.35 +/- 0.29 0.033% * 0.2061% (0.88 0.02 0.02) = 0.000% QG1 VAL 97 - HN LEU 37 15.81 +/- 2.29 0.022% * 0.2061% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN LEU 37 21.47 +/- 0.56 0.002% * 0.0295% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LEU 37 22.93 +/- 0.86 0.001% * 0.0336% (0.14 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.99, residual support = 24.5: T HN VAL 39 - HN LEU 37 4.05 +/- 0.17 99.681% * 98.9254% (0.92 6.99 24.50) = 100.000% kept HN ASP- 83 - HN LEU 37 11.24 +/- 0.84 0.243% * 0.1072% (0.35 0.02 0.02) = 0.000% HN LEU 28 - HN LEU 37 14.30 +/- 0.24 0.053% * 0.2756% (0.90 0.02 0.02) = 0.000% HN MET 102 - HN LEU 37 22.42 +/- 3.88 0.007% * 0.1732% (0.56 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 37 20.99 +/- 3.27 0.008% * 0.1072% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HN LEU 37 23.36 +/- 0.45 0.003% * 0.2477% (0.81 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 37 21.95 +/- 0.52 0.004% * 0.0565% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 37 45.14 +/-10.23 0.000% * 0.1072% (0.35 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 7.99, residual support = 49.4: O HA GLU- 36 - HN LEU 37 3.62 +/- 0.03 99.799% * 98.3495% (0.53 7.99 49.41) = 100.000% kept QA GLY 86 - HN LEU 37 13.30 +/- 0.75 0.044% * 0.4350% (0.93 0.02 0.02) = 0.000% HD3 PRO 23 - HN LEU 37 13.33 +/- 0.28 0.040% * 0.3773% (0.81 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 37 14.12 +/- 0.69 0.030% * 0.1788% (0.38 0.02 0.02) = 0.000% HA LEU 28 - HN LEU 37 12.13 +/- 0.36 0.072% * 0.0671% (0.14 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 37 16.17 +/- 0.50 0.013% * 0.2289% (0.49 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 37 21.45 +/- 0.31 0.002% * 0.3633% (0.78 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 7.25, residual support = 49.4: HG2 GLU- 36 - HN LEU 37 2.44 +/- 0.29 99.994% * 99.3367% (0.74 7.25 49.41) = 100.000% kept QB ASN 88 - HN LEU 37 13.73 +/- 0.53 0.004% * 0.3067% (0.83 0.02 0.02) = 0.000% HB2 ASP- 6 - HN LEU 37 17.68 +/- 0.27 0.001% * 0.2967% (0.81 0.02 0.02) = 0.000% HB2 TYR 5 - HN LEU 37 17.42 +/- 0.50 0.001% * 0.0599% (0.16 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 0.0193, residual support = 0.0193: HA VAL 82 - HN LEU 37 10.55 +/- 1.38 47.969% * 18.2104% (0.86 0.02 0.02) = 74.199% kept HA ASN 29 - HN LEU 37 10.74 +/- 0.22 40.627% * 4.3919% (0.21 0.02 0.02) = 15.156% kept HB2 SER 27 - HN LEU 37 14.81 +/- 0.37 6.051% * 8.8443% (0.42 0.02 0.02) = 4.546% kept HA SER 95 - HN LEU 37 18.12 +/- 1.04 1.809% * 18.2104% (0.86 0.02 0.02) = 2.798% kept HA ASP- 75 - HN LEU 37 19.29 +/- 0.34 1.220% * 15.0760% (0.71 0.02 0.02) = 1.562% HA ASP- 55 - HN LEU 37 22.15 +/- 0.47 0.527% * 18.6610% (0.88 0.02 0.02) = 0.835% HA LYS+ 66 - HN LEU 37 19.85 +/- 0.36 1.018% * 5.4849% (0.26 0.02 0.02) = 0.474% HA LYS+ 69 - HN LEU 37 21.18 +/- 0.31 0.696% * 6.7291% (0.32 0.02 0.02) = 0.398% HA LYS+ 109 - HN LEU 37 38.28 +/- 8.89 0.084% * 4.3919% (0.21 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.423, support = 0.02, residual support = 0.02: HG LEU 28 - HN LEU 37 13.73 +/- 0.96 22.625% * 16.0566% (0.60 0.02 0.02) = 43.129% kept QG2 THR 10 - HN LEU 37 11.95 +/- 0.62 49.539% * 5.2180% (0.20 0.02 0.02) = 30.687% kept HB3 LEU 7 - HN LEU 37 14.42 +/- 0.41 16.014% * 5.5259% (0.21 0.02 0.02) = 10.506% kept QB ALA 65 - HN LEU 37 15.99 +/- 0.31 8.588% * 7.6608% (0.29 0.02 0.02) = 7.811% kept HB3 LYS+ 58 - HN LEU 37 20.51 +/- 0.36 1.922% * 20.8982% (0.78 0.02 0.02) = 4.768% kept HB2 ARG+ 74 - HN LEU 37 21.90 +/- 0.46 1.304% * 19.8748% (0.74 0.02 0.02) = 3.076% kept QG LYS+ 119 - HN LEU 37 59.35 +/- 9.86 0.008% * 24.7656% (0.93 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 4 chemical-shift based assignments, quality = 0.302, support = 0.02, residual support = 0.02: HB THR 10 - HN THR 2 24.96 +/- 1.06 50.063% * 31.9597% (0.35 0.02 0.02) = 60.792% kept HA TYR 100 - HN THR 2 27.66 +/- 5.92 29.407% * 17.4233% (0.19 0.02 0.02) = 19.467% kept HA ASP- 105 - HN THR 2 33.74 +/-10.56 16.616% * 25.3085% (0.27 0.02 0.02) = 15.978% kept HA ASP- 112 - HN THR 2 48.74 +/-14.07 3.913% * 25.3085% (0.27 0.02 0.02) = 3.763% kept Distance limit 3.81 A violated in 20 structures by 17.52 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 0.0196, residual support = 0.0196: HA1 GLY 25 - HN THR 2 9.08 +/- 1.65 97.607% * 19.5842% (0.42 0.02 0.02) = 98.227% kept HA THR 106 - HN THR 2 35.71 +/-11.10 0.798% * 28.2583% (0.61 0.02 0.02) = 1.159% HA LYS+ 34 - HN THR 2 19.82 +/- 1.85 1.004% * 8.7997% (0.19 0.02 0.02) = 0.454% HB THR 106 - HN THR 2 35.79 +/-11.18 0.511% * 4.3990% (0.09 0.02 0.02) = 0.116% HB2 SER 45 - HN THR 2 30.81 +/- 1.82 0.078% * 10.7004% (0.23 0.02 0.02) = 0.043% HA LYS+ 120 - HN THR 2 70.61 +/-15.41 0.001% * 28.2583% (0.61 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.611, support = 3.0, residual support = 19.8: QG2 THR 2 - HN THR 2 3.43 +/- 0.37 99.924% * 96.3305% (0.61 3.00 19.78) = 100.000% kept HB3 LEU 68 - HN THR 2 12.22 +/- 0.85 0.059% * 0.6088% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 2 17.08 +/- 1.35 0.007% * 0.6309% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 2 19.32 +/- 1.26 0.003% * 0.2886% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 2 22.82 +/- 0.91 0.001% * 0.5622% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 2 23.27 +/- 0.89 0.001% * 0.6088% (0.58 0.02 0.02) = 0.000% QG2 THR 14 - HN THR 2 24.47 +/- 1.61 0.001% * 0.6379% (0.61 0.02 0.02) = 0.000% QG2 THR 11 - HN THR 2 22.01 +/- 1.21 0.002% * 0.2195% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 2 20.71 +/- 1.79 0.002% * 0.1127% (0.11 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 2.5, residual support = 19.8: O HB THR 2 - HN THR 2 2.33 +/- 0.28 78.997% * 53.8021% (0.61 2.33 19.78) = 82.548% kept O HA THR 2 - HN THR 2 2.93 +/- 0.00 20.577% * 43.6618% (0.35 3.31 19.78) = 17.450% kept HA GLU- 3 - HN THR 2 5.68 +/- 0.30 0.425% * 0.3018% (0.40 0.02 21.87) = 0.002% HA1 GLY 76 - HN THR 2 17.50 +/- 0.67 0.000% * 0.2455% (0.32 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 26.83 +/- 4.51 0.000% * 0.4625% (0.61 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 28.22 +/- 6.61 0.000% * 0.1592% (0.21 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 31.91 +/- 1.90 0.000% * 0.4625% (0.61 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 32.58 +/- 1.64 0.000% * 0.4184% (0.55 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 34.34 +/- 1.60 0.000% * 0.1297% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 59.15 +/-14.99 0.000% * 0.3566% (0.47 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.05, 8.11, 116.10 ppm): 12 chemical-shift based assignments, quality = 0.323, support = 0.0192, residual support = 0.0192: HB2 LEU 31 - HN THR 2 16.69 +/- 1.58 38.085% * 8.7580% (0.32 0.02 0.02) = 40.727% kept HB ILE 79 - HN THR 2 19.10 +/- 1.18 16.718% * 6.2475% (0.23 0.02 0.02) = 12.753% kept QG MET 96 - HN THR 2 22.64 +/- 2.73 7.026% * 12.7215% (0.47 0.02 0.02) = 10.913% kept QB MET 18 - HN THR 2 20.88 +/- 1.08 9.883% * 8.7580% (0.32 0.02 0.02) = 10.569% kept QB LYS+ 99 - HN THR 2 23.86 +/- 4.37 8.705% * 6.2475% (0.23 0.02 0.02) = 6.641% kept HB VAL 38 - HN THR 2 23.43 +/- 1.64 4.862% * 8.7580% (0.32 0.02 0.02) = 5.199% kept HB VAL 97 - HN THR 2 25.47 +/- 2.83 3.424% * 11.4344% (0.42 0.02 0.02) = 4.781% kept HG3 GLN 49 - HN THR 2 26.42 +/- 1.24 2.388% * 15.3664% (0.57 0.02 0.02) = 4.480% kept HB2 GLN 56 - HN THR 2 29.34 +/- 0.55 1.338% * 9.4243% (0.35 0.02 0.02) = 1.540% HB VAL 43 - HN THR 2 23.81 +/- 1.84 4.457% * 2.5684% (0.09 0.02 0.02) = 1.398% HG3 GLU- 60 - HN THR 2 25.59 +/- 1.45 2.889% * 2.2528% (0.08 0.02 0.02) = 0.795% HB VAL 114 - HN THR 2 53.03 +/-14.39 0.224% * 7.4630% (0.27 0.02 0.02) = 0.204% Distance limit 5.50 A violated in 20 structures by 8.85 A, eliminated. Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.61, residual support = 21.9: T HN GLU- 3 - HN THR 2 4.36 +/- 0.05 99.935% * 96.1637% (0.59 3.61 21.87) = 100.000% kept HN LEU 28 - HN THR 2 16.67 +/- 1.72 0.039% * 0.2472% (0.27 0.02 0.02) = 0.000% T HN ASP- 105 - HN THR 2 33.26 +/-10.32 0.008% * 0.4945% (0.55 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 2 28.03 +/- 6.53 0.005% * 0.5465% (0.61 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 2 26.51 +/- 0.43 0.002% * 0.3344% (0.37 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 27.54 +/- 1.19 0.002% * 0.3344% (0.37 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 25.68 +/- 1.66 0.003% * 0.2069% (0.23 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 31.42 +/- 9.54 0.006% * 0.0851% (0.09 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 2 30.70 +/- 1.66 0.001% * 0.5465% (0.61 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 48.10 +/-13.76 0.000% * 0.5465% (0.61 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 35.33 +/- 1.64 0.000% * 0.4945% (0.55 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 991 (4.40, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.45, support = 0.019, residual support = 0.019: HA ASP- 70 - HN THR 2 15.08 +/- 0.93 60.515% * 12.9269% (0.49 0.02 0.02) = 65.021% kept HA ASP- 30 - HN THR 2 17.78 +/- 2.08 24.810% * 11.7228% (0.44 0.02 0.02) = 24.175% kept HA1 GLY 59 - HN THR 2 25.93 +/- 1.06 2.388% * 15.2713% (0.58 0.02 0.02) = 3.032% kept HA SER 103 - HN THR 2 30.64 +/- 9.03 4.585% * 6.6369% (0.25 0.02 0.02) = 2.529% kept HA GLN 56 - HN THR 2 28.77 +/- 0.45 1.337% * 15.5798% (0.59 0.02 0.02) = 1.732% HA LYS+ 58 - HN THR 2 25.38 +/- 0.62 2.752% * 4.9827% (0.19 0.02 0.02) = 1.140% HB THR 42 - HN THR 2 29.53 +/- 2.05 1.091% * 11.0893% (0.42 0.02 0.02) = 1.006% HA TYR 107 - HN THR 2 37.34 +/-11.45 1.747% * 6.0589% (0.23 0.02 0.02) = 0.880% HA ARG+ 110 - HN THR 2 43.49 +/-13.15 0.580% * 7.2378% (0.27 0.02 0.02) = 0.349% HA SER 113 - HN THR 2 50.69 +/-13.98 0.194% * 8.4936% (0.32 0.02 0.02) = 0.137% Distance limit 5.34 A violated in 20 structures by 8.70 A, eliminated. Peak unassigned. Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 113 55.21 +/- 9.42 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 3.97 A violated in 20 structures by 51.24 A, eliminated. Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 1.6, residual support = 6.6: O QB SER 113 - HN SER 113 2.66 +/- 0.50 99.992% * 96.3596% (0.57 1.60 6.60) = 100.000% kept HA2 GLY 108 - HN SER 113 14.24 +/- 0.37 0.007% * 0.9792% (0.47 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 26.47 +/- 1.94 0.000% * 0.3260% (0.16 0.02 0.02) = 0.000% HA LEU 31 - HN SER 113 47.79 +/- 9.46 0.000% * 1.7607% (0.84 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 48.25 +/- 8.04 0.000% * 0.5745% (0.27 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.34, residual support = 4.23: O HA ASP- 112 - HN SER 113 3.14 +/- 0.38 99.989% * 79.3513% (0.14 1.34 4.23) = 99.999% kept HA TRP 117 - HN SER 113 15.33 +/- 0.54 0.010% * 6.8938% (0.80 0.02 0.02) = 0.001% HA ASP- 105 - HN SER 113 23.16 +/- 1.14 0.001% * 1.1860% (0.14 0.02 0.02) = 0.000% HA THR 42 - HN SER 113 46.15 +/- 9.73 0.000% * 7.2715% (0.84 0.02 0.02) = 0.000% HA ASP- 15 - HN SER 113 58.51 +/-13.61 0.000% * 3.1602% (0.36 0.02 0.02) = 0.000% HA PRO 17 - HN SER 113 56.66 +/-12.65 0.000% * 2.1372% (0.25 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 1.95, residual support = 4.23: QB ASP- 112 - HN SER 113 3.56 +/- 0.57 99.996% * 97.5786% (0.87 1.95 4.23) = 100.000% kept QB ASP- 105 - HN SER 113 21.05 +/- 1.17 0.003% * 0.8853% (0.77 0.02 0.02) = 0.000% QB MET 102 - HN SER 113 28.95 +/- 1.82 0.001% * 0.2272% (0.20 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 113 56.37 +/-11.89 0.000% * 0.8525% (0.74 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 51.63 +/-10.13 0.000% * 0.2020% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 113 48.46 +/- 8.41 0.000% * 0.2545% (0.22 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 997 (4.39, 8.16, 115.93 ppm): 9 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA ARG+ 110 - HN SER 113 8.13 +/- 0.15 99.951% * 17.1634% (0.84 0.02 0.02) = 99.972% kept HA ASP- 30 - HN SER 113 45.20 +/- 8.43 0.012% * 17.9834% (0.88 0.02 0.02) = 0.012% HA ASP- 70 - HN SER 113 53.32 +/-10.68 0.006% * 17.5102% (0.86 0.02 0.02) = 0.006% HA VAL 4 - HN SER 113 50.71 +/-11.90 0.007% * 8.8316% (0.43 0.02 0.02) = 0.004% HB THR 42 - HN SER 113 46.59 +/- 9.61 0.010% * 3.5907% (0.18 0.02 0.02) = 0.002% HB2 SER 67 - HN SER 113 48.80 +/-10.63 0.011% * 2.7995% (0.14 0.02 0.02) = 0.002% HA LYS+ 58 - HN SER 113 60.29 +/- 9.76 0.001% * 15.1551% (0.74 0.02 0.02) = 0.001% HA1 GLY 59 - HN SER 113 58.30 +/- 9.13 0.002% * 8.1345% (0.40 0.02 0.02) = 0.001% HA GLN 56 - HN SER 113 62.71 +/-10.80 0.001% * 8.8316% (0.43 0.02 0.02) = 0.001% Distance limit 4.87 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 6.05, residual support = 56.7: O HB3 SER 45 - HN SER 45 3.63 +/- 0.10 96.346% * 97.9217% (0.89 6.05 56.75) = 99.991% kept HA LYS+ 33 - HN SER 45 7.21 +/- 0.43 1.731% * 0.2522% (0.70 0.02 0.02) = 0.005% HB THR 41 - HN SER 45 7.32 +/- 0.21 1.455% * 0.2002% (0.55 0.02 6.05) = 0.003% HA VAL 39 - HN SER 45 10.38 +/- 0.40 0.181% * 0.2267% (0.63 0.02 0.02) = 0.000% QB SER 95 - HN SER 45 10.41 +/- 0.80 0.196% * 0.2002% (0.55 0.02 0.02) = 0.000% HA VAL 38 - HN SER 45 12.73 +/- 0.19 0.053% * 0.2267% (0.63 0.02 0.02) = 0.000% HA LEU 68 - HN SER 45 17.75 +/- 0.37 0.007% * 0.3235% (0.89 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 45 14.22 +/- 0.87 0.029% * 0.0578% (0.16 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 45 20.83 +/- 0.45 0.003% * 0.3047% (0.84 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 45 36.69 +/- 7.72 0.000% * 0.2863% (0.79 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 2 structures by 0.11 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.44, residual support = 56.7: O HA SER 45 - HN SER 45 2.91 +/- 0.01 99.190% * 97.0608% (0.70 5.44 56.75) = 99.997% kept HA THR 41 - HN SER 45 7.17 +/- 0.27 0.456% * 0.4671% (0.91 0.02 6.05) = 0.002% HA ASP- 93 - HN SER 45 9.39 +/- 0.98 0.121% * 0.2833% (0.55 0.02 0.02) = 0.000% HB THR 11 - HN SER 45 10.62 +/- 0.55 0.045% * 0.3570% (0.70 0.02 0.02) = 0.000% HA PHE 91 - HN SER 45 10.98 +/- 1.10 0.045% * 0.3392% (0.66 0.02 0.02) = 0.000% HA MET 96 - HN SER 45 12.32 +/- 2.30 0.035% * 0.2274% (0.44 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 45 9.91 +/- 1.64 0.091% * 0.0818% (0.16 0.02 0.02) = 0.000% HA TYR 100 - HN SER 45 17.39 +/- 4.11 0.008% * 0.1442% (0.28 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 45 18.59 +/- 0.27 0.001% * 0.3740% (0.73 0.02 0.02) = 0.000% HA THR 14 - HN SER 45 16.64 +/- 0.76 0.003% * 0.1442% (0.28 0.02 0.02) = 0.000% HA PRO 23 - HN SER 45 21.55 +/- 0.30 0.001% * 0.4579% (0.89 0.02 0.02) = 0.000% HB THR 10 - HN SER 45 15.79 +/- 0.39 0.004% * 0.0632% (0.12 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 10.0, residual support = 73.4: HN MET 46 - HN SER 45 2.59 +/- 0.24 99.993% * 99.9074% (0.88 10.00 73.37) = 100.000% kept HN ASP- 63 - HN SER 45 13.37 +/- 0.50 0.006% * 0.0410% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HN SER 45 17.28 +/- 0.83 0.001% * 0.0516% (0.23 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 5.44, residual support = 56.7: O HB2 SER 45 - HN SER 45 2.66 +/- 0.20 99.979% * 98.2845% (0.59 5.44 56.75) = 100.000% kept HA LYS+ 34 - HN SER 45 11.19 +/- 0.34 0.020% * 0.0756% (0.12 0.02 0.02) = 0.000% HA1 GLY 25 - HN SER 45 21.25 +/- 0.39 0.000% * 0.5158% (0.84 0.02 0.02) = 0.000% HA THR 106 - HN SER 45 31.57 +/- 6.89 0.000% * 0.4667% (0.76 0.02 0.02) = 0.000% HB THR 106 - HN SER 45 31.42 +/- 7.60 0.000% * 0.1906% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 45 69.92 +/-11.26 0.000% * 0.4667% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 6.55, residual support = 12.5: QG2 VAL 43 - HN SER 45 4.32 +/- 0.24 31.760% * 53.0149% (0.84 7.87 17.43) = 48.718% kept QG2 THR 41 - HN SER 45 4.16 +/- 0.19 40.492% * 37.2536% (0.86 5.39 6.05) = 43.647% kept QG1 VAL 43 - HN SER 45 4.47 +/- 0.35 27.602% * 9.5589% (0.25 4.71 17.43) = 7.634% kept QG2 THR 10 - HN SER 45 13.31 +/- 0.46 0.037% * 0.1436% (0.90 0.02 0.02) = 0.000% QG1 VAL 38 - HN SER 45 11.10 +/- 0.38 0.109% * 0.0289% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 7.46, residual support = 17.4: HA VAL 43 - HN SER 45 3.44 +/- 0.26 99.995% * 99.8225% (0.52 7.46 17.43) = 100.000% kept HA2 GLY 59 - HN SER 45 17.88 +/- 0.53 0.005% * 0.1775% (0.34 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 9.92, residual support = 49.1: T HN ASP- 44 - HN SER 45 2.70 +/- 0.05 99.977% * 99.6869% (0.84 9.92 49.09) = 100.000% kept HN LYS+ 92 - HN SER 45 11.27 +/- 0.95 0.023% * 0.1321% (0.55 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 22.42 +/- 0.32 0.000% * 0.0485% (0.20 0.02 0.02) = 0.000% HN LYS+ 109 - HN SER 45 37.56 +/- 7.96 0.000% * 0.0895% (0.37 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 51.52 +/- 9.37 0.000% * 0.0431% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 3.64, residual support = 10.7: QG2 THR 42 - HN SER 45 4.38 +/- 0.46 72.301% * 69.2000% (0.48 3.64 7.96) = 87.035% kept QG2 THR 85 - HN SER 45 5.33 +/- 0.32 25.282% * 29.4285% (0.20 3.65 29.41) = 12.943% kept HG13 ILE 48 - HN SER 45 8.18 +/- 0.78 2.314% * 0.5253% (0.66 0.02 0.02) = 0.021% QG2 THR 10 - HN SER 45 13.31 +/- 0.46 0.103% * 0.4940% (0.62 0.02 0.02) = 0.001% QG LYS+ 118 - HN SER 45 58.36 +/- 9.48 0.000% * 0.3521% (0.44 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 6.93, residual support = 49.1: HB3 ASP- 44 - HN SER 45 3.56 +/- 0.16 98.485% * 96.9271% (0.28 6.93 49.09) = 99.991% kept HB3 ASP- 93 - HN SER 45 7.83 +/- 1.24 1.477% * 0.5498% (0.55 0.02 0.02) = 0.009% QG MET 18 - HN SER 45 15.60 +/- 0.44 0.015% * 0.9044% (0.91 0.02 0.02) = 0.000% HB3 HIS 80 - HN SER 45 15.03 +/- 0.35 0.018% * 0.4769% (0.48 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 45 20.30 +/- 0.30 0.003% * 0.6927% (0.70 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 45 24.98 +/- 0.50 0.001% * 0.3092% (0.31 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 45 23.68 +/- 0.31 0.001% * 0.1399% (0.14 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.909, support = 5.08, residual support = 73.4: HG3 MET 46 - HN SER 45 4.87 +/- 0.38 92.156% * 96.8175% (0.91 5.08 73.37) = 99.984% kept QG MET 96 - HN SER 45 11.03 +/- 3.24 4.528% * 0.1178% (0.28 0.02 0.02) = 0.006% QB LYS+ 99 - HN SER 45 14.09 +/- 3.87 1.520% * 0.2623% (0.63 0.02 0.02) = 0.004% HG3 GLU- 60 - HN SER 45 11.76 +/- 0.46 0.484% * 0.3685% (0.88 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN SER 45 13.01 +/- 0.31 0.273% * 0.3742% (0.89 0.02 0.02) = 0.001% HB VAL 97 - HN SER 45 13.83 +/- 2.74 0.408% * 0.1433% (0.34 0.02 0.02) = 0.001% HB ILE 9 - HN SER 45 15.66 +/- 0.25 0.089% * 0.3424% (0.82 0.02 0.02) = 0.000% HB ILE 79 - HN SER 45 14.98 +/- 0.42 0.115% * 0.2623% (0.63 0.02 0.02) = 0.000% QB MET 18 - HN SER 45 14.61 +/- 0.29 0.136% * 0.2009% (0.48 0.02 0.02) = 0.000% QG MET 102 - HN SER 45 19.73 +/- 4.11 0.047% * 0.3057% (0.73 0.02 0.02) = 0.000% HG3 GLN 49 - HN SER 45 14.21 +/- 0.57 0.168% * 0.0669% (0.16 0.02 0.02) = 0.000% HB3 MET 26 - HN SER 45 17.04 +/- 0.52 0.054% * 0.2009% (0.48 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 45 21.62 +/- 0.33 0.013% * 0.2470% (0.59 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 45 22.48 +/- 0.58 0.010% * 0.0589% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HN SER 45 52.39 +/- 9.22 0.000% * 0.2316% (0.55 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 3 structures by 0.13 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 5.84, residual support = 73.4: HA MET 46 - HN SER 45 4.46 +/- 0.14 99.725% * 99.7994% (0.70 5.84 73.37) = 99.999% kept HA THR 11 - HN SER 45 11.97 +/- 0.55 0.275% * 0.2006% (0.41 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 5.54, residual support = 17.4: HN VAL 43 - HN SER 45 3.95 +/- 0.22 99.993% * 99.8628% (0.82 5.54 17.43) = 100.000% kept HN LEU 7 - HN SER 45 19.59 +/- 0.26 0.007% * 0.1372% (0.31 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.40, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.697, support = 4.03, residual support = 7.96: HB THR 42 - HN SER 45 3.04 +/- 0.34 99.941% * 96.5427% (0.70 4.03 7.96) = 100.000% kept HA ASP- 30 - HN SER 45 11.11 +/- 0.47 0.052% * 0.4059% (0.59 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 45 18.36 +/- 0.49 0.003% * 0.6150% (0.89 0.02 0.02) = 0.000% HA SER 103 - HN SER 45 23.42 +/- 5.13 0.001% * 0.3054% (0.44 0.02 0.02) = 0.000% HA GLN 56 - HN SER 45 22.90 +/- 0.58 0.001% * 0.6218% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HN SER 45 22.72 +/- 0.46 0.001% * 0.4556% (0.66 0.02 0.02) = 0.000% HA LYS+ 58 - HN SER 45 21.35 +/- 0.43 0.001% * 0.1564% (0.23 0.02 0.02) = 0.000% HA TYR 107 - HN SER 45 33.77 +/- 7.43 0.000% * 0.2813% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 45 41.07 +/- 8.89 0.000% * 0.2355% (0.34 0.02 0.02) = 0.000% HA SER 113 - HN SER 45 49.45 +/- 9.31 0.000% * 0.3805% (0.55 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 45 13.76 +/- 0.30 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.46 A violated in 20 structures by 8.30 A, eliminated. Peak unassigned. Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 1.0, residual support = 1.0: O HA ARG+ 110 - HN THR 111 2.38 +/- 0.11 100.000% * 82.1128% (0.36 1.00 1.00) = 100.000% kept HB2 SER 67 - HN THR 111 44.08 +/-10.27 0.000% * 3.8551% (0.86 0.02 0.02) = 0.000% HA ALA 65 - HN THR 111 42.02 +/- 7.73 0.000% * 3.0528% (0.68 0.02 0.02) = 0.000% HA VAL 4 - HN THR 111 46.27 +/-11.51 0.000% * 3.5825% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - HN THR 111 40.27 +/- 8.31 0.000% * 0.7905% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 43.68 +/- 9.03 0.000% * 1.2329% (0.27 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 41.95 +/- 7.70 0.000% * 1.4992% (0.33 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 48.80 +/-10.52 0.000% * 0.9961% (0.22 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 48.74 +/-10.09 0.000% * 0.6164% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN THR 111 55.84 +/- 9.13 0.000% * 2.2616% (0.50 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.24, support = 4.34, residual support = 52.3: QD LYS+ 66 - HN SER 67 4.11 +/- 0.27 76.292% * 15.9668% (0.09 5.04 71.61) = 52.024% kept QD LYS+ 69 - HN SER 67 5.49 +/- 0.74 17.746% * 55.3836% (0.43 3.53 31.46) = 41.974% kept HB3 LYS+ 69 - HN SER 67 6.68 +/- 0.47 5.224% * 26.8824% (0.19 3.96 31.46) = 5.997% kept HG LEU 61 - HN SER 67 9.62 +/- 1.00 0.533% * 0.1005% (0.14 0.02 0.02) = 0.002% QD LYS+ 58 - HN SER 67 13.13 +/- 1.32 0.084% * 0.2763% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN SER 67 14.02 +/- 0.99 0.054% * 0.3337% (0.46 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN SER 67 15.49 +/- 0.30 0.027% * 0.1837% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN SER 67 18.24 +/- 0.73 0.010% * 0.2625% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN SER 67 18.07 +/- 0.69 0.011% * 0.1005% (0.14 0.02 0.02) = 0.000% HB3 GLN 49 - HN SER 67 17.26 +/- 0.30 0.014% * 0.0715% (0.10 0.02 0.02) = 0.000% HB2 LEU 57 - HN SER 67 20.92 +/- 0.35 0.004% * 0.2047% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - HN SER 67 50.96 +/-10.26 0.000% * 0.2338% (0.32 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.78, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.5, support = 6.12, residual support = 71.6: HB3 LYS+ 66 - HN SER 67 2.40 +/- 0.43 93.884% * 98.8467% (0.50 6.12 71.61) = 99.994% kept QD1 LEU 71 - HN SER 67 3.95 +/- 0.17 6.055% * 0.0900% (0.14 0.02 23.38) = 0.006% QB GLU- 3 - HN SER 67 9.83 +/- 0.33 0.039% * 0.2807% (0.43 0.02 0.02) = 0.000% HB2 LEU 61 - HN SER 67 10.50 +/- 0.44 0.021% * 0.3061% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN SER 67 18.38 +/- 0.52 0.001% * 0.3236% (0.50 0.02 0.02) = 0.000% QB ARG+ 78 - HN SER 67 16.84 +/- 0.17 0.001% * 0.0721% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HN SER 67 36.33 +/- 6.83 0.000% * 0.0807% (0.13 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 2.88, residual support = 43.9: HB3 ASP- 70 - HN SER 67 2.91 +/- 0.24 99.866% * 97.5323% (0.50 2.88 43.92) = 100.000% kept QB ASN 29 - HN SER 67 9.48 +/- 0.44 0.101% * 0.1898% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 67 14.51 +/- 0.48 0.007% * 0.6826% (0.50 0.02 0.02) = 0.000% QB MET 102 - HN SER 67 21.33 +/- 4.90 0.005% * 0.6811% (0.50 0.02 0.02) = 0.000% QE LYS+ 99 - HN SER 67 17.85 +/- 4.25 0.018% * 0.1702% (0.13 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 67 17.47 +/- 0.26 0.002% * 0.1520% (0.11 0.02 0.02) = 0.000% QB ASP- 105 - HN SER 67 27.90 +/- 5.23 0.000% * 0.3591% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN SER 67 43.31 +/- 9.51 0.000% * 0.2329% (0.17 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.476, support = 5.96, residual support = 47.7: O HB3 SER 67 - HN SER 67 3.30 +/- 0.26 93.320% * 48.0993% (0.47 5.95 48.22) = 94.523% kept HA LEU 68 - HN SER 67 5.43 +/- 0.11 5.101% * 50.9724% (0.50 6.02 39.17) = 5.476% kept HB3 SER 27 - HN SER 67 7.07 +/- 0.81 1.339% * 0.0264% (0.08 0.02 0.02) = 0.001% QB SER 95 - HN SER 67 9.09 +/- 0.21 0.229% * 0.1105% (0.32 0.02 0.02) = 0.001% HA LYS+ 33 - HN SER 67 16.08 +/- 0.33 0.007% * 0.1240% (0.36 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 22.39 +/- 0.44 0.001% * 0.1693% (0.50 0.02 0.02) = 0.000% HA VAL 39 - HN SER 67 23.46 +/- 0.40 0.001% * 0.1240% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 23.02 +/- 0.36 0.001% * 0.1105% (0.32 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 24.59 +/- 0.32 0.001% * 0.1105% (0.32 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 67 38.83 +/- 7.62 0.000% * 0.1532% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.463, support = 5.85, residual support = 68.2: O HA LYS+ 66 - HN SER 67 2.82 +/- 0.10 74.914% * 65.2536% (0.50 5.87 71.61) = 85.621% kept O HB2 SER 67 - HN SER 67 3.41 +/- 0.12 24.303% * 33.7744% (0.26 5.72 48.22) = 14.376% kept HA LYS+ 69 - HN SER 67 6.85 +/- 0.09 0.372% * 0.2164% (0.48 0.02 31.46) = 0.001% HA ALA 65 - HN SER 67 6.89 +/- 0.04 0.351% * 0.1796% (0.40 0.02 0.02) = 0.001% HA ASN 29 - HN SER 67 11.28 +/- 0.41 0.019% * 0.2243% (0.50 0.02 0.02) = 0.000% HA SER 95 - HN SER 67 11.16 +/- 0.38 0.020% * 0.0922% (0.21 0.02 0.02) = 0.000% HA ASP- 75 - HN SER 67 13.84 +/- 0.51 0.006% * 0.1360% (0.30 0.02 0.02) = 0.000% HA VAL 4 - HN SER 67 11.62 +/- 0.37 0.015% * 0.0393% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 21.90 +/- 0.28 0.000% * 0.0842% (0.19 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 9.43, residual support = 43.9: T HN ASP- 70 - HN SER 67 3.37 +/- 0.10 99.991% * 99.5351% (0.49 9.43 43.92) = 100.000% kept HN ASP- 52 - HN SER 67 18.68 +/- 0.33 0.003% * 0.0965% (0.22 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 25.33 +/- 5.82 0.004% * 0.0599% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 24.83 +/- 1.27 0.001% * 0.1798% (0.42 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 67 21.81 +/- 0.34 0.001% * 0.0808% (0.19 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 44.95 +/- 9.71 0.000% * 0.0479% (0.11 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 5.84, residual support = 48.2: O HA SER 67 - HN SER 67 2.90 +/- 0.02 96.185% * 98.3524% (0.30 5.84 48.22) = 99.985% kept HA SER 27 - HN SER 67 5.07 +/- 0.35 3.657% * 0.3812% (0.34 0.02 0.02) = 0.015% HA LEU 61 - HN SER 67 10.62 +/- 0.38 0.041% * 0.3366% (0.30 0.02 0.02) = 0.000% HA ASP- 63 - HN SER 67 8.93 +/- 0.30 0.115% * 0.0856% (0.08 0.02 0.02) = 0.000% HA ARG+ 47 - HN SER 67 17.08 +/- 0.38 0.002% * 0.2083% (0.19 0.02 0.02) = 0.000% HA MET 18 - HN SER 67 23.94 +/- 0.26 0.000% * 0.5123% (0.46 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 27.32 +/- 0.66 0.000% * 0.1236% (0.11 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 6.85, residual support = 71.6: HN LYS+ 66 - HN SER 67 4.31 +/- 0.07 99.997% * 99.9549% (0.50 6.85 71.61) = 100.000% kept QE PHE 16 - HN SER 67 24.54 +/- 0.71 0.003% * 0.0451% (0.08 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.463, support = 6.61, residual support = 71.6: HG3 LYS+ 66 - HN SER 67 2.31 +/- 0.48 99.446% * 98.6207% (0.46 6.61 71.61) = 99.998% kept QB ALA 65 - HN SER 67 6.25 +/- 0.06 0.544% * 0.3119% (0.48 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN SER 67 13.01 +/- 0.32 0.006% * 0.1700% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN SER 67 15.49 +/- 0.30 0.002% * 0.3064% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN SER 67 16.63 +/- 0.56 0.001% * 0.2588% (0.40 0.02 0.02) = 0.000% QB ALA 13 - HN SER 67 22.05 +/- 0.36 0.000% * 0.2220% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.87 +/- 0.27 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% QG LYS+ 119 - HN SER 67 61.85 +/-11.26 0.000% * 0.0566% (0.09 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.45, support = 5.54, residual support = 43.9: HB2 ASP- 70 - HN SER 67 2.33 +/- 0.16 99.665% * 97.6364% (0.45 5.54 43.92) = 99.999% kept HB2 ASP- 63 - HN SER 67 6.40 +/- 0.52 0.251% * 0.3526% (0.45 0.02 0.02) = 0.001% HB2 ASP- 30 - HN SER 67 9.32 +/- 0.47 0.028% * 0.3526% (0.45 0.02 0.02) = 0.000% HG2 MET 26 - HN SER 67 8.69 +/- 0.64 0.045% * 0.0688% (0.09 0.02 7.68) = 0.000% HD3 ARG+ 74 - HN SER 67 12.41 +/- 1.53 0.006% * 0.2543% (0.32 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN SER 67 14.56 +/- 0.89 0.002% * 0.2226% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN SER 67 14.24 +/- 0.62 0.002% * 0.1213% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 67 16.67 +/- 1.28 0.001% * 0.2226% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 67 18.29 +/- 0.24 0.000% * 0.1341% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HN SER 67 24.69 +/- 0.36 0.000% * 0.1341% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 67 29.84 +/- 0.50 0.000% * 0.3794% (0.48 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 67 37.06 +/- 6.85 0.000% * 0.1213% (0.15 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.02, residual support = 0.02: HN TYR 22 - HN SER 67 13.44 +/- 0.17 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.84 A violated in 20 structures by 8.59 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.361, support = 6.41, residual support = 70.2: HB2 LYS+ 66 - HN SER 67 3.52 +/- 0.42 94.393% * 65.9563% (0.36 6.47 71.61) = 97.139% kept HB2 LEU 71 - HN SER 67 5.82 +/- 0.21 5.529% * 33.1627% (0.26 4.49 23.38) = 2.861% kept QB GLU- 94 - HN SER 67 12.89 +/- 0.92 0.047% * 0.2345% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN SER 67 13.94 +/- 0.41 0.028% * 0.1367% (0.24 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 67 21.63 +/- 0.35 0.002% * 0.2752% (0.49 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 67 22.73 +/- 0.35 0.001% * 0.2345% (0.42 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 8.34, residual support = 31.5: T HN LYS+ 69 - HN SER 67 5.00 +/- 0.15 99.667% * 99.4750% (0.43 8.34 31.46) = 100.000% kept HN SER 95 - HN SER 67 13.17 +/- 0.60 0.320% * 0.0765% (0.14 0.02 0.02) = 0.000% HN ASP- 15 - HN SER 67 29.52 +/- 0.36 0.002% * 0.2603% (0.47 0.02 0.02) = 0.000% HN ALA 13 - HN SER 67 25.36 +/- 0.30 0.006% * 0.0849% (0.15 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 26.46 +/- 0.60 0.005% * 0.1033% (0.19 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 4.88, residual support = 159.9: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.831% * 98.6974% (0.50 4.88 159.92) = 100.000% kept HN THR 14 - HD21 ASN 12 5.71 +/- 0.98 0.159% * 0.0958% (0.12 0.02 13.06) = 0.000% QE PHE 16 - HD21 ASN 12 10.23 +/- 1.70 0.005% * 0.3878% (0.48 0.02 0.02) = 0.000% HN THR 41 - HD21 ASN 12 9.88 +/- 1.05 0.004% * 0.3516% (0.43 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 11.77 +/- 0.96 0.001% * 0.4673% (0.58 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 5.09, residual support = 159.9: O HB2 ASN 12 - HD21 ASN 12 3.73 +/- 0.27 92.043% * 99.2657% (0.31 5.09 159.92) = 99.980% kept HD2 ARG+ 47 - HD21 ASN 12 7.11 +/- 1.53 7.711% * 0.2287% (0.18 0.02 0.02) = 0.019% HB2 PHE 91 - HD21 ASN 12 10.89 +/- 1.49 0.236% * 0.2528% (0.20 0.02 0.02) = 0.001% HA VAL 73 - HD21 ASN 12 17.13 +/- 0.79 0.011% * 0.2528% (0.20 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 5.09, residual support = 159.9: O HB3 ASN 12 - HD21 ASN 12 2.86 +/- 0.50 100.000% *100.0000% (0.54 5.09 159.92) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1037 (0.66, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 3.72, residual support = 15.3: QG2 THR 10 - HD21 ASN 12 5.08 +/- 0.20 87.556% * 94.8647% (0.14 3.74 15.30) = 99.669% kept QD1 ILE 48 - HD21 ASN 12 7.24 +/- 0.47 11.193% * 2.2217% (0.59 0.02 0.02) = 0.298% QD1 LEU 31 - HD21 ASN 12 10.45 +/- 0.67 1.213% * 2.2217% (0.59 0.02 0.02) = 0.032% QG1 VAL 4 - HD21 ASN 12 18.55 +/- 0.36 0.038% * 0.6918% (0.18 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 3 structures by 0.09 A, kept. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 4.88, residual support = 159.9: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.1940% (0.25 4.88 159.92) = 100.000% kept HN TRP 117 - HD22 ASN 12 66.31 +/-13.03 0.000% * 0.8060% (0.50 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 4.19, residual support = 159.9: O HB2 ASN 12 - HD22 ASN 12 3.97 +/- 0.28 94.903% * 98.9767% (0.46 4.19 159.92) = 99.980% kept HD2 ARG+ 47 - HD22 ASN 12 7.16 +/- 1.31 4.708% * 0.3618% (0.36 0.02 0.02) = 0.018% HB2 PHE 91 - HD22 ASN 12 10.98 +/- 1.53 0.378% * 0.3825% (0.38 0.02 0.02) = 0.002% HE2 LYS+ 34 - HD22 ASN 12 18.60 +/- 0.96 0.011% * 0.1977% (0.19 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 41.93 +/- 8.01 0.000% * 0.0813% (0.08 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.312, support = 5.15, residual support = 52.7: QG1 VAL 82 - HD22 ASN 12 2.59 +/- 1.27 95.939% * 78.3055% (0.31 5.19 53.08) = 99.228% kept QG2 THR 10 - HD22 ASN 12 5.46 +/- 0.88 2.771% * 21.0625% (0.14 3.04 15.30) = 0.771% QD1 ILE 48 - HD22 ASN 12 7.49 +/- 0.51 0.958% * 0.0872% (0.09 0.02 0.02) = 0.001% QD1 LEU 31 - HD22 ASN 12 10.71 +/- 0.82 0.100% * 0.1384% (0.14 0.02 0.02) = 0.000% QD1 LEU 57 - HD22 ASN 12 9.60 +/- 1.52 0.116% * 0.0985% (0.10 0.02 0.02) = 0.000% QD1 ILE 79 - HD22 ASN 12 10.30 +/- 1.10 0.098% * 0.0985% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 14.15 +/- 1.11 0.016% * 0.1108% (0.12 0.02 0.02) = 0.000% QG2 VAL 4 - HD22 ASN 12 21.42 +/- 0.65 0.002% * 0.0985% (0.10 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.04 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.19, residual support = 159.9: O HB3 ASN 12 - HD22 ASN 12 3.28 +/- 0.55 100.000% *100.0000% (0.50 4.19 159.92) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 0.0199, residual support = 19.2: HB3 ASP- 83 - HD22 ASN 12 5.04 +/- 1.29 98.584% * 54.1023% (0.46 0.02 19.26) = 99.726% kept HB3 ASP- 90 - HD22 ASN 12 11.44 +/- 0.97 1.363% * 9.3080% (0.08 0.02 0.02) = 0.237% HG3 MET 26 - HD22 ASN 12 19.86 +/- 0.63 0.053% * 36.5897% (0.31 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 9 structures by 0.28 A, eliminated. Peak unassigned. Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 12 10.52 +/- 1.59 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.02 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.498, support = 0.0193, residual support = 0.0193: HA LEU 35 - HD22 ASN 12 11.10 +/- 0.56 77.099% * 22.2553% (0.52 0.02 0.02) = 82.580% kept HB THR 62 - HD22 ASN 12 15.08 +/- 1.01 13.467% * 21.4779% (0.50 0.02 0.02) = 13.920% kept HA LEU 71 - HD22 ASN 12 20.14 +/- 1.31 2.453% * 13.4985% (0.31 0.02 0.02) = 1.593% HA GLU- 94 - HD22 ASN 12 18.88 +/- 0.91 3.468% * 5.5494% (0.13 0.02 0.02) = 0.926% HB2 SER 27 - HD22 ASN 12 20.28 +/- 0.65 2.132% * 5.5494% (0.13 0.02 0.02) = 0.569% HA MET 26 - HD22 ASN 12 22.12 +/- 0.59 1.263% * 5.5494% (0.13 0.02 0.02) = 0.337% HA THR 111 - HD22 ASN 12 51.65 +/-11.00 0.055% * 15.2873% (0.36 0.02 0.02) = 0.041% HA LYS+ 109 - HD22 ASN 12 46.87 +/- 9.57 0.063% * 10.8328% (0.25 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 20 structures by 5.29 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 13 chemical-shift based assignments, quality = 0.385, support = 2.43, residual support = 11.1: QG2 THR 10 - HD22 ASN 12 5.46 +/- 0.88 38.767% * 65.9539% (0.39 3.04 15.30) = 71.525% kept QG2 VAL 39 - HD22 ASN 12 5.13 +/- 1.08 44.688% * 20.7036% (0.40 0.93 0.55) = 25.882% kept QG2 VAL 84 - HD22 ASN 12 6.27 +/- 0.24 9.625% * 9.3220% (0.27 0.61 0.02) = 2.510% kept QG2 ILE 9 - HD22 ASN 12 8.08 +/- 0.61 2.585% * 0.4670% (0.42 0.02 0.02) = 0.034% QG1 VAL 84 - HD22 ASN 12 8.43 +/- 0.38 1.570% * 0.4871% (0.43 0.02 0.02) = 0.021% QG2 ILE 79 - HD22 ASN 12 8.74 +/- 0.79 1.707% * 0.2839% (0.25 0.02 0.02) = 0.014% QD1 ILE 9 - HD22 ASN 12 10.14 +/- 0.68 0.629% * 0.5230% (0.46 0.02 0.02) = 0.009% QD2 LEU 37 - HD22 ASN 12 12.08 +/- 0.71 0.177% * 0.5780% (0.51 0.02 0.02) = 0.003% QD1 LEU 50 - HD22 ASN 12 14.05 +/- 1.34 0.102% * 0.4670% (0.42 0.02 0.02) = 0.001% QD1 LEU 7 - HD22 ASN 12 13.93 +/- 0.91 0.095% * 0.3302% (0.29 0.02 0.02) = 0.001% QD1 LEU 68 - HD22 ASN 12 15.62 +/- 0.84 0.046% * 0.5832% (0.52 0.02 0.02) = 0.001% HG LEU 71 - HD22 ASN 12 20.33 +/- 1.11 0.009% * 0.1989% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HD22 ASN 12 49.60 +/- 9.66 0.000% * 0.1021% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 0.0193, residual support = 0.0193: QA GLY 86 - HD22 ASN 12 8.40 +/- 1.77 82.647% * 14.7050% (0.31 0.02 0.02) = 86.367% kept HA VAL 38 - HD22 ASN 12 12.06 +/- 1.07 10.657% * 9.9672% (0.21 0.02 0.02) = 7.548% kept HA LYS+ 33 - HD22 ASN 12 14.38 +/- 0.52 4.548% * 8.2700% (0.18 0.02 0.02) = 2.673% kept HA2 GLY 76 - HD22 ASN 12 20.31 +/- 1.41 0.878% * 22.3804% (0.48 0.02 0.02) = 1.397% HB3 SER 27 - HD22 ASN 12 20.51 +/- 0.64 0.623% * 22.9343% (0.49 0.02 0.02) = 1.016% HD3 PRO 23 - HD22 ASN 12 20.59 +/- 0.61 0.646% * 21.7431% (0.46 0.02 0.02) = 0.998% Distance limit 5.50 A violated in 19 structures by 2.62 A, eliminated. Peak unassigned. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: O HA ASP- 105 - HN THR 106 2.48 +/- 0.38 99.999% * 99.1385% (0.74 2.89 11.85) = 100.000% kept HA ASP- 112 - HN THR 106 20.21 +/- 1.36 0.001% * 0.6868% (0.74 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 35.95 +/- 1.62 0.000% * 0.1747% (0.19 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 106 38.65 +/- 5.43 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 20 structures by 34.43 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.442, support = 3.15, residual support = 19.0: O HB THR 106 - HN THR 106 2.69 +/- 0.38 59.312% * 45.9509% (0.43 3.06 19.03) = 56.011% kept O HA THR 106 - HN THR 106 2.85 +/- 0.16 40.688% * 52.6054% (0.46 3.27 19.03) = 43.989% kept HB2 SER 45 - HN THR 106 31.13 +/- 7.96 0.000% * 0.4598% (0.66 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 106 32.39 +/- 7.90 0.000% * 0.5301% (0.76 0.02 0.02) = 0.000% HA1 GLY 40 - HN THR 106 33.44 +/- 8.62 0.000% * 0.1322% (0.19 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 45.42 +/- 1.84 0.000% * 0.3215% (0.46 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.01, 8.10, 114.21 ppm): 5 chemical-shift based assignments, quality = 0.73, support = 3.03, residual support = 19.0: QG2 THR 106 - HN THR 106 3.73 +/- 0.34 99.985% * 97.6354% (0.73 3.03 19.03) = 100.000% kept QG1 VAL 43 - HN THR 106 24.01 +/- 5.72 0.011% * 0.4848% (0.55 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 106 28.43 +/- 6.32 0.004% * 0.5577% (0.63 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 106 29.96 +/- 3.75 0.001% * 0.6545% (0.74 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 106 34.78 +/- 5.75 0.000% * 0.6676% (0.76 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: QB ASP- 105 - HN THR 106 3.24 +/- 0.66 99.884% * 98.0829% (0.74 2.89 11.85) = 100.000% kept QB MET 102 - HN THR 106 11.13 +/- 0.78 0.110% * 0.2602% (0.28 0.02 0.02) = 0.000% QB ASP- 112 - HN THR 106 17.92 +/- 1.10 0.006% * 0.6871% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN THR 106 30.97 +/- 5.44 0.001% * 0.2850% (0.31 0.02 0.02) = 0.000% HB3 ASP- 70 - HN THR 106 34.94 +/- 6.12 0.000% * 0.2365% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN THR 106 41.87 +/- 7.79 0.000% * 0.4484% (0.49 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 3.04, residual support = 11.8: T HN ASP- 105 - HN THR 106 3.73 +/- 0.51 97.584% * 95.5366% (0.73 3.04 11.85) = 99.996% kept HN ASP- 104 - HN THR 106 7.06 +/- 0.32 2.384% * 0.1450% (0.17 0.02 0.02) = 0.004% HN GLU- 101 - HN THR 106 16.42 +/- 1.15 0.019% * 0.6159% (0.72 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 106 19.42 +/- 1.12 0.007% * 0.6159% (0.72 0.02 0.02) = 0.000% T HN GLU- 3 - HN THR 106 36.38 +/- 9.94 0.002% * 0.6496% (0.75 0.02 0.02) = 0.000% HN ASN 88 - HN THR 106 38.15 +/- 8.95 0.001% * 0.6283% (0.73 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 106 36.80 +/- 8.10 0.001% * 0.6159% (0.72 0.02 0.02) = 0.000% HN LEU 28 - HN THR 106 31.21 +/- 5.20 0.001% * 0.2221% (0.26 0.02 0.02) = 0.000% HN VAL 39 - HN THR 106 33.35 +/- 7.52 0.001% * 0.1810% (0.21 0.02 0.02) = 0.000% HN THR 11 - HN THR 106 39.80 +/- 7.40 0.000% * 0.4728% (0.55 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 106 47.13 +/- 6.10 0.000% * 0.3169% (0.37 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 4.09, residual support = 232.5: O HG3 GLN 56 - HE22 GLN 56 3.69 +/- 0.14 63.186% * 84.5245% (1.00 4.04 232.49) = 90.863% kept HB2 GLN 56 - HE22 GLN 56 4.13 +/- 0.49 36.810% * 14.5892% (0.15 4.52 232.49) = 9.137% kept HB2 LEU 28 - HE22 GLN 56 22.37 +/- 1.40 0.001% * 0.4099% (0.98 0.02 0.02) = 0.000% HB VAL 43 - HE22 GLN 56 26.77 +/- 1.20 0.000% * 0.2368% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 22.65 +/- 0.92 0.001% * 0.0732% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE22 GLN 56 25.18 +/- 1.01 0.001% * 0.0931% (0.22 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 24.39 +/- 1.18 0.001% * 0.0732% (0.18 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 232.5: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 100.000% * 99.1645% (0.92 3.62 232.49) = 100.000% kept HN TYR 77 - HE22 GLN 56 15.06 +/- 0.96 0.000% * 0.3601% (0.61 0.02 0.02) = 0.000% HN ASP- 75 - HE22 GLN 56 17.67 +/- 1.39 0.000% * 0.4754% (0.80 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.825, support = 5.35, residual support = 232.5: O HG3 GLN 56 - HE21 GLN 56 2.65 +/- 0.30 67.313% * 85.1576% (0.88 5.32 232.49) = 92.527% kept HB2 GLN 56 - HE21 GLN 56 3.50 +/- 0.90 32.687% * 14.1640% (0.14 5.74 232.49) = 7.473% kept HB2 LEU 28 - HE21 GLN 56 21.54 +/- 1.63 0.000% * 0.3138% (0.86 0.02 0.02) = 0.000% HB VAL 43 - HE21 GLN 56 25.93 +/- 1.27 0.000% * 0.1812% (0.50 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 21.66 +/- 1.16 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 24.10 +/- 1.08 0.000% * 0.0713% (0.20 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 23.40 +/- 0.87 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.62, residual support = 232.5: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 99.992% * 99.7855% (0.85 3.62 232.49) = 100.000% kept QE TYR 77 - HE21 GLN 56 9.17 +/- 1.45 0.008% * 0.2145% (0.33 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.75, residual support = 232.5: O HG2 GLN 56 - HE21 GLN 56 3.05 +/- 0.50 100.000% *100.0000% (0.87 5.75 232.49) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 5.64, residual support = 232.5: HB3 GLN 56 - HE21 GLN 56 3.35 +/- 1.33 99.977% * 98.6305% (0.74 5.64 232.49) = 100.000% kept HB3 GLU- 19 - HE21 GLN 56 21.43 +/- 1.58 0.006% * 0.4105% (0.86 0.02 0.02) = 0.000% HB2 LEU 71 - HE21 GLN 56 18.82 +/- 1.53 0.007% * 0.3201% (0.67 0.02 0.02) = 0.000% QB GLU- 94 - HE21 GLN 56 22.14 +/- 1.65 0.003% * 0.2540% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE21 GLN 56 24.43 +/- 1.71 0.002% * 0.2038% (0.43 0.02 0.02) = 0.000% HB2 MET 46 - HE21 GLN 56 22.76 +/- 1.30 0.003% * 0.0646% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 56 27.14 +/- 1.04 0.001% * 0.1164% (0.24 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 6.48, residual support = 232.5: HA GLN 56 - HE21 GLN 56 4.42 +/- 0.41 92.520% * 98.3714% (0.86 6.48 232.49) = 99.992% kept HA LYS+ 58 - HE21 GLN 56 8.04 +/- 1.78 7.103% * 0.0861% (0.24 0.02 0.02) = 0.007% HA1 GLY 59 - HE21 GLN 56 11.98 +/- 1.66 0.365% * 0.2990% (0.85 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 21.35 +/- 1.81 0.009% * 0.2367% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 27.09 +/- 1.13 0.002% * 0.2128% (0.61 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 29.09 +/- 0.96 0.001% * 0.2250% (0.64 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 43.94 +/- 4.20 0.000% * 0.1389% (0.40 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 53.27 +/- 7.06 0.000% * 0.1274% (0.36 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 59.51 +/- 9.85 0.000% * 0.1274% (0.36 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 66.64 +/-11.43 0.000% * 0.1754% (0.50 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 0.75, residual support = 5.88: HB2 ASP- 54 - HE21 GLN 56 3.77 +/- 0.95 99.940% * 87.7052% (0.85 0.75 5.88) = 99.999% kept HD3 ARG+ 74 - HE21 GLN 56 17.07 +/- 1.71 0.039% * 2.3388% (0.85 0.02 0.02) = 0.001% HB2 ASP- 63 - HE21 GLN 56 21.89 +/- 1.75 0.007% * 1.8521% (0.67 0.02 0.02) = 0.000% HB2 ASP- 70 - HE21 GLN 56 23.21 +/- 1.74 0.005% * 1.8521% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HE21 GLN 56 21.60 +/- 1.80 0.005% * 1.5677% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HE21 GLN 56 26.06 +/- 1.23 0.002% * 1.8521% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - HE21 GLN 56 27.63 +/- 1.23 0.001% * 2.2925% (0.83 0.02 0.02) = 0.000% HB3 TYR 100 - HE21 GLN 56 38.83 +/- 3.17 0.000% * 0.5395% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 0.75, residual support = 5.88: HB3 ASP- 54 - HE21 GLN 56 4.15 +/- 0.81 99.963% * 93.7768% (0.74 0.75 5.88) = 99.999% kept QB ASP- 15 - HE21 GLN 56 18.73 +/- 1.69 0.020% * 1.8159% (0.53 0.02 0.02) = 0.000% HB3 ASP- 90 - HE21 GLN 56 23.15 +/- 3.00 0.012% * 2.8321% (0.83 0.02 0.02) = 0.000% HB3 ASP- 83 - HE21 GLN 56 23.20 +/- 1.04 0.005% * 1.5752% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 5.56, residual support = 28.8: HN ASP- 63 - HN THR 62 2.58 +/- 0.07 96.509% * 99.0227% (0.87 5.56 28.77) = 99.989% kept QE PHE 91 - HN THR 62 5.90 +/- 2.58 3.444% * 0.3154% (0.77 0.02 0.02) = 0.011% HN MET 46 - HN THR 62 9.34 +/- 0.34 0.044% * 0.1495% (0.36 0.02 0.02) = 0.000% HE1 HIS 80 - HN THR 62 14.22 +/- 0.60 0.004% * 0.1495% (0.36 0.02 0.02) = 0.000% QD PHE 16 - HN THR 62 19.63 +/- 0.71 0.001% * 0.3628% (0.88 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 5.56, residual support = 47.0: QG2 THR 62 - HN THR 62 2.53 +/- 0.02 96.772% * 98.6207% (0.46 5.56 47.03) = 99.993% kept QD2 LEU 71 - HN THR 62 4.51 +/- 0.11 3.051% * 0.2081% (0.27 0.02 2.69) = 0.007% HB3 LEU 50 - HN THR 62 7.34 +/- 0.25 0.167% * 0.2081% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.63 +/- 0.44 0.006% * 0.6717% (0.88 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 62 13.90 +/- 0.43 0.004% * 0.1040% (0.14 0.02 0.02) = 0.000% QG2 THR 106 - HN THR 62 30.75 +/- 4.50 0.000% * 0.1874% (0.25 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.95, residual support = 62.2: O HA LEU 61 - HN THR 62 3.57 +/- 0.04 97.078% * 99.0329% (0.84 6.95 62.22) = 99.993% kept HA ARG+ 47 - HN THR 62 6.67 +/- 0.32 2.394% * 0.2303% (0.67 0.02 0.02) = 0.006% HA SER 67 - HN THR 62 10.80 +/- 0.22 0.128% * 0.2850% (0.84 0.02 0.02) = 0.000% HA SER 27 - HN THR 62 9.04 +/- 0.47 0.390% * 0.0930% (0.27 0.02 0.02) = 0.000% HA MET 18 - HN THR 62 19.83 +/- 0.47 0.003% * 0.1706% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HN THR 62 18.78 +/- 0.69 0.005% * 0.1131% (0.33 0.02 0.02) = 0.000% HA ASP- 15 - HN THR 62 21.12 +/- 0.85 0.002% * 0.0751% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.10 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 6.84, residual support = 50.7: QD2 LEU 61 - HN THR 62 3.92 +/- 0.23 40.262% * 79.2732% (0.88 7.84 62.22) = 73.154% kept QD2 LEU 28 - HN THR 62 3.68 +/- 0.45 57.618% * 20.3265% (0.43 4.12 19.21) = 26.843% kept HG LEU 71 - HN THR 62 7.83 +/- 0.14 0.619% * 0.0833% (0.36 0.02 2.69) = 0.001% QG2 ILE 79 - HN THR 62 7.47 +/- 0.38 0.851% * 0.0564% (0.25 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 62 8.12 +/- 0.40 0.534% * 0.0505% (0.22 0.02 0.02) = 0.001% QD2 LEU 7 - HN THR 62 11.07 +/- 0.59 0.080% * 0.0833% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.63 +/- 0.44 0.036% * 0.1267% (0.55 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1080 (1.24, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 6.95, residual support = 62.2: HB3 LEU 61 - HN THR 62 2.65 +/- 0.21 99.776% * 99.3671% (0.85 6.95 62.22) = 100.000% kept HG LEU 31 - HN THR 62 8.20 +/- 0.66 0.144% * 0.1559% (0.46 0.02 0.02) = 0.000% HG LEU 50 - HN THR 62 10.03 +/- 0.37 0.038% * 0.1011% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.63 +/- 0.44 0.009% * 0.1665% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 62 10.68 +/- 0.32 0.026% * 0.0417% (0.12 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 62 13.79 +/- 0.49 0.006% * 0.1678% (0.50 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 6.08, residual support = 19.2: QD1 LEU 28 - HN THR 62 1.94 +/- 0.27 100.000% *100.0000% (0.81 6.08 19.21) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 6.2, residual support = 47.0: O HA THR 62 - HN THR 62 2.24 +/- 0.00 99.774% * 98.5062% (0.88 6.20 47.03) = 100.000% kept HA ASP- 93 - HN THR 62 6.55 +/- 0.72 0.199% * 0.1671% (0.46 0.02 0.02) = 0.000% HA MET 96 - HN THR 62 10.77 +/- 0.87 0.010% * 0.2055% (0.57 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 62 10.28 +/- 0.60 0.011% * 0.1546% (0.43 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 62 12.93 +/- 0.99 0.003% * 0.3065% (0.85 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 14.18 +/- 0.39 0.002% * 0.1192% (0.33 0.02 0.02) = 0.000% HA ALA 13 - HN THR 62 19.10 +/- 0.34 0.000% * 0.2755% (0.77 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 21.03 +/- 0.28 0.000% * 0.2653% (0.74 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 5.47, residual support = 47.0: O HB THR 62 - HN THR 62 3.98 +/- 0.02 97.323% * 98.7092% (0.85 5.47 47.03) = 99.996% kept HA LEU 71 - HN THR 62 7.75 +/- 0.18 1.813% * 0.1155% (0.27 0.02 2.69) = 0.002% HB2 SER 27 - HN THR 62 8.93 +/- 0.38 0.792% * 0.1969% (0.46 0.02 0.02) = 0.002% HA LEU 35 - HN THR 62 13.27 +/- 0.36 0.072% * 0.3247% (0.77 0.02 0.02) = 0.000% HA LYS+ 109 - HN THR 62 43.26 +/- 5.90 0.000% * 0.2997% (0.71 0.02 0.02) = 0.000% HA THR 111 - HN THR 62 48.54 +/- 7.51 0.000% * 0.3540% (0.84 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.5, residual support = 28.8: HB3 ASP- 63 - HN THR 62 4.51 +/- 0.15 98.253% * 99.1034% (0.88 3.50 28.77) = 99.995% kept QB MET 96 - HN THR 62 9.56 +/- 1.00 1.473% * 0.2132% (0.33 0.02 0.02) = 0.003% HB3 ASP- 30 - HN THR 62 12.16 +/- 0.40 0.264% * 0.5569% (0.87 0.02 0.02) = 0.002% QB ASP- 15 - HN THR 62 21.01 +/- 0.67 0.010% * 0.1265% (0.20 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.571, support = 6.92, residual support = 62.2: HB2 LEU 61 - HN THR 62 1.98 +/- 0.11 99.986% * 98.7411% (0.57 6.92 62.22) = 100.000% kept HB3 LYS+ 66 - HN THR 62 10.60 +/- 0.20 0.004% * 0.3825% (0.77 0.02 0.02) = 0.000% HB3 MET 46 - HN THR 62 9.49 +/- 0.46 0.009% * 0.0680% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HN THR 62 17.20 +/- 0.44 0.000% * 0.4400% (0.88 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN THR 62 17.51 +/- 0.55 0.000% * 0.3683% (0.74 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 3.5, residual support = 28.8: HB2 ASP- 63 - HN THR 62 5.41 +/- 0.24 94.192% * 96.5706% (0.79 3.50 28.77) = 99.973% kept HE3 LYS+ 33 - HN THR 62 10.74 +/- 0.57 1.719% * 0.5145% (0.74 0.02 0.02) = 0.010% HB2 ASP- 30 - HN THR 62 10.91 +/- 0.37 1.492% * 0.5524% (0.79 0.02 0.02) = 0.009% HB2 ASP- 70 - HN THR 62 11.68 +/- 0.37 0.972% * 0.5524% (0.79 0.02 0.02) = 0.006% HE2 LYS+ 33 - HN THR 62 11.66 +/- 0.68 1.083% * 0.0834% (0.12 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN THR 62 16.34 +/- 0.77 0.134% * 0.6159% (0.88 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN THR 62 13.86 +/- 0.78 0.363% * 0.0834% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HN THR 62 20.69 +/- 0.52 0.031% * 0.5343% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN THR 62 23.69 +/- 0.69 0.014% * 0.4932% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.667, support = 4.35, residual support = 48.9: O HB THR 41 - HN THR 41 2.69 +/- 0.24 93.618% * 41.8486% (0.66 4.27 49.10) = 92.492% kept HA VAL 39 - HN THR 41 4.33 +/- 0.22 5.620% * 56.5694% (0.73 5.24 46.90) = 7.505% kept HA VAL 38 - HN THR 41 6.63 +/- 0.19 0.502% * 0.1527% (0.52 0.02 0.02) = 0.002% HB3 SER 45 - HN THR 41 8.37 +/- 0.63 0.125% * 0.2697% (0.91 0.02 6.05) = 0.001% HA LYS+ 33 - HN THR 41 8.33 +/- 0.30 0.131% * 0.1745% (0.59 0.02 0.02) = 0.001% QB SER 95 - HN THR 41 15.67 +/- 0.89 0.003% * 0.1959% (0.66 0.02 0.02) = 0.000% HA LEU 68 - HN THR 41 20.07 +/- 0.33 0.001% * 0.2697% (0.91 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 41 23.47 +/- 0.40 0.000% * 0.2644% (0.89 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 41 38.05 +/- 9.33 0.000% * 0.2551% (0.86 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1091 (0.96, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.311, support = 5.12, residual support = 49.1: QG2 THR 41 - HN THR 41 2.59 +/- 0.22 99.579% * 96.6941% (0.31 5.12 49.10) = 99.996% kept QG2 VAL 43 - HN THR 41 7.01 +/- 0.71 0.401% * 0.8467% (0.70 0.02 0.02) = 0.004% QG2 THR 10 - HN THR 41 10.95 +/- 0.48 0.020% * 1.0704% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN THR 41 20.65 +/- 0.64 0.000% * 0.7167% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 41 25.85 +/- 0.87 0.000% * 0.6720% (0.55 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 6.0, residual support = 46.9: HB VAL 39 - HN THR 41 3.12 +/- 0.69 98.952% * 97.5576% (0.82 6.00 46.90) = 99.999% kept QB LYS+ 32 - HN THR 41 8.31 +/- 0.33 0.551% * 0.1119% (0.28 0.02 0.02) = 0.001% HB VAL 82 - HN THR 41 9.67 +/- 0.84 0.305% * 0.1119% (0.28 0.02 0.02) = 0.000% QB GLU- 89 - HN THR 41 12.20 +/- 1.16 0.068% * 0.3028% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN THR 41 10.98 +/- 0.28 0.093% * 0.0559% (0.14 0.02 0.02) = 0.000% QB GLU- 60 - HN THR 41 15.78 +/- 0.52 0.012% * 0.3346% (0.84 0.02 0.02) = 0.000% QB GLU- 98 - HN THR 41 17.75 +/- 2.35 0.008% * 0.3553% (0.89 0.02 0.02) = 0.000% QB GLU- 101 - HN THR 41 20.83 +/- 3.59 0.003% * 0.2490% (0.63 0.02 0.02) = 0.000% HG3 PRO 17 - HN THR 41 17.88 +/- 0.57 0.006% * 0.1237% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN THR 41 21.83 +/- 0.54 0.002% * 0.2490% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN THR 41 25.42 +/- 0.43 0.001% * 0.3429% (0.86 0.02 0.02) = 0.000% HG3 GLU- 3 - HN THR 41 26.39 +/- 0.59 0.001% * 0.2052% (0.52 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.894, support = 4.87, residual support = 49.1: O HA THR 41 - HN THR 41 2.93 +/- 0.02 99.230% * 97.5717% (0.89 4.87 49.10) = 99.998% kept HB THR 11 - HN THR 41 6.92 +/- 0.39 0.607% * 0.2645% (0.59 0.02 0.02) = 0.002% HA SER 45 - HN THR 41 9.47 +/- 0.43 0.091% * 0.3546% (0.79 0.02 6.05) = 0.000% HA THR 14 - HN THR 41 10.92 +/- 0.76 0.042% * 0.0910% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 41 15.23 +/- 0.39 0.005% * 0.3666% (0.82 0.02 0.02) = 0.000% HA PHE 91 - HN THR 41 15.78 +/- 0.84 0.004% * 0.3415% (0.76 0.02 0.02) = 0.000% HB THR 10 - HN THR 41 13.25 +/- 0.46 0.012% * 0.0809% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 41 15.81 +/- 0.93 0.004% * 0.1990% (0.44 0.02 0.02) = 0.000% HA MET 96 - HN THR 41 18.76 +/- 2.45 0.002% * 0.1534% (0.34 0.02 0.02) = 0.000% HA PRO 23 - HN THR 41 21.62 +/- 0.33 0.001% * 0.4088% (0.91 0.02 0.02) = 0.000% HA TYR 100 - HN THR 41 22.01 +/- 4.02 0.001% * 0.1681% (0.37 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 8.33, residual support = 47.4: T HN GLY 40 - HN THR 41 2.60 +/- 0.17 99.999% * 99.6963% (0.88 8.33 47.41) = 100.000% kept HN VAL 97 - HN THR 41 19.16 +/- 1.84 0.001% * 0.0690% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN THR 41 63.41 +/-12.50 0.000% * 0.2347% (0.86 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.87, residual support = 47.4: O HA2 GLY 40 - HN THR 41 3.19 +/- 0.13 100.000% * 99.9127% (0.79 5.87 47.41) = 100.000% kept HA2 GLY 53 - HN THR 41 26.28 +/- 0.73 0.000% * 0.0873% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 6.76, residual support = 47.4: O HA1 GLY 40 - HN THR 41 3.47 +/- 0.09 98.958% * 99.1604% (0.84 6.76 47.41) = 99.997% kept HB2 SER 45 - HN THR 41 7.53 +/- 0.39 1.035% * 0.2430% (0.70 0.02 6.05) = 0.003% HD2 PRO 23 - HN THR 41 18.54 +/- 0.35 0.004% * 0.1425% (0.41 0.02 0.02) = 0.000% HB THR 106 - HN THR 41 33.39 +/- 8.62 0.001% * 0.3116% (0.89 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 23.41 +/- 0.30 0.001% * 0.1425% (0.41 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1098 (0.85, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 8.03, residual support = 46.9: QG2 VAL 39 - HN THR 41 2.93 +/- 0.31 97.264% * 97.8705% (0.88 8.03 46.90) = 99.994% kept QD2 LEU 37 - HN THR 41 6.12 +/- 0.37 1.796% * 0.2109% (0.76 0.02 0.15) = 0.004% QG2 ILE 9 - HN THR 41 7.91 +/- 0.31 0.283% * 0.2475% (0.89 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 41 7.88 +/- 0.38 0.296% * 0.2022% (0.73 0.02 3.99) = 0.001% QG1 VAL 84 - HN THR 41 8.66 +/- 0.49 0.176% * 0.2502% (0.90 0.02 3.99) = 0.000% QD1 ILE 9 - HN THR 41 10.31 +/- 0.54 0.058% * 0.2525% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 41 10.23 +/- 0.32 0.064% * 0.1929% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 41 10.95 +/- 0.48 0.045% * 0.1831% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 41 15.21 +/- 0.33 0.006% * 0.2264% (0.82 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 41 14.46 +/- 0.42 0.008% * 0.0779% (0.28 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 41 17.56 +/- 0.29 0.002% * 0.1328% (0.48 0.02 0.02) = 0.000% HG LEU 71 - HN THR 41 21.07 +/- 0.38 0.001% * 0.1531% (0.55 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 6.0, residual support = 46.9: T HN VAL 39 - HN THR 41 3.87 +/- 0.14 96.620% * 98.7737% (0.84 6.00 46.90) = 99.997% kept T HN ASP- 83 - HN THR 41 7.16 +/- 0.83 3.353% * 0.0889% (0.23 0.02 6.75) = 0.003% HN LEU 28 - HN THR 41 17.19 +/- 0.29 0.013% * 0.3093% (0.79 0.02 0.02) = 0.000% HN MET 102 - HN THR 41 24.25 +/- 4.50 0.004% * 0.2725% (0.70 0.02 0.02) = 0.000% HN GLN 56 - HN THR 41 23.41 +/- 0.48 0.002% * 0.2589% (0.66 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 41 22.80 +/- 3.81 0.004% * 0.0889% (0.23 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 26.33 +/- 4.66 0.002% * 0.0706% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 24.21 +/- 0.46 0.002% * 0.0483% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 47.00 +/-11.27 0.000% * 0.0889% (0.23 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.75, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.781, support = 0.0194, residual support = 0.143: HB2 LEU 37 - HN THR 41 6.96 +/- 0.43 52.320% * 16.5173% (0.89 0.02 0.15) = 80.097% kept HG LEU 37 - HN THR 41 7.36 +/- 0.49 38.006% * 3.3348% (0.18 0.02 0.15) = 11.747% kept HD2 LYS+ 34 - HN THR 41 11.19 +/- 0.54 3.170% * 16.7019% (0.90 0.02 0.02) = 4.908% kept HD2 LYS+ 33 - HN THR 41 10.61 +/- 1.09 5.280% * 4.2018% (0.23 0.02 0.02) = 2.056% QD1 LEU 71 - HN THR 41 15.69 +/- 0.31 0.414% * 12.8780% (0.70 0.02 0.02) = 0.494% QB ARG+ 78 - HN THR 41 16.32 +/- 0.34 0.325% * 14.0751% (0.76 0.02 0.02) = 0.425% HB3 LEU 71 - HN THR 41 19.85 +/- 0.38 0.101% * 16.5173% (0.89 0.02 0.02) = 0.155% HB2 LEU 61 - HN THR 41 16.26 +/- 0.51 0.346% * 2.2805% (0.12 0.02 0.02) = 0.073% QB LYS+ 109 - HN THR 41 35.45 +/- 8.70 0.036% * 13.4932% (0.73 0.02 0.02) = 0.045% Distance limit 4.50 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 4.11, residual support = 37.3: T HN THR 42 - HN THR 41 3.68 +/- 0.93 99.513% * 99.3684% (0.63 4.11 37.30) = 99.997% kept HN LYS+ 34 - HN THR 41 9.82 +/- 0.24 0.487% * 0.6316% (0.82 0.02 0.02) = 0.003% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1103 (2.18, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.533, support = 5.46, residual support = 25.6: HB2 GLU- 36 - HN THR 41 5.41 +/- 0.61 28.342% * 73.6860% (0.82 4.54 25.56) = 55.349% kept HG3 GLU- 36 - HN THR 41 4.55 +/- 0.74 71.194% * 23.6627% (0.18 6.61 25.56) = 44.648% kept QG GLU- 89 - HN THR 41 11.76 +/- 0.81 0.249% * 0.2765% (0.70 0.02 0.02) = 0.002% HB ILE 48 - HN THR 41 13.09 +/- 0.36 0.118% * 0.2485% (0.63 0.02 0.02) = 0.001% QG GLU- 98 - HN THR 41 18.21 +/- 2.36 0.024% * 0.3547% (0.89 0.02 0.02) = 0.000% QG GLU- 101 - HN THR 41 20.47 +/- 3.62 0.017% * 0.3423% (0.86 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 41 18.10 +/- 0.66 0.017% * 0.3139% (0.79 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 41 18.36 +/- 0.41 0.015% * 0.2765% (0.70 0.02 0.02) = 0.000% HG LEU 68 - HN THR 41 18.88 +/- 0.60 0.013% * 0.2765% (0.70 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 41 20.47 +/- 0.65 0.008% * 0.3139% (0.79 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 41 26.95 +/- 1.10 0.002% * 0.2485% (0.63 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.44, residual support = 51.1: O QB ASN 88 - HD21 ASN 88 2.51 +/- 0.53 99.989% * 98.8696% (0.81 3.44 51.11) = 100.000% kept HG2 GLU- 36 - HD21 ASN 88 13.12 +/- 0.66 0.010% * 0.4759% (0.67 0.02 0.02) = 0.000% HB2 ASP- 6 - HD21 ASN 88 23.73 +/- 0.46 0.000% * 0.5585% (0.79 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 23.02 +/- 0.52 0.000% * 0.0961% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1106 (0.85, 7.62, 112.95 ppm): 12 chemical-shift based assignments, quality = 0.699, support = 2.1, residual support = 3.63: QG2 VAL 84 - HD21 ASN 88 5.43 +/- 0.63 36.604% * 39.0306% (0.61 2.83 5.10) = 52.649% kept QG2 VAL 39 - HD21 ASN 88 5.03 +/- 0.42 51.996% * 18.4719% (0.79 1.03 0.95) = 35.395% kept QG1 VAL 84 - HD21 ASN 88 6.81 +/- 0.40 8.126% * 39.8011% (0.84 2.10 5.10) = 11.918% kept QG2 THR 10 - HD21 ASN 88 8.80 +/- 0.41 1.737% * 0.2944% (0.65 0.02 0.02) = 0.019% QG2 ILE 9 - HD21 ASN 88 10.27 +/- 0.43 0.675% * 0.3706% (0.81 0.02 0.02) = 0.009% QG2 ILE 79 - HD21 ASN 88 11.25 +/- 0.37 0.384% * 0.2597% (0.57 0.02 0.02) = 0.004% QD1 ILE 9 - HD21 ASN 88 12.63 +/- 0.30 0.191% * 0.3935% (0.87 0.02 0.02) = 0.003% QD2 LEU 37 - HD21 ASN 88 12.64 +/- 0.36 0.186% * 0.3706% (0.81 0.02 0.02) = 0.003% QD1 LEU 68 - HD21 ASN 88 17.88 +/- 0.33 0.023% * 0.3874% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HD21 ASN 88 16.86 +/- 0.45 0.034% * 0.2597% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 88 16.55 +/- 0.62 0.038% * 0.1650% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 88 22.55 +/- 0.46 0.006% * 0.1954% (0.43 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.03 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 51.1: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 100.000% * 99.0615% (0.77 3.00 51.11) = 100.000% kept HN GLY 59 - HD21 ASN 88 16.53 +/- 0.66 0.000% * 0.5528% (0.64 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 17.46 +/- 0.28 0.000% * 0.2350% (0.27 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 18.65 +/- 0.48 0.000% * 0.1507% (0.17 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 2.0, residual support = 10.6: QB ALA 13 - HD21 ASN 88 4.58 +/- 0.32 97.585% * 95.5567% (0.81 2.00 10.57) = 99.995% kept QG2 THR 10 - HD21 ASN 88 8.80 +/- 0.41 2.165% * 0.1441% (0.12 0.02 0.02) = 0.003% HG13 ILE 9 - HD21 ASN 88 14.34 +/- 0.86 0.118% * 0.7517% (0.64 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD21 ASN 88 15.56 +/- 1.03 0.073% * 0.6279% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD21 ASN 88 18.61 +/- 0.58 0.024% * 1.0244% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 88 20.85 +/- 0.68 0.012% * 0.8646% (0.74 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 88 19.40 +/- 0.31 0.018% * 0.3195% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 88 24.22 +/- 0.45 0.005% * 0.7111% (0.61 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.849, support = 2.62, residual support = 17.1: HN ASP- 83 - HD21 ASN 88 2.77 +/- 0.47 88.719% * 39.8594% (0.85 2.44 10.83) = 84.522% kept T HN ASN 88 - HD21 ASN 88 4.12 +/- 0.25 11.142% * 58.1186% (0.84 3.62 51.11) = 15.478% kept HN THR 11 - HD21 ASN 88 9.24 +/- 0.31 0.085% * 0.2330% (0.61 0.02 0.02) = 0.000% HN VAL 39 - HD21 ASN 88 10.27 +/- 0.50 0.051% * 0.1047% (0.27 0.02 0.95) = 0.000% T HN GLN 56 - HD21 ASN 88 19.89 +/- 0.71 0.001% * 0.1784% (0.46 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 88 27.76 +/- 4.14 0.000% * 0.3273% (0.85 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 88 19.90 +/- 0.45 0.001% * 0.1273% (0.33 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 88 36.15 +/- 7.36 0.000% * 0.3208% (0.84 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 52.68 +/-12.43 0.000% * 0.3273% (0.85 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 88 30.92 +/- 0.56 0.000% * 0.3361% (0.87 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 33.46 +/- 6.55 0.000% * 0.0671% (0.17 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 2.32, residual support = 10.8: HB3 ASP- 83 - HD21 ASN 88 2.51 +/- 0.43 99.918% * 99.2297% (0.77 2.32 10.83) = 100.000% kept HB3 ASP- 90 - HD21 ASN 88 9.42 +/- 1.09 0.081% * 0.1333% (0.12 0.02 1.88) = 0.000% HG3 MET 26 - HD21 ASN 88 21.61 +/- 0.57 0.000% * 0.6370% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (3.89, 7.62, 112.95 ppm): 10 chemical-shift based assignments, quality = 0.442, support = 0.0197, residual support = 0.162: HB THR 41 - HD21 ASN 88 6.79 +/- 0.64 59.467% * 5.0836% (0.27 0.02 0.02) = 42.900% kept HB3 SER 45 - HD21 ASN 88 8.30 +/- 0.71 20.963% * 12.5874% (0.67 0.02 0.02) = 37.445% kept HA VAL 39 - HD21 ASN 88 8.39 +/- 0.62 17.373% * 6.1816% (0.33 0.02 0.95) = 15.240% kept HA VAL 38 - HD21 ASN 88 13.02 +/- 0.60 1.206% * 15.5806% (0.84 0.02 0.02) = 2.667% kept HA LYS+ 33 - HD21 ASN 88 14.67 +/- 0.27 0.601% * 16.1445% (0.87 0.02 0.02) = 1.376% QB SER 95 - HD21 ASN 88 17.04 +/- 0.69 0.249% * 5.0836% (0.27 0.02 0.02) = 0.180% HA LEU 68 - HD21 ASN 88 22.04 +/- 0.43 0.054% * 12.5874% (0.67 0.02 0.02) = 0.096% HB3 SER 27 - HD21 ASN 88 21.80 +/- 0.72 0.058% * 6.7713% (0.36 0.02 0.02) = 0.056% HB3 SER 67 - HD21 ASN 88 26.41 +/- 0.50 0.018% * 10.6550% (0.57 0.02 0.02) = 0.027% HA1 GLY 108 - HD21 ASN 88 43.90 +/-10.17 0.011% * 9.3249% (0.50 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 17 structures by 0.71 A, eliminated. Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.44, residual support = 51.1: O QB ASN 88 - HD22 ASN 88 2.87 +/- 0.49 99.986% * 99.1900% (0.87 3.44 51.11) = 100.000% kept HG2 GLU- 36 - HD22 ASN 88 13.44 +/- 0.77 0.013% * 0.2243% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HD22 ASN 88 23.19 +/- 0.95 0.000% * 0.5857% (0.88 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.0, residual support = 51.1: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 99.999% * 98.2316% (0.81 3.00 51.11) = 100.000% kept HN PHE 16 - HD22 ASN 88 12.46 +/- 0.45 0.001% * 0.4134% (0.51 0.02 0.02) = 0.000% T HN TYR 77 - HD22 ASN 88 21.39 +/- 1.09 0.000% * 0.5847% (0.72 0.02 0.02) = 0.000% HE21 GLN 56 - HD22 ASN 88 21.19 +/- 1.70 0.000% * 0.3274% (0.40 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 25.02 +/- 0.96 0.000% * 0.4429% (0.55 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1123 (0.84, 6.92, 112.94 ppm): 13 chemical-shift based assignments, quality = 0.874, support = 2.54, residual support = 4.07: QG2 VAL 84 - HD22 ASN 88 5.30 +/- 0.66 43.114% * 42.6981% (0.87 3.05 5.10) = 64.370% kept QG2 VAL 39 - HD22 ASN 88 5.25 +/- 0.44 43.944% * 16.2073% (0.89 1.13 0.95) = 24.904% kept QG1 VAL 84 - HD22 ASN 88 6.90 +/- 0.49 7.785% * 39.2582% (0.87 2.80 5.10) = 10.687% kept QG2 THR 10 - HD22 ASN 88 8.22 +/- 0.73 3.035% * 0.2057% (0.64 0.02 0.02) = 0.022% QG2 ILE 9 - HD22 ASN 88 10.04 +/- 0.77 0.842% * 0.2846% (0.88 0.02 0.02) = 0.008% QG2 ILE 79 - HD22 ASN 88 10.77 +/- 0.71 0.541% * 0.2747% (0.85 0.02 0.02) = 0.005% QD1 ILE 9 - HD22 ASN 88 12.28 +/- 0.69 0.242% * 0.2680% (0.83 0.02 0.02) = 0.002% QD2 LEU 37 - HD22 ASN 88 12.75 +/- 0.37 0.193% * 0.1761% (0.55 0.02 0.02) = 0.001% QD2 LEU 61 - HD22 ASN 88 13.32 +/- 1.47 0.172% * 0.0509% (0.16 0.02 0.02) = 0.000% QD1 LEU 68 - HD22 ASN 88 17.45 +/- 0.81 0.029% * 0.1995% (0.62 0.02 0.02) = 0.000% QD1 LEU 50 - HD22 ASN 88 16.18 +/- 1.02 0.047% * 0.0896% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HD22 ASN 88 16.09 +/- 0.87 0.048% * 0.0448% (0.14 0.02 0.02) = 0.000% HG LEU 71 - HD22 ASN 88 21.97 +/- 1.00 0.007% * 0.2425% (0.75 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 2.7, residual support = 21.4: T HN ASP- 83 - HD22 ASN 88 2.82 +/- 0.57 86.549% * 29.4784% (0.55 2.37 10.83) = 73.709% kept T HN ASN 88 - HD22 ASN 88 4.58 +/- 0.79 13.285% * 68.4929% (0.83 3.62 51.11) = 26.289% kept HN THR 11 - HD22 ASN 88 8.89 +/- 0.64 0.164% * 0.4059% (0.89 0.02 0.02) = 0.002% HN GLN 56 - HD22 ASN 88 18.98 +/- 1.45 0.002% * 0.0717% (0.16 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 88 27.94 +/- 4.00 0.000% * 0.2484% (0.55 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 88 36.41 +/- 6.96 0.000% * 0.3781% (0.83 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 88 30.44 +/- 0.83 0.000% * 0.3421% (0.75 0.02 0.02) = 0.000% T HN ASP- 104 - HD22 ASN 88 33.70 +/- 6.21 0.000% * 0.2319% (0.51 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 28.53 +/- 0.91 0.000% * 0.1021% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 52.95 +/-11.94 0.000% * 0.2484% (0.55 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.25, residual support = 10.8: HB3 ASP- 83 - HD22 ASN 88 3.16 +/- 0.60 99.998% * 99.0278% (0.65 2.25 10.83) = 100.000% kept HG3 MET 26 - HD22 ASN 88 21.31 +/- 0.81 0.002% * 0.9722% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 2.55, residual support = 12.7: HD22 ASN 12 - HD22 ASN 88 3.56 +/- 0.71 97.608% * 95.5873% (0.44 2.55 12.69) = 99.976% kept HN THR 14 - HD22 ASN 88 7.61 +/- 0.35 1.694% * 0.7507% (0.44 0.02 0.02) = 0.014% HN THR 41 - HD22 ASN 88 9.38 +/- 0.85 0.541% * 1.5117% (0.88 0.02 0.02) = 0.009% HN VAL 38 - HD22 ASN 88 12.97 +/- 0.52 0.063% * 1.4589% (0.85 0.02 0.02) = 0.001% QE PHE 16 - HD22 ASN 88 12.09 +/- 0.99 0.094% * 0.6914% (0.40 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.52, residual support = 85.0: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 99.999% * 98.8824% (0.87 2.52 85.03) = 100.000% kept QD TYR 100 - HD21 ASN 29 13.46 +/- 2.43 0.001% * 0.7582% (0.84 0.02 0.02) = 0.000% QD TYR 107 - HD21 ASN 29 28.70 +/- 4.11 0.000% * 0.3594% (0.40 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 3.78, residual support = 85.0: O QB ASN 29 - HD21 ASN 29 2.32 +/- 0.47 99.850% * 97.2350% (0.88 3.78 85.03) = 100.000% kept HE3 LYS+ 32 - HD21 ASN 29 8.22 +/- 0.55 0.069% * 0.1430% (0.25 0.02 9.25) = 0.000% QE LYS+ 99 - HD21 ASN 29 12.55 +/- 2.49 0.018% * 0.5132% (0.88 0.02 0.02) = 0.000% HB3 ASP- 93 - HD21 ASN 29 9.69 +/- 1.21 0.024% * 0.2912% (0.50 0.02 0.02) = 0.000% HB3 ASP- 70 - HD21 ASN 29 10.61 +/- 0.56 0.028% * 0.1754% (0.30 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 16.30 +/- 3.34 0.005% * 0.1587% (0.27 0.02 0.02) = 0.000% HB3 TYR 5 - HD21 ASN 29 14.75 +/- 0.56 0.004% * 0.2114% (0.36 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 19.52 +/- 0.81 0.001% * 0.4296% (0.74 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 18.31 +/- 0.48 0.001% * 0.3327% (0.57 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 20.76 +/- 0.52 0.000% * 0.5098% (0.87 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 3.71, residual support = 47.3: HA ALA 65 - HD21 ASN 29 3.37 +/- 0.42 73.465% * 50.6665% (0.84 3.75 36.64) = 77.992% kept HA ASN 29 - HD21 ASN 29 4.34 +/- 0.45 21.739% * 48.2918% (0.84 3.58 85.03) = 21.997% kept HA SER 95 - HD21 ASN 29 6.06 +/- 0.97 3.824% * 0.0712% (0.22 0.02 1.84) = 0.006% HA LYS+ 66 - HD21 ASN 29 7.10 +/- 0.60 0.826% * 0.2559% (0.79 0.02 0.02) = 0.004% HB2 SER 67 - HD21 ASN 29 9.87 +/- 0.93 0.123% * 0.2072% (0.64 0.02 0.02) = 0.001% HA LYS+ 69 - HD21 ASN 29 14.18 +/- 0.52 0.013% * 0.2384% (0.74 0.02 0.02) = 0.000% HA VAL 4 - HD21 ASN 29 15.97 +/- 0.79 0.007% * 0.0881% (0.27 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 29 18.35 +/- 0.69 0.003% * 0.1173% (0.36 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 29 24.01 +/- 0.41 0.001% * 0.0635% (0.20 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.655, support = 8.29, residual support = 91.9: HA1 GLY 64 - HD21 ASN 29 3.42 +/- 0.68 59.009% * 85.7763% (0.67 8.95 101.34) = 90.523% kept QB SER 95 - HD21 ASN 29 3.81 +/- 0.91 40.261% * 13.1606% (0.46 1.99 1.84) = 9.476% kept HA LEU 31 - HD21 ASN 29 9.22 +/- 0.41 0.339% * 0.0387% (0.14 0.02 9.10) = 0.000% HB3 SER 67 - HD21 ASN 29 10.60 +/- 0.77 0.179% * 0.0559% (0.20 0.02 0.02) = 0.000% HA LEU 68 - HD21 ASN 29 9.95 +/- 0.42 0.191% * 0.0387% (0.14 0.02 0.02) = 0.000% QB SER 103 - HD21 ASN 29 19.19 +/- 2.68 0.004% * 0.2316% (0.81 0.02 0.02) = 0.000% HB THR 41 - HD21 ASN 29 18.30 +/- 0.56 0.003% * 0.1320% (0.46 0.02 0.02) = 0.000% HA VAL 39 - HD21 ASN 29 18.67 +/- 0.46 0.003% * 0.1125% (0.40 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 15.20 +/- 0.95 0.009% * 0.0387% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - HD21 ASN 29 26.85 +/- 0.59 0.000% * 0.2421% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HD21 ASN 29 34.80 +/- 5.25 0.000% * 0.0698% (0.25 0.02 0.02) = 0.000% QB SER 113 - HD21 ASN 29 43.02 +/- 7.21 0.000% * 0.1031% (0.36 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.746, support = 3.74, residual support = 39.1: QB ALA 65 - HD21 ASN 29 4.21 +/- 0.29 82.584% * 84.2157% (0.77 3.75 36.64) = 96.854% kept HG LEU 28 - HD21 ASN 29 6.02 +/- 1.12 16.254% * 13.8801% (0.14 3.48 114.45) = 3.142% kept HG3 LYS+ 66 - HD21 ASN 29 8.82 +/- 0.54 1.098% * 0.2518% (0.43 0.02 0.02) = 0.004% HB3 LYS+ 58 - HD21 ASN 29 17.97 +/- 0.44 0.014% * 0.4691% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 29 18.68 +/- 0.47 0.012% * 0.4894% (0.84 0.02 0.02) = 0.000% QB ALA 13 - HD21 ASN 29 18.03 +/- 0.71 0.014% * 0.1290% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - HD21 ASN 29 17.49 +/- 0.48 0.017% * 0.0956% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 29 19.94 +/- 0.57 0.008% * 0.1765% (0.30 0.02 0.02) = 0.000% QG LYS+ 119 - HD21 ASN 29 59.38 +/- 8.86 0.000% * 0.2929% (0.50 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.81, residual support = 85.0: T HN ASN 29 - HD21 ASN 29 3.01 +/- 0.34 100.000% *100.0000% (0.84 6.81 85.03) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 9.62, residual support = 101.3: HA2 GLY 64 - HD21 ASN 29 3.55 +/- 0.75 100.000% *100.0000% (0.88 9.62 101.34) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.52, residual support = 85.0: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 2.52 85.03) = 100.000% kept Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.25, residual support = 85.0: O QB ASN 29 - HD22 ASN 29 3.02 +/- 0.46 98.997% * 96.8346% (0.87 3.25 85.03) = 99.997% kept HB3 ASP- 93 - HD22 ASN 29 9.59 +/- 1.97 0.349% * 0.3139% (0.46 0.02 0.02) = 0.001% HE3 LYS+ 32 - HD22 ASN 29 8.35 +/- 1.06 0.392% * 0.1842% (0.27 0.02 9.25) = 0.001% QE LYS+ 99 - HD22 ASN 29 12.56 +/- 2.80 0.101% * 0.5914% (0.87 0.02 0.02) = 0.001% QB MET 102 - HD22 ASN 29 16.24 +/- 3.67 0.078% * 0.2035% (0.30 0.02 0.02) = 0.000% HB3 ASP- 70 - HD22 ASN 29 10.78 +/- 1.02 0.069% * 0.2239% (0.33 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 15.00 +/- 1.12 0.009% * 0.2239% (0.33 0.02 0.02) = 0.000% HB3 HIS 80 - HD22 ASN 29 18.47 +/- 0.60 0.002% * 0.3619% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 19.76 +/- 1.13 0.002% * 0.4778% (0.70 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 21.02 +/- 0.92 0.001% * 0.5848% (0.86 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.721, support = 3.57, residual support = 44.9: HA ALA 65 - HD22 ASN 29 3.62 +/- 0.86 67.631% * 49.4674% (0.70 3.87 36.64) = 79.309% kept HA ASN 29 - HD22 ASN 29 4.69 +/- 0.46 18.448% * 42.6833% (0.88 2.67 85.03) = 18.666% kept HA SER 95 - HD22 ASN 29 6.02 +/- 1.32 12.718% * 6.6865% (0.36 1.02 1.84) = 2.016% HA LYS+ 66 - HD22 ASN 29 7.26 +/- 1.20 1.028% * 0.3167% (0.87 0.02 0.02) = 0.008% HB2 SER 67 - HD22 ASN 29 10.06 +/- 1.65 0.150% * 0.1681% (0.46 0.02 0.02) = 0.001% HA LYS+ 69 - HD22 ASN 29 14.40 +/- 1.09 0.015% * 0.3083% (0.85 0.02 0.02) = 0.000% HA ASP- 75 - HD22 ASN 29 18.59 +/- 0.98 0.003% * 0.1938% (0.53 0.02 0.02) = 0.000% HA VAL 4 - HD22 ASN 29 16.22 +/- 1.44 0.007% * 0.0560% (0.15 0.02 0.02) = 0.000% HA ASP- 55 - HD22 ASN 29 24.19 +/- 0.42 0.001% * 0.1199% (0.33 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 8.13, residual support = 91.3: HA1 GLY 64 - HD22 ASN 29 3.77 +/- 0.54 54.545% * 87.2426% (0.76 8.76 101.34) = 89.939% kept QB SER 95 - HD22 ASN 29 3.84 +/- 1.16 44.815% * 11.8778% (0.36 2.52 1.84) = 10.061% kept HA LEU 31 - HD22 ASN 29 9.51 +/- 0.81 0.357% * 0.0511% (0.20 0.02 9.10) = 0.000% HB3 SER 67 - HD22 ASN 29 10.81 +/- 1.43 0.258% * 0.0354% (0.14 0.02 0.02) = 0.000% QB SER 103 - HD22 ASN 29 19.04 +/- 3.15 0.016% * 0.2250% (0.86 0.02 0.02) = 0.000% HB THR 41 - HD22 ASN 29 18.36 +/- 0.93 0.004% * 0.0944% (0.36 0.02 0.02) = 0.000% HA VAL 39 - HD22 ASN 29 18.80 +/- 0.65 0.004% * 0.0783% (0.30 0.02 0.02) = 0.000% HD2 PRO 17 - HD22 ASN 29 27.04 +/- 0.62 0.000% * 0.2291% (0.87 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 42.91 +/- 7.43 0.000% * 0.1208% (0.46 0.02 0.02) = 0.000% HA1 GLY 108 - HD22 ASN 29 34.63 +/- 5.55 0.000% * 0.0454% (0.17 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.617, support = 3.85, residual support = 40.2: QB ALA 65 - HD22 ASN 29 4.31 +/- 0.38 85.187% * 75.0343% (0.64 3.87 36.64) = 95.385% kept HG LEU 28 - HD22 ASN 29 6.32 +/- 0.97 13.385% * 23.0823% (0.22 3.46 114.45) = 4.611% kept HG3 LYS+ 66 - HD22 ASN 29 9.04 +/- 0.98 1.353% * 0.1823% (0.30 0.02 0.02) = 0.004% HB3 LYS+ 58 - HD22 ASN 29 18.14 +/- 0.49 0.016% * 0.4761% (0.78 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 29 18.90 +/- 0.75 0.013% * 0.5332% (0.87 0.02 0.02) = 0.000% QG2 THR 10 - HD22 ASN 29 17.63 +/- 0.54 0.020% * 0.1023% (0.17 0.02 0.02) = 0.000% QB ALA 13 - HD22 ASN 29 18.11 +/- 0.78 0.017% * 0.0825% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 29 20.10 +/- 0.60 0.009% * 0.1190% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HD22 ASN 29 59.28 +/- 9.03 0.000% * 0.3881% (0.64 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 6.09, residual support = 85.0: T HN ASN 29 - HD22 ASN 29 3.51 +/- 0.53 100.000% *100.0000% (0.64 6.09 85.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 9.45, residual support = 101.3: HA2 GLY 64 - HD22 ASN 29 4.08 +/- 0.68 100.000% *100.0000% (0.87 9.45 101.34) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 4.48, residual support = 71.5: HN GLY 64 - HD22 ASN 29 5.64 +/- 0.61 33.422% * 62.0746% (0.87 5.65 101.34) = 68.737% kept HN LEU 31 - HD22 ASN 29 6.81 +/- 0.84 20.539% * 27.9560% (0.86 2.57 9.10) = 19.024% kept T HN MET 96 - HD22 ASN 29 5.90 +/- 1.95 40.962% * 8.9945% (0.81 0.88 0.77) = 12.207% kept T HN LYS+ 99 - HD22 ASN 29 10.18 +/- 2.75 5.030% * 0.1922% (0.76 0.02 0.02) = 0.032% HN GLY 86 - HD22 ASN 29 19.31 +/- 1.45 0.022% * 0.2196% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD22 ASN 29 20.23 +/- 1.77 0.016% * 0.2211% (0.87 0.02 0.02) = 0.000% HN GLY 108 - HD22 ASN 29 33.54 +/- 5.23 0.004% * 0.1922% (0.76 0.02 0.02) = 0.000% T HN TYR 107 - HD22 ASN 29 31.02 +/- 4.69 0.004% * 0.0616% (0.24 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 46.05 +/- 8.08 0.001% * 0.0388% (0.15 0.02 0.02) = 0.000% HN ARG+ 115 - HD22 ASN 29 52.61 +/- 9.05 0.000% * 0.0493% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 6.43, residual support = 21.8: HB3 ASP- 6 - HN GLY 76 3.12 +/- 0.24 99.986% * 92.7867% (0.15 6.43 21.78) = 100.000% kept HB3 ASP- 70 - HN GLY 76 15.69 +/- 0.38 0.007% * 1.5913% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 76 18.52 +/- 0.54 0.003% * 1.6343% (0.87 0.02 0.02) = 0.000% QB ASN 29 - HN GLY 76 17.45 +/- 0.45 0.004% * 0.3671% (0.19 0.02 0.02) = 0.000% QB MET 102 - HN GLY 76 30.61 +/- 4.39 0.000% * 1.6163% (0.86 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLY 76 27.60 +/- 3.70 0.000% * 0.3263% (0.17 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 76 35.88 +/- 5.73 0.000% * 1.0001% (0.53 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 76 49.22 +/-10.49 0.000% * 0.6779% (0.36 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 3.61, residual support = 18.5: O HA2 GLY 76 - HN GLY 76 2.94 +/- 0.00 99.963% * 98.1152% (0.87 3.61 18.45) = 100.000% kept HD3 PRO 23 - HN GLY 76 11.41 +/- 0.32 0.029% * 0.5424% (0.87 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 76 17.20 +/- 0.44 0.003% * 0.4155% (0.67 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 18.21 +/- 0.37 0.002% * 0.1210% (0.19 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 19.52 +/- 0.38 0.001% * 0.1356% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 18.86 +/- 0.29 0.001% * 0.0952% (0.15 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 24.74 +/- 0.62 0.000% * 0.4541% (0.73 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 25.54 +/- 0.89 0.000% * 0.1210% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.5, residual support = 18.5: O HA1 GLY 76 - HN GLY 76 2.34 +/- 0.01 99.984% * 97.3258% (0.87 3.50 18.45) = 100.000% kept HA THR 2 - HN GLY 76 14.03 +/- 0.44 0.002% * 0.5571% (0.87 0.02 0.02) = 0.000% HA GLU- 3 - HN GLY 76 10.58 +/- 0.27 0.012% * 0.0754% (0.12 0.02 0.02) = 0.000% HB THR 2 - HN GLY 76 15.55 +/- 1.17 0.001% * 0.3604% (0.57 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 25.54 +/- 0.88 0.000% * 0.3604% (0.57 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 27.16 +/- 0.34 0.000% * 0.4832% (0.76 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 21.26 +/- 0.32 0.000% * 0.0976% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 76 29.39 +/- 2.54 0.000% * 0.3604% (0.57 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 25.89 +/- 0.90 0.000% * 0.1719% (0.27 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 24.47 +/- 0.99 0.000% * 0.0976% (0.15 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 65.66 +/-13.05 0.000% * 0.1102% (0.17 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 4.62, residual support = 13.2: O HA ASP- 75 - HN GLY 76 2.32 +/- 0.03 99.974% * 97.9437% (0.87 4.62 13.21) = 100.000% kept HA LYS+ 69 - HN GLY 76 10.20 +/- 0.30 0.014% * 0.3573% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HN GLY 76 10.84 +/- 0.29 0.010% * 0.3710% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLY 76 18.15 +/- 0.40 0.000% * 0.3269% (0.67 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 76 18.14 +/- 0.43 0.000% * 0.2938% (0.60 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 18.73 +/- 0.23 0.000% * 0.1918% (0.39 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 22.42 +/- 0.74 0.000% * 0.3836% (0.78 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 20.12 +/- 0.42 0.000% * 0.1320% (0.27 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1168 (0.80, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 7.89, residual support = 29.0: QD2 LEU 7 - HN GLY 76 2.67 +/- 0.30 99.932% * 99.3314% (0.73 7.89 28.96) = 100.000% kept QD2 LEU 61 - HN GLY 76 10.52 +/- 0.33 0.033% * 0.2190% (0.63 0.02 0.02) = 0.000% QD2 LEU 28 - HN GLY 76 11.43 +/- 1.07 0.020% * 0.2705% (0.78 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 76 11.95 +/- 0.21 0.015% * 0.1790% (0.52 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 6.19, residual support = 35.3: T HN TYR 77 - HN GLY 76 2.61 +/- 0.04 96.155% * 61.4939% (0.87 6.34 36.20) = 97.578% kept T HN ASP- 75 - HN GLY 76 4.48 +/- 0.14 3.842% * 38.1990% (0.83 4.17 13.21) = 2.422% HE21 GLN 56 - HN GLY 76 15.86 +/- 0.92 0.002% * 0.1619% (0.73 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 18.57 +/- 0.73 0.001% * 0.0432% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 23.24 +/- 0.39 0.000% * 0.1020% (0.46 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 5.12, residual support = 29.0: HA LEU 7 - HN GLY 76 3.75 +/- 0.28 99.758% * 99.6071% (0.83 5.12 28.96) = 99.999% kept HA PHE 51 - HN GLY 76 10.49 +/- 0.17 0.228% * 0.3294% (0.70 0.02 0.02) = 0.001% HA THR 11 - HN GLY 76 16.63 +/- 0.20 0.014% * 0.0635% (0.13 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 3.54, residual support = 35.3: QB TYR 77 - HN GLY 76 4.05 +/- 0.05 91.726% * 68.2101% (0.87 3.55 36.20) = 97.196% kept HA ARG+ 74 - HN GLY 76 6.45 +/- 0.21 5.763% * 31.1566% (0.46 3.08 3.11) = 2.789% kept HD2 ARG+ 74 - HN GLY 76 7.82 +/- 0.93 2.434% * 0.3842% (0.87 0.02 3.11) = 0.015% HB2 HIS 80 - HN GLY 76 13.23 +/- 0.20 0.076% * 0.2491% (0.57 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.57, residual support = 21.8: HB2 ASP- 6 - HN GLY 76 4.57 +/- 0.16 99.980% * 99.3888% (0.87 4.57 21.78) = 100.000% kept QB ASN 88 - HN GLY 76 21.48 +/- 1.29 0.010% * 0.4306% (0.86 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLY 76 21.24 +/- 0.42 0.010% * 0.1806% (0.36 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.611, support = 0.0194, residual support = 0.0194: HA THR 62 - HN GLY 76 18.61 +/- 0.56 40.851% * 16.8170% (0.57 0.02 0.02) = 43.763% kept HA ASP- 44 - HN GLY 76 22.79 +/- 0.59 12.110% * 25.0880% (0.84 0.02 0.02) = 19.354% kept HA ALA 13 - HN GLY 76 22.71 +/- 0.20 12.325% * 23.9974% (0.81 0.02 0.02) = 18.841% kept HA THR 14 - HN GLY 76 21.14 +/- 0.36 19.032% * 8.0236% (0.27 0.02 0.02) = 9.728% kept HA ASP- 90 - HN GLY 76 25.45 +/- 1.21 6.423% * 12.6537% (0.43 0.02 0.02) = 5.178% kept HA MET 96 - HN GLY 76 24.85 +/- 1.31 7.617% * 4.5527% (0.15 0.02 0.02) = 2.209% HA MET 102 - HN GLY 76 34.44 +/- 4.61 1.642% * 8.8675% (0.30 0.02 0.02) = 0.928% Distance limit 5.39 A violated in 20 structures by 10.89 A, eliminated. Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.851, support = 4.66, residual support = 29.0: HG LEU 7 - HN GLY 76 5.00 +/- 0.67 70.865% * 44.4032% (0.84 4.42 28.96) = 70.488% kept HB2 LEU 7 - HN GLY 76 6.05 +/- 0.32 24.227% * 54.3706% (0.87 5.23 28.96) = 29.507% kept HB VAL 73 - HN GLY 76 8.19 +/- 0.36 3.948% * 0.0365% (0.15 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN GLY 76 11.05 +/- 0.11 0.693% * 0.0304% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLY 76 14.20 +/- 0.53 0.152% * 0.0782% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLY 76 16.59 +/- 0.46 0.061% * 0.0643% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN GLY 76 19.24 +/- 0.83 0.027% * 0.1180% (0.49 0.02 0.02) = 0.000% QD LYS+ 99 - HN GLY 76 26.77 +/- 3.37 0.008% * 0.1740% (0.73 0.02 0.02) = 0.000% QD LYS+ 92 - HN GLY 76 23.50 +/- 1.77 0.008% * 0.1513% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 76 21.71 +/- 0.52 0.012% * 0.0412% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN GLY 76 63.31 +/-12.40 0.000% * 0.1923% (0.81 0.02 0.02) = 0.000% QD LYS+ 119 - HN GLY 76 67.12 +/-12.41 0.000% * 0.1807% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HN GLY 76 70.44 +/-13.12 0.000% * 0.1592% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.78, residual support = 36.2: QD TYR 77 - HN GLY 76 5.05 +/- 0.16 91.311% * 98.3959% (0.57 3.79 36.20) = 99.939% kept QD TYR 22 - HN GLY 76 7.56 +/- 0.36 8.498% * 0.6435% (0.70 0.02 0.02) = 0.061% HN GLY 59 - HN GLY 76 14.32 +/- 0.14 0.179% * 0.2004% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLY 76 22.56 +/- 1.01 0.012% * 0.7602% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 5.47, residual support = 11.3: QD TYR 5 - HN GLY 76 5.43 +/- 0.19 97.916% * 99.6359% (0.84 5.47 11.33) = 99.992% kept QD PHE 51 - HN GLY 76 10.38 +/- 0.31 2.084% * 0.3641% (0.84 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) kept Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.69, residual support = 45.8: T HN THR 85 - HN GLY 86 2.41 +/- 0.20 90.381% * 73.2061% (0.81 5.76 47.13) = 96.426% kept T HN VAL 84 - HN GLY 86 3.90 +/- 0.53 9.361% * 26.1992% (0.44 3.84 8.52) = 3.574% kept HN VAL 82 - HN GLY 86 8.68 +/- 0.47 0.051% * 0.1602% (0.51 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 64 6.84 +/- 0.44 0.198% * 0.0292% (0.09 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 12.74 +/- 0.35 0.004% * 0.0617% (0.20 0.02 0.02) = 0.000% T HN THR 85 - HN GLY 64 16.33 +/- 0.69 0.001% * 0.0979% (0.31 0.02 0.02) = 0.000% T HN VAL 84 - HN GLY 64 14.70 +/- 0.56 0.002% * 0.0526% (0.17 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 16.13 +/- 0.56 0.001% * 0.0759% (0.24 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 20.59 +/- 2.08 0.000% * 0.0326% (0.10 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 34.24 +/- 2.48 0.000% * 0.0846% (0.27 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 4.86, residual support = 19.8: HB3 ASP- 63 - HN GLY 64 3.23 +/- 0.63 97.375% * 96.6010% (0.37 4.86 19.78) = 99.994% kept QB MET 96 - HN GLY 64 7.69 +/- 1.01 2.414% * 0.1952% (0.18 0.02 0.02) = 0.005% HB3 ASP- 30 - HN GLY 64 9.88 +/- 0.33 0.172% * 0.4011% (0.38 0.02 0.02) = 0.001% QB MET 96 - HN GLY 86 16.69 +/- 2.88 0.017% * 0.5068% (0.47 0.02 0.02) = 0.000% HB3 ASP- 63 - HN GLY 86 20.08 +/- 0.69 0.003% * 1.0321% (0.97 0.02 0.02) = 0.000% HB3 ASP- 30 - HN GLY 86 20.35 +/- 0.53 0.003% * 1.0413% (0.98 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 86 15.15 +/- 0.65 0.016% * 0.1607% (0.15 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 64 23.57 +/- 0.50 0.001% * 0.0619% (0.06 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.65, residual support = 19.2: O HA2 GLY 64 - HN GLY 64 2.51 +/- 0.21 99.999% * 98.5984% (0.37 3.65 19.22) = 100.000% kept HA2 GLY 64 - HN GLY 86 17.98 +/- 0.91 0.001% * 1.4016% (0.96 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.92, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.375, support = 4.86, residual support = 19.8: HB2 ASP- 63 - HN GLY 64 2.72 +/- 0.86 99.000% * 91.3139% (0.37 4.86 19.78) = 99.997% kept HB2 ASP- 30 - HN GLY 64 8.40 +/- 0.39 0.293% * 0.3757% (0.37 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN GLY 64 9.47 +/- 0.68 0.331% * 0.2284% (0.23 0.02 0.02) = 0.001% HB2 ASP- 70 - HN GLY 64 9.00 +/- 0.78 0.170% * 0.3757% (0.37 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN GLY 64 10.31 +/- 0.57 0.157% * 0.1047% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 86 15.14 +/- 0.64 0.011% * 0.5930% (0.59 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 86 15.71 +/- 1.38 0.015% * 0.2719% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 86 19.27 +/- 0.80 0.003% * 0.9436% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 64 15.98 +/- 1.20 0.007% * 0.3476% (0.35 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLY 86 20.30 +/- 0.54 0.002% * 0.9756% (0.97 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLY 86 20.62 +/- 0.81 0.002% * 0.9756% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 64 15.87 +/- 1.12 0.006% * 0.1047% (0.10 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLY 86 26.88 +/- 0.69 0.000% * 0.9756% (0.97 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 86 27.59 +/- 1.26 0.000% * 0.6325% (0.63 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 86 29.22 +/- 0.67 0.000% * 0.9026% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 64 23.33 +/- 0.53 0.001% * 0.2436% (0.24 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 64 26.02 +/- 0.56 0.000% * 0.3634% (0.36 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 86 25.24 +/- 0.69 0.001% * 0.2719% (0.27 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 5.26, residual support = 47.1: QG2 THR 85 - HN GLY 86 2.70 +/- 0.38 84.396% * 99.0435% (0.90 5.26 47.13) = 99.981% kept HB3 LEU 61 - HN GLY 64 3.87 +/- 0.65 15.453% * 0.1017% (0.24 0.02 0.02) = 0.019% HG LEU 31 - HN GLY 64 8.18 +/- 0.46 0.129% * 0.0311% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 86 12.18 +/- 0.39 0.012% * 0.2410% (0.58 0.02 0.02) = 0.000% QG2 THR 85 - HN GLY 64 15.43 +/- 0.63 0.003% * 0.1451% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 15.10 +/- 0.39 0.003% * 0.0928% (0.22 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 18.11 +/- 0.58 0.001% * 0.2640% (0.63 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 86 17.66 +/- 1.18 0.001% * 0.0808% (0.19 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1187 (0.84, 8.18, 110.89 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.29, residual support = 8.51: QG1 VAL 84 - HN GLY 86 4.48 +/- 0.33 43.766% * 46.3119% (0.90 4.24 8.52) = 64.446% kept QG2 VAL 84 - HN GLY 86 5.01 +/- 0.24 21.763% * 51.2339% (0.97 4.37 8.52) = 35.453% kept QG2 VAL 39 - HN GLY 86 6.26 +/- 0.39 6.329% * 0.2281% (0.94 0.02 0.02) = 0.046% HG LEU 71 - HN GLY 64 5.53 +/- 0.81 15.648% * 0.0817% (0.34 0.02 0.02) = 0.041% QD2 LEU 61 - HN GLY 64 5.92 +/- 0.55 8.988% * 0.0203% (0.08 0.02 0.02) = 0.006% QG2 ILE 79 - HN GLY 64 8.87 +/- 0.51 0.724% * 0.0892% (0.37 0.02 0.02) = 0.002% QD1 LEU 68 - HN GLY 64 8.52 +/- 0.64 0.979% * 0.0552% (0.23 0.02 0.02) = 0.002% QG2 VAL 84 - HN GLY 64 10.50 +/- 0.56 0.273% * 0.0902% (0.37 0.02 0.02) = 0.001% QG2 ILE 9 - HN GLY 86 12.45 +/- 0.46 0.095% * 0.2236% (0.92 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 86 12.18 +/- 0.39 0.109% * 0.1661% (0.69 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 86 12.95 +/- 0.22 0.074% * 0.2317% (0.96 0.02 0.02) = 0.001% QG1 VAL 84 - HN GLY 64 11.33 +/- 0.55 0.178% * 0.0840% (0.35 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 64 9.22 +/- 0.55 0.582% * 0.0227% (0.09 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 86 12.89 +/- 0.57 0.080% * 0.1244% (0.51 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 64 11.95 +/- 0.54 0.123% * 0.0790% (0.33 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 86 14.62 +/- 0.48 0.037% * 0.2051% (0.85 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 64 13.56 +/- 0.62 0.056% * 0.0861% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 64 14.04 +/- 0.40 0.048% * 0.0879% (0.36 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 64 13.34 +/- 0.88 0.067% * 0.0479% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 15.10 +/- 0.39 0.030% * 0.0640% (0.26 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 86 14.97 +/- 0.83 0.032% * 0.0526% (0.22 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 86 18.88 +/- 0.40 0.008% * 0.1434% (0.59 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 86 22.93 +/- 0.58 0.002% * 0.2120% (0.87 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 86 18.56 +/- 0.48 0.009% * 0.0589% (0.24 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.39, 8.18, 110.89 ppm): 14 chemical-shift based assignments, quality = 0.25, support = 3.34, residual support = 159.2: HG LEU 28 - HN GLY 64 3.01 +/- 0.68 87.019% * 66.0492% (0.26 3.34 166.72) = 94.453% kept QB ALA 65 - HN GLY 64 4.53 +/- 0.11 12.896% * 26.1743% (0.10 3.27 31.38) = 5.547% kept QG2 THR 10 - HN GLY 86 12.18 +/- 0.39 0.031% * 0.3166% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 64 13.21 +/- 0.54 0.016% * 0.4815% (0.31 0.02 0.02) = 0.000% HG LEU 28 - HN GLY 86 17.33 +/- 1.28 0.004% * 1.0258% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 64 15.29 +/- 0.75 0.007% * 0.4396% (0.29 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 64 13.54 +/- 0.70 0.014% * 0.1434% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 86 21.09 +/- 0.57 0.001% * 1.2502% (0.82 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 86 18.41 +/- 0.61 0.002% * 0.4152% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 15.10 +/- 0.39 0.008% * 0.1219% (0.08 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 86 20.57 +/- 0.44 0.001% * 0.3724% (0.24 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 86 27.28 +/- 0.56 0.000% * 1.1413% (0.75 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 86 63.82 +/-11.70 0.000% * 1.4934% (0.98 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 64 62.07 +/- 9.53 0.000% * 0.5752% (0.38 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 6.48, residual support = 166.7: QD1 LEU 28 - HN GLY 64 1.91 +/- 0.31 99.999% * 99.2045% (0.36 6.48 166.72) = 100.000% kept QD1 LEU 28 - HN GLY 86 14.14 +/- 0.73 0.001% * 0.7955% (0.94 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 5.49, residual support = 31.4: T HN ALA 65 - HN GLY 64 3.14 +/- 0.36 99.662% * 96.8059% (0.36 5.49 31.38) = 99.998% kept HD21 ASN 12 - HN GLY 86 8.69 +/- 0.57 0.318% * 0.5475% (0.55 0.02 0.02) = 0.002% HN ALA 24 - HN GLY 64 14.08 +/- 0.75 0.013% * 0.2559% (0.26 0.02 0.02) = 0.000% T HN ALA 65 - HN GLY 86 20.90 +/- 0.68 0.001% * 0.9149% (0.92 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 64 17.17 +/- 0.59 0.005% * 0.2109% (0.21 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 27.92 +/- 0.42 0.000% * 0.6643% (0.67 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 42.38 +/-10.14 0.000% * 0.4336% (0.44 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 64 39.49 +/- 5.54 0.000% * 0.1670% (0.17 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.96, residual support = 182.0: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 2.96 182.02) = 100.000% kept Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 4.57, residual support = 182.0: O HG3 GLN 49 - HE21 GLN 49 2.41 +/- 0.33 98.819% * 96.9171% (0.77 4.57 182.02) = 99.998% kept HG3 GLU- 60 - HE21 GLN 49 5.38 +/- 0.61 1.117% * 0.2009% (0.36 0.02 7.91) = 0.002% HB ILE 79 - HE21 GLN 49 11.59 +/- 0.37 0.014% * 0.3588% (0.65 0.02 4.13) = 0.000% HB2 GLN 56 - HE21 GLN 49 10.23 +/- 0.72 0.027% * 0.0887% (0.16 0.02 0.02) = 0.000% QB MET 18 - HE21 GLN 49 14.74 +/- 0.69 0.004% * 0.4136% (0.75 0.02 0.02) = 0.000% HG3 MET 46 - HE21 GLN 49 12.39 +/- 1.07 0.011% * 0.1246% (0.23 0.02 0.02) = 0.000% QG MET 96 - HE21 GLN 49 17.10 +/- 1.67 0.001% * 0.4481% (0.81 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 49 13.98 +/- 0.57 0.004% * 0.0785% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HE21 GLN 49 20.64 +/- 2.01 0.000% * 0.4441% (0.81 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 49 16.11 +/- 0.85 0.002% * 0.0785% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HE21 GLN 49 22.46 +/- 2.39 0.000% * 0.3588% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE21 GLN 49 18.62 +/- 0.56 0.001% * 0.0998% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HE21 GLN 49 61.49 +/- 9.82 0.000% * 0.3887% (0.70 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.14, residual support = 182.0: O HG2 GLN 49 - HE21 GLN 49 2.81 +/- 0.37 99.947% * 98.5081% (0.73 4.14 182.02) = 100.000% kept HG2 MET 46 - HE21 GLN 49 10.88 +/- 1.04 0.036% * 0.4601% (0.70 0.02 0.02) = 0.000% QG GLU- 94 - HE21 GLN 49 13.40 +/- 1.54 0.015% * 0.5199% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HE21 GLN 49 18.37 +/- 0.66 0.002% * 0.1475% (0.23 0.02 0.02) = 0.000% HG2 PRO 23 - HE21 GLN 49 22.64 +/- 0.30 0.000% * 0.3644% (0.56 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 2.0, residual support = 55.4: QD1 LEU 57 - HE21 GLN 49 2.87 +/- 0.59 94.355% * 96.0954% (0.81 2.00 55.42) = 99.957% kept QG1 VAL 82 - HE21 GLN 49 5.88 +/- 1.12 4.713% * 0.6978% (0.59 0.02 4.47) = 0.036% QD1 ILE 79 - HE21 GLN 49 7.70 +/- 0.64 0.449% * 0.9610% (0.81 0.02 4.13) = 0.005% QG2 THR 10 - HE21 GLN 49 8.77 +/- 0.78 0.441% * 0.3261% (0.28 0.02 0.02) = 0.002% QG2 VAL 73 - HE21 GLN 49 11.40 +/- 0.50 0.041% * 0.9588% (0.81 0.02 0.02) = 0.000% QG2 VAL 4 - HE21 GLN 49 20.52 +/- 0.35 0.001% * 0.9610% (0.81 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 5.61, residual support = 55.4: QD2 LEU 57 - HE21 GLN 49 2.87 +/- 0.59 100.000% *100.0000% (0.56 5.61 55.42) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.621, support = 4.79, residual support = 181.9: HB3 GLN 49 - HE21 GLN 49 3.97 +/- 0.42 75.089% * 97.3850% (0.62 4.79 182.02) = 99.957% kept HG2 ARG+ 47 - HE21 GLN 49 6.13 +/- 0.85 9.712% * 0.1184% (0.18 0.02 0.02) = 0.016% HB2 LEU 57 - HE21 GLN 49 6.14 +/- 0.62 5.935% * 0.1814% (0.28 0.02 55.42) = 0.015% HB2 ARG+ 47 - HE21 GLN 49 6.61 +/- 1.14 7.667% * 0.0820% (0.13 0.02 0.02) = 0.009% HB3 LYS+ 58 - HE21 GLN 49 8.29 +/- 0.82 1.040% * 0.1653% (0.25 0.02 0.02) = 0.002% QD LYS+ 58 - HE21 GLN 49 9.59 +/- 0.85 0.446% * 0.1052% (0.16 0.02 0.02) = 0.001% QD LYS+ 66 - HE21 GLN 49 13.72 +/- 0.64 0.050% * 0.4258% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HE21 GLN 49 14.27 +/- 0.58 0.037% * 0.2798% (0.43 0.02 0.02) = 0.000% HB3 LEU 37 - HE21 GLN 49 21.22 +/- 0.78 0.004% * 0.5212% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE21 GLN 49 19.63 +/- 0.71 0.006% * 0.2588% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 34 - HE21 GLN 49 18.83 +/- 0.52 0.007% * 0.1814% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HE21 GLN 49 18.71 +/- 0.60 0.007% * 0.1478% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HE21 GLN 49 57.31 +/- 9.98 0.000% * 0.1478% (0.23 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.87, 7.44, 110.47 ppm): 12 chemical-shift based assignments, quality = 0.768, support = 2.12, residual support = 7.9: QB GLU- 60 - HE21 GLN 49 3.44 +/- 0.78 87.683% * 93.7625% (0.77 2.13 7.91) = 99.897% kept QB GLU- 89 - HE21 GLN 49 6.01 +/- 1.30 10.210% * 0.7465% (0.65 0.02 0.02) = 0.093% HB VAL 82 - HE21 GLN 49 8.08 +/- 1.73 1.525% * 0.3180% (0.28 0.02 4.47) = 0.006% HB2 LYS+ 58 - HE21 GLN 49 8.66 +/- 1.01 0.448% * 0.6770% (0.59 0.02 0.02) = 0.004% QB LYS+ 32 - HE21 GLN 49 10.72 +/- 0.38 0.097% * 0.3180% (0.28 0.02 0.02) = 0.000% HB VAL 39 - HE21 GLN 49 14.39 +/- 0.88 0.020% * 0.8087% (0.70 0.02 0.02) = 0.000% QB GLU- 98 - HE21 GLN 49 20.18 +/- 1.52 0.002% * 0.8997% (0.78 0.02 0.02) = 0.000% HG3 PRO 17 - HE21 GLN 49 17.55 +/- 1.26 0.006% * 0.3499% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE21 GLN 49 20.24 +/- 0.55 0.002% * 0.8997% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 49 17.52 +/- 0.41 0.005% * 0.1262% (0.11 0.02 0.02) = 0.000% HG3 GLU- 3 - HE21 GLN 49 22.94 +/- 0.48 0.001% * 0.4905% (0.43 0.02 0.02) = 0.000% QB GLU- 101 - HE21 GLN 49 26.06 +/- 2.24 0.001% * 0.6031% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 2.33, residual support = 7.91: HG2 GLU- 60 - HE21 GLN 49 4.06 +/- 0.78 99.865% * 99.4520% (0.25 2.33 7.91) = 99.999% kept HB3 ASP- 55 - HE21 GLN 49 13.49 +/- 0.64 0.135% * 0.5480% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.96, residual support = 182.0: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 100.000% * 98.9579% (0.88 2.96 182.02) = 100.000% kept HN MET 26 - HE22 GLN 49 21.16 +/- 0.79 0.000% * 0.4132% (0.54 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 72.69 +/-12.87 0.000% * 0.6289% (0.83 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.827, support = 4.57, residual support = 182.0: O HG3 GLN 49 - HE22 GLN 49 3.58 +/- 0.16 94.582% * 96.7051% (0.83 4.57 182.02) = 99.987% kept HG3 GLU- 60 - HE22 GLN 49 6.56 +/- 1.00 4.980% * 0.2230% (0.44 0.02 7.91) = 0.012% HB ILE 79 - HE22 GLN 49 12.12 +/- 0.33 0.065% * 0.3827% (0.75 0.02 4.13) = 0.000% HB2 GLN 56 - HE22 GLN 49 9.94 +/- 0.51 0.235% * 0.0802% (0.16 0.02 0.02) = 0.000% QB MET 18 - HE22 GLN 49 14.73 +/- 0.64 0.021% * 0.4334% (0.85 0.02 0.02) = 0.000% HG3 MET 46 - HE22 GLN 49 12.70 +/- 0.94 0.055% * 0.1414% (0.28 0.02 0.02) = 0.000% QG MET 96 - HE22 GLN 49 18.05 +/- 1.71 0.007% * 0.4571% (0.89 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 49 14.96 +/- 0.81 0.019% * 0.0707% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HE22 GLN 49 21.71 +/- 2.23 0.003% * 0.4571% (0.89 0.02 0.02) = 0.000% HB ILE 9 - HE22 GLN 49 15.69 +/- 0.43 0.014% * 0.0707% (0.14 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 49 16.34 +/- 0.78 0.011% * 0.0707% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HE22 GLN 49 23.34 +/- 2.53 0.002% * 0.3827% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE22 GLN 49 19.22 +/- 0.53 0.004% * 0.1142% (0.22 0.02 0.02) = 0.000% HB VAL 114 - HE22 GLN 49 62.09 +/-10.00 0.000% * 0.4109% (0.80 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 4.14, residual support = 182.0: O HG2 GLN 49 - HE22 GLN 49 3.77 +/- 0.18 79.569% * 84.2439% (0.75 4.13 182.02) = 95.825% kept HB2 GLN 49 - HE22 GLN 49 4.76 +/- 0.22 20.260% * 14.4119% (0.12 4.36 182.02) = 4.174% kept HG2 MET 46 - HE22 GLN 49 11.19 +/- 0.89 0.128% * 0.4512% (0.83 0.02 0.02) = 0.001% QG GLU- 94 - HE22 GLN 49 14.33 +/- 1.44 0.036% * 0.4877% (0.89 0.02 0.02) = 0.000% HG3 GLU- 36 - HE22 GLN 49 18.80 +/- 0.53 0.005% * 0.1088% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HE22 GLN 49 23.55 +/- 0.68 0.001% * 0.2965% (0.54 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.8, residual support = 55.4: QD2 LEU 57 - HE22 GLN 49 3.13 +/- 0.43 100.000% *100.0000% (0.68 5.80 55.42) = 100.000% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 2.0, residual support = 55.4: QD1 LEU 57 - HE22 GLN 49 2.63 +/- 0.42 97.449% * 95.8639% (0.85 2.00 55.42) = 99.976% kept QG1 VAL 82 - HE22 GLN 49 5.66 +/- 1.16 2.166% * 0.9089% (0.80 0.02 4.47) = 0.021% QD1 ILE 79 - HE22 GLN 49 8.36 +/- 0.74 0.222% * 0.9586% (0.85 0.02 4.13) = 0.002% QG2 THR 10 - HE22 GLN 49 8.40 +/- 0.86 0.141% * 0.3320% (0.29 0.02 0.02) = 0.001% QG2 VAL 73 - HE22 GLN 49 12.11 +/- 0.71 0.022% * 0.9780% (0.86 0.02 0.02) = 0.000% QG2 VAL 4 - HE22 GLN 49 21.17 +/- 0.58 0.001% * 0.9586% (0.85 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.883, support = 4.65, residual support = 176.4: HB3 GLN 49 - HE22 GLN 49 4.45 +/- 0.22 74.648% * 80.1628% (0.89 4.79 182.02) = 95.593% kept HB2 LEU 57 - HE22 GLN 49 5.88 +/- 0.35 15.005% * 18.2586% (0.65 1.50 55.42) = 4.377% kept HG2 ARG+ 47 - HE22 GLN 49 6.73 +/- 0.73 8.219% * 0.1898% (0.51 0.02 0.02) = 0.025% HB3 LYS+ 58 - HE22 GLN 49 8.90 +/- 0.83 1.359% * 0.1201% (0.32 0.02 0.02) = 0.003% QD LYS+ 58 - HE22 GLN 49 10.18 +/- 0.96 0.627% * 0.1764% (0.47 0.02 0.02) = 0.002% QD LYS+ 66 - HE22 GLN 49 14.83 +/- 1.21 0.063% * 0.3353% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HE22 GLN 49 15.25 +/- 0.92 0.048% * 0.0663% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 34 - HE22 GLN 49 18.30 +/- 1.01 0.016% * 0.1144% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HE22 GLN 49 21.53 +/- 0.71 0.006% * 0.3007% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE22 GLN 49 20.41 +/- 0.93 0.008% * 0.0587% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HE22 GLN 49 57.82 +/-10.13 0.000% * 0.2169% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.88, 6.64, 110.46 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 0.831, residual support = 7.77: QB GLU- 60 - HE22 GLN 49 4.55 +/- 0.95 55.696% * 84.4929% (0.78 0.85 7.91) = 98.272% kept QB GLU- 89 - HE22 GLN 49 5.55 +/- 1.58 37.912% * 2.0665% (0.80 0.02 0.02) = 1.636% HB VAL 82 - HE22 GLN 49 7.97 +/- 1.57 5.300% * 0.5746% (0.22 0.02 4.47) = 0.064% HB2 LYS+ 58 - HE22 GLN 49 9.41 +/- 1.11 0.757% * 1.3976% (0.54 0.02 0.02) = 0.022% HB VAL 39 - HE22 GLN 49 14.52 +/- 0.87 0.062% * 2.1798% (0.85 0.02 0.02) = 0.003% QB LYS+ 32 - HE22 GLN 49 11.45 +/- 0.44 0.221% * 0.5746% (0.22 0.02 0.02) = 0.003% HG3 PRO 17 - HE22 GLN 49 17.12 +/- 1.29 0.023% * 0.6407% (0.25 0.02 0.02) = 0.000% QB GLU- 98 - HE22 GLN 49 21.11 +/- 1.68 0.006% * 2.2992% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE22 GLN 49 21.33 +/- 1.06 0.005% * 2.0665% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE22 GLN 49 18.37 +/- 0.56 0.013% * 0.4560% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HE22 GLN 49 23.87 +/- 0.76 0.003% * 1.4906% (0.58 0.02 0.02) = 0.000% QB GLU- 101 - HE22 GLN 49 26.87 +/- 2.21 0.001% * 1.7610% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1220 (4.42, 8.18, 110.29 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 4.35, residual support = 20.0: O HA TYR 107 - HN GLY 108 2.80 +/- 0.55 99.988% * 97.9839% (0.86 4.35 19.97) = 100.000% kept HA SER 103 - HN GLY 108 15.51 +/- 0.84 0.008% * 0.4520% (0.86 0.02 0.02) = 0.000% HA SER 113 - HN GLY 108 16.65 +/- 0.67 0.004% * 0.4430% (0.85 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 34.42 +/- 8.14 0.000% * 0.4053% (0.77 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 108 46.84 +/- 5.56 0.000% * 0.2741% (0.52 0.02 0.02) = 0.000% HA TYR 77 - HN GLY 108 47.20 +/- 7.70 0.000% * 0.1858% (0.35 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 108 52.06 +/- 7.17 0.000% * 0.2559% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLY 108 43.68 +/- 6.27 56.620% * 85.0687% (0.86 0.02 0.02) = 88.146% kept HA ASN 12 - HN GLY 108 46.21 +/- 9.06 43.380% * 14.9313% (0.15 0.02 0.02) = 11.854% kept Distance limit 4.24 A violated in 20 structures by 35.37 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 6.12, residual support = 46.4: T HN ALA 13 - HN THR 14 2.32 +/- 0.23 100.000% * 99.3025% (0.86 6.12 46.36) = 100.000% kept HN SER 95 - HN THR 14 22.55 +/- 1.02 0.000% * 0.3297% (0.88 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 26.94 +/- 2.31 0.000% * 0.1637% (0.44 0.02 0.02) = 0.000% T HN ARG+ 110 - HN THR 14 48.76 +/-11.14 0.000% * 0.2040% (0.54 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.62, residual support = 46.2: QB ALA 13 - HN THR 14 2.92 +/- 0.14 95.567% * 90.9678% (0.88 5.64 46.36) = 99.622% kept QG2 THR 10 - HN THR 14 5.27 +/- 0.68 4.353% * 7.5712% (0.14 3.04 3.03) = 0.378% HG13 ILE 9 - HN THR 14 10.46 +/- 0.59 0.053% * 0.1236% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN THR 14 11.88 +/- 0.79 0.023% * 0.0916% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 14 18.16 +/- 0.38 0.002% * 0.3206% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN THR 14 20.36 +/- 0.72 0.001% * 0.3293% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN THR 14 21.61 +/- 0.25 0.001% * 0.2130% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN THR 14 25.08 +/- 0.33 0.000% * 0.3178% (0.86 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN THR 14 22.75 +/- 0.27 0.000% * 0.0652% (0.18 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1234 (4.50, 7.32, 110.15 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.01, residual support = 41.8: O HA THR 14 - HN THR 14 2.95 +/- 0.00 69.574% * 34.6142% (0.88 3.71 43.91) = 77.178% kept O HA ALA 13 - HN THR 14 3.53 +/- 0.04 23.409% * 15.9157% (0.37 4.06 46.36) = 11.940% kept HB THR 11 - HN THR 14 4.36 +/- 0.21 6.982% * 48.6341% (0.75 6.11 21.63) = 10.882% kept HA THR 41 - HN THR 14 11.16 +/- 0.77 0.027% * 0.0784% (0.37 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 14 14.91 +/- 0.56 0.004% * 0.1654% (0.78 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 14 19.51 +/- 0.87 0.001% * 0.1803% (0.85 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 18.80 +/- 0.45 0.001% * 0.1384% (0.65 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 17.09 +/- 0.54 0.002% * 0.0258% (0.12 0.02 0.02) = 0.000% HA MET 96 - HN THR 14 24.87 +/- 1.98 0.000% * 0.1889% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 23.38 +/- 0.25 0.000% * 0.0588% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.854, support = 4.66, residual support = 42.6: QG2 THR 14 - HN THR 14 2.19 +/- 0.68 88.687% * 49.7106% (0.89 4.65 43.91) = 94.807% kept QG2 THR 11 - HN THR 14 3.72 +/- 0.12 10.334% * 20.7102% (0.30 5.63 21.63) = 4.602% kept QG2 THR 10 - HN THR 14 5.27 +/- 0.68 0.961% * 28.6094% (0.78 3.04 3.03) = 0.591% HG3 ARG+ 78 - HN THR 14 11.60 +/- 0.75 0.009% * 0.2042% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 14 14.06 +/- 0.30 0.003% * 0.2116% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 14 12.86 +/- 0.32 0.005% * 0.0968% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 14 15.95 +/- 0.73 0.001% * 0.0378% (0.16 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 14 21.60 +/- 0.61 0.000% * 0.2042% (0.85 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 14 25.53 +/- 1.02 0.000% * 0.2154% (0.89 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 14 14.47 +/- 0.27 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.98 A violated in 20 structures by 9.49 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.55, residual support = 43.9: O HB THR 14 - HN THR 14 3.38 +/- 0.32 99.832% * 97.0383% (0.68 4.55 43.91) = 99.999% kept HA LEU 37 - HN THR 14 12.00 +/- 0.39 0.056% * 0.4660% (0.75 0.02 0.02) = 0.000% HA VAL 84 - HN THR 14 11.79 +/- 0.24 0.061% * 0.3158% (0.51 0.02 0.02) = 0.000% HA GLU- 89 - HN THR 14 13.47 +/- 0.47 0.029% * 0.4660% (0.75 0.02 0.02) = 0.000% HA THR 85 - HN THR 14 14.50 +/- 0.66 0.018% * 0.4263% (0.68 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 14 19.31 +/- 0.32 0.003% * 0.2715% (0.44 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 14 27.76 +/- 2.33 0.000% * 0.3609% (0.58 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 29.61 +/- 0.28 0.000% * 0.2501% (0.40 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 69.85 +/-14.89 0.000% * 0.4051% (0.65 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1239 (4.41, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 0.0196, residual support = 0.0196: HB THR 42 - HN THR 14 14.98 +/- 0.83 50.098% * 14.8265% (0.82 0.02 0.02) = 52.582% kept HA GLN 56 - HN THR 14 16.82 +/- 0.85 25.772% * 15.7434% (0.88 0.02 0.02) = 28.723% kept HA1 GLY 59 - HN THR 14 19.59 +/- 0.51 10.008% * 15.9193% (0.89 0.02 0.02) = 11.278% kept HA ASP- 30 - HN THR 14 19.26 +/- 0.49 10.989% * 7.2008% (0.40 0.02 0.02) = 5.602% kept HA ASP- 70 - HN THR 14 27.31 +/- 0.26 1.344% * 8.4503% (0.47 0.02 0.02) = 0.804% HA SER 103 - HN THR 14 34.83 +/- 5.10 0.524% * 11.0327% (0.61 0.02 0.02) = 0.409% HA TYR 107 - HN THR 14 43.12 +/- 9.04 0.297% * 10.3902% (0.58 0.02 0.02) = 0.219% HA ARG+ 110 - HN THR 14 49.11 +/-11.66 0.758% * 3.5758% (0.20 0.02 0.02) = 0.192% HA SER 113 - HN THR 14 56.38 +/-13.06 0.210% * 12.8610% (0.72 0.02 0.02) = 0.192% Distance limit 5.50 A violated in 20 structures by 7.87 A, eliminated. Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 0.0196, residual support = 0.0196: HN ASP- 44 - HN THR 14 15.81 +/- 0.78 68.658% * 39.0937% (0.82 0.02 0.02) = 78.988% kept HN LYS+ 92 - HN THR 14 18.73 +/- 0.71 25.346% * 25.6864% (0.54 0.02 0.02) = 19.159% kept HN ALA 24 - HN THR 14 24.62 +/- 0.29 4.844% * 9.4285% (0.20 0.02 0.02) = 1.344% HN LYS+ 109 - HN THR 14 46.15 +/-10.19 0.845% * 17.4105% (0.37 0.02 0.02) = 0.433% HN VAL 114 - HN THR 14 58.22 +/-13.33 0.307% * 8.3809% (0.18 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 20 structures by 9.48 A, eliminated. Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 0.02, residual support = 0.02: HA HIS 80 - HN THR 14 8.56 +/- 0.32 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.06 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.869, support = 3.03, residual support = 3.03: QG2 THR 10 - HN THR 14 5.27 +/- 0.68 89.253% * 98.4673% (0.87 3.04 3.03) = 99.952% kept QG2 THR 41 - HN THR 14 8.00 +/- 0.53 10.133% * 0.3775% (0.51 0.02 0.02) = 0.044% QG2 VAL 43 - HN THR 14 12.85 +/- 0.49 0.521% * 0.6308% (0.85 0.02 0.02) = 0.004% HG LEU 57 - HN THR 14 17.22 +/- 0.65 0.083% * 0.2741% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 14 24.66 +/- 0.76 0.010% * 0.2503% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.59, residual support = 37.3: O HA THR 41 - HN THR 42 2.98 +/- 0.26 98.884% * 95.3483% (0.54 3.59 37.30) = 99.991% kept HA SER 45 - HN THR 42 6.89 +/- 0.83 0.939% * 0.8448% (0.85 0.02 7.96) = 0.008% HB THR 11 - HN THR 42 9.24 +/- 0.56 0.151% * 0.1949% (0.20 0.02 0.02) = 0.000% HA PHE 91 - HN THR 42 14.19 +/- 1.32 0.011% * 0.8580% (0.87 0.02 0.02) = 0.000% HA TYR 100 - HN THR 42 19.52 +/- 4.42 0.004% * 0.7593% (0.77 0.02 0.02) = 0.000% HB THR 10 - HN THR 42 15.51 +/- 0.64 0.006% * 0.5309% (0.54 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 42 17.77 +/- 1.03 0.003% * 0.8281% (0.84 0.02 0.02) = 0.000% HA PRO 23 - HN THR 42 22.79 +/- 0.79 0.001% * 0.6357% (0.64 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 4.88, residual support = 27.7: QG2 THR 42 - HN THR 42 3.23 +/- 0.33 99.880% * 98.5116% (0.82 4.88 27.72) = 100.000% kept HG13 ILE 48 - HN THR 42 10.89 +/- 0.66 0.085% * 0.4362% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 42 12.84 +/- 0.49 0.033% * 0.3121% (0.63 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 42 20.86 +/- 0.77 0.002% * 0.1641% (0.33 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 42 27.35 +/- 0.68 0.000% * 0.0865% (0.18 0.02 0.02) = 0.000% QG2 THR 111 - HN THR 42 36.13 +/- 8.75 0.000% * 0.0973% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 42 57.64 +/-10.30 0.000% * 0.3921% (0.79 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 1 structures by 0.06 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 3.59, residual support = 37.3: HB THR 41 - HN THR 42 3.79 +/- 0.32 84.794% * 96.5420% (0.89 3.59 37.30) = 99.929% kept HB3 SER 45 - HN THR 42 5.66 +/- 1.05 10.804% * 0.3904% (0.64 0.02 7.96) = 0.051% HA VAL 39 - HN THR 42 7.60 +/- 0.86 2.608% * 0.5328% (0.88 0.02 2.21) = 0.017% HA LYS+ 33 - HN THR 42 8.11 +/- 0.48 1.186% * 0.1197% (0.20 0.02 0.02) = 0.002% HA VAL 38 - HN THR 42 9.89 +/- 1.06 0.534% * 0.0941% (0.16 0.02 0.02) = 0.001% QB SER 95 - HN THR 42 14.21 +/- 0.73 0.035% * 0.5376% (0.89 0.02 0.02) = 0.000% HA1 GLY 64 - HN THR 42 15.77 +/- 0.65 0.018% * 0.0941% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN THR 42 20.38 +/- 0.51 0.004% * 0.3904% (0.64 0.02 0.02) = 0.000% QB SER 103 - HN THR 42 22.34 +/- 5.13 0.009% * 0.1659% (0.27 0.02 0.02) = 0.000% HD2 PRO 17 - HN THR 42 20.02 +/- 0.90 0.005% * 0.2018% (0.33 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 42 23.56 +/- 0.57 0.002% * 0.4490% (0.74 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 42 36.57 +/- 8.94 0.001% * 0.4821% (0.79 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 7 structures by 0.15 A, kept. Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 4.72, residual support = 37.3: QG2 THR 41 - HN THR 42 2.32 +/- 0.61 97.765% * 98.4508% (0.61 4.73 37.30) = 99.986% kept QG2 VAL 43 - HN THR 42 6.11 +/- 0.81 2.225% * 0.6012% (0.88 0.02 38.89) = 0.014% QG2 THR 10 - HN THR 42 12.84 +/- 0.49 0.009% * 0.5921% (0.86 0.02 0.02) = 0.000% HG LEU 57 - HN THR 42 21.03 +/- 0.79 0.000% * 0.1872% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 42 26.88 +/- 1.03 0.000% * 0.1687% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 1.77, residual support = 6.06: HB2 SER 45 - HN THR 42 4.50 +/- 1.04 75.910% * 44.8180% (0.79 1.01 7.96) = 72.931% kept HA1 GLY 40 - HN THR 42 6.38 +/- 1.03 24.066% * 52.4693% (0.25 3.81 0.94) = 27.069% kept HB THR 106 - HN THR 42 31.63 +/- 8.51 0.015% * 0.6012% (0.54 0.02 0.02) = 0.000% HA THR 106 - HN THR 42 31.80 +/- 7.94 0.006% * 0.5612% (0.50 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 42 23.65 +/- 0.58 0.003% * 0.9891% (0.88 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 42 69.09 +/-12.04 0.000% * 0.5612% (0.50 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 4.08, residual support = 38.9: HN VAL 43 - HN THR 42 4.29 +/- 0.39 99.989% * 99.8139% (0.79 4.08 38.89) = 100.000% kept HN LEU 7 - HN THR 42 19.91 +/- 0.89 0.011% * 0.1861% (0.30 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 4.11, residual support = 37.3: HN THR 41 - HN THR 42 3.68 +/- 0.93 98.996% * 98.2337% (0.33 4.11 37.30) = 99.997% kept HN VAL 38 - HN THR 42 8.40 +/- 1.03 0.822% * 0.1966% (0.14 0.02 0.02) = 0.002% HN THR 14 - HN THR 42 12.12 +/- 0.71 0.118% * 1.1764% (0.82 0.02 0.02) = 0.001% HE1 HIS 80 - HN THR 42 13.69 +/- 0.61 0.063% * 0.3933% (0.27 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1254 (0.83, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.571, support = 2.35, residual support = 2.2: QG2 VAL 39 - HN THR 42 4.78 +/- 0.36 71.251% * 92.5974% (0.57 2.36 2.21) = 99.679% kept QG2 VAL 84 - HN THR 42 6.87 +/- 0.68 10.094% * 1.0541% (0.77 0.02 0.02) = 0.161% QG1 VAL 84 - HN THR 42 6.81 +/- 0.82 11.523% * 0.6880% (0.50 0.02 0.02) = 0.120% QD2 LEU 37 - HN THR 42 7.65 +/- 1.00 5.316% * 0.2405% (0.18 0.02 0.02) = 0.019% QG2 ILE 9 - HN THR 42 10.19 +/- 0.73 0.794% * 0.7371% (0.54 0.02 0.02) = 0.009% QG2 ILE 79 - HN THR 42 11.38 +/- 0.54 0.396% * 1.0898% (0.79 0.02 0.02) = 0.007% QD1 ILE 9 - HN THR 42 12.17 +/- 0.88 0.280% * 0.5915% (0.43 0.02 0.02) = 0.003% QG2 THR 10 - HN THR 42 12.84 +/- 0.49 0.196% * 0.8194% (0.60 0.02 0.02) = 0.002% QD2 LEU 61 - HN THR 42 14.74 +/- 0.89 0.087% * 0.6880% (0.50 0.02 0.02) = 0.001% QD1 LEU 68 - HN THR 42 15.99 +/- 0.55 0.052% * 0.3030% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HN THR 42 20.84 +/- 0.46 0.011% * 1.1912% (0.87 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.76, 7.71, 110.13 ppm): 9 chemical-shift based assignments, quality = 0.579, support = 0.0189, residual support = 0.0189: HB2 LEU 37 - HN THR 42 8.81 +/- 1.02 78.335% * 10.2452% (0.57 0.02 0.02) = 75.181% kept HD2 LYS+ 34 - HN THR 42 12.13 +/- 1.03 12.223% * 13.2283% (0.74 0.02 0.02) = 15.147% kept QD1 LEU 71 - HN THR 42 15.63 +/- 0.40 2.750% * 15.8372% (0.89 0.02 0.02) = 4.080% kept QB ARG+ 78 - HN THR 42 18.04 +/- 0.52 1.154% * 15.6970% (0.88 0.02 0.02) = 1.697% HB2 LEU 61 - HN THR 42 15.93 +/- 0.44 2.505% * 7.1003% (0.40 0.02 0.02) = 1.666% HB3 LEU 71 - HN THR 42 19.86 +/- 0.46 0.657% * 13.7376% (0.77 0.02 0.02) = 0.846% HD2 LYS+ 20 - HN THR 42 16.69 +/- 0.95 1.732% * 4.4033% (0.25 0.02 0.02) = 0.714% QB LYS+ 109 - HN THR 42 34.25 +/- 8.30 0.387% * 15.8020% (0.88 0.02 0.02) = 0.573% HB3 LYS+ 66 - HN THR 42 23.32 +/- 0.48 0.255% * 3.9490% (0.22 0.02 0.02) = 0.094% Distance limit 5.40 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 1259 (2.19, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.451, support = 4.65, residual support = 20.5: HG3 GLU- 36 - HN THR 42 4.41 +/- 1.01 74.727% * 44.0652% (0.43 4.61 20.49) = 71.690% kept HB2 GLU- 36 - HN THR 42 5.50 +/- 1.38 24.685% * 52.6676% (0.50 4.74 20.49) = 28.306% kept QG GLU- 89 - HN THR 42 11.80 +/- 1.02 0.271% * 0.3893% (0.88 0.02 0.02) = 0.002% QG GLU- 101 - HN THR 42 18.29 +/- 4.00 0.087% * 0.3791% (0.85 0.02 0.02) = 0.001% QG GLU- 98 - HN THR 42 16.07 +/- 2.73 0.071% * 0.3626% (0.82 0.02 0.02) = 0.001% HB ILE 48 - HN THR 42 12.94 +/- 0.43 0.120% * 0.1340% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 42 18.99 +/- 0.74 0.011% * 0.3893% (0.88 0.02 0.02) = 0.000% HG LEU 68 - HN THR 42 19.43 +/- 0.70 0.010% * 0.3893% (0.88 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 42 21.15 +/- 0.87 0.006% * 0.3919% (0.88 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 42 21.04 +/- 1.31 0.006% * 0.3919% (0.88 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 42 28.00 +/- 1.31 0.001% * 0.3791% (0.85 0.02 0.02) = 0.000% HG2 PRO 23 - HN THR 42 21.12 +/- 0.82 0.006% * 0.0606% (0.14 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.83, support = 0.02, residual support = 40.4: HB THR 10 - HN THR 11 4.42 +/- 0.34 99.612% * 35.1838% (0.83 0.02 40.45) = 99.923% kept HA LYS+ 20 - HN THR 11 12.10 +/- 0.31 0.269% * 6.4993% (0.15 0.02 0.02) = 0.050% HA SER 45 - HN THR 11 15.01 +/- 0.33 0.072% * 7.3770% (0.17 0.02 0.02) = 0.015% HA PHE 91 - HN THR 11 16.55 +/- 1.03 0.044% * 8.3360% (0.20 0.02 0.02) = 0.010% HA TYR 100 - HN THR 11 29.17 +/- 3.30 0.002% * 23.8479% (0.56 0.02 0.02) = 0.001% HA ASP- 105 - HN THR 11 38.16 +/- 6.90 0.001% * 9.3780% (0.22 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 11 53.78 +/-12.42 0.001% * 9.3780% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 3.39, residual support = 40.4: O HA THR 10 - HN THR 11 2.26 +/- 0.15 98.848% * 98.3028% (0.56 3.39 40.45) = 99.988% kept HA ASN 12 - HN THR 11 4.87 +/- 0.16 1.125% * 0.9876% (0.96 0.02 42.76) = 0.011% HA ILE 79 - HN THR 11 9.38 +/- 0.21 0.021% * 0.2552% (0.25 0.02 0.02) = 0.000% HA GLN 49 - HN THR 11 11.79 +/- 0.18 0.005% * 0.3159% (0.31 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 11 17.97 +/- 0.65 0.000% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.752, support = 5.29, residual support = 39.1: QG2 THR 10 - HN THR 11 2.77 +/- 0.60 29.845% * 70.0036% (0.94 6.20 40.45) = 50.301% kept QG2 THR 11 - HN THR 11 2.15 +/- 0.25 69.826% * 29.5622% (0.56 4.37 37.82) = 49.698% kept QB ALA 81 - HN THR 11 5.31 +/- 0.61 0.322% * 0.1354% (0.56 0.02 27.28) = 0.001% HG3 LYS+ 20 - HN THR 11 10.29 +/- 0.38 0.005% * 0.1072% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 11 13.83 +/- 0.70 0.001% * 0.1915% (0.80 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.6, residual support = 37.8: O HA THR 11 - HN THR 11 2.92 +/- 0.02 99.943% * 99.5292% (0.99 5.60 37.82) = 100.000% kept HA MET 46 - HN THR 11 10.60 +/- 0.30 0.045% * 0.2974% (0.83 0.02 0.02) = 0.000% HA PHE 51 - HN THR 11 13.24 +/- 0.30 0.012% * 0.1733% (0.48 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 7.17, residual support = 19.4: HN THR 14 - HN THR 11 3.74 +/- 0.27 76.996% * 52.2440% (0.56 7.57 21.63) = 78.615% kept HE1 HIS 80 - HN THR 11 4.71 +/- 0.69 22.942% * 47.6952% (0.68 5.70 11.40) = 21.385% kept QE PHE 91 - HN THR 11 12.48 +/- 0.44 0.063% * 0.0608% (0.25 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 7.08, residual support = 42.8: HN ASN 12 - HN THR 11 4.41 +/- 0.11 99.948% * 99.4873% (0.99 7.08 42.76) = 100.000% kept HN GLU- 60 - HN THR 11 16.31 +/- 0.41 0.040% * 0.2526% (0.89 0.02 0.02) = 0.000% HN LEU 68 - HN THR 11 19.90 +/- 0.33 0.012% * 0.2601% (0.92 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 3 structures by 0.17 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 3.59, residual support = 8.06: QB MET 18 - HN THR 11 5.08 +/- 0.20 73.462% * 76.5107% (0.99 3.65 8.63) = 92.821% kept HB ILE 9 - HN THR 11 6.39 +/- 0.67 21.401% * 20.2393% (0.34 2.80 0.73) = 7.153% kept HB ILE 79 - HN THR 11 9.30 +/- 0.44 1.987% * 0.4194% (0.99 0.02 0.02) = 0.014% HG3 MET 46 - HN THR 11 9.56 +/- 0.81 1.847% * 0.2396% (0.56 0.02 0.02) = 0.007% HG3 GLN 49 - HN THR 11 11.93 +/- 0.41 0.454% * 0.2907% (0.68 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN THR 11 13.08 +/- 0.65 0.262% * 0.2060% (0.48 0.02 0.02) = 0.001% HG3 GLU- 60 - HN THR 11 14.30 +/- 0.43 0.150% * 0.3234% (0.76 0.02 0.02) = 0.001% HB2 GLU- 19 - HN THR 11 12.12 +/- 0.35 0.400% * 0.0653% (0.15 0.02 0.02) = 0.000% QG MET 96 - HN THR 11 21.13 +/- 2.55 0.021% * 0.3671% (0.86 0.02 0.02) = 0.000% QB LYS+ 99 - HN THR 11 24.74 +/- 3.01 0.008% * 0.4194% (0.99 0.02 0.02) = 0.000% HB VAL 97 - HN THR 11 25.19 +/- 2.28 0.006% * 0.3906% (0.92 0.02 0.02) = 0.000% QG MET 102 - HN THR 11 29.71 +/- 3.49 0.003% * 0.1055% (0.25 0.02 0.02) = 0.000% HB VAL 114 - HN THR 11 58.85 +/-12.10 0.000% * 0.4232% (0.99 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 40.5: QG2 THR 10 - HN THR 11 2.77 +/- 0.60 99.902% * 98.8936% (0.69 6.20 40.45) = 100.000% kept HG13 ILE 48 - HN THR 11 11.68 +/- 0.51 0.035% * 0.3855% (0.83 0.02 0.02) = 0.000% QG2 THR 42 - HN THR 11 13.66 +/- 0.41 0.013% * 0.2986% (0.64 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 11 11.89 +/- 1.06 0.037% * 0.0712% (0.15 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 11 13.10 +/- 0.52 0.013% * 0.0712% (0.15 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 11 63.34 +/-12.89 0.000% * 0.2799% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 4.29, residual support = 40.5: T HN THR 10 - HN THR 11 4.12 +/- 0.23 99.933% * 99.9245% (0.83 4.29 40.45) = 100.000% kept T HN LYS+ 58 - HN THR 11 14.06 +/- 0.28 0.067% * 0.0755% (0.13 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 3.46, residual support = 11.4: HA HIS 80 - HN THR 11 5.25 +/- 0.15 100.000% *100.0000% (0.97 3.46 11.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 6.05, residual support = 39.5: QG2 THR 10 - HN THR 11 2.77 +/- 0.60 76.294% * 88.6781% (0.79 6.20 40.45) = 97.519% kept QG2 ILE 9 - HN THR 11 4.10 +/- 0.55 17.866% * 9.5882% (0.17 3.03 0.73) = 2.469% QG2 VAL 38 - HN THR 11 4.88 +/- 0.39 3.615% * 0.1758% (0.48 0.02 0.99) = 0.009% QG2 VAL 39 - HN THR 11 5.75 +/- 0.46 1.565% * 0.0557% (0.15 0.02 6.40) = 0.001% QD1 ILE 9 - HN THR 11 6.75 +/- 0.37 0.562% * 0.0901% (0.25 0.02 0.73) = 0.001% QD2 LEU 37 - HN THR 11 10.17 +/- 0.70 0.046% * 0.2045% (0.56 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 11 11.35 +/- 0.35 0.022% * 0.3580% (0.99 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 11 13.39 +/- 0.17 0.008% * 0.3133% (0.86 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 11 13.72 +/- 0.32 0.007% * 0.1758% (0.48 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 11 12.09 +/- 0.23 0.014% * 0.0715% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN THR 11 49.56 +/- 9.91 0.000% * 0.2892% (0.80 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.45, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.364, support = 4.49, residual support = 12.8: QB ALA 13 - HN THR 11 5.23 +/- 0.21 81.753% * 34.8339% (0.25 5.11 15.46) = 82.250% kept HG13 ILE 9 - HN THR 11 7.48 +/- 0.66 11.047% * 45.3075% (0.89 1.85 0.73) = 14.456% kept HG2 ARG+ 78 - HN THR 11 8.29 +/- 0.89 6.047% * 18.7999% (0.96 0.71 0.02) = 3.284% kept HG12 ILE 79 - HN THR 11 11.30 +/- 0.39 0.828% * 0.3318% (0.60 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN THR 11 14.98 +/- 0.28 0.150% * 0.5466% (0.99 0.02 0.02) = 0.002% HB2 LYS+ 21 - HN THR 11 15.81 +/- 0.29 0.108% * 0.0844% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN THR 11 17.22 +/- 0.66 0.066% * 0.0958% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 0.02: HN LYS+ 120 - HN THR 11 74.03 +/-14.50 33.702% * 77.2845% (0.94 0.02 0.02) = 63.363% kept HN TRP 117 - HN THR 11 66.24 +/-13.49 66.298% * 22.7155% (0.28 0.02 0.02) = 36.637% kept Distance limit 5.50 A violated in 20 structures by 56.31 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.454, support = 1.17, residual support = 1.19: O QA GLY 87 - HN GLY 87 2.21 +/- 0.04 85.344% * 35.2182% (0.45 1.00 1.37) = 76.600% kept O QA GLY 86 - HN GLY 87 2.97 +/- 0.02 14.653% * 62.6650% (0.47 1.71 0.59) = 23.400% kept HA GLU- 36 - HN GLY 87 12.44 +/- 0.44 0.003% * 0.7315% (0.47 0.02 0.02) = 0.000% HA LEU 28 - HN GLY 87 19.20 +/- 0.62 0.000% * 0.3165% (0.20 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 87 25.39 +/- 0.38 0.000% * 0.4774% (0.31 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 22.40 +/- 0.79 0.000% * 0.1477% (0.09 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 28.48 +/- 0.72 0.000% * 0.4437% (0.28 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.484, support = 2.47, residual support = 6.66: HA THR 85 - HN GLY 87 3.45 +/- 0.21 59.545% * 79.4131% (0.54 2.47 7.18) = 87.040% kept HA VAL 84 - HN GLY 87 3.82 +/- 0.54 39.831% * 17.6733% (0.12 2.46 3.15) = 12.957% kept HA GLU- 89 - HN GLY 87 7.57 +/- 0.49 0.523% * 0.2890% (0.24 0.02 1.95) = 0.003% HA LYS+ 92 - HN GLY 87 10.50 +/- 0.90 0.085% * 0.1990% (0.17 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 87 15.73 +/- 0.58 0.006% * 0.2890% (0.24 0.02 0.02) = 0.000% HB THR 14 - HN GLY 87 15.98 +/- 0.56 0.006% * 0.2419% (0.20 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 87 22.89 +/- 4.17 0.002% * 0.1990% (0.17 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 87 22.11 +/- 3.48 0.002% * 0.1792% (0.15 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 87 27.81 +/- 0.68 0.000% * 0.5592% (0.47 0.02 0.02) = 0.000% HA THR 2 - HN GLY 87 35.29 +/- 0.44 0.000% * 0.5384% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLY 87 36.95 +/- 0.81 0.000% * 0.1990% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 68.67 +/-13.06 0.000% * 0.2199% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.41, residual support = 7.18: QG2 THR 85 - HN GLY 87 4.32 +/- 0.15 99.828% * 97.9107% (0.35 3.41 7.18) = 99.999% kept QG2 THR 10 - HN GLY 87 13.28 +/- 0.61 0.128% * 0.5040% (0.31 0.02 0.02) = 0.001% HB3 LEU 61 - HN GLY 87 18.69 +/- 0.67 0.016% * 0.8199% (0.50 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 87 19.13 +/- 1.21 0.015% * 0.3982% (0.24 0.02 0.02) = 0.000% HG LEU 50 - HN GLY 87 21.75 +/- 0.81 0.006% * 0.2470% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 87 21.58 +/- 0.82 0.007% * 0.1202% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1287 (0.85, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.506, support = 2.46, residual support = 3.15: QG1 VAL 84 - HN GLY 87 4.58 +/- 0.30 75.307% * 42.4934% (0.53 2.13 3.15) = 73.096% kept QG2 VAL 84 - HN GLY 87 5.65 +/- 0.33 21.613% * 54.4411% (0.43 3.37 3.15) = 26.877% kept QG2 VAL 39 - HN GLY 87 8.16 +/- 0.31 2.603% * 0.3889% (0.52 0.02 0.02) = 0.023% QG2 THR 10 - HN GLY 87 13.28 +/- 0.61 0.137% * 0.2921% (0.39 0.02 0.02) = 0.001% QG2 ILE 9 - HN GLY 87 14.13 +/- 0.44 0.093% * 0.3950% (0.53 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 87 14.18 +/- 0.42 0.089% * 0.3079% (0.41 0.02 0.02) = 0.001% QD2 LEU 37 - HN GLY 87 14.79 +/- 0.52 0.072% * 0.3366% (0.45 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 87 16.15 +/- 0.52 0.042% * 0.4029% (0.54 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 87 20.10 +/- 0.46 0.011% * 0.3614% (0.48 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 87 19.17 +/- 0.69 0.015% * 0.2120% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HN GLY 87 19.45 +/- 0.66 0.014% * 0.1244% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 87 23.74 +/- 0.61 0.004% * 0.2444% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.34, support = 0.0195, residual support = 0.0195: HN ALA 81 - HN GLY 87 13.88 +/- 0.43 94.104% * 51.9665% (0.35 0.02 0.02) = 97.434% kept HN LYS+ 20 - HN GLY 87 23.52 +/- 0.51 3.994% * 17.8845% (0.12 0.02 0.02) = 1.423% HN SER 67 - HN GLY 87 26.62 +/- 0.55 1.902% * 30.1491% (0.20 0.02 0.02) = 1.142% Distance limit 4.92 A violated in 20 structures by 8.96 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 7.12, residual support = 70.8: QG1 VAL 39 - HN GLY 40 3.43 +/- 0.89 76.773% * 64.2933% (0.95 7.19 78.59) = 88.597% kept QG2 VAL 38 - HN GLY 40 4.71 +/- 0.26 18.116% * 35.0392% (0.57 6.55 10.64) = 11.394% kept QD1 LEU 37 - HN GLY 40 6.05 +/- 0.36 4.931% * 0.0920% (0.49 0.02 6.67) = 0.008% QG2 THR 10 - HN GLY 40 10.57 +/- 0.61 0.152% * 0.1651% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HN GLY 40 15.07 +/- 0.31 0.017% * 0.1789% (0.95 0.02 0.02) = 0.000% QG1 VAL 97 - HN GLY 40 17.94 +/- 2.55 0.011% * 0.1789% (0.95 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 40 44.40 +/- 9.23 0.000% * 0.0526% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 9.01, residual support = 78.6: T HN VAL 39 - HN GLY 40 2.35 +/- 0.07 99.948% * 99.1549% (0.98 9.01 78.59) = 100.000% kept HN ASP- 83 - HN GLY 40 8.61 +/- 0.85 0.050% * 0.0766% (0.34 0.02 0.02) = 0.000% HN LEU 28 - HN GLY 40 17.26 +/- 0.26 0.001% * 0.2125% (0.95 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 23.12 +/- 0.46 0.000% * 0.1876% (0.84 0.02 0.02) = 0.000% HN MET 102 - HN GLY 40 25.04 +/- 4.27 0.000% * 0.1453% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 23.64 +/- 3.63 0.000% * 0.0766% (0.34 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 25.32 +/- 0.57 0.000% * 0.0393% (0.18 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 27.00 +/- 4.37 0.000% * 0.0304% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 46.94 +/-11.48 0.000% * 0.0766% (0.34 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.683, support = 5.66, residual support = 35.1: HA VAL 38 - HN GLY 40 4.14 +/- 0.14 27.107% * 81.5567% (0.98 5.04 10.64) = 63.974% kept O HA VAL 39 - HN GLY 40 3.51 +/- 0.03 72.380% * 17.1982% (0.15 6.76 78.59) = 36.021% kept HA LYS+ 33 - HN GLY 40 8.36 +/- 0.25 0.408% * 0.3120% (0.95 0.02 0.02) = 0.004% HB3 SER 45 - HN GLY 40 10.78 +/- 0.51 0.090% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 40 17.67 +/- 0.70 0.005% * 0.2395% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 40 16.90 +/- 0.34 0.006% * 0.0917% (0.28 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 40 19.71 +/- 0.33 0.002% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 40 23.02 +/- 0.43 0.001% * 0.1125% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 40 22.70 +/- 0.32 0.001% * 0.1018% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 40 38.20 +/- 9.34 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.38, residual support = 28.3: O HA2 GLY 40 - HN GLY 40 2.34 +/- 0.20 100.000% * 99.8579% (0.98 5.38 28.34) = 100.000% kept HA2 GLY 53 - HN GLY 40 26.04 +/- 0.59 0.000% * 0.1421% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1295 (1.87, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 7.46, residual support = 78.6: HB VAL 39 - HN GLY 40 3.42 +/- 0.42 99.144% * 97.9501% (0.87 7.46 78.59) = 99.999% kept QB LYS+ 32 - HN GLY 40 8.75 +/- 0.33 0.472% * 0.1033% (0.34 0.02 0.02) = 0.001% HB VAL 82 - HN GLY 40 10.58 +/- 1.15 0.196% * 0.1033% (0.34 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 40 13.61 +/- 1.03 0.035% * 0.2425% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 40 10.95 +/- 0.23 0.121% * 0.0410% (0.14 0.02 0.02) = 0.000% QB GLU- 60 - HN GLY 40 16.71 +/- 0.53 0.009% * 0.2865% (0.95 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 40 18.66 +/- 2.33 0.007% * 0.2923% (0.97 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 40 16.51 +/- 0.53 0.010% * 0.1137% (0.38 0.02 0.02) = 0.000% QB GLU- 101 - HN GLY 40 21.56 +/- 3.42 0.003% * 0.1959% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLY 40 21.91 +/- 0.53 0.002% * 0.2199% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 40 24.85 +/- 0.45 0.001% * 0.2923% (0.97 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLY 40 25.28 +/- 0.66 0.001% * 0.1593% (0.53 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.23, residual support = 28.3: O HA1 GLY 40 - HN GLY 40 2.79 +/- 0.17 99.945% * 99.0423% (0.98 5.23 28.34) = 100.000% kept HB2 SER 45 - HN GLY 40 9.91 +/- 0.31 0.052% * 0.2501% (0.65 0.02 0.02) = 0.000% HD2 PRO 23 - HN GLY 40 17.16 +/- 0.34 0.002% * 0.2189% (0.57 0.02 0.02) = 0.000% HB THR 106 - HN GLY 40 33.70 +/- 8.51 0.000% * 0.3569% (0.92 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 22.76 +/- 0.30 0.000% * 0.1319% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 8.33, residual support = 43.5: HN THR 41 - HN GLY 40 2.60 +/- 0.17 87.734% * 53.4363% (1.00 8.33 47.41) = 89.299% kept HN VAL 38 - HN GLY 40 3.67 +/- 0.10 12.109% * 46.3940% (0.87 8.34 10.64) = 10.701% kept HN THR 14 - HN GLY 40 9.09 +/- 0.44 0.052% * 0.0778% (0.61 0.02 0.02) = 0.000% QE PHE 16 - HN GLY 40 8.70 +/- 1.03 0.081% * 0.0438% (0.34 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLY 40 10.73 +/- 1.33 0.024% * 0.0482% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.842, support = 3.17, residual support = 45.2: HA THR 41 - HN GLY 40 5.14 +/- 0.16 82.663% * 76.4446% (0.84 3.29 47.41) = 95.422% kept HB THR 11 - HN GLY 40 6.93 +/- 0.42 14.603% * 20.7019% (0.99 0.75 0.02) = 4.565% kept HA THR 14 - HN GLY 40 10.28 +/- 0.68 1.446% * 0.3603% (0.65 0.02 0.02) = 0.008% HA SER 45 - HN GLY 40 11.62 +/- 0.33 0.645% * 0.2290% (0.41 0.02 0.02) = 0.002% HA LYS+ 20 - HN GLY 40 13.21 +/- 0.37 0.297% * 0.2497% (0.45 0.02 0.02) = 0.001% HA ASP- 93 - HN GLY 40 17.44 +/- 0.85 0.058% * 0.5142% (0.92 0.02 0.02) = 0.000% HA ASP- 90 - HN GLY 40 15.75 +/- 1.10 0.109% * 0.2497% (0.45 0.02 0.02) = 0.000% HA MET 96 - HN GLY 40 19.95 +/- 2.55 0.036% * 0.4652% (0.84 0.02 0.02) = 0.000% HA THR 62 - HN GLY 40 16.86 +/- 0.55 0.068% * 0.1719% (0.31 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 40 17.66 +/- 0.93 0.053% * 0.2090% (0.38 0.02 0.02) = 0.000% HA PRO 23 - HN GLY 40 20.34 +/- 0.33 0.022% * 0.4044% (0.73 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 4.57, residual support = 10.6: HB VAL 38 - HN GLY 40 4.79 +/- 0.12 91.241% * 96.1406% (0.57 4.57 10.64) = 99.979% kept QB MET 18 - HN GLY 40 8.73 +/- 0.38 2.580% * 0.3614% (0.49 0.02 0.02) = 0.011% HB VAL 43 - HN GLY 40 7.86 +/- 0.80 5.618% * 0.1300% (0.18 0.02 0.02) = 0.008% HB2 LEU 31 - HN GLY 40 13.65 +/- 0.35 0.175% * 0.4204% (0.57 0.02 0.02) = 0.001% HB ILE 79 - HN GLY 40 13.29 +/- 0.46 0.205% * 0.2533% (0.34 0.02 0.02) = 0.001% QG MET 96 - HN GLY 40 17.80 +/- 3.24 0.075% * 0.5392% (0.73 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLY 40 16.91 +/- 0.62 0.049% * 0.6659% (0.90 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLY 40 19.82 +/- 3.51 0.036% * 0.2533% (0.34 0.02 0.02) = 0.000% HB VAL 97 - HN GLY 40 21.27 +/- 2.56 0.015% * 0.4803% (0.65 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLY 40 24.48 +/- 0.63 0.005% * 0.4504% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLY 40 52.63 +/-11.36 0.000% * 0.3053% (0.41 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.01 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 2.36, residual support = 6.67: HA LEU 37 - HN GLY 40 3.10 +/- 0.11 99.714% * 95.1850% (0.95 2.36 6.67) = 99.998% kept HB THR 14 - HN GLY 40 8.94 +/- 0.80 0.225% * 0.8366% (0.98 0.02 0.02) = 0.002% HA VAL 84 - HN GLY 40 12.18 +/- 0.36 0.028% * 0.8459% (0.99 0.02 0.02) = 0.000% HA THR 85 - HN GLY 40 12.60 +/- 0.99 0.027% * 0.2128% (0.25 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 40 16.98 +/- 0.74 0.004% * 0.8074% (0.95 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 40 21.52 +/- 2.40 0.001% * 0.8535% (1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HN GLY 40 23.64 +/- 0.46 0.001% * 0.1495% (0.18 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 40 55.53 +/-12.26 0.000% * 0.2634% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 40 64.06 +/-12.65 0.000% * 0.8459% (0.99 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1302 (1.75, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 3.83, residual support = 6.67: HB2 LEU 37 - HN GLY 40 5.22 +/- 0.17 53.945% * 81.2173% (0.95 3.70 6.67) = 85.804% kept HG LEU 37 - HN GLY 40 5.43 +/- 0.30 43.958% * 16.4748% (0.15 4.60 6.67) = 14.183% kept HD2 LYS+ 34 - HN GLY 40 10.05 +/- 0.58 1.113% * 0.4643% (1.00 0.02 0.02) = 0.010% HD2 LYS+ 33 - HN GLY 40 10.98 +/- 1.00 0.762% * 0.0919% (0.20 0.02 0.02) = 0.001% QB ARG+ 78 - HN GLY 40 15.63 +/- 0.37 0.075% * 0.4164% (0.90 0.02 0.02) = 0.001% QD1 LEU 71 - HN GLY 40 15.62 +/- 0.32 0.075% * 0.3878% (0.84 0.02 0.02) = 0.001% HB3 LEU 71 - HN GLY 40 19.88 +/- 0.37 0.018% * 0.4633% (1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLY 40 16.77 +/- 0.46 0.049% * 0.0813% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 40 35.50 +/- 8.75 0.005% * 0.4028% (0.87 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1303 (2.21, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 2.76, residual support = 6.69: HG3 GLU- 36 - HN GLY 40 5.04 +/- 0.45 99.059% * 96.4983% (0.99 2.76 6.69) = 99.997% kept QG GLU- 89 - HN GLY 40 13.03 +/- 0.72 0.401% * 0.3430% (0.49 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLY 40 15.42 +/- 0.78 0.139% * 0.4274% (0.61 0.02 0.02) = 0.001% HG3 GLU- 19 - HN GLY 40 16.06 +/- 0.74 0.106% * 0.2645% (0.38 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLY 40 18.86 +/- 0.35 0.039% * 0.5886% (0.84 0.02 0.02) = 0.000% HB2 MET 26 - HN GLY 40 17.45 +/- 0.39 0.063% * 0.3430% (0.49 0.02 0.02) = 0.000% HG LEU 68 - HN GLY 40 18.26 +/- 0.49 0.050% * 0.3430% (0.49 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLY 40 19.79 +/- 0.61 0.029% * 0.2645% (0.38 0.02 0.02) = 0.000% QG GLU- 98 - HN GLY 40 19.08 +/- 2.32 0.046% * 0.1569% (0.22 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 40 21.24 +/- 3.48 0.032% * 0.1959% (0.28 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 40 19.80 +/- 1.07 0.030% * 0.1757% (0.25 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLY 40 25.81 +/- 1.05 0.006% * 0.3990% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.237, support = 0.0198, residual support = 0.0198: HB3 PHE 51 - HN GLY 53 5.25 +/- 0.58 98.989% * 13.4079% (0.24 0.02 0.02) = 98.952% kept HB2 ASP- 75 - HN GLY 53 12.49 +/- 0.68 0.985% * 13.4079% (0.24 0.02 0.02) = 0.985% HB2 ASP- 93 - HN GLY 53 22.30 +/- 1.94 0.018% * 29.8398% (0.53 0.02 0.02) = 0.041% HB2 ASP- 44 - HN GLY 53 26.36 +/- 0.76 0.007% * 43.3444% (0.77 0.02 0.02) = 0.022% Distance limit 3.45 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 1.83, residual support = 3.65: HB2 ASP- 52 - HN GLY 53 3.53 +/- 0.37 93.793% * 96.5807% (0.75 1.83 3.65) = 99.983% kept HE2 LYS+ 58 - HN GLY 53 5.80 +/- 0.85 6.190% * 0.2438% (0.17 0.02 0.75) = 0.017% HD3 ARG+ 47 - HN GLY 53 17.13 +/- 0.97 0.009% * 1.0926% (0.77 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 53 18.81 +/- 1.77 0.006% * 0.4110% (0.29 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 53 20.70 +/- 0.59 0.003% * 0.7951% (0.56 0.02 0.02) = 0.000% HB2 TYR 100 - HN GLY 53 35.36 +/- 2.67 0.000% * 0.8768% (0.62 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.91, residual support = 15.3: O HA2 GLY 53 - HN GLY 53 2.28 +/- 0.11 100.000% * 99.5764% (0.76 2.91 15.34) = 100.000% kept HA2 GLY 40 - HN GLY 53 26.23 +/- 0.58 0.000% * 0.4236% (0.47 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 2.0, residual support = 2.31: HB3 GLN 56 - HN GLY 53 4.02 +/- 0.16 99.880% * 96.1216% (0.62 2.00 2.31) = 99.999% kept HB2 LEU 71 - HN GLY 53 13.28 +/- 0.22 0.079% * 0.9612% (0.62 0.02 0.02) = 0.001% HB3 GLU- 19 - HN GLY 53 18.26 +/- 1.19 0.013% * 1.1898% (0.77 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 53 19.37 +/- 1.03 0.009% * 0.6796% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLY 53 19.27 +/- 0.35 0.008% * 0.5382% (0.35 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 53 19.93 +/- 1.30 0.007% * 0.2102% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 53 22.81 +/- 0.43 0.003% * 0.2993% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 3 structures by 0.22 A, kept. Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.91, residual support = 15.3: O HA1 GLY 53 - HN GLY 53 2.73 +/- 0.13 100.000% * 98.9609% (0.77 2.91 15.34) = 100.000% kept HA VAL 97 - HN GLY 53 27.52 +/- 1.20 0.000% * 0.6804% (0.77 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 65.35 +/-11.42 0.000% * 0.3588% (0.41 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 3.87, residual support = 14.3: QE TYR 77 - HN GLY 53 3.45 +/- 0.08 100.000% *100.0000% (0.47 3.87 14.31) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 4.66, residual support = 25.5: T HN ASP- 54 - HN GLY 53 3.61 +/- 0.21 99.962% * 98.7251% (0.77 4.66 25.46) = 100.000% kept T HN LEU 71 - HN GLY 53 14.33 +/- 0.24 0.027% * 0.2578% (0.47 0.02 0.02) = 0.000% HN ASP- 30 - HN GLY 53 20.59 +/- 0.35 0.003% * 0.3687% (0.67 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 20.97 +/- 1.76 0.003% * 0.1747% (0.32 0.02 0.02) = 0.000% HN LEU 35 - HN GLY 53 19.91 +/- 0.39 0.004% * 0.1450% (0.26 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 24.11 +/- 0.58 0.001% * 0.0744% (0.14 0.02 0.02) = 0.000% HN THR 106 - HN GLY 53 46.06 +/- 5.85 0.000% * 0.1595% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HN GLY 53 64.53 +/-10.90 0.000% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.61, residual support = 17.4: T HN ASP- 55 - HN GLY 53 4.21 +/- 0.11 99.960% * 99.0304% (0.65 4.61 17.37) = 100.000% kept HN ASP- 70 - HN GLY 53 16.19 +/- 0.32 0.032% * 0.3123% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 53 21.32 +/- 2.47 0.008% * 0.1933% (0.29 0.02 0.02) = 0.000% HN SER 103 - HN GLY 53 39.25 +/- 3.87 0.000% * 0.3739% (0.56 0.02 0.02) = 0.000% HN MET 102 - HN GLY 53 36.73 +/- 3.12 0.000% * 0.0902% (0.14 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.707, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 31.82 +/- 3.06 85.044% * 60.9318% (0.73 0.02 0.02) = 89.867% kept QE TYR 107 - HN GLY 53 44.36 +/- 6.31 14.956% * 39.0682% (0.47 0.02 0.02) = 10.133% kept Distance limit 5.02 A violated in 20 structures by 25.90 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 0.02, residual support = 14.3: HA TYR 77 - HN GLY 53 5.98 +/- 0.25 99.982% * 28.5398% (0.75 0.02 14.31) = 99.993% kept HB THR 42 - HN GLY 53 26.45 +/- 0.67 0.014% * 9.1276% (0.24 0.02 0.02) = 0.005% HA MET 102 - HN GLY 53 37.99 +/- 3.60 0.002% * 14.3946% (0.38 0.02 0.02) = 0.001% HA SER 103 - HN GLY 53 39.78 +/- 3.84 0.001% * 16.7428% (0.44 0.02 0.02) = 0.001% HA TYR 107 - HN GLY 53 49.07 +/- 6.58 0.001% * 17.9368% (0.47 0.02 0.02) = 0.000% HA SER 113 - HN GLY 53 62.69 +/-10.55 0.000% * 13.2584% (0.35 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 18 structures by 0.71 A, eliminated. Peak unassigned. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 2.96, residual support = 14.3: QD TYR 77 - HN GLY 53 4.67 +/- 0.13 99.884% * 99.5110% (0.44 2.96 14.31) = 99.999% kept QD TYR 22 - HN GLY 53 14.44 +/- 0.30 0.116% * 0.4890% (0.32 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN GLY 53 23.03 +/- 0.75 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.53 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 0.75, residual support = 0.749: HB3 LYS+ 58 - HN GLY 53 4.71 +/- 0.75 97.878% * 83.8155% (0.56 0.75 0.75) = 99.947% kept HB3 LEU 7 - HN GLY 53 10.74 +/- 0.18 1.063% * 2.9659% (0.75 0.02 0.02) = 0.038% QG2 THR 10 - HN GLY 53 11.22 +/- 0.69 0.708% * 0.7735% (0.20 0.02 0.02) = 0.007% HG3 ARG+ 47 - HN GLY 53 15.48 +/- 0.80 0.095% * 2.4609% (0.62 0.02 0.02) = 0.003% HG LEU 28 - HN GLY 53 16.63 +/- 1.24 0.080% * 2.6658% (0.67 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN GLY 53 16.66 +/- 0.31 0.077% * 1.3778% (0.35 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLY 53 16.73 +/- 0.80 0.060% * 1.3778% (0.35 0.02 0.02) = 0.001% HB3 LEU 35 - HN GLY 53 18.36 +/- 0.50 0.037% * 0.4742% (0.12 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLY 53 47.64 +/- 6.94 0.000% * 2.4609% (0.62 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 53 70.65 +/-12.26 0.000% * 1.1534% (0.29 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 53 73.88 +/-12.95 0.000% * 0.4742% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.13 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 4.22, residual support = 20.9: O HA2 GLY 72 - HN GLY 72 2.31 +/- 0.04 100.000% *100.0000% (0.89 4.22 20.88) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 10.0, residual support = 67.3: T HN LEU 71 - HN GLY 72 2.27 +/- 0.07 99.991% * 99.3415% (0.88 10.00 67.28) = 100.000% kept HN ASP- 30 - HN GLY 72 12.33 +/- 0.30 0.004% * 0.0752% (0.33 0.02 0.02) = 0.000% T HN ASP- 54 - HN GLY 72 15.23 +/- 0.36 0.001% * 0.1456% (0.65 0.02 0.02) = 0.000% HN THR 2 - HN GLY 72 15.36 +/- 0.82 0.001% * 0.1216% (0.54 0.02 0.02) = 0.000% T HN GLU- 8 - HN GLY 72 13.35 +/- 0.19 0.002% * 0.0446% (0.20 0.02 0.02) = 0.000% HN THR 106 - HN GLY 72 37.73 +/- 6.27 0.000% * 0.1739% (0.77 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLY 72 70.98 +/-12.71 0.000% * 0.0976% (0.43 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 4.22, residual support = 20.9: O HA1 GLY 72 - HN GLY 72 2.91 +/- 0.02 99.996% * 98.0946% (0.77 4.22 20.88) = 100.000% kept HA GLU- 98 - HN GLY 72 21.21 +/- 3.04 0.001% * 0.2203% (0.37 0.02 0.02) = 0.000% HA LYS+ 34 - HN GLY 72 18.10 +/- 0.32 0.002% * 0.0827% (0.14 0.02 0.02) = 0.000% HA VAL 84 - HN GLY 72 22.41 +/- 0.73 0.000% * 0.2608% (0.43 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 23.08 +/- 0.92 0.000% * 0.1336% (0.22 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 23.47 +/- 0.34 0.000% * 0.1336% (0.22 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 25.10 +/- 0.67 0.000% * 0.1654% (0.27 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 72 61.12 +/-11.34 0.000% * 0.5252% (0.87 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 72 69.26 +/-12.57 0.000% * 0.1828% (0.30 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 72.10 +/-12.97 0.000% * 0.2011% (0.33 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1323 (0.88, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.226, support = 3.13, residual support = 13.8: QG1 VAL 73 - HN GLY 72 4.20 +/- 0.24 68.332% * 31.1101% (0.14 3.88 18.74) = 66.276% kept QD1 LEU 50 - HN GLY 72 4.98 +/- 0.20 25.084% * 37.9671% (0.43 1.50 3.01) = 29.692% kept QD1 LEU 68 - HN GLY 72 6.59 +/- 0.10 4.772% * 26.8228% (0.16 2.95 13.10) = 3.990% kept QD1 LEU 7 - HN GLY 72 7.88 +/- 0.37 1.713% * 0.7552% (0.65 0.02 0.02) = 0.040% QG2 THR 10 - HN GLY 72 15.83 +/- 0.41 0.025% * 0.8502% (0.73 0.02 0.02) = 0.001% QG2 VAL 38 - HN GLY 72 16.94 +/- 0.42 0.017% * 0.9021% (0.77 0.02 0.02) = 0.000% QG1 VAL 97 - HN GLY 72 16.55 +/- 1.67 0.023% * 0.1605% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 72 17.02 +/- 0.77 0.016% * 0.2315% (0.20 0.02 0.02) = 0.000% QG1 VAL 39 - HN GLY 72 16.69 +/- 0.69 0.019% * 0.1605% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 72 48.79 +/- 8.57 0.000% * 1.0400% (0.89 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.881, support = 5.56, residual support = 35.2: HA ASP- 70 - HN GLY 72 3.81 +/- 0.06 99.468% * 98.2254% (0.88 5.56 35.19) = 99.999% kept HA1 GLY 59 - HN GLY 72 11.25 +/- 0.56 0.160% * 0.2447% (0.61 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLY 72 11.45 +/- 0.34 0.139% * 0.2161% (0.54 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 72 10.87 +/- 0.37 0.189% * 0.0991% (0.25 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 72 14.83 +/- 0.31 0.029% * 0.3438% (0.86 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 72 16.98 +/- 0.30 0.013% * 0.2587% (0.65 0.02 0.02) = 0.000% HB THR 42 - HN GLY 72 23.30 +/- 0.44 0.002% * 0.1337% (0.33 0.02 0.02) = 0.000% HA SER 103 - HN GLY 72 31.13 +/- 5.00 0.001% * 0.0624% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 72 47.64 +/- 9.14 0.000% * 0.2723% (0.68 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 72 40.79 +/- 6.88 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% HA SER 113 - HN GLY 72 55.38 +/-10.23 0.000% * 0.0888% (0.22 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.19, residual support = 67.3: HB2 LEU 71 - HN GLY 72 3.29 +/- 0.04 99.922% * 99.4024% (0.88 8.19 67.28) = 100.000% kept HG3 PRO 23 - HN GLY 72 11.99 +/- 0.16 0.043% * 0.0681% (0.25 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 72 14.27 +/- 1.04 0.017% * 0.0429% (0.16 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 72 15.61 +/- 0.28 0.009% * 0.0836% (0.30 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 72 17.92 +/- 0.98 0.004% * 0.1387% (0.50 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLY 72 20.04 +/- 0.70 0.002% * 0.1962% (0.71 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 72 19.94 +/- 0.53 0.002% * 0.0681% (0.25 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.76, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.777, support = 8.04, residual support = 67.3: HB3 LEU 71 - HN GLY 72 4.17 +/- 0.04 67.045% * 41.5468% (0.71 7.68 67.28) = 61.559% kept QD1 LEU 71 - HN GLY 72 4.77 +/- 0.04 30.065% * 57.8514% (0.88 8.64 67.28) = 38.438% kept HB3 LYS+ 66 - HN GLY 72 7.44 +/- 0.25 2.109% * 0.0417% (0.27 0.02 2.15) = 0.002% HB2 LEU 61 - HN GLY 72 9.05 +/- 0.30 0.655% * 0.0711% (0.47 0.02 0.02) = 0.001% QB ARG+ 78 - HN GLY 72 12.39 +/- 0.15 0.098% * 0.1305% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLY 72 17.40 +/- 0.66 0.013% * 0.1033% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLY 72 17.49 +/- 0.48 0.013% * 0.0461% (0.30 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLY 72 22.64 +/- 0.61 0.003% * 0.0765% (0.50 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 72 40.38 +/- 6.87 0.000% * 0.1325% (0.87 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 0.0187, residual support = 0.0187: HB2 SER 27 - HN GLY 72 10.65 +/- 0.33 63.900% * 21.1190% (0.86 0.02 0.02) = 83.380% kept HB THR 62 - HN GLY 72 13.66 +/- 0.34 14.460% * 11.5133% (0.47 0.02 0.02) = 10.286% kept HA SER 95 - HN GLY 72 14.23 +/- 0.71 11.709% * 3.3765% (0.14 0.02 0.02) = 2.443% HA LEU 35 - HN GLY 72 17.75 +/- 0.38 3.014% * 8.2131% (0.33 0.02 0.02) = 1.529% HA ASP- 55 - HN GLY 72 16.09 +/- 0.22 5.433% * 3.8325% (0.16 0.02 0.02) = 1.286% HA VAL 82 - HN GLY 72 20.04 +/- 0.35 1.450% * 11.5133% (0.47 0.02 0.02) = 1.032% HA LYS+ 109 - HN GLY 72 45.76 +/- 7.85 0.020% * 21.4501% (0.87 0.02 0.02) = 0.027% HA THR 111 - HN GLY 72 50.80 +/- 9.47 0.014% * 18.9823% (0.77 0.02 0.02) = 0.017% Distance limit 4.28 A violated in 20 structures by 6.02 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 3.06, residual support = 4.06: QD LYS+ 66 - HN GLY 72 4.90 +/- 0.40 50.317% * 65.3631% (0.71 2.55 2.15) = 70.688% kept QD LYS+ 69 - HN GLY 72 5.05 +/- 0.69 44.455% * 30.6157% (0.20 4.29 8.68) = 29.253% kept QD LYS+ 58 - HN GLY 72 7.67 +/- 1.32 4.285% * 0.5749% (0.80 0.02 0.02) = 0.053% HB3 LYS+ 58 - HN GLY 72 9.86 +/- 0.25 0.700% * 0.2624% (0.36 0.02 0.02) = 0.004% HB3 GLN 49 - HN GLY 72 13.31 +/- 0.36 0.115% * 0.5354% (0.74 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN GLY 72 15.13 +/- 0.93 0.056% * 0.4655% (0.65 0.02 0.02) = 0.001% HB2 LEU 57 - HN GLY 72 15.87 +/- 0.28 0.040% * 0.6353% (0.88 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN GLY 72 16.90 +/- 0.70 0.028% * 0.5917% (0.82 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 72 23.57 +/- 0.40 0.004% * 0.3373% (0.47 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 72 54.57 +/-10.46 0.000% * 0.6186% (0.86 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 8.85, residual support = 35.2: T HN ASP- 70 - HN GLY 72 3.86 +/- 0.05 99.892% * 99.4813% (0.80 8.85 35.19) = 100.000% kept HN ASP- 52 - HN GLY 72 12.65 +/- 0.30 0.082% * 0.0774% (0.27 0.02 0.02) = 0.000% HN ASP- 55 - HN GLY 72 15.68 +/- 0.29 0.022% * 0.1320% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 72 23.34 +/- 1.64 0.002% * 0.1723% (0.61 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 30.50 +/- 5.14 0.001% * 0.1031% (0.37 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 49.38 +/- 9.70 0.000% * 0.0339% (0.12 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 29 - HN GLY 72 13.08 +/- 0.47 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.47 A violated in 20 structures by 8.61 A, eliminated. Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 12.40 +/- 0.16 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.90 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 3.67, residual support = 13.1: HB3 LEU 68 - HN GLY 72 5.26 +/- 0.20 98.279% * 86.6907% (0.16 3.68 13.10) = 99.968% kept HG3 LYS+ 32 - HN GLY 72 12.82 +/- 0.39 0.492% * 2.5478% (0.84 0.02 0.02) = 0.015% QG2 THR 2 - HN GLY 72 12.80 +/- 0.95 0.514% * 0.7488% (0.25 0.02 0.02) = 0.005% QG2 THR 10 - HN GLY 72 15.83 +/- 0.41 0.136% * 2.4757% (0.82 0.02 0.02) = 0.004% QG2 THR 11 - HN GLY 72 16.77 +/- 0.29 0.096% * 2.6873% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN GLY 72 15.33 +/- 0.27 0.165% * 1.1073% (0.37 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLY 72 18.23 +/- 0.28 0.058% * 2.5992% (0.86 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN GLY 72 14.66 +/- 0.43 0.220% * 0.4717% (0.16 0.02 0.02) = 0.001% QG2 THR 14 - HN GLY 72 19.69 +/- 1.20 0.040% * 0.6716% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 3.99, residual support = 18.7: QG2 VAL 73 - HN GLY 72 5.53 +/- 0.05 79.888% * 96.1411% (0.22 3.99 18.74) = 99.884% kept QD1 ILE 79 - HN GLY 72 7.56 +/- 0.23 12.471% * 0.4298% (0.20 0.02 0.02) = 0.070% QD1 LEU 31 - HN GLY 72 8.97 +/- 0.78 5.183% * 0.4813% (0.22 0.02 0.02) = 0.032% QG2 VAL 4 - HN GLY 72 11.73 +/- 0.16 0.882% * 0.4298% (0.20 0.02 0.02) = 0.005% QD1 ILE 48 - HN GLY 72 11.77 +/- 0.31 0.871% * 0.2978% (0.14 0.02 0.02) = 0.003% QD1 LEU 57 - HN GLY 72 13.34 +/- 0.48 0.419% * 0.4298% (0.20 0.02 0.02) = 0.002% QG1 VAL 82 - HN GLY 72 16.01 +/- 0.50 0.139% * 1.2488% (0.58 0.02 0.02) = 0.002% QG2 THR 10 - HN GLY 72 15.83 +/- 0.41 0.147% * 0.5416% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 7.94, residual support = 90.4: HB3 LYS+ 58 - HN GLY 59 3.66 +/- 0.09 87.420% * 62.5512% (0.30 7.96 90.40) = 92.455% kept HG2 LYS+ 58 - HN GLY 59 5.11 +/- 0.15 12.081% * 36.9339% (0.18 7.72 90.40) = 7.544% kept HG2 ARG+ 78 - HN GLY 59 10.27 +/- 1.07 0.246% * 0.1318% (0.25 0.02 0.02) = 0.001% HG12 ILE 79 - HN GLY 59 10.34 +/- 0.32 0.177% * 0.0276% (0.05 0.02 0.02) = 0.000% HG13 ILE 9 - HN GLY 59 15.35 +/- 0.58 0.017% * 0.1457% (0.28 0.02 0.02) = 0.000% QB ALA 13 - HN GLY 59 15.60 +/- 0.29 0.015% * 0.1146% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 59 14.60 +/- 0.33 0.022% * 0.0708% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 59 14.62 +/- 0.26 0.022% * 0.0244% (0.05 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1335 (4.40, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.215, support = 6.17, residual support = 45.1: O HA1 GLY 59 - HN GLY 59 2.95 +/- 0.01 70.411% * 47.3095% (0.25 4.67 24.58) = 68.801% kept O HA LYS+ 58 - HN GLY 59 3.42 +/- 0.01 29.323% * 51.5101% (0.13 9.48 90.40) = 31.197% kept HA GLN 56 - HN GLY 59 7.52 +/- 0.07 0.259% * 0.2103% (0.26 0.02 0.02) = 0.001% HA ASP- 70 - HN GLY 59 15.01 +/- 0.35 0.004% * 0.2238% (0.28 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 59 18.98 +/- 0.34 0.001% * 0.2103% (0.26 0.02 0.02) = 0.000% HB THR 42 - HN GLY 59 20.99 +/- 0.34 0.001% * 0.1276% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 19.38 +/- 0.32 0.001% * 0.0425% (0.05 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 35.54 +/- 2.97 0.000% * 0.0674% (0.08 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 52.39 +/- 8.39 0.000% * 0.1471% (0.18 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 45.64 +/- 5.78 0.000% * 0.0605% (0.08 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 60.07 +/- 9.60 0.000% * 0.0910% (0.11 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1336 (1.85, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 7.91, residual support = 80.9: HB2 LYS+ 58 - HN GLY 59 3.84 +/- 0.12 60.653% * 64.5857% (0.27 8.57 90.40) = 86.898% kept HB2 LEU 50 - HN GLY 59 4.33 +/- 0.34 31.184% * 13.6917% (0.15 3.35 14.35) = 9.471% kept QB GLU- 60 - HN GLY 59 5.39 +/- 0.11 7.810% * 20.9508% (0.19 3.86 27.80) = 3.630% kept HB VAL 82 - HN GLY 59 12.05 +/- 1.00 0.073% * 0.1647% (0.29 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLY 59 12.41 +/- 0.33 0.054% * 0.1647% (0.29 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 59 10.44 +/- 1.05 0.184% * 0.0259% (0.05 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 59 17.65 +/- 1.52 0.008% * 0.1665% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLY 59 15.09 +/- 0.86 0.018% * 0.0631% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 59 17.20 +/- 0.32 0.007% * 0.1019% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HN GLY 59 17.44 +/- 0.59 0.007% * 0.0332% (0.06 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 59 21.52 +/- 1.58 0.002% * 0.0519% (0.09 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.95, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.301, support = 9.89, residual support = 144.9: HG LEU 57 - HN GLY 59 2.31 +/- 0.33 99.960% * 99.4900% (0.30 9.89 144.89) = 100.000% kept QG2 THR 10 - HN GLY 59 9.94 +/- 0.67 0.034% * 0.1905% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN GLY 59 13.99 +/- 1.23 0.003% * 0.2007% (0.30 0.02 0.02) = 0.000% QG2 VAL 43 - HN GLY 59 14.92 +/- 0.74 0.003% * 0.0502% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HN GLY 59 19.44 +/- 0.48 0.000% * 0.0686% (0.10 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 10.0, residual support = 90.4: T HN LYS+ 58 - HN GLY 59 2.22 +/- 0.08 99.997% * 99.9008% (0.29 10.00 90.40) = 100.000% kept HN THR 10 - HN GLY 59 12.53 +/- 0.52 0.003% * 0.0992% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1339 (0.74, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.243, support = 0.0197, residual support = 0.0197: QD1 LEU 61 - HN GLY 59 6.19 +/- 0.52 70.771% * 24.2745% (0.23 0.02 0.02) = 67.307% kept QG2 ILE 48 - HN GLY 59 7.51 +/- 0.21 23.086% * 31.4823% (0.30 0.02 0.02) = 28.475% kept QG2 THR 10 - HN GLY 59 9.94 +/- 0.67 4.726% * 13.5892% (0.13 0.02 0.02) = 2.516% kept QD2 LEU 35 - HN GLY 59 12.02 +/- 0.52 1.418% * 30.6539% (0.29 0.02 0.02) = 1.703% Distance limit 4.49 A violated in 20 structures by 1.35 A, eliminated. Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 7.39, residual support = 144.9: HA LEU 57 - HN GLY 59 3.42 +/- 0.04 100.000% *100.0000% (0.17 7.39 144.89) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 10.0, residual support = 144.9: QD2 LEU 57 - HN GLY 59 1.84 +/- 0.13 100.000% *100.0000% (0.26 10.00 144.89) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 5.15, residual support = 24.6: O HA2 GLY 59 - HN GLY 59 2.45 +/- 0.06 99.999% * 99.6576% (0.29 5.15 24.58) = 100.000% kept HA VAL 43 - HN GLY 59 17.03 +/- 0.43 0.001% * 0.3424% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.22, support = 7.34, residual support = 99.8: HB3 LYS+ 58 - HN GLY 59 3.66 +/- 0.09 50.318% * 15.6833% (0.12 7.96 90.40) = 38.294% kept HB2 LEU 57 - HN GLY 59 4.26 +/- 0.11 20.388% * 38.4327% (0.29 8.04 144.89) = 38.022% kept HB3 GLN 49 - HN GLY 59 4.38 +/- 0.74 22.361% * 11.5608% (0.26 2.73 0.33) = 12.544% kept QD LYS+ 58 - HN GLY 59 5.23 +/- 0.41 6.767% * 33.9203% (0.26 8.02 90.40) = 11.138% kept HG2 ARG+ 47 - HN GLY 59 10.35 +/- 0.78 0.110% * 0.0875% (0.27 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLY 59 11.93 +/- 0.53 0.043% * 0.0815% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLY 59 18.15 +/- 0.91 0.004% * 0.0670% (0.21 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLY 59 15.63 +/- 0.75 0.009% * 0.0193% (0.06 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 59 23.40 +/- 0.46 0.001% * 0.0552% (0.17 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 59 58.53 +/-10.10 0.000% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.14, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.259, support = 0.0193, residual support = 0.0193: HG3 ARG+ 78 - HN GLY 59 9.60 +/- 0.96 46.092% * 16.5280% (0.28 0.02 0.02) = 50.701% kept QG2 THR 10 - HN GLY 59 9.94 +/- 0.67 36.438% * 15.1957% (0.26 0.02 0.02) = 36.850% kept HB3 LEU 68 - HN GLY 59 13.95 +/- 0.69 5.209% * 16.5280% (0.28 0.02 0.02) = 5.730% kept QG2 THR 14 - HN GLY 59 15.17 +/- 1.11 3.204% * 14.9551% (0.25 0.02 0.02) = 3.189% kept HG2 ARG+ 74 - HN GLY 59 13.72 +/- 0.87 6.438% * 4.4645% (0.08 0.02 0.02) = 1.913% HB3 LYS+ 20 - HN GLY 59 17.13 +/- 0.33 1.439% * 11.5825% (0.19 0.02 0.02) = 1.109% QG2 THR 2 - HN GLY 59 21.22 +/- 0.67 0.399% * 14.3368% (0.24 0.02 0.02) = 0.380% HG3 LYS+ 20 - HN GLY 59 18.93 +/- 0.34 0.775% * 2.4231% (0.04 0.02 0.02) = 0.125% QG2 THR 111 - HN GLY 59 45.84 +/- 7.76 0.007% * 3.9862% (0.07 0.02 0.02) = 0.002% Distance limit 5.37 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.165, support = 7.97, residual support = 90.4: HB3 LYS+ 58 - HN GLY 59 3.66 +/- 0.09 91.549% * 33.1953% (0.14 7.96 90.40) = 85.372% kept HG3 LYS+ 58 - HN GLY 59 5.52 +/- 0.15 7.888% * 66.0133% (0.28 8.03 90.40) = 14.627% kept QG2 THR 10 - HN GLY 59 9.94 +/- 0.67 0.251% * 0.0602% (0.10 0.02 0.02) = 0.000% HG12 ILE 48 - HN GLY 59 11.40 +/- 0.22 0.102% * 0.0593% (0.10 0.02 0.02) = 0.000% QG LYS+ 92 - HN GLY 59 13.11 +/- 2.18 0.107% * 0.0537% (0.09 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLY 59 12.45 +/- 0.60 0.063% * 0.0483% (0.08 0.02 0.02) = 0.000% HB3 LEU 35 - HN GLY 59 14.84 +/- 0.40 0.021% * 0.1125% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN GLY 59 18.10 +/- 0.36 0.006% * 0.1704% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 59 16.54 +/- 0.31 0.011% * 0.0483% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN GLY 59 20.44 +/- 0.39 0.003% * 0.1262% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 59 72.06 +/-12.05 0.000% * 0.1125% (0.19 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.59, residual support = 3.59: HA PHE 51 - HN GLY 59 5.02 +/- 0.13 99.673% * 99.0275% (0.17 3.59 3.59) = 99.997% kept HA LEU 7 - HN GLY 59 13.03 +/- 0.20 0.327% * 0.9725% (0.30 0.02 0.02) = 0.003% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1352 (9.78, 9.78, 127.15 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.86) kept Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 9.91, residual support = 191.7: O HA LEU 57 - HN LYS+ 58 2.19 +/- 0.01 100.000% *100.0000% (0.67 9.91 191.75) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 9.81, residual support = 255.3: O HB3 LYS+ 58 - HN LYS+ 58 2.19 +/- 0.05 96.430% * 55.2301% (0.96 9.85 255.30) = 97.158% kept HG2 LYS+ 58 - HN LYS+ 58 3.90 +/- 0.24 3.510% * 44.3798% (0.90 8.45 255.30) = 2.842% kept HG2 ARG+ 78 - HN LYS+ 58 8.67 +/- 0.98 0.037% * 0.0554% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 58 9.18 +/- 0.66 0.019% * 0.0163% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 58 15.03 +/- 0.24 0.001% * 0.0911% (0.78 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 58 15.57 +/- 0.24 0.001% * 0.1115% (0.96 0.02 0.02) = 0.000% HG13 ILE 9 - HN LYS+ 58 14.53 +/- 0.58 0.001% * 0.0690% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HN LYS+ 58 15.55 +/- 0.21 0.001% * 0.0468% (0.40 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 9.0, residual support = 80.4: HA PHE 51 - HN LYS+ 58 2.82 +/- 0.11 99.962% * 99.6724% (0.92 9.00 80.37) = 100.000% kept HA LEU 7 - HN LYS+ 58 11.40 +/- 0.18 0.023% * 0.0963% (0.40 0.02 0.02) = 0.000% HA THR 11 - HN LYS+ 58 12.97 +/- 0.29 0.011% * 0.1515% (0.63 0.02 0.02) = 0.000% HA MET 46 - HN LYS+ 58 15.56 +/- 0.26 0.004% * 0.0799% (0.33 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 10.0, residual support = 90.4: T HN GLY 59 - HN LYS+ 58 2.22 +/- 0.08 99.978% * 99.9040% (0.97 10.00 90.40) = 100.000% kept HE22 GLN 56 - HN LYS+ 58 9.41 +/- 0.87 0.021% * 0.0273% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HN LYS+ 58 16.18 +/- 1.33 0.001% * 0.0688% (0.33 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.86, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.874, support = 9.46, residual support = 234.2: O HB2 LYS+ 58 - HN LYS+ 58 3.30 +/- 0.11 63.488% * 83.5466% (0.92 10.00 255.30) = 90.527% kept HB2 LEU 50 - HN LYS+ 58 3.65 +/- 0.18 35.804% * 15.4993% (0.40 4.27 32.06) = 9.471% kept QB GLU- 60 - HN LYS+ 58 7.17 +/- 0.14 0.603% * 0.1283% (0.71 0.02 0.64) = 0.001% HB VAL 82 - HN LYS+ 58 12.48 +/- 0.65 0.023% * 0.1671% (0.92 0.02 0.02) = 0.000% QB LYS+ 32 - HN LYS+ 58 12.83 +/- 0.32 0.018% * 0.1671% (0.92 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 11.49 +/- 1.14 0.045% * 0.0350% (0.19 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 58 16.07 +/- 1.54 0.006% * 0.1705% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 58 16.81 +/- 0.26 0.004% * 0.1213% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 58 15.54 +/- 0.89 0.006% * 0.0545% (0.30 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 17.52 +/- 0.64 0.003% * 0.0440% (0.24 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 58 22.53 +/- 1.65 0.001% * 0.0663% (0.37 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 10.0, residual support = 191.7: QD2 LEU 57 - HN LYS+ 58 2.14 +/- 0.17 100.000% *100.0000% (0.75 10.00 191.75) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.363, support = 9.78, residual support = 253.5: O HB3 LYS+ 58 - HN LYS+ 58 2.19 +/- 0.05 91.615% * 23.8728% (0.35 9.85 255.30) = 90.532% kept QD LYS+ 58 - HN LYS+ 58 4.45 +/- 0.72 5.533% * 29.4232% (0.48 8.82 255.30) = 6.739% kept HB2 LEU 57 - HN LYS+ 58 4.38 +/- 0.03 1.427% * 46.0496% (0.67 9.78 191.75) = 2.721% kept HB3 GLN 49 - HN LYS+ 58 4.58 +/- 0.73 1.411% * 0.1359% (0.97 0.02 0.02) = 0.008% QD LYS+ 66 - HN LYS+ 58 12.55 +/- 0.51 0.003% * 0.1368% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 58 11.69 +/- 0.74 0.004% * 0.0721% (0.51 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 58 11.00 +/- 0.20 0.006% * 0.0305% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 58 17.94 +/- 0.90 0.000% * 0.0423% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 58 23.17 +/- 0.48 0.000% * 0.1265% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 58 22.06 +/- 0.71 0.000% * 0.0271% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 58 58.83 +/-10.38 0.000% * 0.0831% (0.59 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1372 (4.38, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 10.0, residual support = 255.3: O HA LYS+ 58 - HN LYS+ 58 2.91 +/- 0.01 94.550% * 98.9904% (0.88 10.00 255.30) = 99.995% kept HA1 GLY 59 - HN LYS+ 58 4.88 +/- 0.07 4.267% * 0.0829% (0.37 0.02 90.40) = 0.004% HA GLN 56 - HN LYS+ 58 6.04 +/- 0.07 1.174% * 0.0908% (0.40 0.02 0.02) = 0.001% HA ASP- 70 - HN LYS+ 58 15.09 +/- 0.24 0.005% * 0.2038% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - HN LYS+ 58 19.24 +/- 0.31 0.001% * 0.2130% (0.94 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 58 18.36 +/- 0.32 0.001% * 0.1250% (0.55 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 58 18.33 +/- 0.36 0.002% * 0.0437% (0.19 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 21.82 +/- 0.32 0.001% * 0.0341% (0.15 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 52.83 +/- 8.72 0.000% * 0.2164% (0.96 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.94, 9.49, 128.40 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 10.0, residual support = 191.7: HG LEU 57 - HN LYS+ 58 3.56 +/- 0.25 98.264% * 99.0671% (0.71 10.00 191.75) = 99.998% kept QG2 THR 10 - HN LYS+ 58 9.18 +/- 0.66 0.425% * 0.2532% (0.91 0.02 0.02) = 0.001% QG1 VAL 73 - HN LYS+ 58 7.60 +/- 0.27 1.208% * 0.0842% (0.30 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN LYS+ 58 12.80 +/- 1.14 0.056% * 0.2085% (0.75 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 58 13.74 +/- 0.98 0.038% * 0.0842% (0.30 0.02 0.02) = 0.000% QD1 LEU 37 - HN LYS+ 58 19.17 +/- 0.53 0.005% * 0.2185% (0.78 0.02 0.02) = 0.000% QG1 VAL 97 - HN LYS+ 58 20.39 +/- 1.57 0.005% * 0.0842% (0.30 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 10.0, residual support = 191.7: QD1 LEU 57 - HN LYS+ 58 4.57 +/- 0.41 77.703% * 99.1426% (0.92 10.00 191.75) = 99.954% kept QD1 ILE 79 - HN LYS+ 58 6.15 +/- 0.40 14.138% * 0.1983% (0.92 0.02 0.02) = 0.036% QG2 VAL 73 - HN LYS+ 58 8.55 +/- 0.30 1.969% * 0.1935% (0.90 0.02 0.02) = 0.005% QG2 ILE 48 - HN LYS+ 58 7.71 +/- 0.21 3.617% * 0.0367% (0.17 0.02 0.02) = 0.002% QG1 VAL 82 - HN LYS+ 58 9.88 +/- 0.68 0.894% * 0.1103% (0.51 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 58 9.18 +/- 0.66 1.338% * 0.0737% (0.34 0.02 0.02) = 0.001% QD2 LEU 35 - HN LYS+ 58 11.58 +/- 0.50 0.317% * 0.0467% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN LYS+ 58 17.67 +/- 0.29 0.025% * 0.1983% (0.92 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 7.73, residual support = 57.5: T HN ASP- 52 - HN LYS+ 58 4.56 +/- 0.14 96.248% * 98.6881% (0.51 7.73 57.54) = 99.994% kept HN ASP- 55 - HN LYS+ 58 7.91 +/- 0.11 3.597% * 0.1498% (0.30 0.02 0.02) = 0.006% HN ASP- 90 - HN LYS+ 58 16.11 +/- 2.00 0.087% * 0.4351% (0.88 0.02 0.02) = 0.000% HN ASP- 70 - HN LYS+ 58 15.31 +/- 0.20 0.068% * 0.4841% (0.97 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 58 35.78 +/- 3.10 0.001% * 0.1080% (0.22 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 54.52 +/- 9.30 0.000% * 0.1349% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 7.13, residual support = 90.4: HA2 GLY 59 - HN LYS+ 58 4.64 +/- 0.11 100.000% *100.0000% (0.17 7.13 90.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 7.97, residual support = 80.4: QD PHE 51 - HN LYS+ 58 3.86 +/- 0.26 99.905% * 99.6557% (0.67 7.97 80.37) = 100.000% kept QD TYR 5 - HN LYS+ 58 12.45 +/- 0.23 0.095% * 0.3443% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.755, support = 4.66, residual support = 102.0: O HB ILE 9 - HN ILE 9 2.30 +/- 0.14 76.946% * 65.5650% (0.76 4.85 108.11) = 91.742% kept QB MET 18 - HN ILE 9 3.10 +/- 0.27 14.484% * 31.3265% (0.68 2.58 34.16) = 8.251% kept HG3 GLU- 60 - HN ILE 48 3.59 +/- 0.40 6.979% * 0.0280% (0.08 0.02 13.26) = 0.004% HB ILE 79 - HN ILE 9 5.64 +/- 0.35 0.369% * 0.2954% (0.83 0.02 9.34) = 0.002% HB2 GLU- 19 - HN ILE 9 5.48 +/- 0.39 0.484% * 0.1721% (0.48 0.02 0.02) = 0.002% HG3 GLN 49 - HN ILE 48 5.57 +/- 0.73 0.596% * 0.0078% (0.02 0.02 49.26) = 0.000% HB3 LYS+ 34 - HN ILE 9 9.91 +/- 0.69 0.012% * 0.3171% (0.89 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 48 7.53 +/- 0.61 0.088% * 0.0265% (0.07 0.02 12.94) = 0.000% HG3 MET 46 - HN ILE 9 13.03 +/- 0.47 0.002% * 0.3345% (0.94 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 9.30 +/- 0.16 0.018% * 0.0234% (0.07 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 9 15.75 +/- 0.47 0.001% * 0.3536% (1.00 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 9 13.64 +/- 0.57 0.002% * 0.1327% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 9 13.71 +/- 0.28 0.002% * 0.0983% (0.28 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 12.48 +/- 1.96 0.006% * 0.0126% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN ILE 48 12.75 +/- 0.25 0.003% * 0.0192% (0.05 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 48 13.04 +/- 0.29 0.002% * 0.0214% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 13.41 +/- 0.40 0.002% * 0.0251% (0.07 0.02 0.02) = 0.000% QG MET 96 - HN ILE 9 21.30 +/- 2.36 0.000% * 0.1585% (0.45 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 15.48 +/- 2.05 0.002% * 0.0147% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 9 24.63 +/- 2.72 0.000% * 0.2954% (0.83 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 17.51 +/- 2.37 0.001% * 0.0234% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 14.13 +/- 0.66 0.002% * 0.0105% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 9 25.17 +/- 2.09 0.000% * 0.1860% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 29.39 +/- 3.61 0.000% * 0.2288% (0.64 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 18.35 +/- 0.52 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 23.97 +/- 2.89 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 57.90 +/-11.71 0.000% * 0.2702% (0.76 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 56.69 +/- 9.04 0.000% * 0.0214% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 2.45, residual support = 5.08: O HA GLU- 8 - HN ILE 9 2.27 +/- 0.05 99.978% * 99.2880% (0.60 2.45 5.08) = 100.000% kept HA PHE 16 - HN ILE 9 9.42 +/- 0.31 0.020% * 0.6001% (0.45 0.02 0.02) = 0.000% HA GLU- 8 - HN ILE 48 14.19 +/- 0.18 0.002% * 0.0643% (0.05 0.02 0.02) = 0.000% HA PHE 16 - HN ILE 48 18.30 +/- 0.48 0.000% * 0.0476% (0.04 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.84, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.178, support = 1.76, residual support = 9.92: QB LYS+ 32 - HN ILE 48 5.11 +/- 0.27 30.932% * 4.6594% (0.06 1.12 10.03) = 25.322% kept QB GLU- 60 - HN ILE 48 5.20 +/- 0.48 29.802% * 3.2477% (0.01 3.40 13.26) = 17.005% kept HB VAL 82 - HN ILE 48 6.79 +/- 1.29 10.463% * 8.6029% (0.06 2.06 17.87) = 15.815% kept HG3 PRO 17 - HN ILE 9 7.99 +/- 0.69 2.537% * 29.0763% (0.72 0.58 0.02) = 12.961% kept HB3 MET 46 - HN ILE 48 6.17 +/- 0.60 11.369% * 5.2720% (0.02 3.13 12.94) = 10.531% kept HG LEU 35 - HN ILE 9 7.36 +/- 0.46 3.774% * 11.3063% (0.48 0.34 2.82) = 7.496% kept HG2 LYS+ 32 - HN ILE 48 7.59 +/- 0.72 3.573% * 10.3113% (0.07 2.11 10.03) = 6.472% kept HB2 LEU 35 - HN ILE 9 8.53 +/- 0.51 1.529% * 10.1539% (0.48 0.30 2.82) = 2.727% kept HB2 LEU 50 - HN ILE 48 9.50 +/- 0.15 0.749% * 11.0602% (0.08 2.10 0.37) = 1.456% QB LYS+ 32 - HN ILE 9 10.96 +/- 0.26 0.328% * 1.0528% (0.76 0.02 0.02) = 0.061% HB VAL 82 - HN ILE 9 12.07 +/- 1.41 0.273% * 1.0528% (0.76 0.02 0.02) = 0.051% HB2 LEU 50 - HN ILE 9 12.97 +/- 0.25 0.117% * 1.3295% (0.96 0.02 0.02) = 0.027% HG2 LYS+ 32 - HN ILE 9 13.32 +/- 0.62 0.106% * 1.2355% (0.89 0.02 0.02) = 0.023% HB2 LEU 35 - HN ILE 48 8.10 +/- 0.39 2.027% * 0.0531% (0.04 0.02 0.02) = 0.019% HG LEU 35 - HN ILE 48 8.45 +/- 0.88 1.883% * 0.0531% (0.04 0.02 0.02) = 0.018% HB3 MET 46 - HN ILE 9 13.38 +/- 0.46 0.097% * 0.4252% (0.31 0.02 0.02) = 0.007% HB2 LYS+ 58 - HN ILE 9 14.98 +/- 0.31 0.049% * 0.5170% (0.37 0.02 0.02) = 0.004% HB2 LYS+ 58 - HN ILE 48 11.08 +/- 0.59 0.302% * 0.0410% (0.03 0.02 0.02) = 0.002% QB GLU- 60 - HN ILE 9 15.28 +/- 0.38 0.043% * 0.2413% (0.17 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN ILE 9 18.74 +/- 0.58 0.013% * 0.2126% (0.15 0.02 0.02) = 0.000% HG3 PRO 17 - HN ILE 48 18.19 +/- 1.15 0.017% * 0.0793% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 48 17.79 +/- 0.32 0.017% * 0.0168% (0.01 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) kept Peak 1385 (1.49, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.676, support = 4.35, residual support = 103.9: HG12 ILE 9 - HN ILE 9 3.39 +/- 0.37 67.828% * 82.5928% (0.72 4.10 108.11) = 92.792% kept HB3 ARG+ 47 - HN ILE 48 3.97 +/- 0.31 29.112% * 14.9398% (0.07 7.58 49.10) = 7.204% kept HB2 LYS+ 21 - HN ILE 9 8.86 +/- 0.45 0.244% * 0.4439% (0.80 0.02 0.94) = 0.002% HG12 ILE 79 - HN ILE 9 8.03 +/- 0.40 0.432% * 0.1541% (0.28 0.02 9.34) = 0.001% QD LYS+ 32 - HN ILE 48 6.38 +/- 0.58 1.839% * 0.0122% (0.02 0.02 10.03) = 0.000% HB3 ARG+ 47 - HN ILE 9 13.41 +/- 0.63 0.020% * 0.4971% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 13.71 +/- 0.21 0.017% * 0.5089% (0.91 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 9 14.02 +/- 0.33 0.015% * 0.5350% (0.96 0.02 0.02) = 0.000% HG12 ILE 79 - HN ILE 48 8.44 +/- 0.35 0.332% * 0.0122% (0.02 0.02 0.02) = 0.000% QD LYS+ 32 - HN ILE 9 13.55 +/- 0.43 0.018% * 0.1541% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 10.94 +/- 0.26 0.066% * 0.0403% (0.07 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 48 11.59 +/- 0.41 0.045% * 0.0424% (0.08 0.02 0.89) = 0.000% HG12 ILE 9 - HN ILE 48 12.70 +/- 0.50 0.029% * 0.0319% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.47 +/- 0.28 0.003% * 0.0352% (0.06 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1386 (0.85, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.93, support = 4.63, residual support = 107.8: QD1 ILE 9 - HN ILE 9 2.55 +/- 0.50 81.163% * 38.8014% (0.94 4.56 108.11) = 86.688% kept QG2 ILE 9 - HN ILE 9 3.64 +/- 0.09 11.837% * 40.0836% (0.86 5.14 108.11) = 13.060% kept QG2 THR 10 - HN ILE 9 6.33 +/- 0.06 0.451% * 19.8207% (0.74 2.99 55.08) = 0.246% QG2 ILE 79 - HN ILE 9 5.51 +/- 0.32 1.017% * 0.1018% (0.56 0.02 9.34) = 0.003% QG2 VAL 84 - HN ILE 48 4.71 +/- 0.41 3.564% * 0.0086% (0.05 0.02 0.02) = 0.001% QD1 LEU 7 - HN ILE 9 6.71 +/- 0.25 0.318% * 0.0875% (0.48 0.02 0.65) = 0.001% QD2 LEU 37 - HN ILE 9 9.48 +/- 0.63 0.045% * 0.1735% (0.96 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 9 9.63 +/- 0.32 0.037% * 0.1781% (0.99 0.02 0.02) = 0.000% QG2 ILE 79 - HN ILE 48 5.84 +/- 0.18 0.755% * 0.0081% (0.04 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 48 6.57 +/- 0.30 0.427% * 0.0128% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 9 9.93 +/- 0.41 0.030% * 0.1501% (0.83 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 9 11.03 +/- 0.27 0.016% * 0.1305% (0.72 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 48 8.43 +/- 0.37 0.077% * 0.0119% (0.07 0.02 0.02) = 0.000% QD1 ILE 9 - HN ILE 48 9.28 +/- 0.41 0.053% * 0.0135% (0.07 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 9 13.30 +/- 0.31 0.005% * 0.1090% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - HN ILE 48 9.44 +/- 0.43 0.047% * 0.0124% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.048% * 0.0105% (0.06 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 48 9.39 +/- 0.17 0.042% * 0.0103% (0.06 0.02 0.37) = 0.000% QG1 VAL 84 - HN ILE 9 15.61 +/- 0.25 0.002% * 0.1612% (0.89 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 48 10.78 +/- 0.35 0.018% * 0.0141% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN ILE 48 10.48 +/- 0.73 0.025% * 0.0069% (0.04 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 48 11.50 +/- 0.69 0.011% * 0.0137% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 9 17.31 +/- 0.33 0.001% * 0.0739% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 12.00 +/- 0.30 0.009% * 0.0059% (0.03 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 5.31, residual support = 108.1: O HA ILE 9 - HN ILE 9 2.90 +/- 0.01 99.957% * 99.9702% (0.83 5.31 108.11) = 100.000% kept HA ILE 9 - HN ILE 48 10.54 +/- 0.20 0.043% * 0.0298% (0.07 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 4.46, residual support = 34.2: T HN MET 18 - HN ILE 9 3.22 +/- 0.30 92.365% * 99.2738% (0.86 4.46 34.16) = 99.999% kept HN THR 62 - HN ILE 48 5.01 +/- 0.27 7.569% * 0.0101% (0.02 0.02 0.02) = 0.001% HN TYR 5 - HN ILE 9 11.94 +/- 0.41 0.042% * 0.5122% (0.99 0.02 0.02) = 0.000% HN THR 62 - HN ILE 9 15.91 +/- 0.45 0.008% * 0.1280% (0.25 0.02 0.02) = 0.000% T HN MET 18 - HN ILE 48 14.53 +/- 0.44 0.012% * 0.0353% (0.07 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 48 16.90 +/- 0.28 0.005% * 0.0406% (0.08 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 2.45, residual support = 5.08: HN GLU- 8 - HN ILE 9 4.49 +/- 0.07 99.548% * 96.5788% (0.98 2.45 5.08) = 99.999% kept HN GLY 25 - HN ILE 9 16.32 +/- 0.39 0.043% * 0.5851% (0.72 0.02 0.02) = 0.000% HN GLU- 8 - HN ILE 48 12.87 +/- 0.19 0.182% * 0.0626% (0.08 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 9 17.16 +/- 0.30 0.032% * 0.3024% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 9 21.23 +/- 1.14 0.009% * 0.6989% (0.86 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 48 13.50 +/- 0.28 0.137% * 0.0240% (0.03 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 48 17.50 +/- 0.33 0.029% * 0.0464% (0.06 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 9 28.49 +/- 2.87 0.002% * 0.2748% (0.34 0.02 0.02) = 0.000% HN THR 106 - HN ILE 9 39.17 +/- 7.16 0.001% * 0.4887% (0.60 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 21.14 +/- 2.38 0.013% * 0.0218% (0.03 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 25.01 +/- 1.38 0.004% * 0.0554% (0.07 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 35.31 +/- 5.48 0.001% * 0.0387% (0.05 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 9 70.64 +/-13.55 0.000% * 0.7622% (0.94 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 69.81 +/-10.97 0.000% * 0.0604% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 2.91, residual support = 51.9: QG2 THR 10 - HN ILE 9 6.33 +/- 0.06 19.561% * 89.1389% (0.98 2.99 55.08) = 88.722% kept QB ALA 81 - HN ILE 48 5.32 +/- 0.16 55.678% * 3.4282% (0.04 2.71 30.83) = 9.713% kept HB3 LEU 50 - HN ILE 48 8.12 +/- 0.15 4.425% * 5.8288% (0.08 2.47 0.37) = 1.312% QB ALA 81 - HN ILE 9 6.76 +/- 0.30 13.710% * 0.3194% (0.52 0.02 3.21) = 0.223% HB3 LEU 50 - HN ILE 9 12.38 +/- 0.24 0.350% * 0.5951% (0.98 0.02 0.02) = 0.011% QD2 LEU 71 - HN ILE 48 8.24 +/- 0.28 4.111% * 0.0472% (0.08 0.02 0.02) = 0.010% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 2.013% * 0.0473% (0.08 0.02 0.02) = 0.005% QD2 LEU 71 - HN ILE 9 14.23 +/- 0.30 0.151% * 0.5951% (0.98 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.0603, support = 3.64, residual support = 13.3: HG2 GLU- 60 - HN ILE 48 3.55 +/- 0.57 99.952% * 91.8414% (0.06 3.64 13.26) = 99.998% kept HG2 GLU- 60 - HN ILE 9 15.18 +/- 0.66 0.021% * 6.3766% (0.76 0.02 0.02) = 0.001% HG2 GLN 56 - HN ILE 9 17.04 +/- 0.67 0.013% * 1.6512% (0.20 0.02 0.02) = 0.000% HG2 GLN 56 - HN ILE 48 17.00 +/- 0.91 0.014% * 0.1308% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.67, residual support = 74.0: O HA GLN 49 - HN LEU 50 2.33 +/- 0.04 100.000% * 98.8630% (0.19 6.67 73.98) = 100.000% kept HA GLN 49 - HN ARG+ 110 48.35 +/- 7.66 0.000% * 1.1370% (0.71 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 1.0, residual support = 4.2: O HA LYS+ 109 - HN ARG+ 110 2.18 +/- 0.00 99.287% * 90.1062% (0.88 1.00 4.20) = 99.985% kept HA THR 111 - HN ARG+ 110 5.04 +/- 0.26 0.684% * 1.9917% (0.97 0.02 1.00) = 0.015% HB THR 62 - HN LEU 50 10.36 +/- 0.17 0.009% * 0.4700% (0.23 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 50 9.61 +/- 0.24 0.014% * 0.1167% (0.06 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 50 13.80 +/- 0.40 0.002% * 0.4005% (0.20 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 11.84 +/- 0.68 0.004% * 0.1037% (0.05 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 14.50 +/- 0.35 0.001% * 0.3390% (0.17 0.02 0.02) = 0.000% HA LEU 35 - HN ARG+ 110 42.13 +/- 9.25 0.000% * 1.5357% (0.75 0.02 0.02) = 0.000% HB2 SER 27 - HN ARG+ 110 39.48 +/- 7.01 0.000% * 1.2999% (0.63 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 44.69 +/- 6.05 0.000% * 1.8021% (0.88 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 46.40 +/-10.04 0.000% * 0.3977% (0.19 0.02 0.02) = 0.000% HA LEU 71 - HN ARG+ 110 46.11 +/- 7.49 0.000% * 0.4474% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 48.20 +/- 7.18 0.000% * 0.4700% (0.23 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 53.18 +/- 8.87 0.000% * 0.5194% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.16, support = 7.5, residual support = 190.8: O HA LEU 28 - HN LEU 28 2.72 +/- 0.01 87.102% * 43.5479% (0.15 7.62 216.97) = 84.458% kept HB3 SER 27 - HN LEU 28 3.77 +/- 0.17 12.807% * 54.4990% (0.21 6.88 48.65) = 15.541% kept HD3 PRO 23 - HN LEU 28 8.68 +/- 0.17 0.083% * 0.3923% (0.52 0.02 0.02) = 0.001% HA GLU- 36 - HN LEU 28 13.78 +/- 0.30 0.005% * 0.3526% (0.46 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 28 17.13 +/- 0.34 0.001% * 0.3728% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HN LEU 28 19.71 +/- 0.73 0.001% * 0.5032% (0.66 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 28 20.02 +/- 0.85 0.001% * 0.3321% (0.44 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.35, 8.31, 122.50 ppm): 12 chemical-shift based assignments, quality = 0.577, support = 7.65, residual support = 217.0: O HB3 LEU 28 - HN LEU 28 2.94 +/- 0.58 62.517% * 73.5939% (0.65 7.57 216.97) = 83.035% kept HG LEU 28 - HN LEU 28 3.44 +/- 0.95 37.424% * 25.1169% (0.21 8.08 216.97) = 16.965% kept HB3 LEU 35 - HN LEU 28 11.12 +/- 0.55 0.017% * 0.1304% (0.44 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 28 11.90 +/- 0.24 0.013% * 0.1540% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 28 13.22 +/- 0.82 0.007% * 0.1906% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 28 13.77 +/- 0.47 0.006% * 0.1945% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 28 13.85 +/- 0.27 0.005% * 0.1293% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 14.19 +/- 0.46 0.005% * 0.0503% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 15.05 +/- 0.40 0.003% * 0.0570% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 28 15.34 +/- 0.38 0.003% * 0.0622% (0.21 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 28 35.43 +/- 5.64 0.000% * 0.1906% (0.64 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 64.45 +/-10.01 0.000% * 0.1304% (0.44 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 7.57, residual support = 217.0: O HB2 LEU 28 - HN LEU 28 2.46 +/- 0.32 99.954% * 99.5497% (0.67 7.57 216.97) = 100.000% kept HB2 LYS+ 34 - HN LEU 28 10.24 +/- 0.38 0.026% * 0.0996% (0.25 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 28 10.83 +/- 0.74 0.020% * 0.0996% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 28 21.50 +/- 1.00 0.000% * 0.2511% (0.64 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 7.04, residual support = 48.6: O HA SER 27 - HN LEU 28 2.36 +/- 0.03 99.818% * 99.0305% (0.56 7.04 48.65) = 99.999% kept HA ASP- 63 - HN LEU 28 6.80 +/- 0.25 0.181% * 0.3023% (0.61 0.02 10.67) = 0.001% HA ASP- 52 - HN LEU 28 17.66 +/- 0.21 0.001% * 0.1511% (0.30 0.02 0.02) = 0.000% HA MET 18 - HN LEU 28 19.71 +/- 0.43 0.000% * 0.1908% (0.38 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 28 21.86 +/- 0.66 0.000% * 0.3253% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 7.64, residual support = 217.0: QD1 LEU 28 - HN LEU 28 3.76 +/- 0.52 100.000% *100.0000% (0.12 7.64 216.97) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.133, support = 7.83, residual support = 216.1: QD2 LEU 28 - HN LEU 28 3.58 +/- 0.70 71.039% * 94.2320% (0.13 7.86 216.97) = 99.603% kept HG LEU 71 - HN LEU 28 4.68 +/- 0.44 25.607% * 0.9260% (0.52 0.02 1.28) = 0.353% QD2 LEU 61 - HN LEU 28 6.79 +/- 0.40 2.225% * 1.0510% (0.59 0.02 24.98) = 0.035% QG2 ILE 79 - HN LEU 28 8.08 +/- 0.35 0.636% * 0.7349% (0.41 0.02 0.02) = 0.007% QG2 VAL 84 - HN LEU 28 11.96 +/- 0.59 0.057% * 0.6860% (0.38 0.02 0.02) = 0.001% QD2 LEU 7 - HN LEU 28 9.89 +/- 0.37 0.198% * 0.1870% (0.10 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 28 10.48 +/- 0.56 0.126% * 0.2698% (0.15 0.02 0.02) = 0.001% QG2 ILE 9 - HN LEU 28 12.52 +/- 0.65 0.043% * 0.3740% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 15.05 +/- 0.40 0.015% * 0.7892% (0.44 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 28 13.02 +/- 0.49 0.034% * 0.3369% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 28 14.12 +/- 0.37 0.022% * 0.4133% (0.23 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 2 structures by 0.11 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 10.0, residual support = 114.4: T HN ASN 29 - HN LEU 28 2.92 +/- 0.07 100.000% *100.0000% (0.67 10.00 114.45) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 7.4, residual support = 166.7: HA2 GLY 64 - HN LEU 28 3.33 +/- 0.97 100.000% *100.0000% (0.67 7.40 166.72) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 7.86, residual support = 48.6: HB2 SER 27 - HN LEU 28 2.90 +/- 0.09 99.729% * 98.5923% (0.46 7.86 48.65) = 99.999% kept HA SER 95 - HN LEU 28 8.35 +/- 0.58 0.187% * 0.2654% (0.49 0.02 0.02) = 0.001% HA LYS+ 69 - HN LEU 28 9.78 +/- 0.31 0.070% * 0.0640% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN LEU 28 13.65 +/- 0.52 0.010% * 0.1923% (0.36 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 28 16.08 +/- 0.49 0.003% * 0.3654% (0.68 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 28 19.79 +/- 0.28 0.001% * 0.2793% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 28 39.81 +/- 6.53 0.000% * 0.1502% (0.28 0.02 0.02) = 0.000% HA THR 111 - HN LEU 28 45.14 +/- 8.06 0.000% * 0.0911% (0.17 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 1.97, residual support = 6.75: HN LYS+ 66 - HN LEU 28 3.84 +/- 0.30 99.983% * 99.2444% (0.59 1.97 6.75) = 100.000% kept HD22 ASN 12 - HN LEU 28 18.21 +/- 0.75 0.010% * 0.3589% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HN LEU 28 19.94 +/- 0.92 0.007% * 0.3967% (0.23 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 6.24, residual support = 48.6: T HN SER 27 - HN LEU 28 4.56 +/- 0.07 100.000% *100.0000% (0.67 6.24 48.65) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1407 (4.56, 8.34, 122.86 ppm): 21 chemical-shift based assignments, quality = 0.611, support = 4.45, residual support = 16.9: O HA TYR 100 - HN GLU- 101 2.50 +/- 0.28 63.905% * 98.3349% (0.61 4.45 16.95) = 99.992% kept O HA ASP- 112 - HN ASP- 112 2.76 +/- 0.02 36.086% * 0.0136% (0.02 0.02 0.81) = 0.008% HA ASP- 105 - HN GLU- 101 14.40 +/- 1.28 0.002% * 0.0823% (0.11 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 101 19.28 +/- 4.00 0.001% * 0.1692% (0.23 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 16.26 +/- 0.34 0.001% * 0.0465% (0.06 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 17.99 +/- 2.89 0.001% * 0.0357% (0.05 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 14.21 +/- 0.53 0.002% * 0.0137% (0.02 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 101 24.90 +/- 3.20 0.000% * 0.1878% (0.26 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 15.31 +/- 0.30 0.001% * 0.0122% (0.02 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 16.30 +/- 1.42 0.001% * 0.0152% (0.02 0.02 0.02) = 0.000% HB THR 10 - HN GLU- 101 30.45 +/- 2.65 0.000% * 0.5756% (0.80 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 101 28.09 +/- 3.76 0.000% * 0.1517% (0.21 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 21.64 +/- 1.02 0.000% * 0.0136% (0.02 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 35.17 +/- 3.24 0.000% * 0.0823% (0.11 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 35.86 +/- 3.17 0.000% * 0.0731% (0.10 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 29.33 +/- 4.91 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 54.53 +/-11.13 0.000% * 0.0952% (0.13 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 49.74 +/-11.70 0.000% * 0.0251% (0.03 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 47.82 +/- 9.19 0.000% * 0.0280% (0.04 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 53.26 +/- 9.41 0.000% * 0.0311% (0.04 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 47.49 +/- 9.30 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) kept HN LEU 28 - HN LEU 28 (0.02) kept Peak 1409 (1.88, 8.34, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 15.5: O QB GLU- 101 - HN GLU- 101 2.29 +/- 0.16 98.870% * 94.9274% (0.75 3.55 15.49) = 99.996% kept QB GLU- 98 - HN GLU- 101 6.85 +/- 1.25 0.671% * 0.5849% (0.82 0.02 0.02) = 0.004% HB2 LYS+ 66 - HN LEU 28 6.45 +/- 0.34 0.217% * 0.0074% (0.01 0.02 6.75) = 0.000% QB LYS+ 32 - HN LEU 28 7.08 +/- 0.36 0.142% * 0.0074% (0.01 0.02 9.16) = 0.000% QB GLU- 98 - HN LEU 28 11.57 +/- 2.46 0.016% * 0.0472% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.39 +/- 0.20 0.045% * 0.0149% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.83 +/- 0.45 0.017% * 0.0368% (0.05 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 11.12 +/- 0.39 0.008% * 0.0350% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 16.17 +/- 2.86 0.001% * 0.1842% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 25.54 +/- 5.29 0.000% * 0.4560% (0.64 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 13.54 +/- 0.75 0.003% * 0.0386% (0.05 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 23.66 +/- 3.43 0.000% * 0.5954% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 20.35 +/- 4.09 0.001% * 0.0921% (0.13 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 17.28 +/- 2.18 0.001% * 0.0921% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.29 +/- 0.38 0.003% * 0.0216% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 17.26 +/- 3.24 0.001% * 0.0432% (0.06 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.48 +/- 0.33 0.001% * 0.0481% (0.07 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 23.26 +/- 1.84 0.000% * 0.4333% (0.61 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 101 25.23 +/- 2.66 0.000% * 0.5849% (0.82 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 16.16 +/- 0.71 0.001% * 0.0472% (0.07 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 28.63 +/- 5.37 0.000% * 0.4778% (0.67 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 15.86 +/- 0.94 0.001% * 0.0074% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.50 +/- 2.67 0.000% * 0.2675% (0.38 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 26.98 +/- 3.27 0.000% * 0.0921% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 30.09 +/- 2.66 0.000% * 0.0885% (0.12 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 48.26 +/-11.06 0.000% * 0.0985% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 35.79 +/- 4.31 0.000% * 0.0968% (0.14 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 22.95 +/- 1.20 0.000% * 0.0084% (0.01 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 36.70 +/- 3.27 0.000% * 0.1045% (0.15 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 49.10 +/- 9.19 0.000% * 0.0968% (0.14 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 51.11 +/-12.03 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 50.54 +/-11.12 0.000% * 0.0755% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 43.70 +/- 8.28 0.000% * 0.0305% (0.04 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 48.47 +/- 7.68 0.000% * 0.0717% (0.10 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 41.97 +/- 7.76 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 52.77 +/-10.92 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 48.59 +/- 9.05 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 58.16 +/-12.96 0.000% * 0.0173% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 57.01 +/- 9.47 0.000% * 0.0443% (0.06 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 4.44, residual support = 16.9: QD TYR 100 - HN GLU- 101 3.47 +/- 0.86 85.971% * 99.3693% (0.81 4.44 16.95) = 99.995% kept HD22 ASN 29 - HN LEU 28 5.30 +/- 0.86 13.863% * 0.0272% (0.05 0.02 114.45) = 0.004% HD22 ASN 29 - HN GLU- 101 15.05 +/- 3.28 0.078% * 0.3366% (0.61 0.02 0.02) = 0.000% QD TYR 100 - HN LEU 28 16.84 +/- 2.81 0.031% * 0.0361% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN ASP- 112 13.75 +/- 0.91 0.051% * 0.0134% (0.02 0.02 0.02) = 0.000% QD TYR 107 - HN GLU- 101 18.63 +/- 1.36 0.006% * 0.0812% (0.15 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 31.51 +/- 3.11 0.000% * 0.0740% (0.13 0.02 0.02) = 0.000% HD22 ASN 29 - HN ASP- 112 44.61 +/- 7.88 0.000% * 0.0557% (0.10 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 31.12 +/- 5.07 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 4.04, residual support = 37.7: O HB3 ASP- 83 - HN ASP- 83 2.12 +/- 0.06 100.000% * 98.3524% (0.30 4.04 37.65) = 100.000% kept HG3 MET 26 - HN ASP- 83 19.01 +/- 0.53 0.000% * 1.4273% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN ASP- 83 19.12 +/- 0.58 0.000% * 0.2202% (0.14 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 4.01, residual support = 37.7: O HB2 ASP- 83 - HN ASP- 83 3.18 +/- 0.20 100.000% *100.0000% (0.30 4.01 37.65) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.39, residual support = 26.9: O HA VAL 82 - HN ASP- 83 2.45 +/- 0.16 99.998% * 98.4874% (0.87 4.39 26.86) = 100.000% kept HA ASP- 55 - HN ASP- 83 18.23 +/- 0.53 0.001% * 0.3109% (0.61 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 83 18.57 +/- 0.90 0.001% * 0.2928% (0.57 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 83 19.24 +/- 0.31 0.000% * 0.3459% (0.67 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 21.82 +/- 0.24 0.000% * 0.2029% (0.40 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 44.88 +/- 9.92 0.000% * 0.2203% (0.43 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 49.81 +/-11.17 0.000% * 0.1397% (0.27 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1423 (0.85, 8.34, 123.76 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 3.47, residual support = 10.6: QG2 VAL 39 - HN ASP- 83 3.24 +/- 0.66 75.481% * 47.2367% (0.79 3.18 7.40) = 76.591% kept QG2 VAL 84 - HN ASP- 83 4.38 +/- 0.38 21.682% * 50.2227% (0.61 4.41 20.91) = 23.391% kept QG1 VAL 84 - HN ASP- 83 6.33 +/- 0.21 1.702% * 0.3136% (0.84 0.02 20.91) = 0.011% QG2 THR 10 - HN ASP- 83 7.73 +/- 0.24 0.533% * 0.2431% (0.65 0.02 0.02) = 0.003% QG2 ILE 9 - HN ASP- 83 8.39 +/- 0.52 0.271% * 0.3061% (0.81 0.02 0.02) = 0.002% QG2 ILE 79 - HN ASP- 83 9.25 +/- 0.11 0.173% * 0.2145% (0.57 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 83 10.62 +/- 0.47 0.070% * 0.3250% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 83 10.66 +/- 0.54 0.060% * 0.3061% (0.81 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 83 15.76 +/- 0.31 0.007% * 0.3200% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 83 15.28 +/- 0.30 0.009% * 0.2145% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HN ASP- 83 14.51 +/- 0.56 0.011% * 0.1363% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 83 20.33 +/- 0.28 0.001% * 0.1614% (0.43 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.93, residual support = 37.7: O HA ASP- 83 - HN ASP- 83 2.83 +/- 0.04 99.916% * 98.7848% (0.84 3.93 37.65) = 100.000% kept HA THR 10 - HN ASP- 83 9.53 +/- 0.22 0.069% * 0.2586% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HN ASP- 83 12.41 +/- 0.22 0.014% * 0.4438% (0.74 0.02 0.02) = 0.000% HA ASP- 54 - HN ASP- 83 22.84 +/- 0.53 0.000% * 0.5128% (0.85 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 2.94, residual support = 19.2: HD22 ASN 12 - HN ASP- 83 3.69 +/- 1.04 91.260% * 96.4347% (0.46 2.95 19.26) = 99.911% kept HN THR 41 - HN ASP- 83 7.16 +/- 0.83 4.280% * 1.2009% (0.85 0.02 6.75) = 0.058% HN THR 14 - HN ASP- 83 6.95 +/- 0.23 3.924% * 0.5579% (0.40 0.02 0.02) = 0.025% HN VAL 38 - HN ASP- 83 10.54 +/- 0.77 0.327% * 1.2009% (0.85 0.02 0.02) = 0.004% QE PHE 16 - HN ASP- 83 11.04 +/- 1.02 0.210% * 0.6057% (0.43 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.01 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 4.5, residual support = 26.9: QG1 VAL 82 - HN ASP- 83 3.42 +/- 0.45 98.793% * 99.0372% (0.74 4.50 26.86) = 99.998% kept QG2 THR 10 - HN ASP- 83 7.73 +/- 0.24 0.978% * 0.1534% (0.26 0.02 0.02) = 0.002% QD1 ILE 79 - HN ASP- 83 11.12 +/- 0.42 0.107% * 0.1976% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASP- 83 11.46 +/- 0.87 0.103% * 0.1976% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASP- 83 14.86 +/- 0.33 0.018% * 0.2165% (0.36 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASP- 83 21.68 +/- 0.26 0.002% * 0.1976% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.05 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 7.48, residual support = 227.8: O HB3 LEU 31 - HN LEU 31 2.82 +/- 0.23 85.627% * 98.0658% (0.95 7.48 227.85) = 99.992% kept HG LEU 31 - HN LEU 31 4.39 +/- 0.23 7.054% * 0.0520% (0.19 0.02 227.85) = 0.004% QB ALA 116 - HN ARG+ 115 4.60 +/- 0.52 6.401% * 0.0283% (0.10 0.02 0.02) = 0.002% HG12 ILE 48 - HN LEU 31 6.59 +/- 0.74 0.760% * 0.1700% (0.62 0.02 0.02) = 0.002% HG13 ILE 79 - HN LEU 31 9.18 +/- 0.21 0.077% * 0.2280% (0.83 0.02 0.02) = 0.000% QG LYS+ 21 - HN LEU 31 10.87 +/- 0.65 0.030% * 0.2486% (0.90 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 31 15.04 +/- 2.87 0.012% * 0.2280% (0.83 0.02 0.02) = 0.000% HG LEU 50 - HN LEU 31 12.27 +/- 0.32 0.013% * 0.0897% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LEU 31 12.38 +/- 0.40 0.013% * 0.0731% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 31 13.60 +/- 0.34 0.007% * 0.1153% (0.42 0.02 0.02) = 0.000% QG LYS+ 92 - HN LEU 31 15.85 +/- 1.02 0.003% * 0.1805% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 31 15.20 +/- 0.34 0.004% * 0.0781% (0.28 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 31 48.31 +/- 7.91 0.000% * 0.2105% (0.76 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 40.58 +/- 4.37 0.000% * 0.0307% (0.11 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 51.10 +/-11.33 0.000% * 0.0335% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 52.24 +/-10.56 0.000% * 0.0155% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 55.15 +/-10.34 0.000% * 0.0353% (0.13 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 53.62 +/- 8.27 0.000% * 0.0243% (0.09 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 59.64 +/-11.20 0.000% * 0.0307% (0.11 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 56.86 +/- 9.80 0.000% * 0.0229% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 56.81 +/-12.56 0.000% * 0.0098% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 56.35 +/-10.44 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 62.25 +/-11.25 0.000% * 0.0121% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 64.51 +/-11.30 0.000% * 0.0105% (0.04 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.92, support = 7.88, residual support = 227.8: O HB2 LEU 31 - HN LEU 31 2.17 +/- 0.16 99.337% * 98.9474% (0.92 7.88 227.85) = 100.000% kept HB2 LEU 28 - HN LEU 31 5.19 +/- 0.17 0.605% * 0.0515% (0.19 0.02 28.79) = 0.000% HB VAL 43 - HN LEU 31 7.87 +/- 0.49 0.049% * 0.2256% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HN LEU 31 11.02 +/- 0.17 0.006% * 0.2510% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LEU 31 13.93 +/- 0.54 0.002% * 0.0515% (0.19 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 31 21.72 +/- 0.32 0.000% * 0.2461% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 31 22.23 +/- 0.92 0.000% * 0.0723% (0.27 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 55.65 +/-11.69 0.000% * 0.0338% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 55.18 +/- 9.93 0.000% * 0.0338% (0.12 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 53.27 +/- 9.86 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 69.33 +/-12.00 0.000% * 0.0331% (0.12 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 55.69 +/- 9.36 0.000% * 0.0069% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 62.55 +/-10.83 0.000% * 0.0069% (0.03 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 69.69 +/-12.46 0.000% * 0.0097% (0.04 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 7.2, residual support = 28.8: HA LEU 28 - HN LEU 31 2.94 +/- 0.15 99.945% * 99.7079% (0.76 7.20 28.79) = 100.000% kept HA GLU- 36 - HN LEU 31 10.40 +/- 0.22 0.053% * 0.1067% (0.29 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 31 19.20 +/- 0.65 0.001% * 0.1179% (0.33 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 54.17 +/-11.71 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% HA LEU 28 - HN ARG+ 115 55.29 +/- 9.78 0.000% * 0.0372% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 54.23 +/-10.68 0.000% * 0.0144% (0.04 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 7.55, residual support = 227.8: O HA LEU 31 - HN LEU 31 2.79 +/- 0.05 95.371% * 99.0997% (0.90 7.55 227.85) = 99.996% kept HA1 GLY 64 - HN LEU 31 5.58 +/- 0.30 1.612% * 0.1906% (0.65 0.02 0.02) = 0.003% QB SER 113 - HN ARG+ 115 5.51 +/- 0.68 3.015% * 0.0360% (0.12 0.02 0.02) = 0.001% QB SER 103 - HN LEU 31 21.53 +/- 3.42 0.001% * 0.1351% (0.46 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 31 21.09 +/- 0.53 0.001% * 0.1141% (0.39 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 43.93 +/- 8.23 0.000% * 0.2678% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 36.38 +/- 6.82 0.000% * 0.0549% (0.19 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 21.43 +/- 0.75 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 32.91 +/- 2.25 0.000% * 0.0182% (0.06 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 54.18 +/-10.15 0.000% * 0.0353% (0.12 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 54.71 +/- 9.09 0.000% * 0.0256% (0.09 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 64.08 +/-14.62 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 5.59, residual support = 23.1: HB3 ASP- 30 - HN LEU 31 3.55 +/- 0.29 99.709% * 97.6606% (0.39 5.59 23.14) = 99.999% kept HB3 ASP- 63 - HN LEU 31 9.67 +/- 0.36 0.284% * 0.4138% (0.46 0.02 0.02) = 0.001% QB ASP- 15 - HN LEU 31 21.05 +/- 0.45 0.003% * 0.7100% (0.80 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 31 20.47 +/- 1.12 0.003% * 0.3811% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 31 24.20 +/- 0.27 0.001% * 0.5156% (0.58 0.02 0.02) = 0.000% QB ASP- 15 - HN ARG+ 115 57.73 +/-14.10 0.000% * 0.0955% (0.11 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 52.00 +/- 9.60 0.000% * 0.0470% (0.05 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ARG+ 115 57.94 +/- 9.84 0.000% * 0.0557% (0.06 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 62.04 +/-11.83 0.000% * 0.0513% (0.06 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ARG+ 115 71.27 +/-12.73 0.000% * 0.0694% (0.08 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 10.0, residual support = 148.9: T HN LYS+ 32 - HN LEU 31 2.75 +/- 0.17 99.988% * 99.7898% (0.86 10.00 148.89) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.68 +/- 0.32 0.012% * 0.1616% (0.69 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 54.45 +/- 9.53 0.000% * 0.0269% (0.12 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 58.94 +/-12.54 0.000% * 0.0217% (0.09 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1433 (0.83, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.528, support = 0.0185, residual support = 0.0185: QG2 ILE 79 - HN LEU 31 6.61 +/- 0.23 17.462% * 11.7795% (0.83 0.02 0.02) = 37.204% kept QD1 LEU 68 - HN LEU 31 5.36 +/- 0.32 59.713% * 3.0233% (0.21 0.02 0.02) = 32.653% kept HG LEU 71 - HN LEU 31 8.54 +/- 0.39 3.723% * 13.1054% (0.92 0.02 0.02) = 8.826% kept QD2 LEU 61 - HN LEU 31 8.28 +/- 0.75 5.090% * 8.2365% (0.58 0.02 0.02) = 7.582% kept QD1 ILE 9 - HN LEU 31 8.10 +/- 0.47 5.497% * 6.0882% (0.43 0.02 0.02) = 6.053% kept QG2 ILE 9 - HN LEU 31 9.87 +/- 0.57 1.669% * 7.6882% (0.54 0.02 0.02) = 2.321% QD2 LEU 37 - HN LEU 31 8.29 +/- 0.89 4.921% * 2.3782% (0.17 0.02 0.02) = 2.117% QG2 VAL 84 - HN LEU 31 11.22 +/- 0.52 0.758% * 11.3428% (0.80 0.02 0.02) = 1.554% QG2 VAL 39 - HN LEU 31 11.79 +/- 0.36 0.537% * 8.2365% (0.58 0.02 0.02) = 0.800% QG1 VAL 84 - HN LEU 31 12.43 +/- 0.43 0.398% * 7.1446% (0.50 0.02 0.02) = 0.514% QG2 THR 10 - HN LEU 31 13.60 +/- 0.34 0.227% * 9.1177% (0.64 0.02 0.02) = 0.374% QG2 VAL 39 - HN ARG+ 115 47.52 +/-10.21 0.001% * 1.1082% (0.08 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 115 48.53 +/- 9.04 0.000% * 1.5261% (0.11 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 115 48.50 +/-10.08 0.001% * 1.0344% (0.07 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 115 48.67 +/- 9.11 0.000% * 1.5849% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 52.24 +/-10.56 0.000% * 1.2267% (0.09 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 115 48.43 +/- 9.80 0.000% * 0.8191% (0.06 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 115 47.91 +/- 8.76 0.000% * 0.9613% (0.07 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 115 50.11 +/- 8.77 0.000% * 1.1082% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 115 57.40 +/-10.63 0.000% * 1.7633% (0.12 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 115 43.74 +/- 8.81 0.001% * 0.3200% (0.02 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 115 47.04 +/- 9.33 0.000% * 0.4068% (0.03 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 1 structures by 0.15 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1434 (0.65, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.729, support = 8.08, residual support = 227.8: QD1 LEU 31 - HN LEU 31 3.67 +/- 0.35 94.566% * 99.2032% (0.73 8.08 227.85) = 99.984% kept QD1 ILE 48 - HN LEU 31 6.31 +/- 0.45 4.803% * 0.2882% (0.86 0.02 0.02) = 0.015% QG1 VAL 4 - HN LEU 31 9.71 +/- 0.27 0.310% * 0.2079% (0.62 0.02 0.02) = 0.001% QB ALA 24 - HN LEU 31 9.84 +/- 0.20 0.280% * 0.1096% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 31 13.60 +/- 0.34 0.041% * 0.0675% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - HN ARG+ 115 47.14 +/-10.47 0.000% * 0.0280% (0.08 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 47.58 +/- 8.58 0.000% * 0.0388% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 115 47.10 +/- 8.49 0.000% * 0.0330% (0.10 0.02 0.02) = 0.000% QB ALA 24 - HN ARG+ 115 47.99 +/-10.58 0.000% * 0.0147% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 52.24 +/-10.56 0.000% * 0.0091% (0.03 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.84, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.893, support = 6.56, residual support = 148.9: HG2 LYS+ 32 - HN LEU 31 3.71 +/- 0.34 84.325% * 59.2080% (0.92 6.56 148.89) = 90.937% kept QB LYS+ 32 - HN LEU 31 5.17 +/- 0.17 12.471% * 39.8703% (0.62 6.59 148.89) = 9.056% kept HG LEU 35 - HN LEU 31 7.30 +/- 0.69 1.750% * 0.1134% (0.58 0.02 11.83) = 0.004% HB2 LEU 35 - HN LEU 31 8.18 +/- 1.03 1.038% * 0.1134% (0.58 0.02 11.83) = 0.002% HB3 MET 46 - HN LEU 31 9.48 +/- 0.44 0.317% * 0.0769% (0.39 0.02 0.02) = 0.000% HB2 LEU 50 - HN LEU 31 13.04 +/- 0.32 0.048% * 0.1866% (0.95 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 31 14.45 +/- 0.66 0.027% * 0.1210% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 31 15.11 +/- 0.48 0.021% * 0.0520% (0.27 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 31 20.69 +/- 0.93 0.003% * 0.1134% (0.58 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 49.00 +/- 8.53 0.000% * 0.0163% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 115 54.22 +/- 9.48 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 60.33 +/-11.96 0.000% * 0.0163% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 55.97 +/-11.01 0.000% * 0.0153% (0.08 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 55.93 +/-10.62 0.000% * 0.0153% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 65.07 +/-14.25 0.000% * 0.0153% (0.08 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 115 62.84 +/-11.08 0.000% * 0.0251% (0.13 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 55.57 +/-10.16 0.000% * 0.0103% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 64.34 +/-11.10 0.000% * 0.0070% (0.04 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 7.67, residual support = 227.8: QD2 LEU 31 - HN LEU 31 4.13 +/- 0.09 100.000% * 99.9649% (0.95 7.67 227.85) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 46.59 +/- 8.88 0.000% * 0.0351% (0.13 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.525, support = 5.76, residual support = 20.8: HB2 ASP- 30 - HN LEU 31 2.76 +/- 0.27 68.309% * 73.5458% (0.54 6.23 23.14) = 87.211% kept HG2 MET 26 - HN LEU 31 3.22 +/- 0.44 31.010% * 23.7505% (0.43 2.54 4.70) = 12.785% kept HE2 LYS+ 33 - HN LEU 31 6.26 +/- 0.55 0.592% * 0.3739% (0.86 0.02 17.69) = 0.004% HB2 ASP- 63 - HN LEU 31 9.00 +/- 0.45 0.068% * 0.2360% (0.54 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LEU 31 11.45 +/- 0.40 0.015% * 0.2360% (0.54 0.02 0.02) = 0.000% HB2 PHE 51 - HN LEU 31 15.24 +/- 0.27 0.003% * 0.2864% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LEU 31 15.69 +/- 1.03 0.002% * 0.1287% (0.29 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 31 18.62 +/- 0.73 0.001% * 0.3739% (0.86 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 31 22.18 +/- 0.61 0.000% * 0.2864% (0.65 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LEU 31 22.29 +/- 0.33 0.000% * 0.1422% (0.33 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 31 34.52 +/- 6.00 0.000% * 0.2697% (0.62 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 23.66 +/- 1.15 0.000% * 0.0363% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ARG+ 115 51.34 +/- 8.89 0.000% * 0.0503% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 63.43 +/-15.12 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 52.52 +/- 9.58 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 57.44 +/-11.68 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 54.00 +/-10.31 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 56.99 +/- 9.66 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 64.15 +/-12.03 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 66.69 +/-11.58 0.000% * 0.0503% (0.12 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 62.48 +/-13.48 0.000% * 0.0173% (0.04 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 69.31 +/-13.28 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 6.34, residual support = 148.9: HG3 LYS+ 32 - HN LEU 31 4.41 +/- 0.45 94.811% * 98.7870% (0.95 6.34 148.89) = 99.994% kept QB ALA 81 - HN LEU 31 7.98 +/- 0.48 3.212% * 0.0694% (0.21 0.02 0.02) = 0.002% QG2 THR 11 - HN LEU 31 11.43 +/- 0.36 0.370% * 0.2876% (0.88 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LEU 31 9.51 +/- 0.27 1.105% * 0.0777% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN LEU 31 11.97 +/- 0.33 0.283% * 0.2603% (0.80 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 31 13.60 +/- 0.34 0.135% * 0.2891% (0.88 0.02 0.02) = 0.000% QG2 THR 2 - HN LEU 31 14.62 +/- 0.72 0.083% * 0.0481% (0.15 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 48.89 +/-10.36 0.000% * 0.0387% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 52.24 +/-10.56 0.000% * 0.0389% (0.12 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 47.04 +/-12.65 0.001% * 0.0065% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 56.84 +/-12.30 0.000% * 0.0350% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 115 55.04 +/- 9.46 0.000% * 0.0419% (0.13 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 48.05 +/- 9.23 0.000% * 0.0093% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 56.62 +/-11.72 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 5.64, residual support = 17.7: T HN LYS+ 33 - HN LEU 31 3.92 +/- 0.16 99.464% * 99.1216% (0.58 5.64 17.69) = 99.998% kept HN VAL 73 - HN LEU 31 10.28 +/- 0.32 0.327% * 0.5023% (0.83 0.02 0.02) = 0.002% HN GLY 72 - HN LEU 31 11.58 +/- 0.34 0.159% * 0.1014% (0.17 0.02 0.02) = 0.000% HN THR 42 - HN LEU 31 13.99 +/- 0.54 0.050% * 0.1289% (0.21 0.02 0.02) = 0.000% HN LYS+ 33 - HN ARG+ 115 53.05 +/- 9.30 0.000% * 0.0473% (0.08 0.02 0.02) = 0.000% HN VAL 73 - HN ARG+ 115 59.92 +/-11.27 0.000% * 0.0676% (0.11 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 53.74 +/-10.88 0.000% * 0.0173% (0.03 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 60.04 +/-11.54 0.000% * 0.0136% (0.02 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1441 (4.36, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.242, support = 5.31, residual support = 19.4: O HA ASP- 30 - HN LEU 31 3.59 +/- 0.05 78.623% * 40.1988% (0.21 5.43 23.14) = 73.399% kept HA ASN 29 - HN LEU 31 4.53 +/- 0.29 20.269% * 56.4860% (0.33 4.98 9.10) = 26.589% kept HA ALA 65 - HN LEU 31 8.54 +/- 0.34 0.447% * 0.4830% (0.69 0.02 0.02) = 0.005% HB2 SER 67 - HN LEU 31 9.29 +/- 0.42 0.278% * 0.6293% (0.90 0.02 0.02) = 0.004% HA VAL 4 - HN LEU 31 11.45 +/- 0.25 0.077% * 0.6141% (0.88 0.02 0.02) = 0.001% HA LYS+ 66 - HN LEU 31 9.80 +/- 0.31 0.196% * 0.1850% (0.27 0.02 0.02) = 0.001% HA LYS+ 69 - HN LEU 31 12.01 +/- 0.30 0.058% * 0.1481% (0.21 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 31 13.22 +/- 0.33 0.032% * 0.1165% (0.17 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 31 17.60 +/- 0.34 0.006% * 0.4035% (0.58 0.02 0.02) = 0.000% HA ARG+ 110 - HN ARG+ 115 15.34 +/- 0.54 0.013% * 0.0401% (0.06 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 31 40.60 +/- 8.22 0.000% * 0.2982% (0.43 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 55.07 +/-11.62 0.000% * 0.0847% (0.12 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 53.44 +/- 9.30 0.000% * 0.0650% (0.09 0.02 0.02) = 0.000% HA VAL 4 - HN ARG+ 115 56.73 +/-12.70 0.000% * 0.0826% (0.12 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 54.84 +/-10.69 0.000% * 0.0249% (0.04 0.02 0.02) = 0.000% HA ASN 29 - HN ARG+ 115 53.43 +/- 8.79 0.000% * 0.0305% (0.04 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 115 51.78 +/- 9.04 0.000% * 0.0199% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 59.38 +/-12.05 0.000% * 0.0157% (0.02 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 59.35 +/-12.22 0.000% * 0.0199% (0.03 0.02 0.02) = 0.000% HA LYS+ 58 - HN ARG+ 115 66.20 +/-11.26 0.000% * 0.0543% (0.08 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 5.67, residual support = 49.3: O HA LEU 7 - HN GLU- 8 2.43 +/- 0.02 99.929% * 99.3921% (0.87 5.67 49.27) = 100.000% kept HA PHE 51 - HN GLU- 8 8.68 +/- 0.14 0.049% * 0.3390% (0.84 0.02 0.02) = 0.000% HA THR 11 - HN GLU- 8 10.80 +/- 0.26 0.013% * 0.0773% (0.19 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 12.83 +/- 0.18 0.005% * 0.0876% (0.22 0.02 0.02) = 0.000% HA PHE 51 - HN LEU 71 13.58 +/- 0.15 0.003% * 0.0847% (0.21 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 19.68 +/- 0.28 0.000% * 0.0193% (0.05 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.89, support = 2.76, residual support = 8.48: HA ARG+ 78 - HN GLU- 8 1.93 +/- 0.07 99.999% * 99.8193% (0.89 2.76 8.48) = 100.000% kept HA ARG+ 78 - HN LEU 71 13.62 +/- 0.17 0.001% * 0.1807% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.837, support = 5.63, residual support = 49.3: HB3 LEU 7 - HN GLU- 8 2.65 +/- 0.05 98.444% * 97.6302% (0.84 5.63 49.27) = 99.998% kept HB2 LYS+ 20 - HN GLU- 8 6.09 +/- 0.28 0.706% * 0.1234% (0.30 0.02 1.85) = 0.001% QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 0.256% * 0.0974% (0.24 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 71 8.08 +/- 1.24 0.213% * 0.0964% (0.23 0.02 1.28) = 0.000% HB3 LYS+ 58 - HN GLU- 8 10.08 +/- 0.18 0.033% * 0.2995% (0.72 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 71 8.06 +/- 1.18 0.188% * 0.0308% (0.07 0.02 1.28) = 0.000% HB2 ARG+ 74 - HN GLU- 8 9.84 +/- 0.31 0.039% * 0.0700% (0.17 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 8 13.77 +/- 0.83 0.006% * 0.3857% (0.93 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 71 11.51 +/- 0.15 0.015% * 0.0866% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 71 11.34 +/- 0.19 0.016% * 0.0748% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LEU 71 9.01 +/- 0.36 0.067% * 0.0175% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 8 14.40 +/- 0.59 0.004% * 0.2585% (0.62 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 8 13.61 +/- 0.83 0.006% * 0.1234% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 71 16.10 +/- 0.74 0.002% * 0.0646% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 15.81 +/- 0.36 0.002% * 0.0308% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.002% * 0.0243% (0.06 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 8 42.27 +/- 7.91 0.000% * 0.2585% (0.62 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 71 39.16 +/- 6.70 0.000% * 0.0646% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 65.92 +/-11.88 0.000% * 0.2103% (0.51 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 63.86 +/-11.37 0.000% * 0.0525% (0.13 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1445 (1.86, 8.12, 120.47 ppm): 24 chemical-shift based assignments, quality = 0.231, support = 0.0179, residual support = 7.55: HB2 LYS+ 69 - HN LEU 71 4.89 +/- 0.25 88.763% * 2.5299% (0.22 0.02 9.07) = 83.209% kept HG3 PRO 17 - HN GLU- 8 9.68 +/- 1.21 2.013% * 8.3811% (0.74 0.02 0.02) = 6.251% kept HB2 LYS+ 58 - HN GLU- 8 11.32 +/- 0.23 0.601% * 10.8696% (0.96 0.02 0.02) = 2.422% QB LYS+ 32 - HN GLU- 8 11.43 +/- 0.41 0.566% * 7.9635% (0.70 0.02 0.02) = 1.670% HB2 LEU 50 - HN GLU- 8 9.48 +/- 0.20 1.749% * 2.1703% (0.19 0.02 0.02) = 1.406% HB2 LYS+ 58 - HN LEU 71 10.38 +/- 0.24 1.008% * 2.7164% (0.24 0.02 0.02) = 1.015% HB VAL 82 - HN GLU- 8 13.16 +/- 0.86 0.264% * 7.9635% (0.70 0.02 0.02) = 0.778% QB GLU- 60 - HN GLU- 8 13.73 +/- 0.37 0.189% * 10.3740% (0.91 0.02 0.02) = 0.727% HB VAL 39 - HN GLU- 8 13.82 +/- 0.82 0.200% * 5.3381% (0.47 0.02 0.02) = 0.395% QB GLU- 60 - HN LEU 71 12.14 +/- 0.29 0.395% * 2.5925% (0.23 0.02 0.02) = 0.380% HB2 LEU 50 - HN LEU 71 9.50 +/- 0.17 1.717% * 0.5424% (0.05 0.02 0.02) = 0.345% HB2 LYS+ 69 - HN GLU- 8 15.67 +/- 0.49 0.092% * 10.1235% (0.89 0.02 0.02) = 0.345% QB LYS+ 32 - HN LEU 71 11.97 +/- 0.51 0.438% * 1.9901% (0.18 0.02 0.02) = 0.323% HG3 GLU- 3 - HN LEU 71 9.75 +/- 0.46 1.538% * 0.5424% (0.05 0.02 0.02) = 0.309% QB GLU- 89 - HN GLU- 8 15.49 +/- 0.83 0.095% * 4.5085% (0.40 0.02 0.02) = 0.158% HG3 GLU- 3 - HN GLU- 8 14.65 +/- 0.29 0.127% * 2.1703% (0.19 0.02 0.02) = 0.102% QB GLU- 98 - HN LEU 71 16.47 +/- 2.80 0.122% * 1.7729% (0.16 0.02 0.02) = 0.080% QB GLU- 98 - HN GLU- 8 22.89 +/- 2.09 0.010% * 7.0944% (0.62 0.02 0.02) = 0.027% HB VAL 82 - HN LEU 71 19.15 +/- 0.89 0.027% * 1.9901% (0.18 0.02 0.02) = 0.020% QB GLU- 89 - HN LEU 71 18.68 +/- 0.70 0.030% * 1.1267% (0.10 0.02 0.02) = 0.013% HB VAL 39 - HN LEU 71 20.30 +/- 0.54 0.018% * 1.3340% (0.12 0.02 0.02) = 0.009% QB GLU- 101 - HN LEU 71 21.94 +/- 4.03 0.027% * 0.7620% (0.07 0.02 0.02) = 0.008% HG3 PRO 17 - HN LEU 71 23.51 +/- 1.30 0.008% * 2.0945% (0.18 0.02 0.02) = 0.006% QB GLU- 101 - HN GLU- 8 27.42 +/- 3.01 0.004% * 3.0492% (0.27 0.02 0.02) = 0.004% Distance limit 3.73 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 1446 (0.83, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.23, support = 7.81, residual support = 210.6: HG LEU 71 - HN LEU 71 2.59 +/- 0.10 89.712% * 56.3441% (0.22 8.06 222.26) = 94.626% kept QD1 ILE 9 - HN GLU- 8 4.06 +/- 0.45 7.228% * 39.5899% (0.36 3.48 5.08) = 5.357% kept QG2 ILE 79 - HN GLU- 8 5.26 +/- 0.21 1.314% * 0.4853% (0.77 0.02 5.22) = 0.012% QG2 ILE 9 - HN GLU- 8 6.59 +/- 0.08 0.339% * 0.2950% (0.47 0.02 5.08) = 0.002% QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 0.200% * 0.4034% (0.64 0.02 0.02) = 0.002% QD2 LEU 61 - HN LEU 71 6.63 +/- 0.73 0.443% * 0.1040% (0.17 0.02 0.27) = 0.001% QD2 LEU 61 - HN GLU- 8 9.21 +/- 0.68 0.049% * 0.4163% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HN LEU 71 6.08 +/- 0.04 0.545% * 0.0265% (0.04 0.02 44.88) = 0.000% QD1 LEU 68 - HN GLU- 8 7.95 +/- 0.18 0.110% * 0.1061% (0.17 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 10.02 +/- 0.29 0.027% * 0.1213% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.23 +/- 0.45 0.008% * 0.3189% (0.51 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 13.97 +/- 0.29 0.004% * 0.4632% (0.74 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.71 +/- 0.20 0.003% * 0.5595% (0.89 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.22 +/- 0.39 0.009% * 0.0568% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 16.36 +/- 0.25 0.001% * 0.2717% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.71 +/- 0.36 0.002% * 0.1157% (0.18 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 15.03 +/- 0.42 0.002% * 0.0737% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.001% * 0.1008% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.14 +/- 0.24 0.001% * 0.0679% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.97 +/- 0.45 0.001% * 0.0797% (0.13 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 2.61, residual support = 5.22: T HN ILE 79 - HN GLU- 8 2.52 +/- 0.20 99.994% * 99.8089% (0.77 2.61 5.22) = 100.000% kept T HN ILE 79 - HN LEU 71 13.03 +/- 0.26 0.006% * 0.1911% (0.19 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 3.02, residual support = 3.02: O HA GLU- 8 - HN GLU- 8 2.91 +/- 0.00 99.977% * 97.1411% (0.24 3.02 3.02) = 100.000% kept HA PHE 16 - HN GLU- 8 12.26 +/- 0.72 0.019% * 2.1584% (0.81 0.02 0.02) = 0.000% HA GLU- 8 - HN LEU 71 16.27 +/- 0.15 0.003% * 0.1610% (0.06 0.02 0.02) = 0.000% HA PHE 16 - HN LEU 71 25.62 +/- 0.69 0.000% * 0.5394% (0.20 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1449 (1.71, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.794, support = 0.0191, residual support = 0.0191: HB VAL 4 - HN GLU- 8 12.29 +/- 0.39 38.300% * 12.6741% (0.96 0.02 0.02) = 59.525% kept HG LEU 37 - HN GLU- 8 14.67 +/- 1.29 14.239% * 10.1712% (0.77 0.02 0.02) = 17.760% kept HB VAL 4 - HN LEU 71 12.98 +/- 0.71 28.132% * 3.1674% (0.24 0.02 0.02) = 10.926% kept HD2 LYS+ 33 - HN GLU- 8 18.19 +/- 0.74 3.636% * 9.2238% (0.70 0.02 0.02) = 4.113% kept QB LYS+ 92 - HN GLU- 8 20.29 +/- 1.21 1.996% * 12.4508% (0.95 0.02 0.02) = 3.048% kept QB LYS+ 92 - HN LEU 71 17.08 +/- 1.43 6.130% * 3.1115% (0.24 0.02 0.02) = 2.339% HD2 LYS+ 33 - HN LEU 71 17.02 +/- 0.99 5.707% * 2.3051% (0.18 0.02 0.02) = 1.613% HG LEU 37 - HN LEU 71 20.59 +/- 0.69 1.707% * 2.5419% (0.19 0.02 0.02) = 0.532% QD LYS+ 109 - HN GLU- 8 42.28 +/- 8.02 0.066% * 12.7023% (0.96 0.02 0.02) = 0.102% QD LYS+ 109 - HN LEU 71 39.09 +/- 6.79 0.067% * 3.1744% (0.24 0.02 0.02) = 0.026% QB LYS+ 119 - HN GLU- 8 65.05 +/-11.81 0.004% * 11.3918% (0.87 0.02 0.02) = 0.006% QB LYS+ 120 - HN GLU- 8 68.37 +/-12.38 0.003% * 11.3918% (0.87 0.02 0.02) = 0.004% QB LYS+ 119 - HN LEU 71 62.94 +/-11.13 0.007% * 2.8469% (0.22 0.02 0.02) = 0.003% QB LYS+ 120 - HN LEU 71 66.43 +/-11.58 0.005% * 2.8469% (0.22 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 20 structures by 6.74 A, eliminated. Peak unassigned. Peak 1450 (2.07, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.623, support = 0.019, residual support = 0.164: HB2 LEU 31 - HN GLU- 8 11.01 +/- 0.25 5.995% * 17.7914% (0.95 0.02 0.02) = 26.452% kept HB VAL 38 - HN GLU- 8 11.12 +/- 0.33 5.441% * 17.7914% (0.95 0.02 0.02) = 24.010% kept HB2 LEU 31 - HN LEU 71 9.04 +/- 0.38 18.076% * 4.4462% (0.24 0.02 0.02) = 19.932% kept HB2 LEU 28 - HN LEU 71 7.49 +/- 1.14 58.436% * 0.7944% (0.04 0.02 1.28) = 11.513% kept HB2 GLN 56 - HN GLU- 8 13.83 +/- 0.22 1.573% * 17.5167% (0.93 0.02 0.02) = 6.833% kept HG3 GLN 49 - HN GLU- 8 12.01 +/- 0.38 3.538% * 4.0410% (0.21 0.02 0.02) = 3.546% kept HB VAL 43 - HN GLU- 8 15.72 +/- 0.76 0.748% * 15.1608% (0.81 0.02 0.02) = 2.811% kept HG3 GLN 56 - HN GLU- 8 13.09 +/- 0.49 2.167% * 4.5259% (0.24 0.02 0.02) = 2.432% HB2 LEU 28 - HN GLU- 8 13.90 +/- 0.80 1.355% * 3.1788% (0.17 0.02 0.02) = 1.068% HB VAL 43 - HN LEU 71 16.98 +/- 0.81 0.450% * 3.7888% (0.20 0.02 0.02) = 0.422% HG3 GLN 49 - HN LEU 71 14.03 +/- 0.59 1.468% * 1.0099% (0.05 0.02 0.02) = 0.368% HB2 GLN 56 - HN LEU 71 18.44 +/- 0.33 0.276% * 4.3776% (0.23 0.02 0.02) = 0.300% HB VAL 38 - HN LEU 71 19.01 +/- 0.37 0.218% * 4.4462% (0.24 0.02 0.02) = 0.240% HG3 GLN 56 - HN LEU 71 18.72 +/- 1.27 0.261% * 1.1311% (0.06 0.02 0.02) = 0.073% Distance limit 4.86 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.466, support = 0.0195, residual support = 0.0195: HG2 GLN 56 - HN GLU- 8 13.98 +/- 0.61 29.441% * 55.9562% (0.62 0.02 0.02) = 61.859% kept HG2 GLU- 60 - HN GLU- 8 13.87 +/- 0.57 30.840% * 24.0498% (0.27 0.02 0.02) = 27.851% kept HG2 GLU- 60 - HN LEU 71 13.53 +/- 0.55 35.287% * 6.0102% (0.07 0.02 0.02) = 7.964% kept HG2 GLN 56 - HN LEU 71 19.41 +/- 1.39 4.431% * 13.9838% (0.16 0.02 0.02) = 2.327% Distance limit 4.96 A violated in 20 structures by 6.47 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 0.0195, residual support = 0.251: QG2 THR 10 - HN GLU- 8 7.18 +/- 0.19 41.097% * 22.1992% (0.91 0.02 0.02) = 56.119% kept QB ALA 81 - HN GLU- 8 8.01 +/- 0.36 21.682% * 12.3900% (0.51 0.02 0.02) = 16.525% kept HG3 LYS+ 20 - HN GLU- 8 8.28 +/- 0.30 17.892% * 11.4629% (0.47 0.02 1.85) = 12.615% kept QG2 THR 11 - HN GLU- 8 8.60 +/- 0.34 14.026% * 14.2836% (0.59 0.02 0.02) = 12.323% kept HG3 LYS+ 32 - HN GLU- 8 13.28 +/- 0.44 1.066% * 19.6703% (0.81 0.02 0.02) = 1.290% HG3 LYS+ 32 - HN LEU 71 11.57 +/- 0.43 2.413% * 4.9158% (0.20 0.02 0.02) = 0.730% QB ALA 81 - HN LEU 71 13.19 +/- 0.46 1.092% * 3.0963% (0.13 0.02 0.02) = 0.208% QG2 THR 10 - HN LEU 71 16.29 +/- 0.35 0.302% * 5.5477% (0.23 0.02 0.02) = 0.103% QG2 THR 11 - HN LEU 71 16.68 +/- 0.27 0.263% * 3.5696% (0.15 0.02 0.02) = 0.058% HG3 LYS+ 20 - HN LEU 71 18.01 +/- 0.22 0.167% * 2.8646% (0.12 0.02 0.02) = 0.029% Distance limit 5.15 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) kept Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.233, support = 7.78, residual support = 44.9: HA LEU 68 - HN LEU 71 2.97 +/- 0.06 94.419% * 90.9833% (0.23 7.78 44.88) = 99.984% kept HB3 SER 67 - HN LEU 71 4.89 +/- 0.48 5.420% * 0.2417% (0.24 0.02 23.38) = 0.015% HA LEU 68 - HN GLU- 8 11.97 +/- 0.17 0.022% * 0.9354% (0.93 0.02 0.02) = 0.000% QB SER 95 - HN LEU 71 10.24 +/- 0.30 0.057% * 0.2101% (0.21 0.02 0.02) = 0.000% HA VAL 39 - HN GLU- 8 13.70 +/- 0.52 0.010% * 0.8947% (0.89 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLU- 8 11.16 +/- 0.90 0.039% * 0.1495% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HN GLU- 8 13.26 +/- 0.38 0.012% * 0.3985% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HN GLU- 8 16.09 +/- 0.60 0.004% * 0.9671% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLU- 8 15.41 +/- 0.34 0.005% * 0.4718% (0.47 0.02 0.02) = 0.000% QB SER 95 - HN GLU- 8 17.09 +/- 0.71 0.003% * 0.8407% (0.84 0.02 0.02) = 0.000% HB THR 41 - HN GLU- 8 17.83 +/- 0.72 0.002% * 0.8407% (0.84 0.02 0.02) = 0.000% HB3 SER 45 - HN GLU- 8 20.30 +/- 0.44 0.001% * 0.9354% (0.93 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 16.42 +/- 0.35 0.003% * 0.1179% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 71 21.99 +/- 0.30 0.001% * 0.2338% (0.23 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 71 21.99 +/- 0.45 0.001% * 0.2236% (0.22 0.02 0.02) = 0.000% HB THR 41 - HN LEU 71 23.68 +/- 0.43 0.000% * 0.2101% (0.21 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 71 21.87 +/- 0.37 0.001% * 0.0996% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLU- 8 45.59 +/- 8.62 0.000% * 0.9671% (0.96 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 71 24.96 +/- 0.83 0.000% * 0.0374% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 71 41.73 +/- 7.47 0.000% * 0.2417% (0.24 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 5.95, residual support = 49.3: T HN LEU 7 - HN GLU- 8 4.49 +/- 0.01 99.783% * 98.8253% (0.33 5.95 49.27) = 100.000% kept HN VAL 43 - HN GLU- 8 17.74 +/- 0.61 0.027% * 0.8734% (0.87 0.02 0.02) = 0.000% T HN LEU 7 - HN LEU 71 12.92 +/- 0.20 0.176% * 0.0830% (0.08 0.02 0.02) = 0.000% HN VAL 43 - HN LEU 71 19.61 +/- 0.40 0.014% * 0.2183% (0.22 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.172, support = 4.08, residual support = 18.1: O HA THR 14 - HN ASP- 15 2.37 +/- 0.06 86.136% * 26.0643% (0.16 3.85 19.08) = 77.435% kept HB THR 11 - HN ALA 13 3.26 +/- 0.09 12.742% * 49.5226% (0.23 5.08 15.46) = 21.765% kept HA THR 14 - HN ALA 13 4.97 +/- 0.18 1.052% * 22.0481% (0.15 3.47 46.36) = 0.800% HB THR 11 - HN ASP- 15 8.61 +/- 0.26 0.037% * 0.2077% (0.24 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 9.87 +/- 0.68 0.019% * 0.1642% (0.19 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 13 12.66 +/- 0.60 0.004% * 0.0881% (0.10 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 15 14.73 +/- 0.99 0.002% * 0.1750% (0.20 0.02 0.02) = 0.000% HA SER 45 - HN ALA 13 12.99 +/- 0.36 0.003% * 0.0808% (0.09 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 13 14.90 +/- 0.76 0.001% * 0.0738% (0.09 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 17.51 +/- 0.89 0.001% * 0.1815% (0.21 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 15.73 +/- 0.36 0.001% * 0.0881% (0.10 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 15.91 +/- 0.35 0.001% * 0.0939% (0.11 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.12 +/- 0.45 0.001% * 0.0607% (0.07 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 15 19.04 +/- 0.51 0.000% * 0.0939% (0.11 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 19.52 +/- 0.47 0.000% * 0.0861% (0.10 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 23.12 +/- 1.94 0.000% * 0.1642% (0.19 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 15 23.87 +/- 0.82 0.000% * 0.1934% (0.23 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 23.39 +/- 0.33 0.000% * 0.1428% (0.17 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 15 21.21 +/- 0.81 0.000% * 0.0786% (0.09 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 25.35 +/- 0.33 0.000% * 0.1522% (0.18 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 22.92 +/- 0.55 0.000% * 0.0647% (0.08 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 15 29.12 +/- 1.99 0.000% * 0.1750% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 4.6, residual support = 14.2: O QB ASP- 15 - HN ASP- 15 2.33 +/- 0.07 98.709% * 97.6493% (0.23 4.60 14.19) = 99.998% kept HB3 ASP- 83 - HN ALA 13 5.13 +/- 0.58 1.188% * 0.0962% (0.05 0.02 0.02) = 0.001% QB ASP- 15 - HN ALA 13 7.47 +/- 0.23 0.094% * 0.3987% (0.21 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ALA 13 14.18 +/- 0.82 0.002% * 0.4168% (0.22 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 15 11.55 +/- 0.77 0.007% * 0.1025% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 15 20.30 +/- 0.73 0.000% * 0.4443% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 15 22.73 +/- 1.17 0.000% * 0.4604% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 22.36 +/- 0.75 0.000% * 0.4319% (0.23 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) kept Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.244, support = 7.72, residual support = 52.6: T HN PHE 16 - HN ASP- 15 2.28 +/- 0.40 98.592% * 99.1348% (0.24 7.72 52.60) = 99.997% kept HD21 ASN 88 - HN ALA 13 5.39 +/- 0.35 1.222% * 0.2094% (0.20 0.02 10.57) = 0.003% T HN PHE 16 - HN ALA 13 7.31 +/- 0.31 0.174% * 0.2408% (0.23 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 15 11.63 +/- 0.27 0.010% * 0.2232% (0.21 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 19.32 +/- 0.18 0.000% * 0.0602% (0.06 0.02 0.02) = 0.000% HN TYR 77 - HN ASP- 15 20.48 +/- 0.56 0.000% * 0.0641% (0.06 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 23.17 +/- 0.40 0.000% * 0.0327% (0.03 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 24.52 +/- 0.68 0.000% * 0.0348% (0.03 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.218, support = 4.06, residual support = 32.9: QG2 THR 14 - HN ALA 13 3.55 +/- 0.90 54.437% * 25.9693% (0.22 3.33 46.36) = 52.690% kept QG2 THR 14 - HN ASP- 15 3.88 +/- 0.64 25.962% * 42.0188% (0.24 5.06 19.08) = 40.659% kept QG2 THR 11 - HN ALA 13 3.98 +/- 0.19 14.840% * 8.4298% (0.05 5.35 15.46) = 4.662% kept QG2 THR 10 - HN ALA 13 5.61 +/- 0.34 2.408% * 22.0512% (0.20 3.21 2.44) = 1.979% QG2 THR 10 - HN ASP- 15 6.86 +/- 0.96 1.392% * 0.1462% (0.21 0.02 0.02) = 0.008% QG2 THR 11 - HN ASP- 15 6.43 +/- 0.19 0.892% * 0.0336% (0.05 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ALA 13 11.85 +/- 0.81 0.024% * 0.1591% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ASP- 15 13.13 +/- 0.78 0.015% * 0.1696% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.48 +/- 0.40 0.007% * 0.1380% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASP- 15 15.74 +/- 0.41 0.004% * 0.1471% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 13.65 +/- 0.37 0.010% * 0.0442% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 15 13.95 +/- 0.47 0.008% * 0.0471% (0.07 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 21.18 +/- 0.58 0.001% * 0.1591% (0.23 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASP- 15 24.17 +/- 0.63 0.000% * 0.1696% (0.24 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 25.70 +/- 0.88 0.000% * 0.1535% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASP- 15 26.78 +/- 1.28 0.000% * 0.1637% (0.24 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.0402, support = 4.35, residual support = 35.7: O HA ASN 12 - HN ALA 13 3.39 +/- 0.13 98.406% * 94.4247% (0.04 4.35 35.73) = 99.991% kept HA ASN 12 - HN ASP- 15 6.87 +/- 0.27 1.561% * 0.4630% (0.04 0.02 0.02) = 0.008% HA GLN 49 - HN ALA 13 13.32 +/- 0.25 0.027% * 2.4747% (0.23 0.02 0.02) = 0.001% HA GLN 49 - HN ASP- 15 17.83 +/- 0.52 0.005% * 2.6377% (0.24 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 6.12, residual support = 46.4: HN THR 14 - HN ALA 13 2.32 +/- 0.23 96.801% * 99.0191% (0.22 6.12 46.36) = 99.992% kept HN THR 14 - HN ASP- 15 4.51 +/- 0.05 2.064% * 0.3450% (0.24 0.02 19.08) = 0.007% HE1 HIS 80 - HN ALA 13 5.27 +/- 0.35 0.994% * 0.0735% (0.05 0.02 0.02) = 0.001% HN THR 41 - HN ALA 13 8.33 +/- 0.47 0.050% * 0.1608% (0.11 0.02 0.02) = 0.000% HE1 HIS 80 - HN ASP- 15 9.07 +/- 1.18 0.070% * 0.0784% (0.05 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 10.21 +/- 0.33 0.015% * 0.0735% (0.05 0.02 0.02) = 0.000% HN THR 41 - HN ASP- 15 13.03 +/- 0.70 0.003% * 0.1713% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HN ASP- 15 13.09 +/- 0.43 0.003% * 0.0784% (0.05 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.218, support = 3.86, residual support = 21.4: HB THR 14 - HN ASP- 15 3.47 +/- 0.17 90.631% * 50.1097% (0.22 3.86 19.08) = 91.575% kept HB THR 14 - HN ALA 13 5.42 +/- 0.51 8.929% * 46.7816% (0.21 3.84 46.36) = 8.423% kept HA VAL 84 - HN ALA 13 9.51 +/- 0.27 0.214% * 0.1972% (0.17 0.02 0.02) = 0.001% HA GLU- 89 - HN ALA 13 11.47 +/- 0.52 0.071% * 0.2568% (0.22 0.02 0.02) = 0.000% HA LEU 37 - HN ALA 13 11.64 +/- 0.33 0.064% * 0.2568% (0.22 0.02 0.02) = 0.000% HA THR 85 - HN ALA 13 12.29 +/- 0.47 0.047% * 0.1647% (0.14 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 14.74 +/- 0.61 0.016% * 0.2737% (0.23 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 16.09 +/- 0.29 0.009% * 0.2101% (0.18 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 17.09 +/- 0.62 0.006% * 0.2737% (0.23 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 18.70 +/- 0.78 0.004% * 0.1755% (0.15 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 19.94 +/- 0.60 0.003% * 0.0987% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN ALA 13 19.93 +/- 0.22 0.003% * 0.0926% (0.08 0.02 0.02) = 0.000% HA GLU- 98 - HN ALA 13 26.11 +/- 2.45 0.001% * 0.2174% (0.18 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 31.88 +/- 2.31 0.000% * 0.2317% (0.20 0.02 0.02) = 0.000% HA THR 2 - HN ALA 13 29.80 +/- 0.35 0.000% * 0.0838% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 31.16 +/- 0.42 0.000% * 0.0893% (0.08 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 71.49 +/-16.47 0.000% * 0.2510% (0.21 0.02 0.02) = 0.000% HA LYS+ 118 - HN ALA 13 69.38 +/-14.30 0.000% * 0.2355% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.33, residual support = 52.6: HA PHE 16 - HN ASP- 15 4.69 +/- 0.10 98.338% * 98.4608% (0.14 3.33 52.60) = 99.991% kept HA PHE 16 - HN ALA 13 9.70 +/- 0.27 1.283% * 0.5545% (0.13 0.02 0.02) = 0.007% HA GLU- 8 - HN ASP- 15 13.32 +/- 0.37 0.191% * 0.5081% (0.12 0.02 0.02) = 0.001% HA GLU- 8 - HN ALA 13 13.35 +/- 0.37 0.188% * 0.4767% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 4.22, residual support = 38.6: O HB3 ASP- 54 - HN ASP- 54 3.37 +/- 0.14 99.818% * 96.6103% (0.29 4.22 38.56) = 100.000% kept HG3 MET 26 - HN LEU 71 9.83 +/- 0.41 0.171% * 0.0983% (0.06 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 19.09 +/- 1.28 0.003% * 0.2477% (0.16 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 23.97 +/- 0.58 0.001% * 1.0272% (0.65 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.81 +/- 0.31 0.002% * 0.2307% (0.15 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.33 +/- 0.28 0.001% * 0.5181% (0.33 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.45 +/- 2.58 0.001% * 0.6300% (0.40 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 24.03 +/- 1.50 0.001% * 0.3178% (0.20 0.02 0.02) = 0.000% HG3 MET 26 - HN ASP- 54 22.63 +/- 0.53 0.001% * 0.1949% (0.12 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.31 +/- 0.64 0.001% * 0.1250% (0.08 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 0.0196, residual support = 0.0196: HB2 ASP- 83 - HN ASP- 54 24.96 +/- 0.54 24.809% * 45.8647% (0.59 0.02 0.02) = 47.193% kept HB2 ASP- 83 - HN LEU 71 23.42 +/- 0.43 36.934% * 23.1328% (0.30 0.02 0.02) = 35.437% kept HB3 TYR 100 - HN LEU 71 23.95 +/- 3.57 36.188% * 10.3942% (0.13 0.02 0.02) = 15.601% kept HB3 TYR 100 - HN ASP- 54 37.67 +/- 2.77 2.070% * 20.6083% (0.27 0.02 0.02) = 1.769% Distance limit 4.12 A violated in 20 structures by 15.56 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.35, residual support = 25.5: O HA1 GLY 53 - HN ASP- 54 2.88 +/- 0.37 99.964% * 97.3149% (0.34 4.35 25.46) = 100.000% kept HD2 PRO 23 - HN LEU 71 12.01 +/- 0.10 0.025% * 0.1741% (0.13 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 17.15 +/- 1.76 0.006% * 0.1907% (0.15 0.02 0.02) = 0.000% HA1 GLY 53 - HN LEU 71 15.99 +/- 0.33 0.004% * 0.2258% (0.17 0.02 0.02) = 0.000% HD2 PRO 23 - HN ASP- 54 21.62 +/- 0.47 0.001% * 0.3452% (0.27 0.02 0.02) = 0.000% HA VAL 97 - HN ASP- 54 30.76 +/- 1.23 0.000% * 0.3781% (0.29 0.02 0.02) = 0.000% HA VAL 114 - HN LEU 71 56.58 +/-10.96 0.000% * 0.4597% (0.35 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 54 67.29 +/-12.18 0.000% * 0.9115% (0.70 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 1.93, residual support = 5.88: HG3 GLN 56 - HN ASP- 54 4.39 +/- 0.23 93.938% * 96.5329% (0.61 1.93 5.88) = 99.964% kept HB2 LEU 28 - HN LEU 71 7.49 +/- 1.14 5.914% * 0.5494% (0.34 0.02 1.28) = 0.036% HB2 LYS+ 34 - HN LEU 71 14.61 +/- 0.45 0.073% * 0.2827% (0.17 0.02 0.02) = 0.000% HB2 LEU 28 - HN ASP- 54 19.88 +/- 0.99 0.012% * 1.0892% (0.67 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 71 18.72 +/- 1.27 0.023% * 0.5038% (0.31 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 71 16.98 +/- 0.81 0.031% * 0.1615% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 54 21.59 +/- 0.61 0.007% * 0.5605% (0.34 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 54 24.87 +/- 0.92 0.003% * 0.3201% (0.20 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 7.5, residual support = 23.3: T HN ASP- 55 - HN ASP- 54 2.40 +/- 0.07 99.786% * 98.8812% (0.59 7.50 23.32) = 100.000% kept HN LEU 28 - HN LEU 71 6.80 +/- 0.42 0.212% * 0.0246% (0.05 0.02 1.28) = 0.000% T HN ASP- 55 - HN LEU 71 17.47 +/- 0.26 0.001% * 0.1330% (0.30 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.49 +/- 5.22 0.000% * 0.1470% (0.33 0.02 0.02) = 0.000% HN MET 102 - HN LEU 71 25.90 +/- 4.35 0.000% * 0.1275% (0.29 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 20.77 +/- 0.24 0.000% * 0.0487% (0.11 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 20.36 +/- 0.38 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 23.35 +/- 0.46 0.000% * 0.0625% (0.14 0.02 0.02) = 0.000% HN MET 102 - HN ASP- 54 39.63 +/- 3.26 0.000% * 0.2528% (0.57 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 42.06 +/- 4.01 0.000% * 0.2914% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) kept Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.354, support = 2.56, residual support = 7.61: O HA GLU- 98 - HN LYS+ 99 2.81 +/- 0.43 49.218% * 63.9155% (0.45 2.24 6.79) = 71.513% kept O HA LYS+ 99 - HN LYS+ 99 2.71 +/- 0.17 50.654% * 24.7375% (0.12 3.37 9.67) = 28.486% kept HA GLU- 98 - HN MET 96 8.07 +/- 0.58 0.083% * 0.4651% (0.37 0.02 0.02) = 0.001% HA LYS+ 99 - HN MET 96 10.07 +/- 0.75 0.021% * 0.1196% (0.09 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 96 10.61 +/- 1.09 0.017% * 0.1196% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN LYS+ 99 19.12 +/- 3.69 0.001% * 0.9416% (0.74 0.02 0.02) = 0.000% HA THR 85 - HN MET 96 16.00 +/- 1.43 0.001% * 0.7667% (0.60 0.02 0.02) = 0.000% HA VAL 84 - HN MET 96 16.09 +/- 1.61 0.001% * 0.3963% (0.31 0.02 0.02) = 0.000% HA LEU 37 - HN LYS+ 99 20.47 +/- 2.59 0.000% * 0.7882% (0.62 0.02 0.02) = 0.000% HA VAL 84 - HN LYS+ 99 20.77 +/- 3.52 0.001% * 0.4866% (0.38 0.02 0.02) = 0.000% HA GLU- 89 - HN MET 96 19.29 +/- 1.35 0.000% * 0.6419% (0.50 0.02 0.02) = 0.000% HA LYS+ 92 - HN LYS+ 99 16.72 +/- 2.50 0.002% * 0.1469% (0.12 0.02 0.02) = 0.000% HA LEU 37 - HN MET 96 19.45 +/- 1.46 0.000% * 0.6419% (0.50 0.02 0.02) = 0.000% HA GLU- 89 - HN LYS+ 99 25.06 +/- 2.58 0.000% * 0.7882% (0.62 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 26.99 +/- 3.78 0.000% * 0.6145% (0.48 0.02 0.02) = 0.000% HB THR 14 - HN MET 96 25.82 +/- 1.70 0.000% * 0.5718% (0.45 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 25.62 +/- 0.92 0.000% * 0.5361% (0.42 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 25.32 +/- 0.84 0.000% * 0.5004% (0.39 0.02 0.02) = 0.000% HB THR 14 - HN LYS+ 99 29.17 +/- 2.86 0.000% * 0.7022% (0.55 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 99 30.43 +/- 2.32 0.000% * 0.6584% (0.52 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 27.96 +/- 3.89 0.000% * 0.1469% (0.12 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 26.38 +/- 1.80 0.000% * 0.1196% (0.09 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 57.68 +/- 5.82 0.000% * 0.6584% (0.52 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 63.35 +/- 8.64 0.000% * 0.5361% (0.42 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.517, support = 2.93, residual support = 9.67: QD LYS+ 99 - HN LYS+ 99 3.60 +/- 0.44 98.766% * 85.3356% (0.52 2.93 9.67) = 99.993% kept HD3 LYS+ 33 - HN LYS+ 99 11.57 +/- 2.62 0.500% * 0.3603% (0.32 0.02 0.02) = 0.002% QD LYS+ 92 - HN MET 96 11.48 +/- 1.34 0.173% * 0.7217% (0.64 0.02 0.02) = 0.001% QD LYS+ 99 - HN MET 96 10.44 +/- 1.38 0.216% * 0.4742% (0.42 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN MET 96 11.41 +/- 1.54 0.169% * 0.2934% (0.26 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN MET 96 14.63 +/- 1.32 0.033% * 0.6261% (0.56 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 99 17.12 +/- 2.45 0.019% * 0.8863% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN MET 96 14.71 +/- 1.50 0.031% * 0.4113% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LYS+ 99 16.18 +/- 2.18 0.025% * 0.5051% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN MET 96 16.36 +/- 1.32 0.015% * 0.4742% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LYS+ 99 18.28 +/- 2.31 0.011% * 0.5823% (0.52 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 99 20.38 +/- 2.38 0.005% * 0.7688% (0.68 0.02 0.02) = 0.000% HB VAL 73 - HN MET 96 16.33 +/- 0.90 0.014% * 0.2667% (0.24 0.02 0.02) = 0.000% HB2 LEU 7 - HN MET 96 19.67 +/- 1.09 0.005% * 0.7396% (0.66 0.02 0.02) = 0.000% HG LEU 7 - HN MET 96 19.29 +/- 1.08 0.005% * 0.6261% (0.56 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 99 24.09 +/- 2.29 0.002% * 0.9082% (0.81 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 99 23.97 +/- 2.54 0.002% * 0.7688% (0.68 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 99 21.48 +/- 2.55 0.004% * 0.3275% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 19.61 +/- 0.91 0.005% * 0.1277% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 26.34 +/- 1.84 0.001% * 0.1568% (0.14 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 99 51.59 +/- 5.08 0.000% * 0.6972% (0.62 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 55.72 +/- 5.94 0.000% * 0.9516% (0.85 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 60.66 +/- 8.39 0.000% * 0.7749% (0.69 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 56.63 +/- 7.67 0.000% * 0.5677% (0.50 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 59.40 +/- 6.24 0.000% * 0.9082% (0.81 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 64.22 +/- 8.96 0.000% * 0.7396% (0.66 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): 12 chemical-shift based assignments, quality = 0.525, support = 0.02, residual support = 0.02: HB2 MET 46 - HN MET 96 12.94 +/- 1.63 20.855% * 11.0038% (0.64 0.02 0.02) = 27.796% kept HB2 LEU 71 - HN MET 96 13.73 +/- 0.72 13.118% * 8.6559% (0.50 0.02 0.02) = 13.754% kept HB2 LYS+ 33 - HN MET 96 12.88 +/- 1.26 19.769% * 4.9006% (0.29 0.02 0.02) = 11.734% kept HB2 LYS+ 33 - HN LYS+ 99 14.19 +/- 2.29 14.281% * 6.0179% (0.35 0.02 0.02) = 10.409% kept HB3 GLU- 36 - HN MET 96 14.31 +/- 1.49 10.585% * 7.7113% (0.45 0.02 0.02) = 9.887% kept HB2 MET 46 - HN LYS+ 99 17.15 +/- 2.64 4.877% * 13.5126% (0.79 0.02 0.02) = 7.982% kept HB3 GLU- 36 - HN LYS+ 99 16.04 +/- 2.67 6.897% * 9.4694% (0.55 0.02 0.02) = 7.911% kept HG3 PRO 23 - HN LYS+ 99 19.22 +/- 3.37 3.420% * 9.4694% (0.55 0.02 0.02) = 3.923% kept HB2 LEU 71 - HN LYS+ 99 19.35 +/- 2.53 2.590% * 10.6294% (0.62 0.02 0.02) = 3.335% kept HG3 PRO 23 - HN MET 96 17.38 +/- 0.97 3.264% * 7.7113% (0.45 0.02 0.02) = 3.049% kept HB3 GLU- 19 - HN MET 96 26.97 +/- 1.13 0.223% * 4.9006% (0.29 0.02 0.02) = 0.132% HB3 GLU- 19 - HN LYS+ 99 30.13 +/- 2.26 0.121% * 6.0179% (0.35 0.02 0.02) = 0.089% Distance limit 4.51 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.586, support = 3.7, residual support = 9.67: QG LYS+ 99 - HN LYS+ 99 3.47 +/- 0.74 99.033% * 91.3080% (0.59 3.70 9.67) = 99.995% kept QG LYS+ 92 - HN MET 96 10.29 +/- 1.12 0.385% * 0.5080% (0.60 0.02 0.02) = 0.002% HG12 ILE 48 - HN MET 96 11.10 +/- 1.31 0.251% * 0.4892% (0.58 0.02 0.02) = 0.001% QG LYS+ 99 - HN MET 96 10.66 +/- 0.94 0.159% * 0.4023% (0.48 0.02 0.02) = 0.001% HB3 LEU 31 - HN MET 96 13.56 +/- 1.24 0.056% * 0.5652% (0.67 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 99 16.01 +/- 2.23 0.040% * 0.6239% (0.74 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 99 16.69 +/- 1.98 0.018% * 0.6008% (0.71 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 99 17.48 +/- 2.39 0.013% * 0.6941% (0.82 0.02 0.02) = 0.000% HG13 ILE 79 - HN MET 96 17.55 +/- 1.03 0.011% * 0.4023% (0.48 0.02 0.02) = 0.000% QG LYS+ 21 - HN MET 96 20.75 +/- 1.04 0.004% * 0.5857% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 18.99 +/- 1.24 0.007% * 0.2490% (0.30 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 99 23.25 +/- 2.57 0.002% * 0.7192% (0.85 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 99 22.82 +/- 2.04 0.002% * 0.4940% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 19.61 +/- 0.91 0.005% * 0.1874% (0.22 0.02 0.02) = 0.000% HG LEU 50 - HN MET 96 18.63 +/- 0.86 0.007% * 0.1159% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 23.23 +/- 1.89 0.002% * 0.3058% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN MET 96 23.63 +/- 1.07 0.002% * 0.2626% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 99 26.12 +/- 2.79 0.001% * 0.3225% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 26.34 +/- 1.84 0.001% * 0.2301% (0.27 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 99 24.74 +/- 2.02 0.001% * 0.1423% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 99 43.40 +/- 4.12 0.000% * 0.4362% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 48.26 +/- 6.31 0.000% * 0.3552% (0.42 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.338, support = 2.48, residual support = 8.52: O HA SER 95 - HN MET 96 3.10 +/- 0.59 98.543% * 86.6045% (0.34 2.48 8.52) = 99.989% kept HB2 SER 27 - HN MET 96 8.74 +/- 0.87 0.379% * 1.2859% (0.62 0.02 0.02) = 0.006% HB THR 62 - HN MET 96 7.86 +/- 0.92 0.890% * 0.2511% (0.12 0.02 0.02) = 0.003% HB2 SER 27 - HN LYS+ 99 12.49 +/- 2.83 0.087% * 1.5790% (0.76 0.02 0.02) = 0.002% HA SER 95 - HN LYS+ 99 11.01 +/- 0.90 0.080% * 0.8570% (0.42 0.02 0.02) = 0.001% HA VAL 82 - HN MET 96 18.11 +/- 1.54 0.005% * 1.3235% (0.64 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 99 15.50 +/- 1.46 0.013% * 0.3083% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HN LYS+ 99 22.71 +/- 2.92 0.002% * 1.6253% (0.79 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 22.73 +/- 0.95 0.001% * 0.4425% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN MET 96 26.16 +/- 1.07 0.000% * 0.7543% (0.37 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 99 27.27 +/- 2.60 0.000% * 0.5434% (0.26 0.02 0.02) = 0.000% HA LYS+ 109 - HN LYS+ 99 31.39 +/- 2.42 0.000% * 1.1390% (0.55 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 99 32.25 +/- 2.01 0.000% * 0.9263% (0.45 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 38.01 +/- 3.96 0.000% * 0.9275% (0.45 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 37.24 +/- 3.61 0.000% * 0.7894% (0.38 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 43.59 +/- 5.65 0.000% * 0.6428% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1490 (2.17, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.764, support = 2.71, residual support = 6.78: QG GLU- 98 - HN LYS+ 99 4.12 +/- 0.56 85.307% * 90.7295% (0.76 2.71 6.79) = 99.886% kept QG GLU- 101 - HN LYS+ 99 6.51 +/- 1.42 10.969% * 0.6229% (0.71 0.02 0.02) = 0.088% QG GLU- 98 - HN MET 96 7.77 +/- 0.91 2.927% * 0.5447% (0.62 0.02 0.02) = 0.021% HB ILE 48 - HN MET 96 11.34 +/- 1.16 0.313% * 0.5073% (0.58 0.02 0.02) = 0.002% QG GLU- 101 - HN MET 96 12.89 +/- 1.82 0.142% * 0.5073% (0.58 0.02 0.02) = 0.001% HB2 GLU- 36 - HN MET 96 14.51 +/- 1.51 0.067% * 0.5953% (0.68 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LYS+ 99 16.39 +/- 2.60 0.048% * 0.7310% (0.84 0.02 0.02) = 0.000% HG LEU 68 - HN MET 96 14.84 +/- 0.88 0.049% * 0.3684% (0.42 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 96 15.64 +/- 0.96 0.037% * 0.3684% (0.42 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 99 17.61 +/- 1.80 0.021% * 0.6229% (0.71 0.02 0.02) = 0.000% HB2 MET 26 - HN LYS+ 99 18.05 +/- 3.08 0.029% * 0.4523% (0.52 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 96 16.26 +/- 0.93 0.028% * 0.4410% (0.50 0.02 0.02) = 0.000% HG LEU 68 - HN LYS+ 99 19.00 +/- 2.92 0.020% * 0.4523% (0.52 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 96 17.41 +/- 1.39 0.020% * 0.3684% (0.42 0.02 0.02) = 0.000% HB2 LEU 68 - HN LYS+ 99 20.61 +/- 2.94 0.010% * 0.5415% (0.62 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 99 22.45 +/- 2.33 0.005% * 0.4523% (0.52 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 96 23.03 +/- 1.25 0.003% * 0.3195% (0.37 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LYS+ 99 26.15 +/- 3.88 0.002% * 0.3924% (0.45 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 96 27.41 +/- 1.27 0.001% * 0.4410% (0.50 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 99 30.76 +/- 2.63 0.001% * 0.5415% (0.62 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.55, residual support = 2.3: O QB MET 96 - HN MET 96 2.95 +/- 0.33 98.754% * 89.5764% (0.34 1.55 2.30) = 99.978% kept QB MET 96 - HN LYS+ 99 7.40 +/- 0.79 0.976% * 1.4162% (0.42 0.02 0.02) = 0.016% HB3 ASP- 44 - HN LYS+ 99 12.14 +/- 3.55 0.195% * 2.1127% (0.62 0.02 0.02) = 0.005% HB3 ASP- 44 - HN MET 96 10.82 +/- 1.61 0.070% * 1.7205% (0.50 0.02 0.02) = 0.001% HB2 ASP- 90 - HN MET 96 16.44 +/- 1.27 0.004% * 2.3224% (0.68 0.02 0.02) = 0.000% HB2 ASP- 90 - HN LYS+ 99 21.85 +/- 3.23 0.001% * 2.8519% (0.84 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.373, support = 0.0195, residual support = 0.0195: HA GLN 49 - HN MET 96 15.19 +/- 1.06 88.685% * 75.3793% (0.38 0.02 0.02) = 97.568% kept HA GLN 49 - HN LYS+ 99 21.89 +/- 1.80 10.946% * 14.8974% (0.08 0.02 0.02) = 2.380% HA GLN 49 - HN TYR 107 41.35 +/- 5.72 0.369% * 9.7233% (0.05 0.02 0.02) = 0.052% Distance limit 4.06 A violated in 20 structures by 11.12 A, eliminated. Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) kept HN LYS+ 99 - HN LYS+ 99 (0.08) kept Peak 1494 (2.95, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.101, support = 3.52, residual support = 75.0: O HB3 TYR 107 - HN TYR 107 3.14 +/- 0.32 99.731% * 74.3418% (0.10 3.52 75.03) = 99.994% kept HE2 LYS+ 33 - HN MET 96 10.54 +/- 1.35 0.111% * 2.8501% (0.68 0.02 0.02) = 0.004% HG2 MET 26 - HN MET 96 13.63 +/- 1.07 0.023% * 3.1709% (0.76 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN LYS+ 99 12.06 +/- 2.07 0.081% * 0.5633% (0.13 0.02 0.02) = 0.001% HB3 PHE 91 - HN MET 96 13.51 +/- 1.50 0.025% * 0.7315% (0.18 0.02 0.02) = 0.000% HG2 MET 26 - HN LYS+ 99 16.62 +/- 2.89 0.021% * 0.6267% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 96 21.73 +/- 1.11 0.001% * 3.2566% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 96 22.20 +/- 0.90 0.001% * 2.8501% (0.68 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 96 28.85 +/- 1.11 0.000% * 2.9467% (0.71 0.02 0.02) = 0.000% HB3 PHE 91 - HN LYS+ 99 19.76 +/- 2.69 0.003% * 0.1446% (0.03 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 96 33.51 +/- 2.80 0.000% * 3.2784% (0.78 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 99 26.66 +/- 1.65 0.000% * 0.6479% (0.16 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 99 27.74 +/- 1.98 0.000% * 0.6436% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 99 29.03 +/- 2.22 0.000% * 0.5633% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN TYR 107 29.81 +/- 5.87 0.000% * 0.3676% (0.09 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 33.35 +/- 6.91 0.000% * 0.4090% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 96 30.20 +/- 1.36 0.000% * 0.5754% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 99 34.88 +/- 2.07 0.000% * 0.5824% (0.14 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 33.82 +/- 2.46 0.000% * 0.1137% (0.03 0.02 0.02) = 0.000% HB2 PHE 51 - HN TYR 107 45.19 +/- 6.84 0.000% * 0.4201% (0.10 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 39.95 +/- 6.67 0.000% * 0.0944% (0.02 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN TYR 107 47.70 +/- 6.09 0.000% * 0.3676% (0.09 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 51.43 +/- 7.37 0.000% * 0.3801% (0.09 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 46.59 +/- 8.78 0.000% * 0.0742% (0.02 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1495 (4.42, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.0994, support = 4.1, residual support = 75.0: O HA TYR 107 - HN TYR 107 2.82 +/- 0.16 99.885% * 79.3777% (0.10 4.10 75.03) = 99.999% kept HB THR 42 - HN MET 96 13.75 +/- 1.65 0.011% * 2.3423% (0.60 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 99 15.15 +/- 3.65 0.023% * 0.4629% (0.12 0.02 0.02) = 0.000% HA SER 103 - HN LYS+ 99 13.26 +/- 0.61 0.010% * 0.5846% (0.15 0.02 0.02) = 0.000% HA SER 103 - HN TYR 107 12.55 +/- 0.63 0.014% * 0.3815% (0.10 0.02 0.02) = 0.000% HA MET 102 - HN LYS+ 99 10.52 +/- 0.75 0.045% * 0.0820% (0.02 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 96 16.89 +/- 0.84 0.002% * 1.3741% (0.35 0.02 0.02) = 0.000% HA SER 103 - HN MET 96 20.67 +/- 1.40 0.001% * 2.9578% (0.76 0.02 0.02) = 0.000% HA MET 102 - HN MET 96 18.07 +/- 1.88 0.002% * 0.4148% (0.11 0.02 0.02) = 0.000% HA TYR 77 - HN MET 96 22.69 +/- 0.88 0.000% * 1.7352% (0.45 0.02 0.02) = 0.000% HA SER 113 - HN TYR 107 19.67 +/- 0.97 0.001% * 0.3546% (0.09 0.02 0.02) = 0.000% HA GLN 56 - HN MET 96 25.39 +/- 1.05 0.000% * 1.2600% (0.32 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 15.66 +/- 0.78 0.004% * 0.0535% (0.01 0.02 0.02) = 0.000% HA TYR 107 - HN MET 96 32.29 +/- 2.97 0.000% * 3.0042% (0.77 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 25.34 +/- 1.83 0.000% * 0.5937% (0.15 0.02 0.02) = 0.000% HB THR 42 - HN TYR 107 31.97 +/- 7.80 0.000% * 0.3021% (0.08 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 99 24.31 +/- 1.55 0.000% * 0.2716% (0.07 0.02 0.02) = 0.000% HA TYR 77 - HN LYS+ 99 28.34 +/- 2.16 0.000% * 0.3429% (0.09 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 48.60 +/- 6.35 0.000% * 2.7487% (0.71 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 31.96 +/- 1.97 0.000% * 0.2490% (0.06 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 42.43 +/- 4.17 0.000% * 0.5432% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HN TYR 107 45.06 +/- 7.15 0.000% * 0.2238% (0.06 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 44.52 +/- 5.05 0.000% * 0.1772% (0.05 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 49.91 +/- 6.53 0.000% * 0.1625% (0.04 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.33, support = 3.0, residual support = 7.1: O QB LYS+ 99 - HN LYS+ 99 2.35 +/- 0.36 83.120% * 12.8869% (0.16 3.34 9.67) = 63.829% kept QG MET 96 - HN MET 96 3.64 +/- 0.71 14.178% * 36.9228% (0.63 2.36 2.30) = 31.195% kept HB VAL 97 - HN MET 96 4.86 +/- 0.84 1.810% * 46.0859% (0.68 2.72 4.31) = 4.971% kept HB VAL 97 - HN LYS+ 99 5.81 +/- 0.80 0.705% * 0.0669% (0.13 0.02 0.36) = 0.003% QB LYS+ 99 - HN MET 96 9.32 +/- 0.75 0.025% * 0.3904% (0.79 0.02 0.02) = 0.001% QG MET 96 - HN LYS+ 99 7.43 +/- 1.11 0.101% * 0.0618% (0.12 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 96 11.83 +/- 1.03 0.007% * 0.3260% (0.66 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 99 9.95 +/- 1.09 0.036% * 0.0238% (0.05 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 96 14.80 +/- 1.56 0.002% * 0.2525% (0.51 0.02 0.02) = 0.000% QG MET 102 - HN MET 96 16.62 +/- 2.04 0.003% * 0.1205% (0.24 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 96 16.27 +/- 1.09 0.001% * 0.2368% (0.48 0.02 0.02) = 0.000% HB ILE 79 - HN MET 96 18.13 +/- 1.18 0.000% * 0.3904% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 96 17.40 +/- 1.26 0.001% * 0.2210% (0.45 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 15.27 +/- 1.05 0.001% * 0.0528% (0.11 0.02 0.02) = 0.000% QB MET 18 - HN MET 96 21.02 +/- 1.15 0.000% * 0.3767% (0.76 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 13.77 +/- 1.15 0.004% * 0.0155% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 18.49 +/- 3.02 0.001% * 0.0499% (0.10 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 18.97 +/- 1.68 0.000% * 0.0644% (0.13 0.02 0.02) = 0.000% HB ILE 9 - HN MET 96 22.07 +/- 1.26 0.000% * 0.1605% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 19.25 +/- 2.39 0.000% * 0.0437% (0.09 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 18.10 +/- 3.19 0.001% * 0.0104% (0.02 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 23.06 +/- 2.02 0.000% * 0.0771% (0.16 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 21.47 +/- 1.47 0.000% * 0.0504% (0.10 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 99 24.08 +/- 2.00 0.000% * 0.0745% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 23.10 +/- 1.91 0.000% * 0.0468% (0.09 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 22.84 +/- 1.66 0.000% * 0.0499% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 33.17 +/- 7.39 0.000% * 0.0285% (0.06 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 96 26.44 +/- 1.17 0.000% * 0.0773% (0.16 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 36.27 +/- 7.31 0.000% * 0.0486% (0.10 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 25.67 +/- 2.06 0.000% * 0.0317% (0.06 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 27.34 +/- 2.81 0.000% * 0.0403% (0.08 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 29.27 +/- 2.06 0.000% * 0.0437% (0.09 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 39.77 +/- 6.86 0.000% * 0.0504% (0.10 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 35.82 +/- 7.47 0.000% * 0.0326% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 33.87 +/- 7.57 0.000% * 0.0068% (0.01 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 51.49 +/- 6.74 0.000% * 0.3869% (0.78 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 39.98 +/- 7.89 0.000% * 0.0207% (0.04 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 29.70 +/- 2.42 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 42.17 +/- 8.70 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 39.54 +/- 4.95 0.000% * 0.0421% (0.08 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 45.41 +/- 4.50 0.000% * 0.0765% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 42.69 +/- 5.84 0.000% * 0.0305% (0.06 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.351, support = 2.8, residual support = 42.5: QD TYR 107 - HN TYR 107 4.01 +/- 0.33 68.350% * 26.0449% (0.08 4.24 75.03) = 55.915% kept HD22 ASN 29 - HN MET 96 5.90 +/- 1.95 25.157% * 51.8280% (0.74 0.88 0.77) = 40.954% kept QD TYR 100 - HN LYS+ 99 6.40 +/- 0.46 5.056% * 19.6353% (0.11 2.32 6.44) = 3.118% kept HD22 ASN 29 - HN LYS+ 99 10.18 +/- 2.75 1.359% * 0.2330% (0.15 0.02 0.02) = 0.010% QD TYR 100 - HN MET 96 12.88 +/- 0.86 0.066% * 0.8559% (0.54 0.02 0.02) = 0.002% QD TYR 100 - HN TYR 107 18.44 +/- 1.78 0.009% * 0.1104% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN MET 96 29.27 +/- 2.49 0.001% * 0.9523% (0.60 0.02 0.02) = 0.000% QD TYR 107 - HN LYS+ 99 23.08 +/- 1.71 0.002% * 0.1882% (0.12 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 31.02 +/- 4.69 0.001% * 0.1520% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.89, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.255, support = 1.72, residual support = 2.94: QG1 VAL 97 - HN MET 96 5.38 +/- 0.76 14.313% * 83.1604% (0.35 2.13 4.31) = 65.378% kept QG1 VAL 97 - HN LYS+ 99 3.62 +/- 0.73 85.512% * 7.3700% (0.07 0.95 0.36) = 34.617% kept QG1 VAL 73 - HN MET 96 12.51 +/- 0.72 0.055% * 0.7824% (0.35 0.02 0.02) = 0.002% QG1 VAL 39 - HN MET 96 14.64 +/- 1.33 0.025% * 0.7824% (0.35 0.02 0.02) = 0.001% QG2 VAL 38 - HN MET 96 17.62 +/- 1.33 0.008% * 1.7298% (0.78 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 96 15.65 +/- 1.20 0.016% * 0.5953% (0.27 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 96 18.99 +/- 1.24 0.005% * 1.4689% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 96 15.06 +/- 0.64 0.018% * 0.3056% (0.14 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 99 17.35 +/- 2.27 0.014% * 0.1546% (0.07 0.02 0.02) = 0.000% QG1 VAL 73 - HN LYS+ 99 17.22 +/- 1.94 0.010% * 0.1546% (0.07 0.02 0.02) = 0.000% QG2 VAL 38 - HN LYS+ 99 20.12 +/- 2.03 0.004% * 0.3419% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 107 19.52 +/- 1.75 0.005% * 0.1803% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN LYS+ 99 19.24 +/- 2.05 0.005% * 0.1177% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 23.23 +/- 1.89 0.002% * 0.2903% (0.13 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 107 31.68 +/- 6.75 0.001% * 0.2231% (0.10 0.02 0.02) = 0.000% QD1 LEU 50 - HN LYS+ 99 20.30 +/- 1.74 0.003% * 0.0604% (0.03 0.02 0.02) = 0.000% QG1 VAL 97 - HN TYR 107 23.16 +/- 1.81 0.002% * 0.1009% (0.05 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 96 43.42 +/- 5.30 0.000% * 1.3975% (0.63 0.02 0.02) = 0.000% QG1 VAL 39 - HN TYR 107 30.39 +/- 6.37 0.001% * 0.1009% (0.05 0.02 0.02) = 0.000% QD1 LEU 7 - HN TYR 107 32.44 +/- 6.18 0.001% * 0.0768% (0.03 0.02 0.02) = 0.000% QG1 VAL 73 - HN TYR 107 32.52 +/- 5.28 0.001% * 0.1009% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 107 36.74 +/- 6.17 0.000% * 0.1895% (0.09 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 99 38.34 +/- 3.47 0.000% * 0.2762% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HN TYR 107 35.66 +/- 5.22 0.000% * 0.0394% (0.02 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.759, support = 2.48, residual support = 8.52: QB SER 95 - HN MET 96 3.11 +/- 0.80 89.679% * 93.6735% (0.76 2.48 8.52) = 99.988% kept HA1 GLY 108 - HN TYR 107 4.98 +/- 0.41 8.771% * 0.0771% (0.08 0.02 19.97) = 0.008% HA1 GLY 64 - HN MET 96 7.03 +/- 0.97 0.997% * 0.2175% (0.22 0.02 0.02) = 0.003% QB SER 95 - HN LYS+ 99 9.79 +/- 1.38 0.138% * 0.1492% (0.15 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 96 13.76 +/- 1.74 0.043% * 0.4428% (0.45 0.02 0.02) = 0.000% HA LEU 68 - HN MET 96 14.15 +/- 0.75 0.016% * 0.4428% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 99 16.89 +/- 4.05 0.073% * 0.0875% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 96 15.26 +/- 0.78 0.011% * 0.5373% (0.54 0.02 0.02) = 0.000% HA LYS+ 33 - HN MET 96 12.56 +/- 1.38 0.044% * 0.1059% (0.11 0.02 0.02) = 0.000% QB SER 103 - HN TYR 107 11.09 +/- 0.62 0.084% * 0.0452% (0.05 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 99 12.45 +/- 0.95 0.053% * 0.0693% (0.07 0.02 0.02) = 0.000% HB THR 41 - HN MET 96 18.83 +/- 1.53 0.004% * 0.7548% (0.76 0.02 0.02) = 0.000% HA1 GLY 64 - HN LYS+ 99 12.71 +/- 2.15 0.037% * 0.0430% (0.04 0.02 0.02) = 0.000% HA VAL 39 - HN MET 96 20.47 +/- 1.47 0.002% * 0.7220% (0.73 0.02 0.02) = 0.000% QB SER 103 - HN MET 96 18.98 +/- 1.57 0.004% * 0.3507% (0.35 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 18.79 +/- 3.54 0.008% * 0.1062% (0.11 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 99 21.22 +/- 3.26 0.004% * 0.1492% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.47 +/- 2.32 0.023% * 0.0209% (0.02 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 99 19.13 +/- 2.75 0.004% * 0.0875% (0.09 0.02 0.02) = 0.000% HB THR 41 - HN TYR 107 35.93 +/- 9.00 0.002% * 0.0974% (0.10 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 99 23.36 +/- 2.76 0.001% * 0.1427% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 96 35.36 +/- 3.68 0.000% * 0.5977% (0.60 0.02 0.02) = 0.000% HD2 PRO 17 - HN MET 96 29.71 +/- 1.46 0.000% * 0.4115% (0.41 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 28.64 +/- 2.11 0.000% * 0.1181% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HN TYR 107 35.08 +/- 8.06 0.001% * 0.0571% (0.06 0.02 0.02) = 0.000% HA VAL 39 - HN TYR 107 37.68 +/- 8.41 0.000% * 0.0931% (0.09 0.02 0.02) = 0.000% QB SER 95 - HN TYR 107 29.69 +/- 3.22 0.000% * 0.0974% (0.10 0.02 0.02) = 0.000% HB3 SER 67 - HN TYR 107 35.61 +/- 7.73 0.000% * 0.0693% (0.07 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 31.21 +/- 6.29 0.001% * 0.0137% (0.01 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 99 33.69 +/- 2.40 0.000% * 0.0813% (0.08 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 37.23 +/- 6.64 0.000% * 0.0571% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HN TYR 107 33.45 +/- 4.60 0.000% * 0.0281% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN TYR 107 47.01 +/- 8.66 0.000% * 0.0531% (0.05 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.0812, support = 3.46, residual support = 75.0: O HB2 TYR 107 - HN TYR 107 2.45 +/- 0.45 99.969% * 75.9976% (0.08 3.46 75.03) = 99.999% kept HD2 ARG+ 47 - HN MET 96 15.02 +/- 1.96 0.013% * 3.9205% (0.73 0.02 0.02) = 0.001% HB2 PHE 91 - HN MET 96 12.80 +/- 1.35 0.012% * 3.8089% (0.71 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN MET 96 17.06 +/- 1.32 0.002% * 4.2094% (0.78 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN LYS+ 99 18.02 +/- 2.44 0.003% * 0.8319% (0.15 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 22.99 +/- 1.33 0.000% * 3.0840% (0.57 0.02 0.02) = 0.000% HB2 PHE 91 - HN LYS+ 99 19.10 +/- 2.62 0.001% * 0.7528% (0.14 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN LYS+ 99 21.03 +/- 2.77 0.001% * 0.7748% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 31.40 +/- 7.77 0.000% * 0.5430% (0.10 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.17 +/- 2.58 0.000% * 3.4007% (0.63 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 99 25.26 +/- 1.53 0.000% * 0.6721% (0.12 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 99 27.78 +/- 2.63 0.000% * 0.6095% (0.11 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 39.51 +/- 6.62 0.000% * 0.4913% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 40.39 +/- 6.69 0.000% * 0.5057% (0.09 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 44.15 +/- 8.44 0.000% * 0.3978% (0.07 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.67, residual support = 74.0: O HA GLN 49 - HN LEU 50 2.33 +/- 0.04 100.000% * 99.7320% (0.58 6.67 73.98) = 100.000% kept HA GLN 49 - HN ASP- 104 33.36 +/- 3.69 0.000% * 0.2532% (0.49 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 48.35 +/- 7.66 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 7.64, residual support = 172.6: O HB3 LEU 50 - HN LEU 50 2.53 +/- 0.08 99.746% * 98.4638% (0.76 7.64 172.64) = 99.999% kept QD2 LEU 71 - HN LEU 50 7.98 +/- 0.27 0.103% * 0.2578% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 50 8.66 +/- 0.56 0.068% * 0.2532% (0.75 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 50 8.31 +/- 0.23 0.082% * 0.1775% (0.52 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 104 23.80 +/- 3.31 0.000% * 0.2182% (0.64 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 25.26 +/- 3.80 0.000% * 0.1502% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 30.96 +/- 3.94 0.000% * 0.2143% (0.63 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 33.95 +/- 3.89 0.000% * 0.2182% (0.64 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 37.15 +/- 7.37 0.000% * 0.0088% (0.03 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 36.74 +/- 5.84 0.000% * 0.0127% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 42.05 +/- 8.12 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 48.68 +/- 7.72 0.000% * 0.0127% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) kept Peak 1504 (0.82, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.66, support = 1.5, residual support = 7.01: QD2 LEU 61 - HN LEU 50 3.31 +/- 0.54 93.167% * 88.4044% (0.66 1.50 7.02) = 99.948% kept QG2 ILE 79 - HN LEU 50 6.04 +/- 0.19 3.629% * 0.8242% (0.46 0.02 8.12) = 0.036% QG2 THR 10 - HN LEU 50 8.66 +/- 0.56 0.439% * 0.8851% (0.50 0.02 0.02) = 0.005% QD2 LEU 28 - HN LEU 50 6.92 +/- 0.31 1.424% * 0.2689% (0.15 0.02 0.02) = 0.005% QD2 LEU 7 - HN LEU 50 8.06 +/- 0.47 0.607% * 0.2097% (0.12 0.02 0.02) = 0.002% QG2 VAL 84 - HN LEU 50 10.13 +/- 0.22 0.159% * 0.7693% (0.43 0.02 0.02) = 0.001% HG LEU 71 - HN LEU 50 10.99 +/- 0.27 0.093% * 1.0385% (0.58 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 50 9.26 +/- 0.43 0.256% * 0.3025% (0.17 0.02 0.02) = 0.001% QG2 ILE 9 - HN LEU 50 10.62 +/- 0.39 0.121% * 0.4194% (0.23 0.02 0.02) = 0.001% QG2 VAL 39 - HN LEU 50 12.49 +/- 0.40 0.045% * 0.4635% (0.26 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 50 12.24 +/- 0.26 0.050% * 0.3778% (0.21 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 104 24.57 +/- 4.58 0.001% * 0.6512% (0.36 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 104 23.64 +/- 4.98 0.002% * 0.3198% (0.18 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 104 26.58 +/- 2.87 0.000% * 0.9978% (0.56 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 104 25.26 +/- 4.96 0.001% * 0.3924% (0.22 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 104 25.97 +/- 3.58 0.001% * 0.6977% (0.39 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 104 28.83 +/- 4.75 0.000% * 0.8791% (0.49 0.02 0.02) = 0.000% QD2 LEU 28 - HN ASP- 104 23.26 +/- 3.16 0.001% * 0.2276% (0.13 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 104 27.03 +/- 4.20 0.001% * 0.3550% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 30.96 +/- 3.94 0.000% * 0.7492% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 104 26.69 +/- 4.05 0.001% * 0.2561% (0.14 0.02 0.02) = 0.000% QD2 LEU 7 - HN ASP- 104 28.80 +/- 4.43 0.000% * 0.1775% (0.10 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 110 36.71 +/- 8.64 0.000% * 0.0229% (0.01 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 110 37.39 +/- 7.32 0.000% * 0.0380% (0.02 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 110 39.18 +/- 6.08 0.000% * 0.0583% (0.03 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 110 37.82 +/- 7.07 0.000% * 0.0407% (0.02 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 110 44.02 +/- 7.59 0.000% * 0.0513% (0.03 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 110 36.69 +/- 7.22 0.000% * 0.0187% (0.01 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 110 37.95 +/- 8.18 0.000% * 0.0207% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 42.05 +/- 8.12 0.000% * 0.0438% (0.02 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 36.15 +/- 5.92 0.000% * 0.0133% (0.01 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 37.77 +/- 7.92 0.000% * 0.0150% (0.01 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 39.92 +/- 7.71 0.000% * 0.0104% (0.01 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.98, residual support = 172.6: O HA LEU 50 - HN LEU 50 2.93 +/- 0.00 99.813% * 99.1278% (0.75 6.98 172.64) = 100.000% kept HA ALA 81 - HN LEU 50 8.42 +/- 0.24 0.181% * 0.2081% (0.55 0.02 0.02) = 0.000% HA TYR 22 - HN LEU 50 15.45 +/- 0.23 0.005% * 0.1178% (0.31 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 29.01 +/- 6.34 0.001% * 0.0997% (0.26 0.02 0.02) = 0.000% HA ALA 81 - HN ASP- 104 30.99 +/- 4.45 0.000% * 0.1761% (0.47 0.02 0.02) = 0.000% HA LEU 50 - HN ASP- 104 34.80 +/- 4.08 0.000% * 0.2404% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 42.02 +/- 9.77 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 45.57 +/- 8.60 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 49.18 +/- 8.18 0.000% * 0.0140% (0.04 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.85, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.63, support = 7.55, residual support = 168.8: O HB2 LEU 50 - HN LEU 50 2.84 +/- 0.08 88.661% * 77.0684% (0.64 7.67 172.64) = 97.244% kept HB2 LYS+ 58 - HN LEU 50 4.28 +/- 0.51 9.476% * 20.4195% (0.43 3.00 32.06) = 2.754% kept QB GLU- 60 - HN LEU 50 5.54 +/- 0.28 1.681% * 0.0742% (0.23 0.02 0.02) = 0.002% QB LYS+ 32 - HN LEU 50 9.78 +/- 0.33 0.055% * 0.2220% (0.70 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 50 10.52 +/- 0.82 0.040% * 0.2220% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 50 12.10 +/- 0.80 0.017% * 0.1746% (0.55 0.02 0.02) = 0.000% HG LEU 35 - HN LEU 50 11.06 +/- 0.98 0.031% * 0.0742% (0.23 0.02 0.02) = 0.000% HB2 LEU 35 - HN LEU 50 11.88 +/- 0.38 0.017% * 0.0742% (0.23 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 50 16.18 +/- 1.41 0.003% * 0.2156% (0.68 0.02 0.02) = 0.000% HB3 MET 46 - HN LEU 50 12.59 +/- 0.63 0.013% * 0.0421% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 50 15.22 +/- 0.25 0.004% * 0.0669% (0.21 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 104 23.19 +/- 3.57 0.001% * 0.1879% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 104 24.98 +/- 4.03 0.000% * 0.1478% (0.47 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 33.06 +/- 5.20 0.000% * 0.1879% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 31.12 +/- 6.99 0.000% * 0.0566% (0.18 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 26.75 +/- 4.91 0.000% * 0.0356% (0.11 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 28.52 +/- 4.38 0.000% * 0.0628% (0.20 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 28.85 +/- 4.63 0.000% * 0.0628% (0.20 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 35.46 +/- 3.96 0.000% * 0.1700% (0.54 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 29.64 +/- 3.01 0.000% * 0.0628% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 37.07 +/- 3.85 0.000% * 0.1152% (0.36 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 104 41.62 +/- 5.43 0.000% * 0.1825% (0.58 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 36.83 +/- 6.70 0.000% * 0.0110% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 40.41 +/- 7.44 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 47.41 +/- 9.53 0.000% * 0.0110% (0.03 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 42.83 +/- 8.88 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 42.69 +/- 8.58 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 53.55 +/-11.05 0.000% * 0.0107% (0.03 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 41.96 +/- 8.35 0.000% * 0.0021% (0.01 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 50.06 +/- 7.86 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 45.01 +/- 9.69 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 43.53 +/- 6.19 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 51.68 +/- 7.66 0.000% * 0.0067% (0.02 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 7.98, residual support = 16.7: QD2 LEU 57 - HN LEU 50 2.93 +/- 0.35 100.000% * 99.7758% (0.46 7.98 16.68) = 100.000% kept QD2 LEU 57 - HN ASP- 104 30.75 +/- 3.13 0.000% * 0.2118% (0.39 0.02 0.02) = 0.000% QD2 LEU 57 - HN ARG+ 110 43.02 +/- 6.63 0.000% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.64, support = 7.25, residual support = 69.9: HB3 GLN 49 - HN LEU 50 3.09 +/- 0.44 74.475% * 71.8019% (0.68 7.26 73.98) = 90.274% kept HB3 LYS+ 58 - HN LEU 50 3.83 +/- 0.23 22.177% * 25.9670% (0.25 7.15 32.06) = 9.722% kept QD LYS+ 58 - HN LEU 50 5.65 +/- 0.53 2.336% * 0.0681% (0.23 0.02 32.06) = 0.003% HB2 LEU 57 - HN LEU 50 6.87 +/- 0.35 0.680% * 0.1073% (0.37 0.02 16.68) = 0.001% HB VAL 73 - HN LEU 50 9.06 +/- 0.26 0.132% * 0.0828% (0.29 0.02 5.31) = 0.000% QD LYS+ 66 - HN LEU 50 10.63 +/- 0.51 0.048% * 0.2035% (0.70 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 50 9.17 +/- 0.67 0.121% * 0.0752% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 50 14.86 +/- 0.96 0.007% * 0.0386% (0.13 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 50 20.37 +/- 0.41 0.001% * 0.2200% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 50 15.74 +/- 0.58 0.005% * 0.0386% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LEU 50 16.48 +/- 0.50 0.004% * 0.0491% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 104 20.60 +/- 4.23 0.002% * 0.0637% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LEU 50 18.64 +/- 0.67 0.002% * 0.0752% (0.26 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 104 26.82 +/- 5.70 0.001% * 0.1862% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 24.06 +/- 4.87 0.002% * 0.0416% (0.14 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 104 26.11 +/- 3.92 0.000% * 0.1723% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 25.83 +/- 5.33 0.001% * 0.0327% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 25.54 +/- 5.03 0.001% * 0.0327% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 15.72 +/- 0.56 0.005% * 0.0045% (0.02 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 104 31.60 +/- 5.23 0.000% * 0.0700% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 104 30.78 +/- 4.50 0.000% * 0.0637% (0.22 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 104 35.24 +/- 4.01 0.000% * 0.1674% (0.58 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 32.09 +/- 1.65 0.000% * 0.0767% (0.26 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 104 33.90 +/- 3.85 0.000% * 0.0576% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 37.46 +/- 3.93 0.000% * 0.0615% (0.21 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 104 40.28 +/- 3.78 0.000% * 0.0908% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 39.36 +/-10.05 0.000% * 0.0109% (0.04 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 50 56.53 +/-10.00 0.000% * 0.0906% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 39.79 +/- 6.58 0.000% * 0.0101% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 110 36.14 +/- 6.91 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 38.27 +/- 8.21 0.000% * 0.0024% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 39.57 +/- 8.85 0.000% * 0.0019% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 39.69 +/- 8.56 0.000% * 0.0019% (0.01 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 49.93 +/- 8.22 0.000% * 0.0098% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 46.27 +/- 7.91 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 45.89 +/- 8.52 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 46.65 +/- 7.07 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 54.80 +/- 8.03 0.000% * 0.0053% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 51.91 +/- 7.94 0.000% * 0.0036% (0.01 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.485, support = 6.39, residual support = 74.0: HG2 GLN 49 - HN LEU 50 4.67 +/- 0.48 32.070% * 82.5837% (0.64 6.13 73.98) = 71.679% kept HB2 GLN 49 - HN LEU 50 4.07 +/- 0.26 67.717% * 15.4523% (0.10 7.07 73.98) = 28.320% kept HG2 MET 46 - HN LEU 50 12.02 +/- 0.59 0.114% * 0.2980% (0.70 0.02 0.02) = 0.001% QG GLU- 94 - HN LEU 50 14.39 +/- 1.45 0.050% * 0.3221% (0.76 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASP- 104 26.96 +/- 7.28 0.018% * 0.1657% (0.39 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 50 18.29 +/- 0.24 0.009% * 0.1958% (0.46 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 50 18.46 +/- 0.42 0.008% * 0.0719% (0.17 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 104 24.45 +/- 5.80 0.010% * 0.0608% (0.14 0.02 0.02) = 0.000% QG GLU- 94 - HN ASP- 104 23.98 +/- 2.15 0.002% * 0.2727% (0.64 0.02 0.02) = 0.000% HG2 MET 46 - HN ASP- 104 28.99 +/- 5.24 0.001% * 0.2523% (0.59 0.02 0.02) = 0.000% HG2 GLN 49 - HN ASP- 104 33.76 +/- 3.92 0.000% * 0.2283% (0.54 0.02 0.02) = 0.000% HB2 GLN 49 - HN ASP- 104 34.60 +/- 4.07 0.000% * 0.0370% (0.09 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 39.98 +/-10.10 0.001% * 0.0097% (0.02 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 43.75 +/- 9.08 0.000% * 0.0147% (0.03 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 38.79 +/- 4.39 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 38.75 +/- 9.19 0.001% * 0.0036% (0.01 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 48.78 +/- 7.89 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 49.23 +/- 8.30 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 4.78, residual support = 14.4: HN GLY 59 - HN LEU 50 3.35 +/- 0.16 99.905% * 98.7945% (0.66 4.78 14.35) = 100.000% kept QD TYR 22 - HN LEU 50 11.28 +/- 0.31 0.072% * 0.0943% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 50 14.49 +/- 1.31 0.018% * 0.3461% (0.55 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 104 25.61 +/- 5.06 0.003% * 0.0799% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 104 33.70 +/- 6.21 0.000% * 0.2930% (0.47 0.02 0.02) = 0.000% HN GLY 59 - HN ASP- 104 37.10 +/- 3.52 0.000% * 0.3500% (0.56 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 47.72 +/-10.65 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 37.75 +/- 8.22 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 51.93 +/- 7.57 0.000% * 0.0204% (0.03 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.609, support = 1.41, residual support = 2.8: O HA SER 103 - HN ASP- 104 2.34 +/- 0.07 98.702% * 83.9826% (0.61 1.41 2.80) = 99.983% kept HA1 GLY 59 - HN LEU 50 4.96 +/- 0.12 1.135% * 1.1888% (0.61 0.02 14.35) = 0.016% HA GLN 56 - HN LEU 50 8.97 +/- 0.27 0.032% * 1.1346% (0.58 0.02 0.02) = 0.000% HA TYR 77 - HN LEU 50 8.28 +/- 0.19 0.052% * 0.3702% (0.19 0.02 31.46) = 0.000% HA TYR 107 - HN ASP- 104 11.10 +/- 0.76 0.010% * 1.1601% (0.59 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.52 +/- 0.69 0.052% * 0.0678% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 13.69 +/- 0.23 0.003% * 0.3702% (0.19 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 10.61 +/- 0.34 0.012% * 0.0727% (0.04 0.02 0.02) = 0.000% HB THR 42 - HN ASP- 104 24.01 +/- 6.39 0.001% * 1.2456% (0.64 0.02 0.02) = 0.000% HB THR 42 - HN LEU 50 18.70 +/- 0.25 0.000% * 1.4715% (0.75 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 50 15.89 +/- 0.31 0.001% * 0.2938% (0.15 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 22.55 +/- 4.44 0.001% * 0.2487% (0.13 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 29.34 +/- 1.30 0.000% * 1.2456% (0.64 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 33.21 +/- 3.18 0.000% * 1.4044% (0.72 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 21.38 +/- 0.91 0.000% * 0.0694% (0.04 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 31.87 +/- 5.91 0.000% * 0.3134% (0.16 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 36.36 +/- 3.23 0.000% * 1.0063% (0.52 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 43.20 +/- 6.04 0.000% * 1.3705% (0.70 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 42.55 +/- 4.14 0.000% * 0.9604% (0.49 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 38.07 +/- 4.85 0.000% * 0.3134% (0.16 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 39.34 +/- 8.95 0.000% * 0.0727% (0.04 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 57.74 +/- 9.64 0.000% * 1.4715% (0.75 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 37.78 +/- 7.34 0.000% * 0.0145% (0.01 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 51.51 +/- 7.06 0.000% * 0.0588% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 46.39 +/- 8.72 0.000% * 0.0183% (0.01 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 56.39 +/- 8.74 0.000% * 0.0561% (0.03 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 51.49 +/- 9.06 0.000% * 0.0183% (0.01 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.581, support = 0.261, residual support = 0.193: QB ASP- 105 - HN ASP- 104 4.05 +/- 0.53 83.917% * 43.2531% (0.62 0.24 0.21) = 89.812% kept QB MET 102 - HN ASP- 104 5.75 +/- 0.41 13.432% * 30.5759% (0.22 0.47 0.02) = 10.163% kept QB ASP- 112 - HN ARG+ 110 7.69 +/- 0.31 2.283% * 0.2202% (0.04 0.02 0.02) = 0.012% HE3 LYS+ 32 - HN LEU 50 11.80 +/- 0.52 0.158% * 1.6757% (0.29 0.02 0.02) = 0.007% HB2 ASP- 75 - HN LEU 50 14.66 +/- 0.21 0.042% * 3.0670% (0.52 0.02 0.02) = 0.003% HB3 ASP- 70 - HN LEU 50 13.67 +/- 0.52 0.064% * 1.3781% (0.23 0.02 0.02) = 0.002% QB ASP- 105 - HN ARG+ 110 13.49 +/- 0.79 0.089% * 0.2130% (0.04 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 104 23.85 +/- 1.25 0.002% * 3.7711% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 104 25.48 +/- 3.80 0.003% * 1.4185% (0.24 0.02 0.02) = 0.000% QB MET 102 - HN LEU 50 27.74 +/- 2.82 0.001% * 1.5230% (0.26 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 104 29.60 +/- 5.43 0.001% * 1.1665% (0.20 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 50 34.28 +/- 3.90 0.000% * 4.3089% (0.73 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 104 37.59 +/- 6.30 0.000% * 2.5961% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN ARG+ 110 21.65 +/- 1.07 0.005% * 0.0753% (0.01 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 50 49.21 +/- 8.95 0.000% * 4.4550% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ARG+ 110 41.19 +/- 7.13 0.000% * 0.0828% (0.01 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ARG+ 110 50.00 +/-10.22 0.000% * 0.1516% (0.03 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ARG+ 110 44.54 +/- 8.18 0.000% * 0.0681% (0.01 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.431, support = 6.77, residual support = 73.9: HG3 GLN 49 - HN LEU 50 3.77 +/- 0.45 85.720% * 91.7318% (0.43 6.77 73.98) = 99.951% kept HG3 GLU- 60 - HN LEU 50 6.20 +/- 0.44 4.925% * 0.4150% (0.66 0.02 0.02) = 0.026% QG MET 102 - HN ASP- 104 5.91 +/- 0.70 7.682% * 0.1381% (0.22 0.02 0.02) = 0.013% HB ILE 79 - HN LEU 50 7.79 +/- 0.23 1.291% * 0.4773% (0.76 0.02 8.12) = 0.008% QB LYS+ 99 - HN ASP- 104 13.16 +/- 1.05 0.065% * 0.4041% (0.64 0.02 0.02) = 0.000% QB MET 18 - HN LEU 50 13.16 +/- 0.34 0.058% * 0.4525% (0.72 0.02 0.02) = 0.000% HG3 MET 46 - HN LEU 50 13.53 +/- 0.65 0.049% * 0.3286% (0.52 0.02 0.02) = 0.000% HB ILE 9 - HN LEU 50 13.35 +/- 0.25 0.051% * 0.2145% (0.34 0.02 0.02) = 0.000% QG MET 96 - HN LEU 50 16.78 +/- 1.48 0.014% * 0.3656% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LEU 50 16.03 +/- 0.55 0.017% * 0.2902% (0.46 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 50 14.40 +/- 0.64 0.033% * 0.0738% (0.12 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 104 19.24 +/- 1.54 0.007% * 0.3095% (0.49 0.02 0.02) = 0.000% HB VAL 97 - HN LEU 50 20.20 +/- 1.61 0.005% * 0.3996% (0.64 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 104 20.01 +/- 1.24 0.005% * 0.3382% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 50 16.79 +/- 0.66 0.013% * 0.1065% (0.17 0.02 0.02) = 0.000% QB LYS+ 99 - HN LEU 50 22.02 +/- 2.24 0.003% * 0.4773% (0.76 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 110 13.84 +/- 0.98 0.044% * 0.0232% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ASP- 104 26.48 +/- 5.26 0.003% * 0.2456% (0.39 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 104 28.10 +/- 5.52 0.001% * 0.2782% (0.44 0.02 0.02) = 0.000% HB3 MET 26 - HN ASP- 104 26.68 +/- 6.08 0.005% * 0.0625% (0.10 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 104 30.74 +/- 4.77 0.001% * 0.3831% (0.61 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 104 32.61 +/- 4.51 0.000% * 0.4041% (0.64 0.02 0.02) = 0.000% QG MET 102 - HN LEU 50 28.40 +/- 3.07 0.001% * 0.1632% (0.26 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 104 31.18 +/- 3.24 0.000% * 0.3513% (0.56 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 104 32.42 +/- 2.01 0.000% * 0.3969% (0.63 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 104 33.56 +/- 5.10 0.000% * 0.1816% (0.29 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 104 34.66 +/- 3.88 0.000% * 0.2293% (0.36 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 21.44 +/- 1.11 0.003% * 0.0081% (0.01 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ASP- 104 36.50 +/- 5.83 0.000% * 0.0902% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 28.72 +/- 2.50 0.001% * 0.0236% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 110 41.72 +/- 9.34 0.000% * 0.0224% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 110 39.91 +/- 9.01 0.000% * 0.0143% (0.02 0.02 0.02) = 0.000% HB VAL 114 - HN LEU 50 60.43 +/- 9.92 0.000% * 0.4689% (0.75 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 34.41 +/- 4.24 0.000% * 0.0181% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 37.23 +/- 3.62 0.000% * 0.0198% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 42.91 +/- 9.15 0.000% * 0.0162% (0.03 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 46.43 +/- 8.79 0.000% * 0.0236% (0.04 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 46.27 +/-10.05 0.000% * 0.0106% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 40.78 +/- 9.00 0.000% * 0.0036% (0.01 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 48.01 +/-10.81 0.000% * 0.0053% (0.01 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 46.76 +/- 6.81 0.000% * 0.0205% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 49.66 +/- 7.80 0.000% * 0.0134% (0.02 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.01 A, kept. Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.442, support = 1.41, residual support = 2.8: QB SER 103 - HN ASP- 104 3.06 +/- 0.30 99.851% * 85.5732% (0.44 1.41 2.80) = 99.999% kept HA1 GLY 64 - HN LEU 50 12.10 +/- 0.37 0.031% * 1.8071% (0.66 0.02 0.02) = 0.001% HA LEU 31 - HN LEU 50 12.81 +/- 0.43 0.021% * 1.6681% (0.61 0.02 0.02) = 0.000% QB SER 113 - HN ARG+ 110 10.28 +/- 0.46 0.090% * 0.1028% (0.04 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 50 17.89 +/- 0.89 0.003% * 1.2635% (0.46 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 104 26.23 +/- 4.81 0.001% * 1.4120% (0.52 0.02 0.02) = 0.000% HA1 GLY 64 - HN ASP- 104 24.95 +/- 3.44 0.001% * 1.5296% (0.56 0.02 0.02) = 0.000% QB SER 113 - HN ASP- 104 26.67 +/- 1.45 0.000% * 1.7595% (0.64 0.02 0.02) = 0.000% QB SER 103 - HN LEU 50 30.11 +/- 2.73 0.000% * 1.4310% (0.52 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 110 19.05 +/- 1.10 0.002% * 0.0707% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ASP- 104 41.13 +/- 5.53 0.000% * 1.0696% (0.39 0.02 0.02) = 0.000% QB SER 113 - HN LEU 50 51.79 +/- 9.01 0.000% * 2.0786% (0.76 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 110 40.64 +/- 8.25 0.000% * 0.0825% (0.03 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 110 40.90 +/- 6.34 0.000% * 0.0893% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 110 52.68 +/-11.36 0.000% * 0.0625% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 4.88, residual support = 159.9: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.831% * 97.2505% (0.21 4.88 159.92) = 99.999% kept HN THR 14 - HD21 ASN 12 5.71 +/- 0.98 0.159% * 0.5489% (0.29 0.02 13.06) = 0.001% HN THR 41 - HD21 ASN 12 9.88 +/- 1.05 0.004% * 0.9673% (0.50 0.02 0.02) = 0.000% QE PHE 16 - HD21 ASN 12 10.23 +/- 1.70 0.005% * 0.3639% (0.19 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 11.77 +/- 0.96 0.001% * 0.8694% (0.45 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 5.09, residual support = 159.9: O HB3 ASN 12 - HD21 ASN 12 2.86 +/- 0.50 100.000% *100.0000% (0.46 5.09 159.92) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1518 (0.68, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.26, support = 6.59, residual support = 52.2: QG1 VAL 82 - HD21 ASN 12 2.67 +/- 0.99 93.158% * 77.1027% (0.27 6.71 53.08) = 98.259% kept QG2 THR 10 - HD21 ASN 12 5.08 +/- 0.20 5.683% * 22.3724% (0.14 3.74 15.30) = 1.739% QD1 ILE 48 - HD21 ASN 12 7.24 +/- 0.47 0.863% * 0.0972% (0.11 0.02 0.02) = 0.001% QD1 LEU 31 - HD21 ASN 12 10.45 +/- 0.67 0.085% * 0.1490% (0.17 0.02 0.02) = 0.000% QD1 LEU 57 - HD21 ASN 12 9.48 +/- 0.97 0.101% * 0.0674% (0.08 0.02 0.02) = 0.000% QD1 ILE 79 - HD21 ASN 12 9.99 +/- 0.64 0.096% * 0.0674% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HD21 ASN 12 13.84 +/- 0.61 0.014% * 0.0765% (0.09 0.02 0.02) = 0.000% QG2 VAL 4 - HD21 ASN 12 21.11 +/- 0.35 0.001% * 0.0674% (0.08 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.09, residual support = 159.9: O HB2 ASN 12 - HD21 ASN 12 3.73 +/- 0.27 92.046% * 99.2708% (0.42 5.09 159.92) = 99.975% kept HD2 ARG+ 47 - HD21 ASN 12 7.11 +/- 1.53 7.711% * 0.2831% (0.31 0.02 0.02) = 0.024% HB2 PHE 91 - HD21 ASN 12 10.89 +/- 1.49 0.236% * 0.3020% (0.33 0.02 0.02) = 0.001% HE2 LYS+ 34 - HD21 ASN 12 18.33 +/- 1.33 0.007% * 0.1441% (0.16 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 1.42, residual support = 5.89: QG GLU- 89 - HD21 ASN 12 4.69 +/- 0.55 98.408% * 89.6443% (0.50 1.42 5.89) = 99.990% kept HB ILE 48 - HD21 ASN 12 10.83 +/- 0.56 0.757% * 0.3156% (0.13 0.02 0.02) = 0.003% HB2 GLU- 36 - HD21 ASN 12 12.60 +/- 0.99 0.402% * 0.5674% (0.23 0.02 0.02) = 0.003% HG3 GLU- 36 - HD21 ASN 12 13.29 +/- 0.91 0.285% * 0.7676% (0.31 0.02 0.02) = 0.002% HG3 GLU- 19 - HD21 ASN 12 17.19 +/- 0.67 0.052% * 1.2214% (0.49 0.02 0.02) = 0.001% HG LEU 68 - HD21 ASN 12 18.97 +/- 1.27 0.030% * 1.2628% (0.50 0.02 0.02) = 0.000% HB2 LEU 68 - HD21 ASN 12 19.95 +/- 0.95 0.021% * 1.2214% (0.49 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 20.63 +/- 0.63 0.017% * 1.2628% (0.50 0.02 0.02) = 0.000% QG GLU- 98 - HD21 ASN 12 22.11 +/- 2.17 0.012% * 1.0571% (0.42 0.02 0.02) = 0.000% QG GLU- 101 - HD21 ASN 12 25.56 +/- 3.05 0.005% * 1.1350% (0.45 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 26.69 +/- 0.97 0.004% * 1.2628% (0.50 0.02 0.02) = 0.000% HG2 PRO 23 - HD21 ASN 12 22.97 +/- 0.41 0.009% * 0.2818% (0.11 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 4.84, residual support = 159.9: HA ASN 12 - HD21 ASN 12 3.75 +/- 0.41 99.624% * 99.1059% (0.21 4.84 159.92) = 99.997% kept HA GLN 49 - HD21 ASN 12 10.26 +/- 0.94 0.376% * 0.8941% (0.45 0.02 0.02) = 0.003% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: QD PHE 91 - HD21 ASN 12 8.68 +/- 0.85 99.998% * 38.0718% (0.38 0.02 0.02) = 99.999% kept HD1 TRP 117 - HD21 ASN 12 68.14 +/-13.46 0.001% * 48.0771% (0.49 0.02 0.02) = 0.001% HH2 TRP 117 - HD21 ASN 12 70.01 +/-13.75 0.001% * 13.8511% (0.14 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 2.54, residual support = 12.7: HD22 ASN 88 - HD21 ASN 12 3.98 +/- 0.71 99.755% * 98.8648% (0.42 2.54 12.69) = 99.999% kept HN GLY 59 - HD21 ASN 12 13.17 +/- 1.15 0.130% * 0.7126% (0.38 0.02 0.02) = 0.001% QD TYR 22 - HD21 ASN 12 14.75 +/- 0.41 0.060% * 0.2593% (0.14 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 14.92 +/- 0.68 0.055% * 0.1633% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.349, support = 5.23, residual support = 24.5: HN ASP- 83 - HD21 ASN 12 3.88 +/- 1.00 85.361% * 29.1431% (0.31 4.74 19.26) = 77.475% kept HN THR 11 - HD21 ASN 12 5.73 +/- 0.46 10.341% * 69.8660% (0.50 6.95 42.76) = 22.500% kept HN ASN 88 - HD21 ASN 12 7.86 +/- 0.89 4.241% * 0.1873% (0.46 0.02 12.69) = 0.025% HN GLN 56 - HD21 ASN 12 15.67 +/- 1.06 0.051% * 0.0355% (0.09 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 12 28.69 +/- 3.10 0.002% * 0.1230% (0.31 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 27.67 +/- 0.57 0.001% * 0.1694% (0.42 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 37.24 +/- 5.97 0.001% * 0.1873% (0.46 0.02 0.02) = 0.000% HN VAL 4 - HD21 ASN 12 25.61 +/- 0.49 0.002% * 0.0506% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 12 34.53 +/- 5.19 0.001% * 0.1148% (0.29 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 53.61 +/-11.19 0.000% * 0.1230% (0.31 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 1.46, residual support = 19.3: HB3 ASP- 83 - HD21 ASN 12 5.26 +/- 0.95 95.199% * 97.9990% (0.46 1.46 19.26) = 99.973% kept HB3 ASP- 90 - HD21 ASN 12 11.54 +/- 0.85 1.913% * 0.8239% (0.29 0.02 0.02) = 0.017% QB ASP- 15 - HD21 ASN 12 9.80 +/- 0.78 2.772% * 0.3240% (0.11 0.02 0.02) = 0.010% HB3 ASP- 54 - HD21 ASN 12 20.21 +/- 1.34 0.063% * 0.5983% (0.21 0.02 0.02) = 0.000% HG3 MET 26 - HD21 ASN 12 19.57 +/- 0.56 0.053% * 0.2549% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.35 A, kept. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.165, support = 0.02, residual support = 0.02: HD22 ASN 29 - HD21 ASN 12 19.70 +/- 0.90 95.608% * 22.9898% (0.13 0.02 0.02) = 86.664% kept QD TYR 107 - HD21 ASN 12 38.18 +/- 7.03 4.392% * 77.0102% (0.42 0.02 0.02) = 13.336% kept Distance limit 5.50 A violated in 20 structures by 14.05 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.31, support = 0.02, residual support = 0.02: HN SER 45 - HD21 ASN 12 11.69 +/- 0.69 40.387% * 31.9717% (0.27 0.02 0.02) = 43.675% kept HN LEU 37 - HD21 ASN 12 13.05 +/- 0.90 20.960% * 54.4991% (0.45 0.02 0.02) = 38.637% kept HN GLU- 36 - HD21 ASN 12 11.76 +/- 0.72 38.653% * 13.5292% (0.11 0.02 0.02) = 17.688% kept Distance limit 5.10 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.327, support = 0.0194, residual support = 0.0194: QA GLY 86 - HD21 ASN 12 8.68 +/- 0.92 46.065% * 17.9610% (0.40 0.02 0.02) = 75.052% kept QA GLY 87 - HD21 ASN 12 9.73 +/- 0.84 23.567% * 4.4390% (0.10 0.02 0.02) = 9.489% kept HA GLU- 36 - HD21 ASN 12 10.30 +/- 0.85 18.575% * 4.9938% (0.11 0.02 0.02) = 8.414% kept HA VAL 38 - HD21 ASN 12 11.80 +/- 1.12 8.197% * 5.5931% (0.13 0.02 0.02) = 4.159% kept HA LYS+ 33 - HD21 ASN 12 14.19 +/- 0.63 2.635% * 4.4390% (0.10 0.02 0.02) = 1.061% HA2 GLY 76 - HD21 ASN 12 19.92 +/- 0.58 0.347% * 22.3808% (0.50 0.02 0.02) = 0.705% HD3 PRO 23 - HD21 ASN 12 20.25 +/- 0.41 0.308% * 22.2321% (0.50 0.02 0.02) = 0.621% HB3 SER 27 - HD21 ASN 12 20.27 +/- 0.57 0.306% * 17.9610% (0.40 0.02 0.02) = 0.498% Distance limit 5.50 A violated in 20 structures by 2.12 A, eliminated. Peak unassigned. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 4.88, residual support = 159.9: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.2685% (0.23 4.88 159.92) = 100.000% kept HN TRP 117 - HD22 ASN 12 66.31 +/-13.03 0.000% * 0.7315% (0.41 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.416, support = 3.25, residual support = 21.8: T HN ASP- 83 - HD22 ASN 12 3.69 +/- 1.04 87.833% * 44.7150% (0.43 2.95 19.26) = 88.976% kept HN THR 11 - HD22 ASN 12 6.25 +/- 0.52 9.107% * 53.3477% (0.27 5.74 42.76) = 11.006% kept HN ASN 88 - HD22 ASN 12 7.64 +/- 1.45 2.626% * 0.2747% (0.39 0.02 12.69) = 0.016% T HN VAL 39 - HD22 ASN 12 9.67 +/- 1.06 0.376% * 0.1149% (0.16 0.02 0.55) = 0.001% HN GLN 56 - HD22 ASN 12 15.97 +/- 1.84 0.043% * 0.1858% (0.27 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 18.21 +/- 0.75 0.013% * 0.1373% (0.20 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 28.59 +/- 3.23 0.001% * 0.3036% (0.43 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 28.04 +/- 0.99 0.001% * 0.2956% (0.42 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 36.96 +/- 6.31 0.000% * 0.2747% (0.39 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 53.32 +/-11.48 0.000% * 0.3036% (0.43 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 34.27 +/- 5.50 0.000% * 0.0473% (0.07 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 4.19, residual support = 159.9: O HB3 ASN 12 - HD22 ASN 12 3.28 +/- 0.55 100.000% *100.0000% (0.27 4.19 159.92) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1534 (0.68, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.194, support = 5.13, residual support = 52.5: QG1 VAL 82 - HD22 ASN 12 2.59 +/- 1.27 96.127% * 73.5307% (0.20 5.19 53.08) = 98.983% kept QG2 THR 10 - HD22 ASN 12 5.46 +/- 0.88 2.791% * 25.9479% (0.12 3.04 15.30) = 1.014% QD1 ILE 48 - HD22 ASN 12 7.49 +/- 0.51 0.966% * 0.1758% (0.12 0.02 0.02) = 0.002% QD1 LEU 31 - HD22 ASN 12 10.71 +/- 0.82 0.101% * 0.2600% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 14.15 +/- 1.11 0.016% * 0.0856% (0.06 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.17, support = 0.0198, residual support = 0.0198: HN ASP- 44 - HD22 ASN 12 13.75 +/- 0.79 86.764% * 13.1516% (0.15 0.02 0.02) = 79.301% kept T HN ALA 65 - HD22 ASN 12 20.24 +/- 0.78 9.383% * 18.7670% (0.21 0.02 0.02) = 12.238% kept HN ALA 24 - HD22 ASN 12 23.97 +/- 0.91 3.410% * 30.8728% (0.35 0.02 0.02) = 7.317% kept HN LYS+ 109 - HD22 ASN 12 45.37 +/- 9.27 0.442% * 37.2087% (0.42 0.02 0.02) = 1.143% Distance limit 3.34 A violated in 20 structures by 10.10 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 12 chemical-shift based assignments, quality = 0.366, support = 1.53, residual support = 5.89: QG GLU- 89 - HD22 ASN 12 4.79 +/- 0.39 93.668% * 90.1108% (0.37 1.53 5.89) = 99.967% kept HG2 GLN 49 - HD22 ASN 12 8.44 +/- 1.77 5.541% * 0.3921% (0.12 0.02 0.02) = 0.026% HG3 GLU- 36 - HD22 ASN 12 13.39 +/- 1.02 0.271% * 1.2648% (0.39 0.02 0.02) = 0.004% HB2 GLU- 36 - HD22 ASN 12 12.74 +/- 1.10 0.388% * 0.2791% (0.09 0.02 0.02) = 0.001% HG3 GLU- 19 - HD22 ASN 12 17.64 +/- 0.87 0.043% * 1.0241% (0.32 0.02 0.02) = 0.001% HG LEU 68 - HD22 ASN 12 19.30 +/- 1.50 0.025% * 1.1780% (0.37 0.02 0.02) = 0.000% HB2 LEU 68 - HD22 ASN 12 20.27 +/- 1.44 0.018% * 1.0241% (0.32 0.02 0.02) = 0.000% HB2 MET 26 - HD22 ASN 12 20.94 +/- 0.79 0.014% * 1.1780% (0.37 0.02 0.02) = 0.000% QG GLU- 98 - HD22 ASN 12 22.09 +/- 2.12 0.014% * 0.7420% (0.23 0.02 0.02) = 0.000% QG GLU- 101 - HD22 ASN 12 25.45 +/- 3.20 0.008% * 0.8554% (0.27 0.02 0.02) = 0.000% HG2 PRO 23 - HD22 ASN 12 23.30 +/- 0.54 0.008% * 0.6865% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - HD22 ASN 12 27.03 +/- 1.47 0.003% * 1.2648% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 2.55, residual support = 12.7: HD22 ASN 88 - HD22 ASN 12 3.56 +/- 0.71 99.812% * 98.7335% (0.43 2.55 12.69) = 99.999% kept HN GLY 59 - HD22 ASN 12 13.40 +/- 1.83 0.115% * 0.2442% (0.14 0.02 0.02) = 0.000% QD TYR 22 - HD22 ASN 12 15.08 +/- 0.65 0.033% * 0.5744% (0.32 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 15.24 +/- 1.43 0.040% * 0.4479% (0.25 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 0.02, residual support = 19.2: HB3 ASP- 83 - HD22 ASN 12 5.04 +/- 1.29 99.945% * 52.4425% (0.35 0.02 19.26) = 99.950% kept HG3 MET 26 - HD22 ASN 12 19.86 +/- 0.63 0.055% * 47.5575% (0.32 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 9 structures by 0.28 A, eliminated. Peak unassigned. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 0.0195, residual support = 0.0195: HA LEU 35 - HD22 ASN 12 11.10 +/- 0.56 80.821% * 21.8957% (0.41 0.02 0.02) = 82.456% kept HB THR 62 - HD22 ASN 12 15.08 +/- 1.01 14.211% * 23.0952% (0.44 0.02 0.02) = 15.293% kept HA LEU 71 - HD22 ASN 12 20.14 +/- 1.31 2.594% * 9.5158% (0.18 0.02 0.02) = 1.150% HB2 SER 27 - HD22 ASN 12 20.28 +/- 0.65 2.248% * 9.5158% (0.18 0.02 0.02) = 0.997% HA THR 111 - HD22 ASN 12 51.65 +/-11.00 0.059% * 20.0780% (0.38 0.02 0.02) = 0.055% HA LYS+ 109 - HD22 ASN 12 46.87 +/- 9.57 0.067% * 15.8995% (0.30 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 20 structures by 5.29 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: QD PHE 91 - HD22 ASN 12 8.66 +/- 0.80 99.998% * 35.1086% (0.28 0.02 0.02) = 99.998% kept HD1 TRP 117 - HD22 ASN 12 67.95 +/-13.64 0.001% * 54.1511% (0.44 0.02 0.02) = 0.002% HH2 TRP 117 - HD22 ASN 12 69.83 +/-13.89 0.001% * 10.7403% (0.09 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.19, residual support = 159.9: O HB2 ASN 12 - HD22 ASN 12 3.97 +/- 0.28 94.903% * 98.7086% (0.44 4.19 159.92) = 99.977% kept HD2 ARG+ 47 - HD22 ASN 12 7.16 +/- 1.31 4.708% * 0.4234% (0.39 0.02 0.02) = 0.021% HB2 PHE 91 - HD22 ASN 12 10.98 +/- 1.53 0.378% * 0.4359% (0.40 0.02 0.02) = 0.002% HE2 LYS+ 34 - HD22 ASN 12 18.60 +/- 0.96 0.011% * 0.2864% (0.27 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 41.93 +/- 8.01 0.000% * 0.1457% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.0787, support = 7.82, residual support = 49.1: O HA ARG+ 47 - HN ILE 48 2.28 +/- 0.05 97.300% * 86.1928% (0.08 7.82 49.10) = 99.969% kept HA PRO 17 - HN ILE 9 5.28 +/- 0.33 0.701% * 2.3278% (0.83 0.02 0.02) = 0.019% HA MET 18 - HN ILE 9 4.44 +/- 0.14 1.885% * 0.4881% (0.17 0.02 34.16) = 0.011% HA LEU 61 - HN ILE 48 7.27 +/- 0.27 0.096% * 0.1980% (0.07 0.02 25.80) = 0.000% HA ASP- 15 - HN ILE 9 11.44 +/- 0.44 0.006% * 1.9143% (0.68 0.02 0.02) = 0.000% HA ARG+ 47 - HN ILE 9 14.36 +/- 0.27 0.002% * 2.7807% (0.99 0.02 0.02) = 0.000% HA LEU 61 - HN ILE 9 16.69 +/- 0.23 0.001% * 2.4993% (0.89 0.02 0.02) = 0.000% HA SER 67 - HN ILE 9 17.63 +/- 0.41 0.000% * 2.4993% (0.89 0.02 0.02) = 0.000% HA THR 42 - HN ILE 9 16.60 +/- 0.36 0.001% * 0.4881% (0.17 0.02 0.02) = 0.000% HA SER 67 - HN ILE 48 14.41 +/- 0.31 0.002% * 0.1980% (0.07 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 15.23 +/- 0.66 0.001% * 0.1845% (0.07 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 12.15 +/- 0.27 0.004% * 0.0387% (0.01 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.61 +/- 0.66 0.001% * 0.1517% (0.05 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 16.75 +/- 0.25 0.001% * 0.0387% (0.01 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 7.0, residual support = 60.6: QD TYR 22 - HN LEU 7 3.61 +/- 0.25 98.953% * 99.1312% (0.59 7.00 60.64) = 99.998% kept QD TYR 77 - HN LEU 7 7.85 +/- 0.13 1.025% * 0.2095% (0.43 0.02 30.80) = 0.002% HN GLY 59 - HN LEU 7 15.26 +/- 0.18 0.019% * 0.1921% (0.40 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 7 19.98 +/- 0.97 0.004% * 0.4672% (0.97 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 8.08, residual support = 60.6: HN TYR 22 - HN LEU 7 3.85 +/- 0.20 99.792% * 99.5754% (0.55 8.08 60.64) = 100.000% kept HN LEU 68 - HN LEU 7 11.15 +/- 0.25 0.177% * 0.1210% (0.27 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 7 16.16 +/- 0.16 0.019% * 0.1951% (0.43 0.02 0.02) = 0.000% HN GLU- 60 - HN LEU 7 17.52 +/- 0.28 0.012% * 0.1085% (0.24 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 6.58, residual support = 43.5: HN ASP- 6 - HN LEU 7 4.35 +/- 0.06 66.391% * 59.7071% (0.93 7.11 48.40) = 74.874% kept HN GLY 76 - HN LEU 7 4.90 +/- 0.23 33.154% * 40.1204% (0.89 5.00 28.96) = 25.124% kept HN HIS 80 - HN LEU 7 10.00 +/- 0.20 0.455% * 0.1725% (0.96 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 6.06, residual support = 48.6: T HN TYR 5 - HN ASP- 6 4.40 +/- 0.12 99.865% * 99.4848% (0.44 6.06 48.62) = 99.999% kept HN MET 18 - HN ASP- 6 13.27 +/- 0.27 0.135% * 0.5152% (0.68 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.403, support = 6.02, residual support = 63.7: T HN VAL 4 - HN TYR 5 4.56 +/- 0.05 90.255% * 51.1814% (0.38 6.30 69.49) = 91.134% kept HN GLU- 3 - HN TYR 5 6.67 +/- 0.30 9.620% * 46.7142% (0.69 3.14 3.94) = 8.866% kept T HN THR 11 - HN TYR 5 18.20 +/- 0.32 0.022% * 0.4290% (0.99 0.02 0.02) = 0.000% HN LEU 50 - HN TYR 5 14.68 +/- 0.34 0.081% * 0.0857% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HN TYR 5 34.22 +/- 7.46 0.005% * 0.3466% (0.80 0.02 0.02) = 0.000% HN ASP- 83 - HN TYR 5 22.02 +/- 0.33 0.007% * 0.1941% (0.45 0.02 0.02) = 0.000% HN ASP- 104 - HN TYR 5 31.92 +/- 6.63 0.003% * 0.3143% (0.73 0.02 0.02) = 0.000% HN GLU- 101 - HN TYR 5 27.01 +/- 4.63 0.004% * 0.1941% (0.45 0.02 0.02) = 0.000% HN ASN 88 - HN TYR 5 26.88 +/- 0.83 0.002% * 0.3466% (0.80 0.02 0.02) = 0.000% HN ASP- 112 - HN TYR 5 50.07 +/-11.38 0.000% * 0.1941% (0.45 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 0.02, residual support = 0.02: HN GLY 25 - HN TYR 5 5.75 +/- 0.14 99.879% * 7.1265% (0.31 0.02 0.02) = 99.852% kept HN TYR 100 - HN TYR 5 25.79 +/- 3.81 0.027% * 15.8604% (0.69 0.02 0.02) = 0.060% HN TYR 107 - HN TYR 5 38.34 +/- 8.67 0.014% * 18.4887% (0.80 0.02 0.02) = 0.035% HN MET 96 - HN TYR 5 20.78 +/- 0.89 0.047% * 4.0437% (0.18 0.02 0.02) = 0.027% HN LYS+ 99 - HN TYR 5 24.14 +/- 2.98 0.027% * 5.1405% (0.22 0.02 0.02) = 0.020% HN GLY 108 - HN TYR 5 40.48 +/- 9.13 0.005% * 5.1405% (0.22 0.02 0.02) = 0.004% HN SER 113 - HN TYR 5 51.45 +/-11.50 0.001% * 21.3144% (0.92 0.02 0.02) = 0.002% HN ALA 116 - HN TYR 5 60.47 +/-12.57 0.000% * 22.8852% (0.99 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 10 structures by 0.25 A, eliminated. Peak unassigned. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 7.29, residual support = 57.2: T HN ALA 24 - HN TYR 5 3.76 +/- 0.22 99.969% * 99.2227% (0.69 7.29 57.15) = 100.000% kept HN ALA 65 - HN TYR 5 14.84 +/- 0.36 0.027% * 0.3751% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - HN TYR 5 21.12 +/- 0.47 0.003% * 0.2245% (0.57 0.02 0.02) = 0.000% HN LYS+ 109 - HN TYR 5 42.18 +/- 9.55 0.000% * 0.1778% (0.45 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 4.83, residual support = 34.8: T HN ALA 24 - HN VAL 4 4.32 +/- 0.17 99.975% * 99.1318% (0.77 4.83 34.81) = 100.000% kept HN ALA 65 - HN VAL 4 17.83 +/- 0.35 0.021% * 0.2678% (0.50 0.02 0.02) = 0.000% T HN LYS+ 109 - HN VAL 4 42.88 +/-10.79 0.001% * 0.4689% (0.88 0.02 0.02) = 0.000% HN ASP- 44 - HN VAL 4 24.61 +/- 0.38 0.003% * 0.1315% (0.25 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.612, support = 3.61, residual support = 21.9: T HN THR 2 - HN GLU- 3 4.36 +/- 0.05 90.841% * 97.6069% (0.61 3.61 21.87) = 99.987% kept HN GLY 25 - HN GLU- 3 6.55 +/- 0.52 8.958% * 0.1192% (0.13 0.02 3.07) = 0.012% HN LEU 71 - HN GLU- 3 13.19 +/- 0.34 0.120% * 0.5559% (0.63 0.02 0.02) = 0.001% HN GLU- 8 - HN GLU- 3 16.21 +/- 0.28 0.035% * 0.2931% (0.33 0.02 0.02) = 0.000% HN ASP- 30 - HN GLU- 3 16.08 +/- 0.52 0.037% * 0.0929% (0.11 0.02 0.02) = 0.000% T HN THR 106 - HN GLU- 3 36.38 +/- 9.94 0.004% * 0.6022% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 3 22.25 +/- 0.59 0.005% * 0.2476% (0.28 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLU- 3 67.56 +/-14.72 0.000% * 0.4822% (0.55 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.17, support = 2.66, residual support = 2.66: HA PRO 23 - HN GLU- 3 5.23 +/- 0.45 99.718% * 89.9755% (0.17 2.66 2.66) = 99.995% kept HA LYS+ 20 - HN GLU- 3 14.43 +/- 0.35 0.239% * 1.3219% (0.33 0.02 0.02) = 0.004% HB THR 10 - HN GLU- 3 21.95 +/- 0.28 0.020% * 2.6917% (0.68 0.02 0.02) = 0.001% HA TYR 100 - HN GLU- 3 28.12 +/- 5.49 0.012% * 2.5690% (0.65 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 3 28.11 +/- 0.62 0.004% * 1.4288% (0.36 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 3 30.39 +/- 1.55 0.003% * 1.5375% (0.39 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 3 29.21 +/- 0.59 0.003% * 0.4756% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Not enough quality. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 2.37, residual support = 10.8: HD22 ASN 88 - HN ASP- 83 2.82 +/- 0.57 99.984% * 98.8385% (0.79 2.37 10.83) = 100.000% kept HN GLY 59 - HN ASP- 83 15.33 +/- 0.66 0.006% * 0.6380% (0.61 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 83 15.16 +/- 0.28 0.007% * 0.3168% (0.30 0.02 0.02) = 0.000% QD TYR 77 - HN ASP- 83 16.97 +/- 0.28 0.003% * 0.2068% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 6.98, residual support = 27.3: HN ALA 81 - HN THR 11 4.69 +/- 0.27 99.993% * 99.7008% (0.94 6.98 27.28) = 100.000% kept HN SER 67 - HN THR 11 23.26 +/- 0.31 0.007% * 0.2992% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.58, residual support = 8.63: HN MET 18 - HN THR 11 5.53 +/- 0.31 99.919% * 99.5096% (0.76 2.58 8.63) = 100.000% kept T HN TYR 5 - HN THR 11 18.20 +/- 0.32 0.081% * 0.4904% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.14 A, kept. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 7.14, residual support = 159.9: T HD21 ASN 12 - HN ASN 12 1.98 +/- 0.49 100.000% * 99.6922% (0.65 7.14 159.92) = 100.000% kept HN TRP 117 - HN ASN 12 66.51 +/-13.24 0.000% * 0.3078% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.569, support = 4.9, residual support = 21.0: HN ASP- 83 - HD21 ASN 12 3.88 +/- 1.00 84.987% * 59.1603% (0.59 4.74 19.26) = 92.571% kept HN THR 11 - HD21 ASN 12 5.73 +/- 0.46 10.255% * 39.2585% (0.27 6.95 42.76) = 7.412% kept HN ASN 88 - HD21 ASN 12 7.86 +/- 0.89 4.203% * 0.1926% (0.46 0.02 12.69) = 0.015% HN VAL 39 - HD21 ASN 12 9.45 +/- 1.02 0.484% * 0.1326% (0.31 0.02 0.55) = 0.001% HN GLN 56 - HD21 ASN 12 15.67 +/- 1.06 0.050% * 0.1926% (0.46 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 12 17.96 +/- 0.54 0.017% * 0.1528% (0.36 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 12 28.69 +/- 3.10 0.002% * 0.2498% (0.59 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 27.67 +/- 0.57 0.001% * 0.2186% (0.52 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 37.24 +/- 5.97 0.001% * 0.1926% (0.46 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 53.61 +/-11.19 0.000% * 0.2498% (0.59 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.417, support = 3.09, residual support = 20.5: T HN ASP- 83 - HD22 ASN 12 3.69 +/- 1.04 87.832% * 63.7314% (0.43 2.95 19.26) = 94.874% kept HN THR 11 - HD22 ASN 12 6.25 +/- 0.52 9.107% * 33.1184% (0.12 5.74 42.76) = 5.112% kept HN ASN 88 - HD22 ASN 12 7.64 +/- 1.45 2.626% * 0.2521% (0.25 0.02 12.69) = 0.011% T HN VAL 39 - HD22 ASN 12 9.67 +/- 1.06 0.376% * 0.4148% (0.42 0.02 0.55) = 0.003% HN GLN 56 - HD22 ASN 12 15.97 +/- 1.84 0.043% * 0.4999% (0.50 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 18.21 +/- 0.75 0.013% * 0.4493% (0.45 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 28.59 +/- 3.23 0.001% * 0.4327% (0.43 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 28.04 +/- 0.99 0.001% * 0.3142% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 36.96 +/- 6.31 0.000% * 0.2521% (0.25 0.02 0.02) = 0.000% HN MET 102 - HD22 ASN 12 30.15 +/- 3.96 0.001% * 0.1025% (0.10 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 53.32 +/-11.48 0.000% * 0.4327% (0.43 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.293, support = 5.74, residual support = 159.9: HN ASN 12 - HD22 ASN 12 2.69 +/- 0.84 99.660% * 98.7535% (0.29 5.74 159.92) = 99.999% kept HN GLU- 89 - HD22 ASN 12 7.87 +/- 0.73 0.322% * 0.2957% (0.25 0.02 5.89) = 0.001% HN GLU- 60 - HD22 ASN 12 13.79 +/- 1.64 0.017% * 0.4865% (0.42 0.02 0.02) = 0.000% HN LEU 68 - HD22 ASN 12 21.23 +/- 0.97 0.001% * 0.4643% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.185, support = 7.14, residual support = 159.9: T HN ASN 12 - HD21 ASN 12 1.98 +/- 0.49 99.832% * 97.9972% (0.18 7.14 159.92) = 99.999% kept HN GLU- 89 - HD21 ASN 12 7.91 +/- 0.96 0.153% * 0.6794% (0.46 0.02 5.89) = 0.001% HN ASP- 15 - HD21 ASN 12 9.79 +/- 0.89 0.011% * 0.1759% (0.12 0.02 0.02) = 0.000% HN GLU- 60 - HD21 ASN 12 13.62 +/- 1.21 0.004% * 0.4677% (0.31 0.02 0.02) = 0.000% HN LEU 68 - HD21 ASN 12 20.92 +/- 0.54 0.000% * 0.4327% (0.29 0.02 0.02) = 0.000% HN LYS+ 69 - HD21 ASN 12 22.54 +/- 0.60 0.000% * 0.2472% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 2.54, residual support = 12.7: HD22 ASN 88 - HD21 ASN 12 3.98 +/- 0.71 99.755% * 98.9133% (0.54 2.54 12.69) = 99.999% kept HN GLY 59 - HD21 ASN 12 13.17 +/- 1.15 0.130% * 0.5969% (0.41 0.02 0.02) = 0.001% QD TYR 22 - HD21 ASN 12 14.75 +/- 0.41 0.060% * 0.2964% (0.20 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 14.92 +/- 0.68 0.055% * 0.1934% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 2.55, residual support = 12.7: HD22 ASN 88 - HD22 ASN 12 3.56 +/- 0.71 99.812% * 98.9167% (0.46 2.55 12.69) = 99.999% kept HN GLY 59 - HD22 ASN 12 13.40 +/- 1.83 0.115% * 0.5950% (0.36 0.02 0.02) = 0.001% QD TYR 22 - HD22 ASN 12 15.08 +/- 0.65 0.033% * 0.2955% (0.18 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 15.24 +/- 1.43 0.040% * 0.1928% (0.12 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 4.84, residual support = 159.9: HA ASN 12 - HD21 ASN 12 3.75 +/- 0.41 99.624% * 97.9530% (0.12 4.84 159.92) = 99.992% kept HA GLN 49 - HD21 ASN 12 10.26 +/- 0.94 0.376% * 2.0470% (0.60 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 3.4, residual support = 40.5: HA THR 11 - HN THR 10 4.66 +/- 0.13 99.239% * 99.0416% (0.48 3.40 40.45) = 99.993% kept HA MET 46 - HN THR 10 10.53 +/- 0.18 0.761% * 0.9584% (0.78 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 4.79, residual support = 46.2: T HN GLU- 19 - HN MET 18 4.46 +/- 0.06 99.994% * 99.0492% (0.37 4.79 46.23) = 100.000% kept HN GLU- 94 - HN MET 18 22.59 +/- 1.04 0.006% * 0.9508% (0.86 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.03, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.283, support = 0.0196, residual support = 0.0196: HN LEU 35 - HN PHE 16 15.11 +/- 0.61 65.607% * 6.9939% (0.10 0.02 0.02) = 40.178% kept HN ASP- 44 - HN PHE 16 19.88 +/- 0.85 12.803% * 35.0280% (0.49 0.02 0.02) = 39.269% kept HN LYS+ 92 - HN PHE 16 23.02 +/- 0.94 5.398% * 27.0084% (0.38 0.02 0.02) = 12.766% kept HN PHE 91 - HN PHE 16 20.03 +/- 0.57 12.258% * 5.4529% (0.08 0.02 0.02) = 5.853% kept HN ALA 24 - HN PHE 16 24.87 +/- 0.58 3.337% * 4.7829% (0.07 0.02 0.02) = 1.397% HN LYS+ 109 - HN PHE 16 48.59 +/-10.41 0.355% * 9.8261% (0.14 0.02 0.02) = 0.305% HN VAL 114 - HN PHE 16 60.03 +/-14.15 0.242% * 10.9078% (0.15 0.02 0.02) = 0.231% Distance limit 5.33 A violated in 20 structures by 8.85 A, eliminated. Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.04, residual support = 130.8: QE PHE 16 - HN PHE 16 4.03 +/- 0.15 99.646% * 98.7179% (0.22 4.04 130.77) = 99.998% kept HD22 ASN 12 - HN PHE 16 10.43 +/- 0.50 0.353% * 0.4484% (0.20 0.02 0.02) = 0.002% HN LYS+ 66 - HN PHE 16 26.76 +/- 0.64 0.001% * 0.8336% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 5.25, residual support = 21.6: HA THR 11 - HN THR 14 4.61 +/- 0.20 99.396% * 99.4201% (0.51 5.25 21.63) = 99.996% kept HA MET 46 - HN THR 14 10.92 +/- 0.34 0.604% * 0.5799% (0.78 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.523, support = 6.09, residual support = 85.0: HD22 ASN 29 - HN ASN 29 3.51 +/- 0.53 99.941% * 99.4815% (0.52 6.09 85.03) = 100.000% kept QD TYR 100 - HN ASN 29 14.99 +/- 2.47 0.059% * 0.5185% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 9.12, residual support = 74.2: T HN LYS+ 20 - HN GLU- 19 4.51 +/- 0.03 99.927% * 99.8106% (0.97 9.12 74.22) = 100.000% kept HN LYS+ 32 - HN GLU- 19 15.02 +/- 0.31 0.073% * 0.1894% (0.84 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.02 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.79, residual support = 46.2: T HN MET 18 - HN GLU- 19 4.46 +/- 0.06 99.864% * 99.0772% (0.61 4.79 46.23) = 99.999% kept HN TYR 5 - HN GLU- 19 13.66 +/- 0.30 0.123% * 0.5911% (0.87 0.02 0.02) = 0.001% HN THR 62 - HN GLU- 19 19.85 +/- 0.56 0.013% * 0.3317% (0.49 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 9.12, residual support = 74.2: T HN GLU- 19 - HN LYS+ 20 4.51 +/- 0.03 99.890% * 99.7338% (0.92 9.12 74.22) = 100.000% kept HN LEU 57 - HN LYS+ 20 18.02 +/- 0.30 0.025% * 0.0950% (0.40 0.02 0.02) = 0.000% HN LEU 61 - HN LYS+ 20 16.10 +/- 0.36 0.048% * 0.0405% (0.17 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 20 18.61 +/- 2.47 0.030% * 0.0357% (0.15 0.02 0.02) = 0.000% HN GLU- 94 - HN LYS+ 20 22.32 +/- 0.69 0.007% * 0.0950% (0.40 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.18 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.842, support = 0.02, residual support = 0.02: HN ASN 12 - HN LYS+ 20 14.52 +/- 0.20 43.935% * 37.6737% (0.92 0.02 0.02) = 48.238% kept HN LEU 68 - HN LYS+ 20 14.31 +/- 0.26 47.972% * 31.8901% (0.78 0.02 0.02) = 44.584% kept HN GLU- 60 - HN LYS+ 20 19.26 +/- 0.40 8.092% * 30.4361% (0.74 0.02 0.02) = 7.178% kept Distance limit 5.34 A violated in 20 structures by 7.31 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 4.89, residual support = 47.8: QE TYR 22 - HN LYS+ 20 4.76 +/- 0.26 100.000% *100.0000% (0.94 4.89 47.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 5.19, residual support = 123.3: HA LYS+ 21 - HN LYS+ 20 4.49 +/- 0.04 98.828% * 99.7803% (0.96 5.19 123.28) = 99.997% kept HA TYR 5 - HN LYS+ 20 9.42 +/- 0.24 1.172% * 0.2197% (0.55 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 7.15, residual support = 81.5: QD TYR 22 - HN LYS+ 21 4.67 +/- 0.15 99.643% * 99.3272% (0.58 7.15 81.51) = 99.999% kept QD TYR 77 - HN LYS+ 21 12.18 +/- 0.18 0.324% * 0.2206% (0.46 0.02 0.02) = 0.001% HD22 ASN 88 - HN LYS+ 21 20.87 +/- 0.65 0.013% * 0.3510% (0.73 0.02 0.02) = 0.000% HN GLY 59 - HN LYS+ 21 19.37 +/- 0.21 0.020% * 0.1011% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.84, residual support = 81.5: QE TYR 22 - HN LYS+ 21 4.70 +/- 0.14 100.000% *100.0000% (0.73 9.84 81.51) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.18, residual support = 177.4: QE TYR 22 - HN TYR 22 5.19 +/- 0.16 100.000% *100.0000% (0.55 7.18 177.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.06, residual support = 57.2: QD TYR 5 - HN ALA 24 4.47 +/- 0.22 99.958% * 99.8067% (0.44 6.06 57.15) = 100.000% kept QD PHE 51 - HN ALA 24 16.37 +/- 0.33 0.042% * 0.1933% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 9.13, residual support = 81.5: T HN LYS+ 21 - HN TYR 22 4.47 +/- 0.07 100.000% *100.0000% (0.47 9.13 81.51) = 100.000% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 4.83, residual support = 34.8: T HN VAL 4 - HN ALA 24 4.32 +/- 0.17 99.950% * 98.5641% (0.44 4.83 34.81) = 100.000% kept T HN LEU 50 - HN ALA 24 16.35 +/- 0.28 0.035% * 0.5050% (0.54 0.02 0.02) = 0.000% HN GLU- 98 - HN ALA 24 21.87 +/- 2.58 0.009% * 0.3877% (0.42 0.02 0.02) = 0.000% HN ASP- 104 - HN ALA 24 30.43 +/- 7.30 0.005% * 0.2195% (0.24 0.02 0.02) = 0.000% T HN ARG+ 110 - HN ALA 24 43.47 +/-10.30 0.000% * 0.3238% (0.35 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.761, support = 6.02, residual support = 36.6: HN ALA 65 - HD22 ASN 29 4.71 +/- 0.65 99.841% * 99.2106% (0.76 6.02 36.64) = 99.999% kept HN ALA 24 - HD22 ASN 29 14.79 +/- 1.46 0.133% * 0.3800% (0.88 0.02 0.02) = 0.001% T HD21 ASN 12 - HD22 ASN 29 19.70 +/- 0.90 0.025% * 0.0586% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HD22 ASN 29 35.60 +/- 5.69 0.001% * 0.3508% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 6.02, residual support = 36.6: HN ALA 65 - HD21 ASN 29 4.47 +/- 0.42 99.882% * 99.2106% (0.77 6.02 36.64) = 100.000% kept HN ALA 24 - HD21 ASN 29 14.56 +/- 0.74 0.102% * 0.3800% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HD21 ASN 29 19.60 +/- 0.76 0.016% * 0.0586% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HD21 ASN 29 35.76 +/- 5.42 0.001% * 0.3508% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 4.89, residual support = 74.7: HN GLY 64 - HD21 ASN 29 5.43 +/- 0.65 46.516% * 55.2166% (0.87 5.79 101.34) = 72.141% kept HN LEU 31 - HD21 ASN 29 6.51 +/- 0.38 18.978% * 31.6337% (0.85 3.37 9.10) = 16.863% kept HN MET 96 - HD21 ASN 29 6.01 +/- 1.20 31.845% * 12.2792% (0.84 1.33 0.77) = 10.983% kept HN LYS+ 99 - HD21 ASN 29 10.17 +/- 2.30 2.616% * 0.1747% (0.79 0.02 0.02) = 0.013% HN GLY 86 - HD21 ASN 29 19.32 +/- 0.97 0.023% * 0.1909% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD21 ASN 29 20.26 +/- 1.18 0.017% * 0.1930% (0.87 0.02 0.02) = 0.000% HN GLY 108 - HD21 ASN 29 33.70 +/- 4.91 0.002% * 0.1747% (0.79 0.02 0.02) = 0.000% HN TYR 107 - HD21 ASN 29 31.18 +/- 4.34 0.002% * 0.0601% (0.27 0.02 0.02) = 0.000% HN SER 113 - HD21 ASN 29 46.19 +/- 7.80 0.000% * 0.0385% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 52.74 +/- 8.76 0.000% * 0.0385% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 7.22, residual support = 17.9: T HN LYS+ 32 - HN ASP- 30 4.13 +/- 0.12 99.955% * 99.7269% (0.99 7.22 17.85) = 100.000% kept HN LYS+ 20 - HN ASP- 30 14.98 +/- 0.30 0.045% * 0.2731% (0.98 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 6.71, residual support = 9.1: HN ASN 29 - HN LEU 31 4.10 +/- 0.19 100.000% * 99.9599% (0.95 6.71 9.10) = 100.000% kept HN ASN 29 - HN ARG+ 115 53.75 +/- 9.08 0.000% * 0.0401% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 6.75, residual support = 33.7: T HN ASP- 30 - HN LYS+ 32 4.13 +/- 0.12 67.587% * 35.3129% (0.42 7.22 17.85) = 54.207% kept HN LEU 35 - HN LYS+ 32 4.70 +/- 0.09 31.512% * 63.9792% (0.88 6.20 52.36) = 45.791% kept HN ASP- 44 - HN LYS+ 32 8.69 +/- 0.41 0.811% * 0.0897% (0.38 0.02 0.02) = 0.002% HN PHE 91 - HN LYS+ 32 14.27 +/- 0.74 0.042% * 0.1956% (0.84 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 32 14.45 +/- 1.17 0.044% * 0.1667% (0.71 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 32 20.91 +/- 0.29 0.004% * 0.0382% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 32 51.56 +/- 8.85 0.000% * 0.2177% (0.93 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 5.64, residual support = 17.7: T HN LEU 31 - HN LYS+ 33 3.92 +/- 0.16 99.013% * 96.9946% (0.69 5.64 17.69) = 99.996% kept HN GLY 64 - HN LYS+ 33 9.10 +/- 0.23 0.656% * 0.3601% (0.72 0.02 0.02) = 0.002% HN MET 96 - HN LYS+ 33 11.42 +/- 1.28 0.206% * 0.4457% (0.89 0.02 0.02) = 0.001% HN LYS+ 99 - HN LYS+ 33 14.27 +/- 2.16 0.076% * 0.4497% (0.90 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 33 15.16 +/- 0.47 0.031% * 0.3601% (0.72 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 33 16.85 +/- 0.45 0.016% * 0.3756% (0.75 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 33 34.36 +/- 6.50 0.001% * 0.4497% (0.90 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 33 31.94 +/- 5.93 0.001% * 0.2546% (0.51 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 33 46.52 +/- 8.65 0.000% * 0.1849% (0.37 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 33 56.21 +/- 9.48 0.000% * 0.1250% (0.25 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 6.14, residual support = 19.6: HN LYS+ 32 - HN LYS+ 34 3.98 +/- 0.05 99.788% * 99.6253% (0.74 6.14 19.62) = 99.999% kept HN LYS+ 20 - HN LYS+ 34 11.13 +/- 0.30 0.212% * 0.3747% (0.85 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.628, support = 0.0195, residual support = 0.0195: HN ASP- 44 - HN THR 41 7.86 +/- 0.64 50.737% * 18.0054% (0.66 0.02 0.02) = 52.529% kept HN LEU 35 - HN THR 41 7.99 +/- 0.23 45.695% * 17.0324% (0.63 0.02 0.02) = 44.752% kept HN PHE 91 - HN THR 41 13.70 +/- 0.80 1.879% * 15.0394% (0.55 0.02 0.02) = 1.625% HN LYS+ 92 - HN THR 41 16.80 +/- 0.75 0.549% * 24.3047% (0.89 0.02 0.02) = 0.767% HN ASP- 30 - HN THR 41 14.78 +/- 0.29 1.135% * 4.9070% (0.18 0.02 0.02) = 0.320% HN VAL 114 - HN THR 41 51.90 +/-11.44 0.005% * 20.7111% (0.76 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 8.05, residual support = 45.6: HN VAL 84 - HN MET 46 4.53 +/- 0.25 72.289% * 53.9468% (0.65 8.69 54.74) = 83.116% kept HN THR 85 - HN MET 46 5.79 +/- 0.26 17.232% * 45.9321% (0.97 4.96 0.82) = 16.869% kept HN VAL 82 - HN MET 46 6.33 +/- 0.19 10.075% * 0.0655% (0.34 0.02 10.67) = 0.014% HN LEU 61 - HN MET 46 10.81 +/- 0.28 0.402% * 0.0260% (0.14 0.02 0.02) = 0.000% HN MET 1 - HN MET 46 27.14 +/- 2.46 0.002% * 0.0296% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 5.36, residual support = 46.5: HN VAL 84 - HN SER 45 5.23 +/- 0.24 57.267% * 50.5658% (0.59 6.22 57.81) = 60.210% kept HN THR 85 - HN SER 45 5.60 +/- 0.32 38.829% * 49.2757% (0.88 4.07 29.41) = 39.783% kept HN VAL 82 - HN SER 45 8.30 +/- 0.27 3.685% * 0.0857% (0.31 0.02 0.02) = 0.007% HN LEU 61 - HN SER 45 13.33 +/- 0.42 0.215% * 0.0340% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN SER 45 28.02 +/- 2.52 0.003% * 0.0388% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.377, support = 0.0198, residual support = 0.0198: HN THR 85 - HN ASP- 44 8.16 +/- 0.38 38.503% * 31.8983% (0.47 0.02 0.02) = 53.529% kept HN VAL 84 - HN ASP- 44 7.82 +/- 0.28 49.016% * 15.6652% (0.23 0.02 0.02) = 33.465% kept HN VAL 82 - HN ASP- 44 10.06 +/- 0.27 11.063% * 25.3161% (0.38 0.02 0.02) = 12.207% kept HN LEU 61 - HN ASP- 44 14.25 +/- 0.40 1.376% * 12.8827% (0.19 0.02 0.02) = 0.772% HN MET 1 - HN ASP- 44 26.38 +/- 2.57 0.042% * 14.2376% (0.21 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 7.03, residual support = 49.3: T HN GLN 49 - HN ILE 48 4.35 +/- 0.13 99.009% * 99.8502% (0.38 7.03 49.26) = 99.998% kept HN ASN 29 - HN ILE 48 9.47 +/- 0.36 0.991% * 0.1498% (0.20 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 7.03, residual support = 49.3: T HN ILE 48 - HN GLN 49 4.35 +/- 0.13 99.318% * 99.9285% (0.93 7.03 49.26) = 100.000% kept HN ILE 9 - HN GLN 49 10.00 +/- 0.15 0.682% * 0.0715% (0.23 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 4.54, residual support = 3.37: HN VAL 82 - HN GLN 49 5.56 +/- 0.33 44.060% * 75.1741% (0.94 5.54 4.47) = 71.328% kept HN LEU 61 - HN GLN 49 5.35 +/- 0.14 54.630% * 24.3682% (0.82 2.07 0.64) = 28.668% kept HN LEU 57 - HN GLN 49 10.43 +/- 0.33 1.005% * 0.1538% (0.53 0.02 55.42) = 0.003% HN THR 85 - HN GLN 49 12.75 +/- 0.23 0.296% * 0.0605% (0.21 0.02 0.02) = 0.000% HN MET 1 - HN GLN 49 24.27 +/- 2.12 0.008% * 0.2436% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 0.0198, residual support = 0.0198: HN THR 11 - HN GLN 49 9.24 +/- 0.20 47.074% * 15.2887% (0.93 0.02 0.02) = 62.164% kept HN ASP- 83 - HN GLN 49 9.80 +/- 0.37 33.454% * 9.3559% (0.57 0.02 0.02) = 27.035% kept HN ASN 88 - HN GLN 49 13.53 +/- 1.13 5.794% * 14.2393% (0.87 0.02 0.02) = 7.126% kept HN GLN 56 - HN GLN 49 11.54 +/- 0.18 12.520% * 2.7014% (0.16 0.02 0.02) = 2.921% kept HN GLU- 3 - HN GLN 49 20.91 +/- 0.41 0.354% * 12.8842% (0.79 0.02 0.02) = 0.394% HN VAL 4 - HN GLN 49 18.98 +/- 0.28 0.631% * 3.8463% (0.23 0.02 0.02) = 0.210% HN GLU- 101 - HN GLN 49 25.99 +/- 2.33 0.107% * 9.3559% (0.57 0.02 0.02) = 0.086% HN ASP- 105 - HN GLN 49 35.38 +/- 4.81 0.027% * 14.2393% (0.87 0.02 0.02) = 0.034% HN ASP- 104 - HN GLN 49 32.49 +/- 4.00 0.037% * 8.7331% (0.53 0.02 0.02) = 0.028% HN ASP- 112 - HN GLN 49 52.68 +/- 9.62 0.004% * 9.3559% (0.57 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 2.66 A, eliminated. Peak unassigned. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 6.24, residual support = 22.4: T HN LEU 61 - HN ILE 48 4.85 +/- 0.23 52.380% * 54.8778% (0.40 5.18 25.80) = 57.708% kept HN VAL 82 - HN ILE 48 4.93 +/- 0.29 47.462% * 44.3845% (0.22 7.67 17.87) = 42.291% kept HN LEU 57 - HN ILE 48 13.31 +/- 0.41 0.129% * 0.2915% (0.55 0.02 0.02) = 0.001% HN GLU- 19 - HN ILE 48 17.25 +/- 0.31 0.026% * 0.2468% (0.47 0.02 0.02) = 0.000% HN MET 1 - HN ILE 48 25.54 +/- 2.09 0.003% * 0.1994% (0.38 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 9.26, residual support = 110.0: T HN HIS 80 - HN GLN 49 2.37 +/- 0.16 99.994% * 99.6027% (0.94 9.26 109.98) = 100.000% kept HN GLY 76 - HN GLN 49 13.01 +/- 0.17 0.004% * 0.1933% (0.84 0.02 0.02) = 0.000% HN ASP- 6 - HN GLN 49 14.38 +/- 0.26 0.002% * 0.2039% (0.89 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 1.75, residual support = 5.56: QD PHE 51 - HN ASP- 55 5.05 +/- 0.23 99.727% * 98.5014% (0.63 1.75 5.56) = 99.996% kept QD TYR 5 - HN ASP- 55 13.62 +/- 0.35 0.273% * 1.4986% (0.84 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) kept Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) kept Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 2.45, residual support = 5.88: HN ASP- 54 - HN GLN 56 3.80 +/- 0.08 99.974% * 97.5206% (0.91 2.45 5.88) = 100.000% kept HN LEU 71 - HN GLN 56 16.96 +/- 0.25 0.013% * 0.5481% (0.63 0.02 0.02) = 0.000% HN ASP- 30 - HN GLN 56 21.89 +/- 0.26 0.003% * 0.6390% (0.73 0.02 0.02) = 0.000% HN PHE 91 - HN GLN 56 20.32 +/- 1.39 0.005% * 0.2722% (0.31 0.02 0.02) = 0.000% HN LEU 35 - HN GLN 56 20.00 +/- 0.37 0.005% * 0.2219% (0.25 0.02 0.02) = 0.000% T HN THR 2 - HN GLN 56 26.51 +/- 0.43 0.001% * 0.1777% (0.20 0.02 0.02) = 0.000% T HN THR 106 - HN GLN 56 47.13 +/- 6.10 0.000% * 0.3578% (0.41 0.02 0.02) = 0.000% HN VAL 114 - HN GLN 56 65.45 +/-11.40 0.000% * 0.1397% (0.16 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLN 56 78.27 +/-13.91 0.000% * 0.1231% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 0.02, residual support = 0.02: HN TYR 22 - HN GLN 56 17.52 +/- 0.38 78.856% * 53.3284% (0.59 0.02 0.02) = 80.994% kept HN GLU- 94 - HN GLN 56 21.90 +/- 0.67 21.144% * 46.6716% (0.52 0.02 0.02) = 19.006% kept Distance limit 4.71 A violated in 20 structures by 12.13 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 0.0199, residual support = 0.0199: HN LEU 61 - HN GLN 56 13.22 +/- 0.20 69.190% * 12.8827% (0.28 0.02 0.02) = 54.457% kept HN VAL 82 - HN GLN 56 15.89 +/- 0.37 23.077% * 25.3161% (0.56 0.02 0.02) = 35.692% kept HN THR 85 - HN GLN 56 22.95 +/- 0.37 2.540% * 31.8983% (0.70 0.02 0.02) = 4.951% kept HN VAL 84 - HN GLN 56 20.95 +/- 0.47 4.397% * 15.6652% (0.34 0.02 0.02) = 4.208% kept HN MET 1 - HN GLN 56 28.18 +/- 1.46 0.797% * 14.2376% (0.31 0.02 0.02) = 0.693% Distance limit 4.95 A violated in 20 structures by 7.50 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 6.48, residual support = 232.5: HA GLN 56 - HE21 GLN 56 4.42 +/- 0.41 92.520% * 98.3808% (0.88 6.48 232.49) = 99.994% kept HA LYS+ 58 - HE21 GLN 56 8.04 +/- 1.78 7.103% * 0.0601% (0.17 0.02 0.02) = 0.005% HA1 GLY 59 - HE21 GLN 56 11.98 +/- 1.66 0.365% * 0.3030% (0.88 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 21.35 +/- 1.81 0.009% * 0.1965% (0.57 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 27.09 +/- 1.13 0.002% * 0.1719% (0.50 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 29.09 +/- 0.96 0.001% * 0.2537% (0.74 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 43.94 +/- 4.20 0.000% * 0.1719% (0.50 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 53.27 +/- 7.06 0.000% * 0.1598% (0.46 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 66.64 +/-11.43 0.000% * 0.2086% (0.61 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 59.51 +/- 9.85 0.000% * 0.0937% (0.27 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1610 (4.40, 6.87, 113.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 232.5: HA GLN 56 - HE22 GLN 56 5.25 +/- 0.73 88.472% * 98.0179% (1.00 5.27 232.49) = 99.987% kept HA LYS+ 58 - HE22 GLN 56 8.72 +/- 1.48 10.651% * 0.0736% (0.20 0.02 0.02) = 0.009% HA1 GLY 59 - HE22 GLN 56 12.45 +/- 1.30 0.844% * 0.3709% (1.00 0.02 0.02) = 0.004% HA ASP- 70 - HE22 GLN 56 22.12 +/- 1.93 0.026% * 0.2405% (0.65 0.02 0.02) = 0.000% HA ASP- 30 - HE22 GLN 56 28.06 +/- 0.86 0.005% * 0.2105% (0.57 0.02 0.02) = 0.000% HB THR 42 - HE22 GLN 56 29.78 +/- 0.86 0.003% * 0.3105% (0.84 0.02 0.02) = 0.000% HA SER 103 - HE22 GLN 56 44.62 +/- 4.17 0.000% * 0.2105% (0.57 0.02 0.02) = 0.000% HA TYR 107 - HE22 GLN 56 54.00 +/- 6.95 0.000% * 0.1956% (0.53 0.02 0.02) = 0.000% HA SER 113 - HE22 GLN 56 67.41 +/-11.31 0.000% * 0.2554% (0.69 0.02 0.02) = 0.000% HA ARG+ 110 - HE22 GLN 56 60.27 +/- 9.76 0.000% * 0.1147% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.17 A, kept. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.29, residual support = 191.7: T HN LYS+ 58 - HN LEU 57 4.52 +/- 0.03 99.857% * 99.9176% (0.89 8.29 191.75) = 100.000% kept HN THR 10 - HN LEU 57 13.53 +/- 0.59 0.143% * 0.0824% (0.30 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 8.29, residual support = 191.7: T HN LEU 57 - HN LYS+ 58 4.52 +/- 0.03 95.336% * 99.3643% (0.92 8.29 191.75) = 99.992% kept HN LEU 61 - HN LYS+ 58 7.55 +/- 0.17 4.388% * 0.1740% (0.67 0.02 0.02) = 0.008% HN VAL 82 - HN LYS+ 58 12.22 +/- 0.45 0.250% * 0.0951% (0.37 0.02 0.02) = 0.000% HN GLU- 19 - HN LYS+ 58 17.98 +/- 0.35 0.024% * 0.2028% (0.78 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 58 26.38 +/- 1.62 0.003% * 0.1639% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.14, residual support = 27.8: T HN GLU- 60 - HN GLY 59 4.37 +/- 0.09 99.853% * 99.0371% (0.29 4.14 27.80) = 99.999% kept HN ASN 12 - HN GLY 59 13.96 +/- 0.49 0.098% * 0.4788% (0.29 0.02 0.02) = 0.000% HN LEU 68 - HN GLY 59 15.62 +/- 0.23 0.048% * 0.4841% (0.30 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.0836, support = 4.78, residual support = 14.4: T HN LEU 50 - HN GLY 59 3.35 +/- 0.16 99.965% * 92.7003% (0.08 4.78 14.35) = 100.000% kept HN THR 11 - HN GLY 59 14.71 +/- 0.32 0.015% * 1.3200% (0.28 0.02 0.02) = 0.000% T HN ASN 88 - HN GLY 59 17.45 +/- 1.32 0.006% * 0.9585% (0.21 0.02 0.02) = 0.000% T HN ASP- 83 - HN GLY 59 15.33 +/- 0.66 0.012% * 0.4760% (0.10 0.02 0.02) = 0.000% HN VAL 4 - HN GLY 59 21.28 +/- 0.35 0.002% * 0.6792% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 59 23.22 +/- 0.38 0.001% * 0.7900% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 59 30.39 +/- 2.14 0.000% * 0.4760% (0.10 0.02 0.02) = 0.000% T HN ASP- 104 - HN GLY 59 37.10 +/- 3.52 0.000% * 1.1655% (0.25 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 59 40.08 +/- 4.32 0.000% * 0.9585% (0.21 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 59 57.27 +/- 9.38 0.000% * 0.4760% (0.10 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.271, support = 3.58, residual support = 32.1: HN LEU 50 - HN LYS+ 58 3.48 +/- 0.16 99.954% * 90.4868% (0.27 3.58 32.06) = 99.999% kept T HN THR 11 - HN LYS+ 58 14.06 +/- 0.28 0.024% * 1.7202% (0.92 0.02 0.02) = 0.000% HN ASP- 83 - HN LYS+ 58 15.80 +/- 0.55 0.012% * 0.6203% (0.33 0.02 0.02) = 0.000% HN ASN 88 - HN LYS+ 58 18.45 +/- 1.36 0.005% * 1.2492% (0.67 0.02 0.02) = 0.000% HN VAL 4 - HN LYS+ 58 20.09 +/- 0.35 0.003% * 0.8852% (0.48 0.02 0.02) = 0.000% HN GLU- 3 - HN LYS+ 58 22.19 +/- 0.35 0.002% * 1.0296% (0.55 0.02 0.02) = 0.000% HN GLU- 101 - HN LYS+ 58 31.35 +/- 2.30 0.000% * 0.6203% (0.33 0.02 0.02) = 0.000% HN ASP- 104 - HN LYS+ 58 37.86 +/- 3.75 0.000% * 1.5190% (0.82 0.02 0.02) = 0.000% HN ASP- 105 - HN LYS+ 58 40.76 +/- 4.60 0.000% * 1.2492% (0.67 0.02 0.02) = 0.000% HN ASP- 112 - HN LYS+ 58 57.65 +/- 9.72 0.000% * 0.6203% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 1.92, residual support = 7.02: HN LEU 50 - HN LEU 61 4.49 +/- 0.10 99.674% * 92.5411% (0.46 1.92 7.02) = 99.997% kept HN THR 11 - HN LEU 61 14.53 +/- 0.27 0.089% * 1.3291% (0.64 0.02 0.02) = 0.001% HN ASN 88 - HN LEU 61 15.75 +/- 1.17 0.061% * 0.7525% (0.36 0.02 0.02) = 0.000% T HN ASP- 83 - HN LEU 61 13.43 +/- 0.43 0.145% * 0.2824% (0.14 0.02 0.02) = 0.000% HN VAL 4 - HN LEU 61 19.51 +/- 0.32 0.015% * 1.3988% (0.67 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 61 20.99 +/- 0.47 0.010% * 0.5649% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - HN LEU 61 31.51 +/- 3.25 0.001% * 1.8141% (0.87 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 61 24.47 +/- 2.04 0.004% * 0.2824% (0.14 0.02 0.02) = 0.000% HN ASP- 105 - HN LEU 61 34.58 +/- 3.96 0.001% * 0.7525% (0.36 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 61 52.54 +/- 8.54 0.000% * 0.2824% (0.14 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.542, support = 0.0195, residual support = 0.0195: HN ASP- 83 - HN ASP- 63 16.31 +/- 0.34 27.342% * 9.3559% (0.45 0.02 0.02) = 26.839% kept HN THR 11 - HN ASP- 63 18.23 +/- 0.31 14.056% * 15.2887% (0.73 0.02 0.02) = 22.547% kept HN ASN 88 - HN ASP- 63 18.26 +/- 1.10 14.809% * 14.2393% (0.68 0.02 0.02) = 22.124% kept HN GLU- 3 - HN ASP- 63 20.23 +/- 0.42 7.555% * 12.8842% (0.61 0.02 0.02) = 10.213% kept HN GLU- 101 - HN ASP- 63 20.97 +/- 2.08 7.261% * 9.3559% (0.45 0.02 0.02) = 7.128% kept HN GLN 56 - HN ASP- 63 17.64 +/- 0.18 17.067% * 2.7014% (0.13 0.02 0.02) = 4.837% kept HN VAL 4 - HN ASP- 63 19.36 +/- 0.27 9.830% * 3.8463% (0.18 0.02 0.02) = 3.967% kept HN ASP- 104 - HN ASP- 63 28.36 +/- 2.92 1.254% * 8.7331% (0.42 0.02 0.02) = 1.149% HN ASP- 105 - HN ASP- 63 31.52 +/- 3.53 0.750% * 14.2393% (0.68 0.02 0.02) = 1.121% HN ASP- 112 - HN ASP- 63 50.06 +/- 7.88 0.076% * 9.3559% (0.45 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 20 structures by 7.67 A, eliminated. Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 7.96, residual support = 200.9: O HA LEU 61 - HN LEU 61 2.80 +/- 0.04 99.490% * 99.0826% (0.67 7.96 200.89) = 99.999% kept HA ARG+ 47 - HN LEU 61 6.91 +/- 0.32 0.463% * 0.1715% (0.46 0.02 0.02) = 0.001% HA SER 27 - HN LEU 61 10.91 +/- 0.46 0.030% * 0.1715% (0.46 0.02 0.02) = 0.000% HA SER 67 - HN LEU 61 12.22 +/- 0.33 0.015% * 0.2491% (0.67 0.02 0.02) = 0.000% HA MET 18 - HN LEU 61 18.66 +/- 0.24 0.001% * 0.2610% (0.71 0.02 0.02) = 0.000% HA PRO 17 - HN LEU 61 17.11 +/- 0.67 0.002% * 0.0645% (0.17 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.62, residual support = 62.2: HA THR 62 - HN LEU 61 5.20 +/- 0.13 93.149% * 98.1312% (0.84 4.62 62.22) = 99.986% kept HA ASP- 93 - HN LEU 61 8.64 +/- 0.78 5.249% * 0.1532% (0.30 0.02 0.02) = 0.009% HA ASP- 90 - HN LEU 61 12.99 +/- 1.23 0.442% * 0.3751% (0.74 0.02 0.02) = 0.002% HA ASP- 44 - HN LEU 61 12.66 +/- 0.55 0.468% * 0.3085% (0.61 0.02 0.02) = 0.002% HA MET 96 - HN LEU 61 13.87 +/- 0.78 0.293% * 0.2013% (0.40 0.02 0.02) = 0.001% HB THR 11 - HN LEU 61 13.47 +/- 0.40 0.320% * 0.1000% (0.20 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 61 18.25 +/- 0.35 0.051% * 0.4402% (0.87 0.02 0.02) = 0.000% HA THR 14 - HN LEU 61 19.92 +/- 0.32 0.030% * 0.2905% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.16, residual support = 142.7: HA PHE 51 - HN LEU 57 4.94 +/- 0.08 99.572% * 99.4968% (0.82 6.16 142.72) = 99.999% kept HA THR 11 - HN LEU 57 14.03 +/- 0.49 0.196% * 0.2405% (0.61 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 57 14.10 +/- 0.16 0.186% * 0.1314% (0.33 0.02 0.02) = 0.000% HA MET 46 - HN LEU 57 17.79 +/- 0.46 0.047% * 0.1314% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 4.66, residual support = 25.5: T HN GLY 53 - HN ASP- 54 3.61 +/- 0.21 99.955% * 99.6243% (0.63 4.66 25.46) = 100.000% kept T HN GLY 53 - HN LEU 71 14.33 +/- 0.24 0.027% * 0.2159% (0.32 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 15.90 +/- 1.72 0.018% * 0.0536% (0.08 0.02 0.02) = 0.000% HN VAL 97 - HN ASP- 54 29.64 +/- 1.20 0.000% * 0.1062% (0.16 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.739, support = 9.47, residual support = 63.5: T HN ASP- 70 - HN LEU 71 2.37 +/- 0.03 51.038% * 76.9384% (0.85 10.00 74.30) = 78.785% kept T HN ASP- 55 - HN ASP- 54 2.40 +/- 0.07 47.426% * 22.2939% (0.33 7.50 23.32) = 21.213% kept HN ASP- 52 - HN ASP- 54 4.28 +/- 0.20 1.511% * 0.0417% (0.23 0.02 0.02) = 0.001% HN ASP- 52 - HN GLU- 8 9.30 +/- 0.19 0.014% * 0.0128% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 8 10.11 +/- 0.34 0.009% * 0.0182% (0.10 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 14.36 +/- 0.25 0.001% * 0.0569% (0.31 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 17.47 +/- 0.26 0.000% * 0.0811% (0.45 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 54 18.89 +/- 0.38 0.000% * 0.1127% (0.62 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 15.60 +/- 0.18 0.001% * 0.0346% (0.19 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 23.13 +/- 1.53 0.000% * 0.1210% (0.67 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.71 +/- 2.17 0.000% * 0.0887% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 20.58 +/- 1.56 0.000% * 0.0272% (0.15 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.49 +/- 5.22 0.000% * 0.0626% (0.35 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 34.12 +/- 4.04 0.000% * 0.0141% (0.08 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 42.06 +/- 4.01 0.000% * 0.0458% (0.25 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 47.70 +/- 9.56 0.000% * 0.0257% (0.14 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 50.99 +/-10.66 0.000% * 0.0058% (0.03 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 59.17 +/-10.42 0.000% * 0.0188% (0.10 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.39, residual support = 66.3: QD TYR 5 - HN LEU 68 5.06 +/- 0.22 99.811% * 99.7335% (0.72 4.39 66.35) = 99.999% kept QD PHE 51 - HN LEU 68 14.46 +/- 0.27 0.189% * 0.2665% (0.42 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 4.75, residual support = 66.3: QE TYR 5 - HN LEU 68 4.87 +/- 0.24 100.000% *100.0000% (0.93 4.75 66.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 5.2, residual support = 29.8: QD TYR 5 - HN LYS+ 69 4.43 +/- 0.19 99.926% * 99.7750% (0.76 5.20 29.76) = 100.000% kept QD PHE 51 - HN LYS+ 69 14.78 +/- 0.23 0.074% * 0.2250% (0.44 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.53, residual support = 8.68: HN GLY 72 - HN LYS+ 69 4.69 +/- 0.05 99.848% * 99.7428% (0.91 7.53 8.68) = 100.000% kept HN LYS+ 33 - HN LYS+ 69 13.84 +/- 0.25 0.152% * 0.2572% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 9.43, residual support = 43.9: T HN SER 67 - HN ASP- 70 3.37 +/- 0.10 99.995% * 99.7768% (0.57 9.43 43.92) = 100.000% kept HN ALA 81 - HN ASP- 70 18.38 +/- 0.31 0.004% * 0.1479% (0.40 0.02 0.02) = 0.000% HN VAL 84 - HN ASP- 70 22.80 +/- 0.34 0.001% * 0.0753% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 9.85, residual support = 54.9: T HN LYS+ 69 - HN ASP- 70 2.72 +/- 0.05 99.996% * 99.5710% (0.59 9.85 54.86) = 100.000% kept HN SER 95 - HN ASP- 70 15.35 +/- 0.74 0.003% * 0.0562% (0.16 0.02 0.02) = 0.000% T HN ASP- 15 - HN ASP- 70 28.77 +/- 0.36 0.000% * 0.2175% (0.64 0.02 0.02) = 0.000% T HN GLU- 89 - HN ASP- 70 26.64 +/- 0.72 0.000% * 0.0927% (0.27 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 25.14 +/- 0.28 0.000% * 0.0627% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 10.0, residual support = 74.3: T HN LEU 71 - HN ASP- 70 2.37 +/- 0.03 99.986% * 99.3407% (0.61 10.00 74.30) = 100.000% kept HN ASP- 30 - HN ASP- 70 11.08 +/- 0.31 0.010% * 0.1132% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 70 13.11 +/- 1.12 0.004% * 0.0965% (0.30 0.02 0.02) = 0.000% T HN ASP- 54 - HN ASP- 70 18.89 +/- 0.38 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 22.50 +/- 0.87 0.000% * 0.0332% (0.10 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 70 35.31 +/- 6.82 0.000% * 0.1563% (0.48 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 68.96 +/-12.73 0.000% * 0.0734% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 8.85, residual support = 35.2: T HN GLY 72 - HN ASP- 70 3.86 +/- 0.05 99.966% * 99.7808% (0.61 8.85 35.19) = 100.000% kept HN LYS+ 33 - HN ASP- 70 14.67 +/- 0.30 0.034% * 0.2192% (0.59 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.5, residual support = 1.5: QE TYR 5 - HN ASP- 70 4.79 +/- 0.17 100.000% *100.0000% (0.65 1.50 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.64, residual support = 43.9: HA SER 67 - HN ASP- 70 4.38 +/- 0.04 92.381% * 97.8102% (0.32 5.65 43.92) = 99.955% kept HA SER 27 - HN ASP- 70 6.83 +/- 0.27 6.625% * 0.5699% (0.53 0.02 0.02) = 0.042% HA LEU 61 - HN ASP- 70 10.48 +/- 0.40 0.504% * 0.3464% (0.32 0.02 0.02) = 0.002% HA ASP- 63 - HN ASP- 70 10.60 +/- 0.23 0.462% * 0.1584% (0.15 0.02 0.02) = 0.001% HA ARG+ 47 - HN ASP- 70 17.61 +/- 0.28 0.022% * 0.1979% (0.18 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 70 22.82 +/- 0.22 0.005% * 0.6976% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 70 27.59 +/- 0.82 0.002% * 0.2197% (0.20 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN VAL 73 69.07 +/-13.37 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 63.57 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 3.37, residual support = 35.0: QD TYR 5 - HN VAL 73 4.52 +/- 0.18 99.289% * 99.6526% (0.70 3.37 34.96) = 99.998% kept QD PHE 51 - HN VAL 73 10.36 +/- 0.25 0.711% * 0.3474% (0.41 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.675, support = 0.0199, residual support = 1.31: QD TYR 5 - HN GLY 72 5.80 +/- 0.09 98.893% * 63.0260% (0.68 0.02 1.32) = 99.348% kept QD PHE 51 - HN GLY 72 12.28 +/- 0.20 1.107% * 36.9740% (0.40 0.02 0.02) = 0.652% Distance limit 5.50 A violated in 9 structures by 0.30 A, eliminated. Peak unassigned. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 0.02, residual support = 0.02: QD PHE 91 - HN GLY 72 15.92 +/- 1.23 99.919% * 25.5614% (0.22 0.02 0.02) = 99.764% kept HH2 TRP 117 - HN GLY 72 69.17 +/-13.69 0.081% * 74.4386% (0.65 0.02 0.02) = 0.236% Distance limit 5.50 A violated in 20 structures by 10.42 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 9.85, residual support = 54.9: T HN ASP- 70 - HN LYS+ 69 2.72 +/- 0.05 99.996% * 99.5306% (0.99 9.85 54.86) = 100.000% kept HN ASP- 52 - HN LYS+ 69 15.91 +/- 0.29 0.003% * 0.1228% (0.60 0.02 0.02) = 0.000% HN ASP- 55 - HN LYS+ 69 18.58 +/- 0.35 0.001% * 0.0505% (0.25 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 25.64 +/- 1.48 0.000% * 0.1916% (0.93 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 28.25 +/- 6.14 0.000% * 0.0355% (0.17 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 46.68 +/-10.34 0.000% * 0.0691% (0.34 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.79, support = 6.99, residual support = 8.86: HN LEU 71 - HN LYS+ 69 3.72 +/- 0.06 83.305% * 73.7216% (0.83 6.98 9.07) = 93.622% kept HN GLY 25 - HN LYS+ 69 4.87 +/- 0.11 16.518% * 25.3278% (0.27 7.20 5.76) = 6.378% kept HN THR 2 - HN LYS+ 69 11.13 +/- 1.10 0.140% * 0.2442% (0.95 0.02 0.02) = 0.001% HN GLU- 8 - HN LYS+ 69 13.89 +/- 0.20 0.031% * 0.1535% (0.60 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 69 18.32 +/- 0.43 0.006% * 0.0781% (0.30 0.02 0.02) = 0.000% HN THR 106 - HN LYS+ 69 35.15 +/- 7.25 0.000% * 0.2480% (0.97 0.02 0.02) = 0.000% HN LYS+ 119 - HN LYS+ 69 68.55 +/-12.74 0.000% * 0.2269% (0.89 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.34, residual support = 31.5: T HN SER 67 - HN LYS+ 69 5.00 +/- 0.15 99.931% * 99.7594% (0.99 8.34 31.46) = 100.000% kept HN ALA 81 - HN LYS+ 69 17.43 +/- 0.31 0.057% * 0.2081% (0.86 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 69 22.65 +/- 0.34 0.012% * 0.0325% (0.13 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 6.81, residual support = 39.2: HN SER 67 - HN LEU 68 4.57 +/- 0.03 99.929% * 99.7056% (0.94 6.81 39.17) = 100.000% kept HN ALA 81 - HN LEU 68 15.85 +/- 0.37 0.058% * 0.2547% (0.81 0.02 0.02) = 0.000% HN VAL 84 - HN LEU 68 20.44 +/- 0.34 0.013% * 0.0397% (0.13 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.31, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.64, support = 0.0198, residual support = 0.0198: T HN GLN 56 - HN ASP- 75 13.17 +/- 0.58 19.916% * 17.6138% (0.79 0.02 0.02) = 40.498% kept HN GLU- 3 - HN ASP- 75 10.73 +/- 0.42 65.864% * 3.6931% (0.17 0.02 0.02) = 28.082% kept HN LEU 28 - HN ASP- 75 14.25 +/- 0.46 12.185% * 19.9480% (0.89 0.02 0.02) = 28.060% kept HN VAL 39 - HN ASP- 75 21.37 +/- 0.45 1.053% * 20.6700% (0.93 0.02 0.02) = 2.512% kept HN ASP- 83 - HN ASP- 75 23.56 +/- 0.37 0.587% * 7.1932% (0.32 0.02 0.02) = 0.487% HN MET 102 - HN ASP- 75 33.09 +/- 4.62 0.119% * 13.6417% (0.61 0.02 0.02) = 0.187% HN GLU- 101 - HN ASP- 75 31.62 +/- 4.22 0.152% * 7.1932% (0.32 0.02 0.02) = 0.126% HN SER 103 - HN ASP- 75 35.27 +/- 5.62 0.113% * 2.8539% (0.13 0.02 0.02) = 0.037% HN ASP- 112 - HN ASP- 75 55.07 +/-11.34 0.011% * 7.1932% (0.32 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 4.84, residual support = 11.3: HA TYR 5 - HN GLY 76 4.57 +/- 0.24 91.981% * 99.7164% (0.87 4.84 11.33) = 99.975% kept HA LYS+ 21 - HN GLY 76 6.91 +/- 0.25 8.019% * 0.2836% (0.60 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.173, support = 3.84, residual support = 21.8: HA ASP- 6 - HN GLY 76 4.61 +/- 0.15 99.965% * 98.9284% (0.17 3.84 21.78) = 100.000% kept HA PHE 16 - HN GLY 76 17.52 +/- 0.77 0.035% * 1.0716% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 0.0196, residual support = 0.0196: HN GLU- 8 - HN GLY 76 6.00 +/- 0.26 96.800% * 21.0415% (0.87 0.02 0.02) = 98.060% kept HN GLY 25 - HN GLY 76 12.05 +/- 0.33 1.534% * 16.8862% (0.70 0.02 0.02) = 1.247% HN LEU 71 - HN GLY 76 12.34 +/- 0.39 1.317% * 6.5088% (0.27 0.02 0.02) = 0.413% HN THR 2 - HN GLY 76 15.52 +/- 0.52 0.338% * 16.8862% (0.70 0.02 0.02) = 0.275% HN TYR 100 - HN GLY 76 30.52 +/- 3.13 0.008% * 8.6697% (0.36 0.02 0.02) = 0.004% HN THR 106 - HN GLY 76 41.48 +/- 7.39 0.003% * 11.0950% (0.46 0.02 0.02) = 0.002% HN LYS+ 119 - HN GLY 76 72.58 +/-13.75 0.000% * 18.9126% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 0.50 A, eliminated. Peak unassigned. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 0.0197, residual support = 0.0197: HN GLU- 8 - HN TYR 77 5.86 +/- 0.24 98.725% * 21.8934% (0.92 0.02 0.02) = 98.741% kept HN GLY 25 - HN TYR 77 12.51 +/- 0.17 1.080% * 23.2472% (0.98 0.02 0.02) = 1.147% HN THR 2 - HN TYR 77 16.81 +/- 0.40 0.185% * 12.4779% (0.52 0.02 0.02) = 0.106% HN TYR 100 - HN TYR 77 30.01 +/- 2.99 0.008% * 16.2913% (0.69 0.02 0.02) = 0.006% HN THR 106 - HN TYR 77 41.65 +/- 6.92 0.002% * 6.5942% (0.28 0.02 0.02) = 0.001% HN LYS+ 119 - HN TYR 77 73.15 +/-13.46 0.000% * 15.3425% (0.65 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 77 65.49 +/-12.63 0.000% * 4.1535% (0.17 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 17 structures by 0.53 A, eliminated. Peak unassigned. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.973, support = 0.0197, residual support = 0.0197: HA GLU- 60 - HN TYR 77 13.39 +/- 0.32 93.362% * 81.6578% (0.99 0.02 0.02) = 98.428% kept HA ASP- 83 - HN TYR 77 20.83 +/- 0.20 6.638% * 18.3422% (0.22 0.02 0.02) = 1.572% Distance limit 5.36 A violated in 20 structures by 8.03 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 0.0197, residual support = 0.0197: HA GLU- 60 - HN ARG+ 78 10.59 +/- 0.26 26.412% * 57.2600% (0.55 0.02 0.02) = 62.527% kept HA ASP- 54 - HN ARG+ 78 8.94 +/- 0.34 72.367% * 12.0057% (0.12 0.02 0.02) = 35.921% kept HA ASP- 83 - HN ARG+ 78 17.69 +/- 0.24 1.221% * 30.7343% (0.30 0.02 0.02) = 1.552% Distance limit 5.50 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 3.58, residual support = 51.3: QD PHE 51 - HN ARG+ 78 4.62 +/- 0.36 98.153% * 98.7922% (0.15 3.58 51.29) = 99.977% kept QD TYR 5 - HN ARG+ 78 9.11 +/- 0.16 1.847% * 1.2078% (0.32 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 5.76, residual support = 73.8: T HN ILE 79 - HN ARG+ 78 4.42 +/- 0.03 100.000% *100.0000% (0.59 5.76 73.82) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 5.76, residual support = 73.8: T HN ARG+ 78 - HN ILE 79 4.42 +/- 0.03 99.755% * 99.6709% (0.68 5.76 73.82) = 99.999% kept HN THR 62 - HN ILE 79 12.07 +/- 0.39 0.245% * 0.3291% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.572, support = 2.96, residual support = 8.48: HN GLU- 8 - HN ARG+ 78 4.70 +/- 0.11 94.065% * 96.8234% (0.57 2.96 8.48) = 99.992% kept HN ASP- 54 - HN ARG+ 78 7.56 +/- 0.30 5.616% * 0.1022% (0.09 0.02 0.02) = 0.006% HN LEU 71 - HN ARG+ 78 12.78 +/- 0.16 0.234% * 0.4275% (0.37 0.02 0.02) = 0.001% HN GLY 25 - HN ARG+ 78 15.60 +/- 0.13 0.071% * 0.3973% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ARG+ 78 20.87 +/- 0.56 0.013% * 0.7402% (0.65 0.02 0.02) = 0.000% HN TYR 100 - HN ARG+ 78 30.02 +/- 2.61 0.002% * 0.1494% (0.13 0.02 0.02) = 0.000% HN THR 106 - HN ARG+ 78 42.25 +/- 6.33 0.000% * 0.6047% (0.53 0.02 0.02) = 0.000% HN LYS+ 119 - HN ARG+ 78 74.04 +/-13.21 0.000% * 0.7552% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 4.72, residual support = 55.5: HE1 HIS 80 - HN ALA 81 5.19 +/- 0.22 87.332% * 99.4444% (0.68 4.73 55.57) = 99.962% kept HN THR 14 - HN ALA 81 7.58 +/- 0.29 9.178% * 0.3050% (0.49 0.02 0.02) = 0.032% QE PHE 91 - HN ALA 81 9.23 +/- 0.74 3.212% * 0.1612% (0.26 0.02 0.02) = 0.006% HN ASP- 63 - HN ALA 81 13.61 +/- 0.26 0.278% * 0.0894% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 5.36, residual support = 17.9: HA ILE 48 - HN VAL 82 4.29 +/- 0.34 99.886% * 99.3814% (0.57 5.36 17.87) = 100.000% kept HA GLU- 19 - HN VAL 82 14.28 +/- 0.58 0.086% * 0.4592% (0.71 0.02 0.02) = 0.000% HA ASP- 6 - HN VAL 82 17.02 +/- 0.37 0.028% * 0.1594% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.03 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 5.43, residual support = 69.5: QD TYR 5 - HN VAL 4 4.69 +/- 0.19 99.964% * 99.8317% (0.43 5.43 69.49) = 100.000% kept QD PHE 51 - HN VAL 4 17.73 +/- 0.37 0.036% * 0.1683% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.53, residual support = 26.9: HN VAL 82 - HN ASP- 83 4.45 +/- 0.08 99.782% * 98.4924% (0.79 4.53 26.86) = 99.999% kept T HN LEU 61 - HN ASP- 83 13.43 +/- 0.43 0.137% * 0.4835% (0.88 0.02 0.02) = 0.001% HN LEU 57 - HN ASP- 83 16.93 +/- 0.68 0.035% * 0.4048% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HN ASP- 83 16.13 +/- 0.47 0.045% * 0.1347% (0.25 0.02 0.02) = 0.000% HN MET 1 - HN ASP- 83 30.87 +/- 2.73 0.001% * 0.4846% (0.88 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.67, support = 3.76, residual support = 7.89: T HN GLY 86 - HN VAL 84 3.90 +/- 0.53 85.035% * 55.1850% (0.67 3.84 8.52) = 88.307% kept HN GLY 87 - HN VAL 84 5.38 +/- 0.23 14.315% * 43.4007% (0.64 3.18 3.15) = 11.692% kept HN ASP- 93 - HN VAL 84 9.75 +/- 1.07 0.527% * 0.1161% (0.27 0.02 0.02) = 0.001% HN LEU 31 - HN VAL 84 14.53 +/- 0.45 0.039% * 0.3012% (0.71 0.02 0.02) = 0.000% T HN GLY 64 - HN VAL 84 14.70 +/- 0.56 0.037% * 0.2875% (0.67 0.02 0.02) = 0.000% HN MET 96 - HN VAL 84 15.04 +/- 1.52 0.033% * 0.1687% (0.40 0.02 0.02) = 0.000% HN LYS+ 99 - HN VAL 84 19.08 +/- 3.42 0.013% * 0.1412% (0.33 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 84 39.41 +/- 8.36 0.000% * 0.1412% (0.33 0.02 0.02) = 0.000% HN ARG+ 115 - HN VAL 84 57.55 +/-11.21 0.000% * 0.2584% (0.61 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 6.79, residual support = 57.8: HA SER 45 - HN VAL 84 4.48 +/- 0.16 89.163% * 98.4703% (0.86 6.79 57.81) = 99.979% kept HA THR 41 - HN VAL 84 7.63 +/- 0.59 4.052% * 0.1913% (0.57 0.02 3.99) = 0.009% HA PHE 91 - HN VAL 84 8.52 +/- 0.98 2.640% * 0.2931% (0.87 0.02 1.49) = 0.009% HB THR 11 - HN VAL 84 7.97 +/- 0.39 2.996% * 0.0737% (0.22 0.02 0.02) = 0.003% HA ASP- 93 - HN VAL 84 10.15 +/- 0.93 0.984% * 0.0456% (0.14 0.02 0.02) = 0.001% HB THR 10 - HN VAL 84 13.39 +/- 0.35 0.129% * 0.1674% (0.50 0.02 0.02) = 0.000% HA TYR 100 - HN VAL 84 21.89 +/- 4.22 0.017% * 0.2470% (0.74 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 84 19.18 +/- 0.45 0.015% * 0.2854% (0.85 0.02 0.02) = 0.000% HA PRO 23 - HN VAL 84 23.49 +/- 0.39 0.004% * 0.2260% (0.67 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.345, support = 5.15, residual support = 28.6: HA SER 45 - HN THR 85 4.77 +/- 0.42 70.112% * 79.1713% (0.34 5.29 29.41) = 97.168% kept HA THR 41 - HN THR 85 7.14 +/- 0.93 9.101% * 17.0639% (0.65 0.59 0.02) = 2.718% kept HA ASP- 90 - HN THR 85 6.48 +/- 1.28 16.779% * 0.2746% (0.31 0.02 0.02) = 0.081% HB THR 11 - HN THR 85 9.41 +/- 0.67 1.494% * 0.6548% (0.74 0.02 0.02) = 0.017% HA PHE 91 - HN THR 85 9.37 +/- 0.90 1.500% * 0.2746% (0.31 0.02 0.02) = 0.007% HA ASP- 93 - HN THR 85 11.17 +/- 1.33 0.653% * 0.5991% (0.67 0.02 0.02) = 0.007% HA THR 14 - HN THR 85 14.25 +/- 1.11 0.129% * 0.4052% (0.46 0.02 0.02) = 0.001% HA THR 62 - HN THR 85 13.07 +/- 0.78 0.168% * 0.1857% (0.21 0.02 0.02) = 0.001% HA MET 96 - HN THR 85 16.62 +/- 2.10 0.052% * 0.5349% (0.60 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 85 20.83 +/- 0.52 0.011% * 0.3252% (0.37 0.02 0.02) = 0.000% HA PRO 23 - HN THR 85 25.31 +/- 0.34 0.003% * 0.5105% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 3.31, residual support = 51.1: HA ASN 88 - HD21 ASN 88 4.70 +/- 0.13 99.867% * 97.0960% (0.54 3.31 51.11) = 99.999% kept HA MET 18 - HD21 ASN 88 16.49 +/- 0.40 0.055% * 0.9143% (0.84 0.02 0.02) = 0.001% HA SER 27 - HD21 ASN 88 21.89 +/- 0.40 0.010% * 0.9580% (0.87 0.02 0.02) = 0.000% HA ASP- 63 - HD21 ASN 88 20.14 +/- 0.50 0.016% * 0.4705% (0.43 0.02 0.02) = 0.000% HA LEU 61 - HD21 ASN 88 17.80 +/- 0.60 0.034% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 52 - HD21 ASN 88 21.06 +/- 0.57 0.012% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD21 ASN 88 24.32 +/- 0.40 0.005% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 0.02, residual support = 0.02: HA GLN 49 - HD21 ASN 88 13.41 +/- 0.62 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 2.0, residual support = 10.5: HA ALA 13 - HD21 ASN 88 5.51 +/- 0.24 65.791% * 95.9596% (0.87 2.00 10.57) = 99.789% kept HA ASP- 90 - HD21 ASN 88 8.05 +/- 0.72 7.879% * 0.8177% (0.74 0.02 1.88) = 0.102% HB THR 11 - HD21 ASN 88 6.59 +/- 0.36 23.506% * 0.2180% (0.20 0.02 0.02) = 0.081% HA THR 14 - HD21 ASN 88 9.76 +/- 0.23 2.122% * 0.6333% (0.57 0.02 0.02) = 0.021% HA ASP- 44 - HD21 ASN 88 13.34 +/- 0.43 0.341% * 0.6725% (0.61 0.02 0.02) = 0.004% HA THR 62 - HD21 ASN 88 15.53 +/- 0.51 0.137% * 0.9261% (0.84 0.02 0.02) = 0.002% HA ASP- 93 - HD21 ASN 88 14.62 +/- 0.83 0.200% * 0.3339% (0.30 0.02 0.02) = 0.001% HA MET 96 - HD21 ASN 88 21.03 +/- 1.69 0.025% * 0.4389% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.843, support = 2.85, residual support = 9.97: HA ALA 13 - HD22 ASN 88 5.93 +/- 0.43 53.046% * 89.5844% (0.88 2.95 10.57) = 94.317% kept HB THR 11 - HD22 ASN 88 6.40 +/- 0.51 35.084% * 7.9976% (0.20 1.16 0.02) = 5.569% kept HA ASP- 90 - HD22 ASN 88 8.03 +/- 0.39 8.636% * 0.5173% (0.75 0.02 1.88) = 0.089% HA THR 14 - HD22 ASN 88 9.93 +/- 0.32 2.295% * 0.4006% (0.58 0.02 0.02) = 0.018% HA ASP- 44 - HD22 ASN 88 13.46 +/- 0.56 0.397% * 0.4254% (0.62 0.02 0.02) = 0.003% HA THR 62 - HD22 ASN 88 15.06 +/- 0.95 0.207% * 0.5858% (0.85 0.02 0.02) = 0.002% HA ASP- 93 - HD22 ASN 88 14.30 +/- 1.10 0.302% * 0.2112% (0.31 0.02 0.02) = 0.001% HA MET 96 - HD22 ASN 88 20.87 +/- 1.86 0.033% * 0.2776% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 51.1: HA ASN 88 - HD22 ASN 88 4.89 +/- 0.32 99.794% * 97.0960% (0.55 3.31 51.11) = 99.999% kept HA MET 18 - HD22 ASN 88 16.23 +/- 0.57 0.077% * 0.9143% (0.85 0.02 0.02) = 0.001% HA SER 27 - HD22 ASN 88 21.48 +/- 0.80 0.014% * 0.9580% (0.89 0.02 0.02) = 0.000% HA LEU 61 - HD22 ASN 88 17.10 +/- 1.13 0.060% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 63 - HD22 ASN 88 19.66 +/- 0.91 0.025% * 0.4705% (0.44 0.02 0.02) = 0.000% HA ASP- 52 - HD22 ASN 88 20.20 +/- 1.40 0.022% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD22 ASN 88 23.85 +/- 0.90 0.008% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 88 12.59 +/- 1.27 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.09 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 0.02, residual support = 8.41: HA ASN 12 - HN ASN 88 9.91 +/- 0.49 89.769% * 18.2426% (0.22 0.02 12.69) = 66.190% kept HA GLN 49 - HN ASN 88 14.57 +/- 1.31 10.231% * 81.7574% (0.99 0.02 0.02) = 33.810% kept Distance limit 4.05 A violated in 20 structures by 5.69 A, eliminated. Peak unassigned. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.62, residual support = 51.1: HD22 ASN 88 - HN ASN 88 4.58 +/- 0.79 99.938% * 99.2417% (0.76 3.62 51.11) = 100.000% kept HN GLY 59 - HN ASN 88 17.45 +/- 1.32 0.040% * 0.5987% (0.83 0.02 0.02) = 0.000% QD TYR 22 - HN ASN 88 19.62 +/- 0.64 0.022% * 0.1596% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: QD PHE 91 - HN ASN 88 7.67 +/- 0.80 100.000% * 35.2820% (0.52 0.02 0.02) = 99.999% kept HH2 TRP 117 - HN ASN 88 69.72 +/-14.11 0.000% * 64.7180% (0.96 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 2.17 A, eliminated. Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.42, residual support = 15.7: T HN ASP- 90 - HN GLU- 89 3.30 +/- 0.47 99.979% * 96.8543% (0.15 4.42 15.72) = 100.000% kept HN ASP- 55 - HN GLU- 89 21.32 +/- 1.54 0.003% * 0.7465% (0.26 0.02 0.02) = 0.000% HN ASP- 55 - HN ASP- 15 19.17 +/- 1.02 0.004% * 0.2676% (0.09 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 15 18.16 +/- 0.65 0.006% * 0.1570% (0.05 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 19.53 +/- 1.39 0.005% * 0.1507% (0.05 0.02 0.02) = 0.000% T HN ASP- 70 - HN GLU- 89 26.64 +/- 0.72 0.001% * 0.6710% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 19.47 +/- 0.87 0.003% * 0.0540% (0.02 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 89 33.98 +/- 4.88 0.000% * 0.6319% (0.22 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 15 28.77 +/- 0.36 0.000% * 0.2405% (0.08 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 15 38.02 +/- 4.46 0.000% * 0.2265% (0.08 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 1 structures by 0.03 A, kept. Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) kept Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.424, support = 4.26, residual support = 51.7: O HA TYR 100 - HN TYR 100 2.56 +/- 0.26 99.988% * 95.7662% (0.42 4.26 51.74) = 100.000% kept HA SER 45 - HN TYR 100 17.55 +/- 4.25 0.008% * 0.3629% (0.34 0.02 0.02) = 0.000% HA THR 41 - HN TYR 100 21.45 +/- 4.59 0.001% * 0.1701% (0.16 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 21.02 +/- 1.53 0.000% * 0.4630% (0.44 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 100 22.96 +/- 3.01 0.000% * 0.3785% (0.36 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 24.09 +/- 4.21 0.000% * 0.2206% (0.21 0.02 0.02) = 0.000% HA THR 41 - HN TYR 107 34.33 +/- 9.19 0.000% * 0.1753% (0.17 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 100 27.09 +/- 3.31 0.000% * 0.3463% (0.33 0.02 0.02) = 0.000% HB THR 10 - HN TYR 100 28.99 +/- 2.84 0.000% * 0.3785% (0.36 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 36.26 +/- 9.01 0.000% * 0.2274% (0.21 0.02 0.02) = 0.000% HA SER 45 - HN TYR 107 34.57 +/- 7.02 0.000% * 0.3740% (0.35 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 38.50 +/- 8.51 0.000% * 0.3570% (0.34 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 107 40.45 +/- 6.54 0.000% * 0.3902% (0.37 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 43.04 +/- 7.23 0.000% * 0.3902% (0.37 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0661, support = 0.02, residual support = 0.02: HA GLN 49 - HN TYR 100 24.77 +/- 2.22 93.345% * 49.2433% (0.07 0.02 0.02) = 93.154% kept HA GLN 49 - HN TYR 107 41.35 +/- 5.72 6.655% * 50.7567% (0.07 0.02 0.02) = 6.846% kept Distance limit 5.50 A violated in 20 structures by 18.97 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.27, residual support = 51.7: QD TYR 100 - HN TYR 100 3.39 +/- 0.77 99.821% * 99.0582% (0.24 4.27 51.74) = 100.000% kept HD22 ASN 29 - HN TYR 100 13.13 +/- 2.69 0.169% * 0.2281% (0.12 0.02 0.02) = 0.000% QD TYR 100 - HN TYR 107 18.44 +/- 1.78 0.009% * 0.4787% (0.25 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 31.02 +/- 4.69 0.001% * 0.2351% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.365, support = 3.04, residual support = 11.8: T HN THR 106 - HN ASP- 105 3.73 +/- 0.51 99.989% * 97.6087% (0.36 3.04 11.85) = 100.000% kept T HN THR 2 - HN ASP- 105 33.26 +/-10.32 0.005% * 0.4928% (0.28 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 105 26.39 +/- 4.74 0.005% * 0.1887% (0.11 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 105 33.46 +/- 5.92 0.001% * 0.6771% (0.38 0.02 0.02) = 0.000% HN GLU- 8 - HN ASP- 105 38.27 +/- 5.88 0.000% * 0.2095% (0.12 0.02 0.02) = 0.000% HN ASP- 54 - HN ASP- 105 46.51 +/- 5.52 0.000% * 0.4116% (0.23 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 43.80 +/- 1.78 0.000% * 0.4116% (0.23 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1679 (7.30, 8.18, 110.29 ppm): 4 chemical-shift based assignments, quality = 0.372, support = 0.02, residual support = 0.02: QE PHE 91 - HN GLY 108 36.28 +/- 6.60 44.948% * 16.5046% (0.24 0.02 0.02) = 37.890% kept HE1 HIS 80 - HN GLY 108 45.71 +/- 8.47 11.311% * 43.1050% (0.63 0.02 0.02) = 24.902% kept HN THR 14 - HN GLY 108 44.61 +/- 9.47 14.853% * 31.2312% (0.45 0.02 0.02) = 23.693% kept HN ASP- 63 - HN GLY 108 39.37 +/- 4.80 28.888% * 9.1591% (0.13 0.02 0.02) = 13.514% kept Distance limit 5.50 A violated in 20 structures by 25.86 A, eliminated. Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 4.31, residual support = 20.0: QD TYR 107 - HN GLY 108 3.39 +/- 0.73 100.000% *100.0000% (0.42 4.31 19.97) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) kept Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 1.6, residual support = 4.2: T HN LYS+ 109 - HN ARG+ 110 4.36 +/- 0.01 99.556% * 94.8285% (0.67 1.60 4.20) = 99.999% kept HN ALA 65 - HN LEU 50 13.21 +/- 0.26 0.129% * 0.4489% (0.26 0.02 0.02) = 0.001% HD21 ASN 12 - HN LEU 50 11.84 +/- 0.98 0.278% * 0.1535% (0.09 0.02 0.02) = 0.000% T HN ALA 24 - HN LEU 50 16.35 +/- 0.28 0.036% * 0.4035% (0.23 0.02 0.02) = 0.000% T HN ALA 24 - HN ARG+ 110 43.47 +/-10.30 0.000% * 1.5470% (0.88 0.02 0.02) = 0.000% HN ALA 65 - HN ARG+ 110 41.39 +/- 6.35 0.000% * 1.7212% (0.98 0.02 0.02) = 0.000% HD21 ASN 12 - HN ARG+ 110 48.45 +/- 9.74 0.000% * 0.5884% (0.33 0.02 0.02) = 0.000% T HN LYS+ 109 - HN LEU 50 46.70 +/- 7.05 0.000% * 0.3090% (0.18 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.12, support = 0.0198, residual support = 6.59: HE1 HIS 80 - HN LEU 50 10.55 +/- 0.35 87.286% * 5.5786% (0.11 0.02 8.18) = 80.621% kept HN THR 14 - HN LEU 50 15.68 +/- 0.28 8.341% * 11.3343% (0.21 0.02 0.02) = 15.653% kept HN THR 41 - HN LEU 50 17.68 +/- 0.33 4.021% * 3.7728% (0.07 0.02 0.02) = 2.512% kept HN THR 41 - HN ARG+ 110 41.57 +/-10.30 0.252% * 14.4660% (0.27 0.02 0.02) = 0.604% HN THR 14 - HN ARG+ 110 48.76 +/-11.14 0.070% * 43.4584% (0.82 0.02 0.02) = 0.505% HE1 HIS 80 - HN ARG+ 110 50.10 +/- 9.98 0.030% * 21.3898% (0.40 0.02 0.02) = 0.105% Distance limit 5.50 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) kept Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): 16 chemical-shift based assignments, quality = 0.192, support = 3.99, residual support = 45.4: O HA ASP- 30 - HN ASP- 30 2.84 +/- 0.03 99.861% * 91.1087% (0.19 3.99 45.43) = 100.000% kept HA ARG+ 110 - HN VAL 114 12.35 +/- 0.21 0.015% * 1.2688% (0.53 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 30 9.07 +/- 0.46 0.098% * 0.1075% (0.05 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.36 +/- 0.33 0.009% * 0.4329% (0.18 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 12.81 +/- 0.18 0.012% * 0.2928% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 18.94 +/- 0.32 0.001% * 0.4456% (0.19 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 16.79 +/- 0.33 0.002% * 0.1647% (0.07 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 22.60 +/- 0.32 0.000% * 0.1812% (0.08 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 39.51 +/- 7.84 0.000% * 0.4785% (0.20 0.02 0.02) = 0.000% HA ASP- 30 - HN VAL 114 48.83 +/- 8.43 0.000% * 1.2110% (0.51 0.02 0.02) = 0.000% HA ASP- 70 - HN VAL 114 56.70 +/-10.93 0.000% * 1.1481% (0.48 0.02 0.02) = 0.000% HA VAL 4 - HN VAL 114 53.91 +/-12.17 0.000% * 0.7765% (0.33 0.02 0.02) = 0.000% HB2 SER 67 - HN VAL 114 52.26 +/-10.77 0.000% * 0.2850% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN VAL 114 63.59 +/-10.16 0.000% * 1.1817% (0.50 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 114 61.71 +/- 9.46 0.000% * 0.4367% (0.18 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 114 65.89 +/-11.34 0.000% * 0.4805% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1689 (1.81, 9.47, 119.43 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 2.17, residual support = 4.36: HG LEU 35 - HN THR 10 5.80 +/- 0.97 56.125% * 44.0595% (0.75 1.95 4.36) = 52.999% kept HB2 LEU 35 - HN THR 10 6.26 +/- 0.74 39.935% * 54.8787% (0.75 2.42 4.36) = 46.971% kept HB3 MET 46 - HN THR 10 10.07 +/- 0.54 1.984% * 0.5471% (0.90 0.02 0.02) = 0.023% HG2 LYS+ 32 - HN THR 10 11.50 +/- 0.76 0.923% * 0.2022% (0.33 0.02 0.02) = 0.004% HB2 LEU 50 - HN THR 10 11.42 +/- 0.46 0.986% * 0.1478% (0.24 0.02 0.02) = 0.003% QB GLU- 3 - HN THR 10 18.83 +/- 0.30 0.046% * 0.1648% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.91, support = 2.23, residual support = 9.99: HB3 HIS 80 - HN THR 10 4.83 +/- 0.43 80.099% * 57.7973% (0.97 2.14 10.41) = 85.900% kept QG MET 18 - HN THR 10 6.46 +/- 0.70 19.181% * 39.6030% (0.51 2.78 7.47) = 14.095% kept HB3 TYR 5 - HN THR 10 13.01 +/- 0.22 0.213% * 0.5116% (0.92 0.02 0.02) = 0.002% HB3 ASP- 6 - HN THR 10 12.56 +/- 0.48 0.261% * 0.3715% (0.67 0.02 0.02) = 0.002% QB ASN 29 - HN THR 10 14.51 +/- 0.35 0.117% * 0.3280% (0.59 0.02 0.02) = 0.001% HB3 ASP- 75 - HN THR 10 15.77 +/- 0.32 0.067% * 0.4992% (0.90 0.02 0.02) = 0.001% HB3 ASP- 93 - HN THR 10 16.77 +/- 1.43 0.055% * 0.5396% (0.97 0.02 0.02) = 0.001% QE LYS+ 99 - HN THR 10 24.37 +/- 3.23 0.007% * 0.3498% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.787, support = 3.79, residual support = 32.7: HB2 LYS+ 20 - HN ILE 9 3.73 +/- 0.50 34.239% * 65.6578% (0.99 2.85 28.63) = 77.813% kept HG3 ARG+ 47 - HN ILE 48 3.39 +/- 0.53 56.579% * 10.8393% (0.06 7.40 49.10) = 21.228% kept QG2 THR 10 - HN ILE 9 6.33 +/- 0.06 1.307% * 20.2349% (0.29 2.99 55.08) = 0.915% HG2 LYS+ 20 - HN ILE 9 5.29 +/- 0.43 3.843% * 0.1898% (0.41 0.02 28.63) = 0.025% HB3 LEU 7 - HN ILE 9 6.14 +/- 0.20 1.569% * 0.2614% (0.56 0.02 0.65) = 0.014% HB3 LEU 35 - HN ILE 9 8.97 +/- 0.41 0.159% * 0.3857% (0.83 0.02 2.82) = 0.002% HB3 LEU 28 - HN ILE 48 7.38 +/- 1.01 0.711% * 0.0365% (0.08 0.02 0.02) = 0.001% HB3 LEU 35 - HN ILE 48 7.80 +/- 0.25 0.363% * 0.0306% (0.07 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 48 7.28 +/- 1.01 0.911% * 0.0064% (0.01 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 9 14.88 +/- 1.06 0.008% * 0.4608% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 13.71 +/- 0.21 0.013% * 0.2828% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ILE 9 14.82 +/- 0.68 0.008% * 0.3698% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 9 14.80 +/- 0.41 0.008% * 0.2248% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 0.153% * 0.0107% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 10.94 +/- 0.26 0.048% * 0.0224% (0.05 0.02 0.02) = 0.000% HB3 LEU 7 - HN ILE 48 11.75 +/- 0.24 0.033% * 0.0207% (0.04 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 9 15.09 +/- 0.61 0.007% * 0.0809% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.51 +/- 0.30 0.014% * 0.0365% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 13.24 +/- 0.32 0.015% * 0.0178% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.92 +/- 0.34 0.012% * 0.0150% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 9 41.08 +/- 8.29 0.000% * 0.3698% (0.80 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 38.99 +/- 6.14 0.000% * 0.0293% (0.06 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 9 68.04 +/-12.70 0.000% * 0.3857% (0.83 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 67.36 +/-10.51 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 3.51, residual support = 17.2: HB3 LYS+ 20 - HN LEU 7 5.13 +/- 0.23 78.420% * 65.2637% (0.93 3.48 17.22) = 93.462% kept HG3 LYS+ 20 - HN LEU 7 7.15 +/- 0.20 10.841% * 32.6887% (0.40 4.09 17.22) = 6.472% kept HG3 ARG+ 78 - HN LEU 7 8.78 +/- 0.64 3.725% * 0.3755% (0.93 0.02 6.86) = 0.026% HB3 LEU 68 - HN LEU 7 8.62 +/- 0.35 3.669% * 0.3755% (0.93 0.02 0.02) = 0.025% QG2 THR 10 - HN LEU 7 10.51 +/- 0.10 1.081% * 0.3390% (0.84 0.02 0.02) = 0.007% QG2 THR 2 - HN LEU 7 12.20 +/- 1.26 0.552% * 0.3891% (0.97 0.02 0.02) = 0.004% QG2 THR 14 - HN LEU 7 12.70 +/- 1.09 0.386% * 0.3883% (0.97 0.02 0.02) = 0.003% QG2 THR 11 - HN LEU 7 10.59 +/- 0.29 1.054% * 0.1201% (0.30 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN LEU 7 13.29 +/- 0.33 0.271% * 0.0600% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (1.50, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.447, support = 2.81, residual support = 44.3: QD LYS+ 21 - HN ASP- 6 5.72 +/- 0.88 54.495% * 63.0151% (0.54 2.59 44.28) = 70.172% kept HB2 LYS+ 21 - HN ASP- 6 6.19 +/- 0.69 43.808% * 33.2903% (0.22 3.33 44.28) = 29.802% kept HG12 ILE 9 - HN ASP- 6 11.09 +/- 0.55 1.105% * 0.7853% (0.88 0.02 0.02) = 0.018% HB3 LYS+ 58 - HN ASP- 6 13.37 +/- 0.35 0.362% * 0.6857% (0.76 0.02 0.02) = 0.005% QD LYS+ 32 - HN ASP- 6 16.08 +/- 0.53 0.119% * 0.6692% (0.75 0.02 0.02) = 0.002% QG LYS+ 33 - HN ASP- 6 17.21 +/- 0.18 0.077% * 0.6122% (0.68 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN ASP- 6 19.64 +/- 0.56 0.035% * 0.6949% (0.78 0.02 0.02) = 0.000% QD LYS+ 118 - HN ASP- 6 63.70 +/-12.70 0.000% * 0.2473% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 5.43, residual support = 30.8: HG3 GLU- 3 - HN VAL 4 4.24 +/- 0.12 98.928% * 97.9392% (0.88 5.43 30.78) = 99.999% kept HB2 LYS+ 69 - HN VAL 4 9.32 +/- 0.60 0.999% * 0.1123% (0.27 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 4 16.96 +/- 0.68 0.025% * 0.1915% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN VAL 4 18.31 +/- 0.42 0.016% * 0.2781% (0.68 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 4 26.24 +/- 5.25 0.004% * 0.3443% (0.84 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 4 22.97 +/- 3.07 0.006% * 0.2207% (0.54 0.02 0.02) = 0.000% HB VAL 39 - HN VAL 4 23.06 +/- 0.58 0.004% * 0.2781% (0.68 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 4 21.01 +/- 0.34 0.007% * 0.1012% (0.25 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 4 25.37 +/- 0.78 0.002% * 0.3040% (0.74 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 4 23.23 +/- 0.95 0.004% * 0.1496% (0.36 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 4 22.68 +/- 0.63 0.004% * 0.0810% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.02 A, kept. Peak 1695 (2.20, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.741, support = 4.33, residual support = 30.8: HG2 GLU- 3 - HN VAL 4 4.32 +/- 0.10 93.619% * 96.4954% (0.74 4.33 30.78) = 99.976% kept HG2 PRO 23 - HN VAL 4 7.69 +/- 0.17 2.960% * 0.3021% (0.50 0.02 24.98) = 0.010% HB2 LEU 68 - HN VAL 4 8.67 +/- 0.64 1.613% * 0.3452% (0.57 0.02 0.02) = 0.006% HB2 MET 26 - HN VAL 4 9.36 +/- 0.35 0.930% * 0.4078% (0.68 0.02 0.02) = 0.004% HG LEU 68 - HN VAL 4 9.75 +/- 0.73 0.796% * 0.4078% (0.68 0.02 0.02) = 0.004% HG3 GLU- 19 - HN VAL 4 15.10 +/- 0.38 0.053% * 0.3452% (0.57 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 4 23.64 +/- 0.75 0.004% * 0.5047% (0.84 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 4 23.25 +/- 3.87 0.007% * 0.2392% (0.40 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 4 26.14 +/- 5.14 0.005% * 0.2807% (0.47 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 4 22.08 +/- 0.31 0.005% * 0.1820% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 4 25.61 +/- 0.68 0.002% * 0.4078% (0.68 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 4 21.76 +/- 0.77 0.006% * 0.0823% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.891, support = 2.09, residual support = 21.6: HB THR 14 - HN THR 11 5.08 +/- 0.67 98.183% * 94.4213% (0.89 2.09 21.63) = 99.984% kept HA LEU 37 - HN THR 11 12.05 +/- 0.48 0.676% * 0.9521% (0.94 0.02 0.02) = 0.007% HA VAL 84 - HN THR 11 12.40 +/- 0.35 0.550% * 0.7309% (0.72 0.02 0.02) = 0.004% HA GLU- 89 - HN THR 11 13.83 +/- 0.58 0.301% * 0.9521% (0.94 0.02 0.02) = 0.003% HA THR 85 - HN THR 11 15.58 +/- 0.53 0.144% * 0.6105% (0.60 0.02 0.02) = 0.001% HA1 GLY 76 - HN THR 11 15.67 +/- 0.19 0.135% * 0.3433% (0.34 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 11 26.54 +/- 2.04 0.007% * 0.8060% (0.80 0.02 0.02) = 0.000% HA THR 2 - HN THR 11 26.30 +/- 0.36 0.006% * 0.3107% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 11 69.73 +/-13.98 0.000% * 0.8731% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 4.0, residual support = 53.1: HB VAL 82 - HN ASN 12 3.66 +/- 1.64 84.405% * 96.5471% (0.77 4.00 53.08) = 99.961% kept HB VAL 39 - HN ASN 12 7.14 +/- 0.75 7.890% * 0.1899% (0.30 0.02 0.55) = 0.018% QB GLU- 89 - HN ASN 12 7.17 +/- 0.68 6.050% * 0.1548% (0.25 0.02 5.89) = 0.011% QB LYS+ 32 - HN ASN 12 10.19 +/- 0.51 0.858% * 0.4828% (0.77 0.02 0.02) = 0.005% QB GLU- 60 - HN ASN 12 11.80 +/- 0.54 0.320% * 0.4649% (0.74 0.02 0.02) = 0.002% HG3 PRO 17 - HN ASN 12 12.20 +/- 0.83 0.213% * 0.4992% (0.80 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ASN 12 16.40 +/- 0.49 0.040% * 0.5517% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASN 12 13.87 +/- 0.75 0.134% * 0.1239% (0.20 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASN 12 14.86 +/- 0.36 0.073% * 0.1718% (0.27 0.02 0.02) = 0.000% QB GLU- 98 - HN ASN 12 21.88 +/- 2.00 0.011% * 0.2709% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASN 12 24.82 +/- 0.44 0.004% * 0.4457% (0.71 0.02 0.02) = 0.000% QB GLU- 101 - HN ASN 12 26.30 +/- 2.92 0.003% * 0.0975% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.06 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 0.0194, residual support = 5.72: QG GLU- 89 - HN ASN 12 5.85 +/- 0.43 95.207% * 10.2760% (0.84 0.02 5.89) = 97.105% kept HB2 GLU- 36 - HN ASN 12 12.26 +/- 0.83 1.371% * 7.4619% (0.61 0.02 0.02) = 1.015% HB ILE 48 - HN ASN 12 11.36 +/- 0.44 1.899% * 4.8702% (0.40 0.02 0.02) = 0.918% HG3 GLU- 36 - HN ASN 12 12.89 +/- 0.72 0.988% * 4.0770% (0.33 0.02 0.02) = 0.400% HG3 GLU- 19 - HN ASN 12 16.12 +/- 0.55 0.241% * 10.7669% (0.88 0.02 0.02) = 0.258% HG LEU 68 - HN ASN 12 18.95 +/- 1.14 0.095% * 10.2760% (0.84 0.02 0.02) = 0.097% HB2 LEU 68 - HN ASN 12 19.92 +/- 0.92 0.067% * 10.7669% (0.88 0.02 0.02) = 0.072% HB2 MET 26 - HN ASN 12 20.40 +/- 0.58 0.057% * 10.2760% (0.84 0.02 0.02) = 0.059% QG GLU- 98 - HN ASN 12 22.52 +/- 2.19 0.040% * 10.6479% (0.87 0.02 0.02) = 0.042% QG GLU- 101 - HN ASN 12 25.84 +/- 3.05 0.021% * 10.8389% (0.89 0.02 0.02) = 0.023% HG2 GLU- 3 - HN ASN 12 26.51 +/- 0.92 0.012% * 9.7423% (0.80 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 13 structures by 0.42 A, eliminated. Peak unassigned. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.611, support = 0.02, residual support = 19.2: HB3 ASP- 83 - HN ASN 12 5.36 +/- 0.93 99.939% * 45.1266% (0.61 0.02 19.26) = 99.926% kept HG3 MET 26 - HN ASN 12 19.42 +/- 0.61 0.061% * 54.8734% (0.74 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 11 structures by 0.34 A, eliminated. Peak unassigned. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 1.46, residual support = 19.3: HB3 ASP- 83 - HD21 ASN 12 5.26 +/- 0.95 97.928% * 98.9617% (0.57 1.46 19.26) = 99.994% kept HB3 ASP- 90 - HD21 ASN 12 11.54 +/- 0.85 2.017% * 0.2838% (0.12 0.02 0.02) = 0.006% HG3 MET 26 - HD21 ASN 12 19.57 +/- 0.56 0.055% * 0.7545% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.35 A, kept. Peak 1701 (2.18, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 1.42, residual support = 5.89: QG GLU- 89 - HD21 ASN 12 4.69 +/- 0.55 98.416% * 89.0474% (0.57 1.42 5.89) = 99.987% kept HB ILE 48 - HD21 ASN 12 10.83 +/- 0.56 0.757% * 0.5945% (0.27 0.02 0.02) = 0.005% HB2 GLU- 36 - HD21 ASN 12 12.60 +/- 0.99 0.402% * 0.9109% (0.41 0.02 0.02) = 0.004% HG3 GLU- 36 - HD21 ASN 12 13.29 +/- 0.91 0.285% * 0.4977% (0.22 0.02 0.02) = 0.002% HG3 GLU- 19 - HD21 ASN 12 17.19 +/- 0.67 0.052% * 1.3143% (0.59 0.02 0.02) = 0.001% HG LEU 68 - HD21 ASN 12 18.97 +/- 1.27 0.030% * 1.2544% (0.57 0.02 0.02) = 0.000% HB2 LEU 68 - HD21 ASN 12 19.95 +/- 0.95 0.021% * 1.3143% (0.59 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 20.63 +/- 0.63 0.017% * 1.2544% (0.57 0.02 0.02) = 0.000% QG GLU- 98 - HD21 ASN 12 22.11 +/- 2.17 0.012% * 1.2998% (0.59 0.02 0.02) = 0.000% QG GLU- 101 - HD21 ASN 12 25.56 +/- 3.05 0.005% * 1.3231% (0.60 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 26.69 +/- 0.97 0.004% * 1.1892% (0.54 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1702 (1.86, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.519, support = 5.4, residual support = 53.1: HB VAL 82 - HD21 ASN 12 3.49 +/- 0.79 91.046% * 97.4185% (0.52 5.40 53.08) = 99.986% kept QB GLU- 89 - HD21 ASN 12 6.01 +/- 0.67 6.820% * 0.1157% (0.17 0.02 5.89) = 0.009% HB VAL 39 - HD21 ASN 12 7.80 +/- 0.99 1.412% * 0.1419% (0.20 0.02 0.55) = 0.002% QB LYS+ 32 - HD21 ASN 12 10.09 +/- 0.37 0.321% * 0.3610% (0.52 0.02 0.02) = 0.001% QB GLU- 60 - HD21 ASN 12 10.82 +/- 1.06 0.231% * 0.3476% (0.50 0.02 0.02) = 0.001% HG3 PRO 17 - HD21 ASN 12 13.26 +/- 0.81 0.056% * 0.3732% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD21 ASN 12 15.84 +/- 1.15 0.022% * 0.4124% (0.59 0.02 0.02) = 0.000% HB2 LEU 50 - HD21 ASN 12 14.40 +/- 0.97 0.038% * 0.1284% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD21 ASN 12 13.82 +/- 0.58 0.048% * 0.0926% (0.13 0.02 0.02) = 0.000% QB GLU- 98 - HD21 ASN 12 21.47 +/- 1.97 0.004% * 0.2025% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD21 ASN 12 24.71 +/- 0.61 0.001% * 0.3332% (0.48 0.02 0.02) = 0.000% QB GLU- 101 - HD21 ASN 12 26.05 +/- 2.89 0.001% * 0.0729% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.554, support = 4.97, residual support = 34.0: QB ALA 13 - HD21 ASN 12 4.81 +/- 1.13 53.986% * 88.7432% (0.60 5.09 35.73) = 91.631% kept QG2 THR 10 - HD21 ASN 12 5.08 +/- 0.20 45.014% * 9.7169% (0.09 3.74 15.30) = 8.366% kept HG13 ILE 9 - HD21 ASN 12 11.25 +/- 0.79 0.371% * 0.1568% (0.27 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD21 ASN 12 11.23 +/- 1.21 0.473% * 0.1193% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD21 ASN 12 14.80 +/- 1.06 0.086% * 0.3421% (0.59 0.02 0.02) = 0.001% HG2 LYS+ 58 - HD21 ASN 12 17.03 +/- 1.09 0.035% * 0.3467% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 12 18.51 +/- 0.44 0.018% * 0.1980% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 12 21.85 +/- 0.68 0.007% * 0.3229% (0.55 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 12 21.01 +/- 0.81 0.009% * 0.0540% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (0.84, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 2.81, residual support = 10.4: QG2 THR 10 - HD21 ASN 12 5.08 +/- 0.20 37.632% * 59.6249% (0.43 3.74 15.30) = 67.153% kept QG2 VAL 39 - HD21 ASN 12 5.04 +/- 0.98 44.183% * 20.7723% (0.60 0.93 0.55) = 27.467% kept QG2 VAL 84 - HD21 ASN 12 6.26 +/- 0.34 10.615% * 16.6339% (0.55 0.81 0.02) = 5.284% kept QG2 ILE 9 - HD21 ASN 12 7.70 +/- 0.37 2.956% * 0.4462% (0.60 0.02 0.02) = 0.039% QG1 VAL 84 - HD21 ASN 12 8.48 +/- 0.24 1.689% * 0.4432% (0.59 0.02 0.02) = 0.022% QG2 ILE 79 - HD21 ASN 12 8.40 +/- 0.42 1.788% * 0.4010% (0.54 0.02 0.02) = 0.021% QD1 ILE 9 - HD21 ASN 12 9.79 +/- 0.48 0.686% * 0.4316% (0.58 0.02 0.02) = 0.009% QD2 LEU 37 - HD21 ASN 12 11.92 +/- 0.87 0.194% * 0.3072% (0.41 0.02 0.02) = 0.002% QD1 LEU 50 - HD21 ASN 12 13.78 +/- 0.72 0.101% * 0.1678% (0.22 0.02 0.02) = 0.001% QD1 LEU 68 - HD21 ASN 12 15.32 +/- 0.48 0.049% * 0.3417% (0.46 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 12 13.60 +/- 0.56 0.098% * 0.0885% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 12 20.07 +/- 0.65 0.010% * 0.3417% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 4.32, residual support = 34.2: QB ALA 13 - HD22 ASN 12 4.85 +/- 1.44 55.177% * 89.1066% (0.52 4.43 35.73) = 92.466% kept QG2 THR 10 - HD22 ASN 12 5.46 +/- 0.88 43.923% * 9.1173% (0.08 3.04 15.30) = 7.531% kept HG2 ARG+ 78 - HD22 ASN 12 11.64 +/- 1.87 0.464% * 0.1376% (0.18 0.02 0.02) = 0.001% HG13 ILE 9 - HD22 ASN 12 11.70 +/- 0.79 0.287% * 0.1809% (0.23 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD22 ASN 12 15.09 +/- 1.83 0.086% * 0.3945% (0.51 0.02 0.02) = 0.001% HG2 LYS+ 58 - HD22 ASN 12 17.32 +/- 1.81 0.034% * 0.3999% (0.51 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 12 18.64 +/- 0.58 0.016% * 0.2284% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 12 22.11 +/- 1.06 0.006% * 0.3725% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 12 21.37 +/- 1.59 0.008% * 0.0623% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 4.0, residual support = 53.1: HB VAL 82 - HD22 ASN 12 3.48 +/- 0.86 97.064% * 97.2884% (0.52 4.00 53.08) = 99.995% kept QB LYS+ 32 - HD22 ASN 12 10.30 +/- 0.32 0.273% * 0.4867% (0.52 0.02 0.02) = 0.001% HB VAL 39 - HD22 ASN 12 7.97 +/- 1.20 1.459% * 0.0659% (0.07 0.02 0.55) = 0.001% QB GLU- 60 - HD22 ASN 12 10.94 +/- 1.38 0.349% * 0.2561% (0.27 0.02 0.02) = 0.001% HB2 LEU 35 - HD22 ASN 12 9.68 +/- 0.68 0.429% * 0.0751% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HD22 ASN 12 13.72 +/- 1.34 0.050% * 0.4856% (0.52 0.02 0.02) = 0.000% HG LEU 35 - HD22 ASN 12 10.80 +/- 1.21 0.246% * 0.0751% (0.08 0.02 0.02) = 0.000% HB2 LEU 50 - HD22 ASN 12 14.70 +/- 1.71 0.051% * 0.2952% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD22 ASN 12 16.12 +/- 1.86 0.030% * 0.3897% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD22 ASN 12 14.07 +/- 0.45 0.044% * 0.2369% (0.25 0.02 0.02) = 0.000% QB GLU- 98 - HD22 ASN 12 21.45 +/- 1.91 0.003% * 0.1084% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD22 ASN 12 25.03 +/- 1.17 0.001% * 0.2369% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.49, support = 1.53, residual support = 5.89: QG GLU- 89 - HD22 ASN 12 4.79 +/- 0.39 98.484% * 89.7548% (0.49 1.53 5.89) = 99.988% kept HB ILE 48 - HD22 ASN 12 11.10 +/- 0.93 0.705% * 0.5561% (0.23 0.02 0.02) = 0.004% HB2 GLU- 36 - HD22 ASN 12 12.74 +/- 1.10 0.401% * 0.8520% (0.36 0.02 0.02) = 0.004% HG3 GLU- 36 - HD22 ASN 12 13.39 +/- 1.02 0.279% * 0.4655% (0.19 0.02 0.02) = 0.001% HG3 GLU- 19 - HD22 ASN 12 17.64 +/- 0.87 0.045% * 1.2294% (0.51 0.02 0.02) = 0.001% HG LEU 68 - HD22 ASN 12 19.30 +/- 1.50 0.027% * 1.1734% (0.49 0.02 0.02) = 0.000% HB2 LEU 68 - HD22 ASN 12 20.27 +/- 1.44 0.019% * 1.2294% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HD22 ASN 12 20.94 +/- 0.79 0.015% * 1.1734% (0.49 0.02 0.02) = 0.000% QG GLU- 98 - HD22 ASN 12 22.09 +/- 2.12 0.014% * 1.2158% (0.51 0.02 0.02) = 0.000% QG GLU- 101 - HD22 ASN 12 25.45 +/- 3.20 0.008% * 1.2376% (0.52 0.02 0.02) = 0.000% HG2 GLU- 3 - HD22 ASN 12 27.03 +/- 1.47 0.003% * 1.1124% (0.46 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1708 (4.51, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.554, support = 5.35, residual support = 42.6: HB THR 11 - HD21 ASN 12 4.22 +/- 0.75 84.419% * 81.1311% (0.57 5.39 42.76) = 97.083% kept HA ALA 13 - HD21 ASN 12 5.94 +/- 1.18 12.042% * 17.0273% (0.17 3.85 35.73) = 2.906% kept HA THR 14 - HD21 ASN 12 8.50 +/- 1.02 1.297% * 0.2853% (0.54 0.02 13.06) = 0.005% HA ASP- 90 - HD21 ASN 12 10.05 +/- 0.79 1.036% * 0.2310% (0.43 0.02 0.02) = 0.003% HA THR 41 - HD21 ASN 12 11.31 +/- 1.16 0.250% * 0.1801% (0.34 0.02 0.02) = 0.001% HA ASP- 93 - HD21 ASN 12 14.75 +/- 1.05 0.093% * 0.3175% (0.60 0.02 0.02) = 0.000% HA PHE 91 - HD21 ASN 12 11.72 +/- 1.20 0.441% * 0.0557% (0.10 0.02 0.02) = 0.000% HA SER 45 - HD21 ASN 12 11.52 +/- 0.33 0.281% * 0.0630% (0.12 0.02 0.02) = 0.000% HA THR 62 - HD21 ASN 12 14.39 +/- 0.69 0.095% * 0.1801% (0.34 0.02 0.02) = 0.000% HA MET 96 - HD21 ASN 12 21.17 +/- 1.68 0.010% * 0.3154% (0.59 0.02 0.02) = 0.000% HA LYS+ 20 - HD21 ASN 12 16.59 +/- 0.45 0.031% * 0.0708% (0.13 0.02 0.02) = 0.000% HA PRO 23 - HD21 ASN 12 22.79 +/- 0.43 0.005% * 0.1426% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 4.26, residual support = 53.1: HA VAL 82 - HD21 ASN 12 3.15 +/- 1.46 99.884% * 98.4096% (0.58 4.26 53.08) = 100.000% kept HA ASP- 55 - HD21 ASN 12 14.99 +/- 1.01 0.081% * 0.2901% (0.36 0.02 0.02) = 0.000% HB2 SER 27 - HD21 ASN 12 20.04 +/- 0.50 0.010% * 0.3996% (0.50 0.02 0.02) = 0.000% HA SER 95 - HD21 ASN 12 19.81 +/- 1.13 0.014% * 0.2708% (0.34 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 12 20.10 +/- 0.53 0.010% * 0.1795% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HD21 ASN 12 47.19 +/- 9.25 0.001% * 0.2708% (0.34 0.02 0.02) = 0.000% HA THR 111 - HD21 ASN 12 51.95 +/-10.71 0.001% * 0.1795% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 0.0197, residual support = 0.0197: QA GLY 86 - HD21 ASN 12 8.68 +/- 0.92 51.327% * 22.8220% (0.58 0.02 0.02) = 71.720% kept QA GLY 87 - HD21 ASN 12 9.73 +/- 0.84 26.162% * 8.8754% (0.22 0.02 0.02) = 14.216% kept HA GLU- 36 - HD21 ASN 12 10.30 +/- 0.85 21.419% * 9.7220% (0.25 0.02 0.02) = 12.749% kept HA2 GLY 76 - HD21 ASN 12 19.92 +/- 0.58 0.394% * 22.3701% (0.57 0.02 0.02) = 0.539% HD3 PRO 23 - HD21 ASN 12 20.25 +/- 0.41 0.351% * 22.8220% (0.58 0.02 0.02) = 0.490% HB3 SER 27 - HD21 ASN 12 20.27 +/- 0.57 0.348% * 13.3885% (0.34 0.02 0.02) = 0.285% Distance limit 5.50 A violated in 20 structures by 2.24 A, eliminated. Peak unassigned. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.35, residual support = 35.7: O HA ASN 12 - HN ALA 13 3.39 +/- 0.13 99.972% * 99.0065% (0.40 4.35 35.73) = 100.000% kept HA GLN 49 - HN ALA 13 13.32 +/- 0.25 0.028% * 0.9935% (0.87 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1712 (4.50, 8.42, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.614, support = 4.2, residual support = 20.7: O HA ALA 13 - HN ALA 13 2.87 +/- 0.05 66.237% * 22.0827% (0.55 3.52 23.17) = 52.906% kept HB THR 11 - HN ALA 13 3.26 +/- 0.09 31.100% * 38.6608% (0.66 5.08 15.46) = 43.489% kept HA THR 14 - HN ALA 13 4.97 +/- 0.18 2.602% * 38.3066% (0.97 3.47 46.36) = 3.605% kept HA THR 41 - HN ALA 13 9.87 +/- 0.68 0.046% * 0.0616% (0.27 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 13 12.66 +/- 0.60 0.009% * 0.2137% (0.93 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.12 +/- 0.45 0.001% * 0.1921% (0.84 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 17.51 +/- 0.89 0.001% * 0.1850% (0.81 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 13 15.32 +/- 0.52 0.003% * 0.0493% (0.22 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 23.12 +/- 1.94 0.000% * 0.2044% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 23.39 +/- 0.33 0.000% * 0.0438% (0.19 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1714 (0.87, 8.42, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.501, support = 2.21, residual support = 2.87: QG2 VAL 39 - HN ALA 13 3.89 +/- 0.34 81.323% * 12.1771% (0.27 1.30 3.26) = 52.161% kept QG2 THR 10 - HN ALA 13 5.61 +/- 0.34 10.766% * 84.2004% (0.75 3.21 2.44) = 47.747% kept QG2 VAL 38 - HN ALA 13 6.49 +/- 0.30 3.983% * 0.2075% (0.30 0.02 0.02) = 0.044% QG2 ILE 9 - HN ALA 13 6.89 +/- 0.53 3.045% * 0.2075% (0.30 0.02 0.02) = 0.033% QD1 ILE 9 - HN ALA 13 9.74 +/- 0.41 0.352% * 0.2764% (0.40 0.02 0.02) = 0.005% QD2 LEU 37 - HN ALA 13 10.85 +/- 0.50 0.177% * 0.5139% (0.74 0.02 0.02) = 0.005% QG1 VAL 84 - HN ALA 13 10.10 +/- 0.23 0.284% * 0.2294% (0.33 0.02 0.02) = 0.003% QD1 LEU 7 - HN ALA 13 14.31 +/- 0.47 0.036% * 0.6591% (0.95 0.02 0.02) = 0.001% QD1 LEU 50 - HN ALA 13 15.81 +/- 0.16 0.019% * 0.6591% (0.95 0.02 0.02) = 0.001% QD1 LEU 68 - HN ALA 13 16.24 +/- 0.30 0.016% * 0.4619% (0.66 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 13 49.26 +/-10.35 0.000% * 0.4078% (0.59 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.71, support = 2.15, residual support = 1.56: QG1 VAL 82 - HN ALA 13 5.37 +/- 0.64 55.535% * 60.3520% (0.92 1.62 1.13) = 67.028% kept QG2 THR 10 - HN ALA 13 5.61 +/- 0.34 43.422% * 37.9608% (0.29 3.21 2.44) = 32.964% kept QD1 ILE 79 - HN ALA 13 11.67 +/- 0.38 0.548% * 0.4139% (0.51 0.02 0.02) = 0.005% QD1 LEU 57 - HN ALA 13 12.44 +/- 0.66 0.368% * 0.4139% (0.51 0.02 0.02) = 0.003% QG2 VAL 73 - HN ALA 13 15.13 +/- 0.28 0.112% * 0.4454% (0.55 0.02 0.02) = 0.001% QG2 VAL 4 - HN ALA 13 21.29 +/- 0.29 0.015% * 0.4139% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 4.17, residual support = 13.1: HB2 ASN 12 - HN THR 14 5.63 +/- 0.09 98.667% * 99.1100% (0.75 4.17 13.06) = 99.995% kept HD2 ARG+ 47 - HN THR 14 12.39 +/- 1.06 1.012% * 0.3456% (0.54 0.02 0.02) = 0.004% HB2 PHE 91 - HN THR 14 16.07 +/- 1.11 0.204% * 0.3686% (0.58 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN THR 14 18.08 +/- 1.41 0.117% * 0.1758% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.13 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 4.17, residual support = 13.1: HB3 ASN 12 - HN THR 14 5.46 +/- 0.24 100.000% *100.0000% (0.86 4.17 13.06) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.08 A, kept. Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 1.91, residual support = 3.17: HA VAL 39 - HN ALA 13 5.32 +/- 0.36 82.530% * 79.6830% (0.81 1.96 3.26) = 96.977% kept HB THR 41 - HN ALA 13 7.34 +/- 0.75 13.879% * 14.6131% (0.74 0.39 0.02) = 2.991% kept HA VAL 38 - HN ALA 13 9.50 +/- 0.36 2.571% * 0.5131% (0.51 0.02 0.02) = 0.019% HB3 SER 45 - HN ALA 13 11.87 +/- 0.74 0.710% * 0.9731% (0.97 0.02 0.02) = 0.010% HA LYS+ 33 - HN ALA 13 14.27 +/- 0.45 0.227% * 0.5915% (0.59 0.02 0.02) = 0.002% QB SER 95 - HN ALA 13 18.44 +/- 0.82 0.052% * 0.7453% (0.74 0.02 0.02) = 0.001% HA LEU 68 - HN ALA 13 21.00 +/- 0.27 0.023% * 0.9731% (0.97 0.02 0.02) = 0.000% HB3 SER 67 - HN ALA 13 25.43 +/- 0.48 0.007% * 0.9666% (0.96 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 13 44.58 +/- 9.73 0.002% * 0.9412% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.299, support = 6.38, residual support = 148.8: HD2 PRO 17 - HN PHE 16 5.00 +/- 0.08 96.685% * 97.0683% (0.30 6.38 148.85) = 99.985% kept HA VAL 39 - HN PHE 16 9.09 +/- 0.63 2.929% * 0.4349% (0.43 0.02 0.02) = 0.014% HB THR 41 - HN PHE 16 13.25 +/- 0.96 0.316% * 0.4628% (0.45 0.02 0.02) = 0.002% HB3 SER 45 - HN PHE 16 18.81 +/- 0.93 0.036% * 0.2440% (0.24 0.02 0.02) = 0.000% QB SER 95 - HN PHE 16 22.98 +/- 0.71 0.011% * 0.4628% (0.45 0.02 0.02) = 0.000% HA LEU 68 - HN PHE 16 23.13 +/- 0.65 0.010% * 0.2440% (0.24 0.02 0.02) = 0.000% HA1 GLY 64 - HN PHE 16 23.75 +/- 0.65 0.009% * 0.1710% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - HN PHE 16 27.43 +/- 0.64 0.004% * 0.3041% (0.30 0.02 0.02) = 0.000% QB SER 103 - HN PHE 16 34.29 +/- 4.26 0.001% * 0.2638% (0.26 0.02 0.02) = 0.000% HA1 GLY 108 - HN PHE 16 48.02 +/-10.11 0.001% * 0.3444% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 6.38, residual support = 148.8: HD3 PRO 17 - HN PHE 16 4.67 +/- 0.10 99.992% * 98.2365% (0.11 6.38 148.85) = 100.000% kept HA2 GLY 25 - HN PHE 16 27.54 +/- 0.53 0.002% * 1.3792% (0.49 0.02 0.02) = 0.000% HA ALA 24 - HN PHE 16 24.00 +/- 0.62 0.006% * 0.3843% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 3.33, residual support = 52.6: HA PHE 16 - HN ASP- 15 4.69 +/- 0.10 98.712% * 99.4400% (0.20 3.33 52.60) = 99.993% kept HA PHE 16 - HN ALA 13 9.70 +/- 0.27 1.288% * 0.5600% (0.18 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HB3 ASN 12 - HN GLU- 19 15.89 +/- 0.19 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.39 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 12 chemical-shift based assignments, quality = 0.793, support = 5.01, residual support = 74.2: HB2 LYS+ 20 - HN GLU- 19 5.29 +/- 0.24 57.687% * 48.4272% (0.84 4.67 74.22) = 61.240% kept HG2 LYS+ 20 - HN GLU- 19 5.77 +/- 0.26 35.287% * 50.0924% (0.73 5.55 74.22) = 38.748% kept QG2 THR 10 - HN GLU- 19 8.76 +/- 0.49 2.907% * 0.0774% (0.31 0.02 0.02) = 0.005% HB3 LEU 35 - HN GLU- 19 11.59 +/- 0.52 0.538% * 0.2479% (1.00 0.02 0.02) = 0.003% HB3 LEU 7 - HN GLU- 19 9.74 +/- 0.21 1.463% * 0.0691% (0.28 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN GLU- 19 9.36 +/- 0.52 1.984% * 0.0492% (0.20 0.02 4.56) = 0.002% HB3 LEU 28 - HN GLU- 19 18.39 +/- 0.98 0.034% * 0.2075% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN GLU- 19 18.72 +/- 0.54 0.029% * 0.1990% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 19 17.82 +/- 0.34 0.039% * 0.1406% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 19 18.68 +/- 0.75 0.030% * 0.1209% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 19 41.14 +/- 9.09 0.002% * 0.1209% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 19 67.54 +/-13.47 0.000% * 0.2479% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.12, residual support = 102.1: O HB3 GLU- 19 - HN GLU- 19 2.66 +/- 0.28 99.990% * 99.0859% (0.80 7.12 102.09) = 100.000% kept HB2 MET 46 - HN GLU- 19 15.92 +/- 0.46 0.003% * 0.1968% (0.57 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 19 15.33 +/- 0.65 0.004% * 0.0967% (0.28 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 19 18.72 +/- 0.31 0.001% * 0.3445% (0.99 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 16.51 +/- 0.14 0.002% * 0.0967% (0.28 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 19.98 +/- 0.44 0.001% * 0.1186% (0.34 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 19 24.04 +/- 0.93 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.604, support = 6.07, residual support = 63.0: QB MET 18 - HN GLU- 19 3.22 +/- 0.25 60.214% * 37.6811% (0.61 5.81 46.23) = 61.079% kept O HB2 GLU- 19 - HN GLU- 19 3.65 +/- 0.06 29.309% * 43.1094% (0.57 7.12 102.09) = 34.013% kept HB ILE 9 - HN GLU- 19 4.36 +/- 0.34 10.338% * 17.6366% (0.84 1.97 0.02) = 4.908% kept HB ILE 79 - HN GLU- 19 9.67 +/- 0.43 0.083% * 0.1635% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 19 10.84 +/- 0.57 0.043% * 0.2023% (0.95 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 19 15.54 +/- 0.59 0.005% * 0.2097% (0.98 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 19 15.82 +/- 0.25 0.004% * 0.0959% (0.45 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 19 19.85 +/- 0.56 0.001% * 0.2120% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 19 17.90 +/- 0.30 0.002% * 0.0476% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 19 26.67 +/- 2.96 0.000% * 0.1635% (0.76 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 19 23.97 +/- 2.45 0.000% * 0.0803% (0.38 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 19 30.74 +/- 3.88 0.000% * 0.1553% (0.73 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 19 28.10 +/- 2.01 0.000% * 0.0959% (0.45 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 19 57.52 +/-12.62 0.000% * 0.1469% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1726 (1.67, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.554, support = 1.37, residual support = 17.2: HB2 LEU 7 - HN LYS+ 20 4.96 +/- 0.24 87.839% * 31.2967% (0.51 1.22 17.22) = 77.314% kept HG LEU 7 - HN LYS+ 20 7.00 +/- 0.41 12.144% * 66.4211% (0.70 1.88 17.22) = 22.686% kept QD LYS+ 99 - HN LYS+ 20 25.01 +/- 3.21 0.008% * 0.8715% (0.87 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 20 23.18 +/- 1.44 0.009% * 0.1702% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 20 60.63 +/-12.33 0.000% * 0.7781% (0.78 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 20 64.61 +/-12.04 0.000% * 0.2702% (0.27 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 20 67.91 +/-12.79 0.000% * 0.1923% (0.19 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.03 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.921, support = 3.41, residual support = 7.33: QG MET 18 - HN LYS+ 20 6.40 +/- 0.74 51.683% * 91.5853% (0.97 3.51 7.70) = 94.367% kept HB3 ASP- 6 - HN LYS+ 20 6.69 +/- 0.51 39.473% * 7.0836% (0.15 1.76 1.16) = 5.574% kept HB3 TYR 5 - HN LYS+ 20 9.08 +/- 0.25 5.537% * 0.3995% (0.74 0.02 0.02) = 0.044% HB3 HIS 80 - HN LYS+ 20 11.30 +/- 0.21 1.470% * 0.2750% (0.51 0.02 0.02) = 0.008% HB3 ASP- 75 - HN LYS+ 20 11.07 +/- 0.60 1.767% * 0.1783% (0.33 0.02 0.02) = 0.006% HB3 ASP- 93 - HN LYS+ 20 21.74 +/- 1.38 0.031% * 0.3170% (0.59 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 20 20.72 +/- 0.42 0.039% * 0.1613% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.19 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.577, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 20 18.56 +/- 0.93 26.823% * 35.6518% (0.81 0.02 0.02) = 51.337% kept HE3 LYS+ 33 - HN LYS+ 20 16.73 +/- 0.40 49.018% * 11.8674% (0.27 0.02 0.02) = 31.228% kept HB2 ASP- 54 - HN LYS+ 20 19.18 +/- 0.57 21.990% * 10.6431% (0.24 0.02 0.02) = 12.564% kept HB3 TYR 100 - HN LYS+ 20 29.25 +/- 3.42 2.169% * 41.8377% (0.95 0.02 0.02) = 4.871% kept Distance limit 5.50 A violated in 20 structures by 9.35 A, eliminated. Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 1.06, residual support = 1.16: HB2 ASP- 6 - HN LYS+ 20 5.65 +/- 0.10 99.481% * 97.4746% (0.70 1.06 1.16) = 99.997% kept QB ASN 88 - HN LYS+ 20 18.23 +/- 0.98 0.095% * 1.7393% (0.67 0.02 0.02) = 0.002% HG2 GLU- 36 - HN LYS+ 20 15.07 +/- 0.38 0.282% * 0.3427% (0.13 0.02 0.02) = 0.001% HB3 ASN 12 - HN LYS+ 20 16.89 +/- 0.36 0.142% * 0.4434% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.15 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 4.14, residual support = 25.6: QD1 LEU 7 - HN LYS+ 21 5.58 +/- 0.61 35.791% * 77.0372% (0.74 4.56 34.42) = 73.674% kept QD1 ILE 9 - HN LYS+ 21 5.26 +/- 0.30 46.276% * 21.2203% (0.31 2.99 0.94) = 26.239% kept QD1 LEU 68 - HN LYS+ 21 7.22 +/- 0.15 6.906% * 0.2369% (0.52 0.02 0.02) = 0.044% QG2 ILE 9 - HN LYS+ 21 7.66 +/- 0.35 5.474% * 0.1064% (0.23 0.02 0.94) = 0.016% QD2 LEU 37 - HN LYS+ 21 8.85 +/- 0.56 2.205% * 0.2635% (0.58 0.02 0.02) = 0.016% QG2 VAL 38 - HN LYS+ 21 8.53 +/- 0.41 2.609% * 0.1064% (0.23 0.02 0.02) = 0.007% QD1 LEU 50 - HN LYS+ 21 12.50 +/- 0.35 0.258% * 0.3380% (0.74 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.29 0.296% * 0.2687% (0.59 0.02 0.02) = 0.002% QG2 VAL 39 - HN LYS+ 21 13.57 +/- 0.34 0.160% * 0.0959% (0.21 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 21 18.49 +/- 0.35 0.025% * 0.1176% (0.26 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 21 45.77 +/- 9.34 0.000% * 0.2091% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1731 (0.64, 7.55, 120.06 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 4.97, residual support = 57.2: QG1 VAL 4 - HN LYS+ 21 5.17 +/- 0.14 92.906% * 98.9064% (0.58 4.97 57.17) = 99.976% kept QD1 LEU 31 - HN LYS+ 21 8.78 +/- 0.41 4.061% * 0.3367% (0.49 0.02 0.02) = 0.015% QD1 ILE 48 - HN LYS+ 21 10.98 +/- 0.40 1.038% * 0.4168% (0.60 0.02 0.02) = 0.005% QB ALA 24 - HN LYS+ 21 10.32 +/- 0.09 1.474% * 0.2334% (0.34 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.29 0.521% * 0.1067% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (1.84, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 2.32, residual support = 9.25: HG2 LYS+ 32 - HN ASN 29 4.44 +/- 0.31 80.780% * 78.8898% (0.99 2.38 9.25) = 95.298% kept QB LYS+ 32 - HN ASN 29 5.79 +/- 0.25 17.111% * 18.3242% (0.56 0.97 9.25) = 4.689% kept HG LEU 35 - HN ASN 29 10.15 +/- 0.51 0.621% * 0.4586% (0.68 0.02 0.02) = 0.004% HB2 LEU 35 - HN ASN 29 10.55 +/- 1.02 0.538% * 0.4586% (0.68 0.02 0.02) = 0.004% HB3 MET 46 - HN ASN 29 9.81 +/- 0.44 0.717% * 0.3249% (0.48 0.02 0.02) = 0.003% HB2 LEU 50 - HN ASN 29 13.39 +/- 0.26 0.114% * 0.6661% (0.99 0.02 0.02) = 0.001% HB VAL 82 - HN ASN 29 15.11 +/- 1.01 0.060% * 0.3780% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 29 15.12 +/- 0.45 0.056% * 0.1486% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 29 23.56 +/- 1.06 0.004% * 0.3512% (0.52 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 2.13, residual support = 2.32: HG2 MET 26 - HN LEU 28 5.23 +/- 0.57 27.862% * 69.1877% (0.52 2.29 1.45) = 71.291% kept HB2 ASP- 30 - HN LEU 28 5.17 +/- 0.26 27.000% * 23.0348% (0.19 2.09 2.98) = 23.001% kept HB2 ASP- 63 - HN LEU 28 4.86 +/- 0.50 41.450% * 3.6901% (0.19 0.34 10.67) = 5.656% kept HE2 LYS+ 33 - HN LEU 28 9.10 +/- 0.62 0.995% * 0.7896% (0.67 0.02 0.02) = 0.029% HB2 ASP- 70 - HN LEU 28 7.80 +/- 0.57 2.622% * 0.2200% (0.19 0.02 0.02) = 0.021% HB2 PHE 51 - HN LEU 28 15.45 +/- 0.29 0.038% * 0.7486% (0.64 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN LEU 28 16.59 +/- 0.91 0.026% * 0.7896% (0.67 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 28 22.47 +/- 0.30 0.004% * 0.5120% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 28 25.14 +/- 0.70 0.002% * 0.2970% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 28 35.62 +/- 5.45 0.000% * 0.7305% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (0.85, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 3.0, residual support = 3.17: QD1 LEU 68 - HN SER 27 5.34 +/- 0.24 78.706% * 94.7349% (0.67 3.00 3.18) = 99.898% kept HG LEU 71 - HN SER 27 7.72 +/- 0.25 9.151% * 0.2889% (0.31 0.02 0.02) = 0.035% QD1 LEU 7 - HN SER 27 8.40 +/- 0.37 5.296% * 0.2889% (0.31 0.02 0.02) = 0.020% QG2 ILE 79 - HN SER 27 9.50 +/- 0.37 2.514% * 0.3908% (0.42 0.02 0.02) = 0.013% QD1 ILE 9 - HN SER 27 10.66 +/- 0.57 1.284% * 0.6218% (0.66 0.02 0.02) = 0.011% QD2 LEU 37 - HN SER 27 10.82 +/- 0.98 1.235% * 0.6095% (0.65 0.02 0.02) = 0.010% QD1 LEU 50 - HN SER 27 11.51 +/- 0.41 0.806% * 0.4426% (0.47 0.02 0.02) = 0.005% QG2 ILE 9 - HN SER 27 12.88 +/- 0.66 0.416% * 0.5778% (0.62 0.02 0.02) = 0.003% QG2 VAL 84 - HN SER 27 14.36 +/- 0.52 0.217% * 0.4168% (0.44 0.02 0.02) = 0.001% QG2 VAL 39 - HN SER 27 15.20 +/- 0.37 0.149% * 0.5589% (0.60 0.02 0.02) = 0.001% QG1 VAL 84 - HN SER 27 15.38 +/- 0.49 0.140% * 0.5948% (0.63 0.02 0.02) = 0.001% QG2 THR 10 - HN SER 27 16.65 +/- 0.49 0.086% * 0.4743% (0.51 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.59, support = 0.02, residual support = 0.02: QB ALA 24 - HN SER 27 8.22 +/- 0.09 38.229% * 39.0475% (0.68 0.02 0.02) = 57.677% kept QG1 VAL 4 - HN SER 27 9.20 +/- 0.31 19.584% * 36.3672% (0.63 0.02 0.02) = 27.518% kept QD1 LEU 35 - HN SER 27 8.71 +/- 0.37 26.997% * 9.8235% (0.17 0.02 0.02) = 10.247% kept QD1 ILE 48 - HN SER 27 9.69 +/- 0.55 14.636% * 7.7964% (0.14 0.02 0.02) = 4.409% kept QG2 THR 10 - HN SER 27 16.65 +/- 0.49 0.555% * 6.9653% (0.12 0.02 0.02) = 0.149% Distance limit 5.50 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 3.82, residual support = 54.4: HB3 LEU 68 - HN MET 26 5.21 +/- 0.40 91.737% * 95.8568% (0.49 3.82 54.40) = 99.947% kept QG2 THR 2 - HN MET 26 8.88 +/- 0.88 5.706% * 0.6000% (0.59 0.02 0.02) = 0.039% HB3 LYS+ 20 - HN MET 26 11.18 +/- 0.17 0.995% * 0.6675% (0.65 0.02 0.02) = 0.008% HG3 LYS+ 32 - HN MET 26 11.31 +/- 0.50 0.968% * 0.2596% (0.25 0.02 0.16) = 0.003% HG3 LYS+ 20 - HN MET 26 14.00 +/- 0.20 0.257% * 0.5023% (0.49 0.02 0.02) = 0.001% QG2 THR 11 - HN MET 26 15.76 +/- 0.24 0.127% * 0.4195% (0.41 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 26 17.01 +/- 0.22 0.081% * 0.6144% (0.60 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN MET 26 16.98 +/- 0.50 0.081% * 0.5023% (0.49 0.02 0.02) = 0.000% QG2 THR 14 - HN MET 26 18.66 +/- 1.11 0.048% * 0.5777% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.73, support = 2.93, residual support = 5.75: HB3 LYS+ 69 - HN GLY 25 5.77 +/- 0.50 67.329% * 74.8783% (0.77 3.01 5.76) = 90.637% kept QD LYS+ 69 - HN GLY 25 7.10 +/- 0.83 23.404% * 22.0948% (0.32 2.17 5.76) = 9.297% kept HG2 LYS+ 66 - HN GLY 25 9.81 +/- 0.42 2.546% * 0.5847% (0.91 0.02 0.02) = 0.027% QD LYS+ 21 - HN GLY 25 8.78 +/- 0.48 5.016% * 0.2904% (0.45 0.02 0.02) = 0.026% HG LEU 61 - HN GLY 25 12.44 +/- 0.91 0.647% * 0.5507% (0.85 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN GLY 25 13.16 +/- 0.68 0.458% * 0.5507% (0.85 0.02 0.02) = 0.005% QD LYS+ 32 - HN GLY 25 12.87 +/- 0.51 0.509% * 0.1659% (0.26 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN GLY 25 17.05 +/- 0.27 0.090% * 0.4068% (0.63 0.02 0.02) = 0.001% QD LYS+ 118 - HN GLY 25 59.51 +/-11.53 0.000% * 0.4777% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 6.26, residual support = 23.5: HB3 LEU 68 - HN GLY 25 5.38 +/- 0.60 78.500% * 85.7832% (0.67 6.46 24.36) = 96.436% kept QG2 THR 2 - HN GLY 25 7.36 +/- 0.96 20.134% * 12.3434% (0.80 0.78 0.02) = 3.559% kept HB3 LYS+ 20 - HN GLY 25 12.19 +/- 0.22 0.590% * 0.3529% (0.89 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN GLY 25 13.20 +/- 0.52 0.373% * 0.1373% (0.35 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLY 25 14.99 +/- 0.20 0.169% * 0.2656% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 25 17.91 +/- 0.20 0.058% * 0.3248% (0.82 0.02 0.02) = 0.000% QG2 THR 11 - HN GLY 25 16.96 +/- 0.26 0.081% * 0.2218% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLY 25 17.70 +/- 0.48 0.063% * 0.2656% (0.67 0.02 0.02) = 0.000% QG2 THR 14 - HN GLY 25 19.79 +/- 1.11 0.033% * 0.3055% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1739 (1.34, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.715, support = 0.0188, residual support = 0.0188: HB3 LEU 28 - HN GLY 25 11.37 +/- 0.63 28.662% * 12.7713% (0.92 0.02 0.02) = 45.776% kept HB3 LEU 7 - HN GLY 25 12.08 +/- 0.17 18.718% * 7.2466% (0.52 0.02 0.02) = 16.963% kept HB2 LYS+ 20 - HN GLY 25 13.60 +/- 0.32 9.276% * 12.7713% (0.92 0.02 0.02) = 14.814% kept HG LEU 28 - HN GLY 25 11.69 +/- 1.11 26.042% * 2.2416% (0.16 0.02 0.02) = 7.300% kept HB3 LEU 35 - HN GLY 25 15.82 +/- 0.58 3.763% * 10.6912% (0.77 0.02 0.02) = 5.031% kept HG2 LYS+ 20 - HN GLY 25 14.39 +/- 0.33 6.537% * 5.2621% (0.38 0.02 0.02) = 4.302% kept HB3 LYS+ 58 - HN GLY 25 17.05 +/- 0.27 2.378% * 7.8381% (0.57 0.02 0.02) = 2.331% HG3 LYS+ 58 - HN GLY 25 17.56 +/- 0.51 2.014% * 6.2303% (0.45 0.02 0.02) = 1.569% HG3 ARG+ 47 - HN GLY 25 20.61 +/- 0.70 0.771% * 10.2492% (0.74 0.02 0.02) = 0.988% QG2 THR 10 - HN GLY 25 17.91 +/- 0.20 1.766% * 3.7578% (0.27 0.02 0.02) = 0.830% QG LYS+ 109 - HN GLY 25 36.05 +/- 8.19 0.073% * 10.2492% (0.74 0.02 0.02) = 0.094% QG LYS+ 120 - HN GLY 25 64.42 +/-11.63 0.002% * 10.6912% (0.77 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 3.73 A, eliminated. Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.875, support = 7.63, residual support = 24.4: QD1 LEU 68 - HN GLY 25 4.22 +/- 0.18 94.038% * 98.0586% (0.88 7.64 24.36) = 99.989% kept QD1 LEU 7 - HN GLY 25 7.25 +/- 0.15 3.773% * 0.2075% (0.71 0.02 0.02) = 0.008% QD1 LEU 50 - HN GLY 25 10.89 +/- 0.36 0.337% * 0.2568% (0.88 0.02 0.02) = 0.001% HG LEU 71 - HN GLY 25 8.88 +/- 0.18 1.135% * 0.0537% (0.18 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 25 11.46 +/- 0.27 0.244% * 0.1972% (0.67 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 25 11.18 +/- 0.23 0.283% * 0.0838% (0.29 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 25 13.94 +/- 0.69 0.077% * 0.2661% (0.91 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 25 14.51 +/- 0.43 0.060% * 0.1647% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 17.91 +/- 0.20 0.017% * 0.2058% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 25 18.60 +/- 0.37 0.013% * 0.1537% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLY 25 19.84 +/- 0.37 0.009% * 0.1756% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLY 25 18.40 +/- 0.45 0.014% * 0.0926% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 25 44.43 +/- 9.16 0.000% * 0.0838% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (0.87, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 3.89, residual support = 46.0: QD1 LEU 68 - HN ALA 24 4.21 +/- 0.28 91.270% * 95.8689% (0.39 3.89 46.07) = 99.932% kept QD1 LEU 7 - HN ALA 24 6.41 +/- 0.21 7.803% * 0.7033% (0.56 0.02 0.02) = 0.063% QD1 LEU 50 - HN ALA 24 10.38 +/- 0.38 0.433% * 0.7033% (0.56 0.02 0.02) = 0.003% QD1 ILE 9 - HN ALA 24 11.02 +/- 0.32 0.298% * 0.2950% (0.24 0.02 0.02) = 0.001% QD2 LEU 37 - HN ALA 24 14.52 +/- 0.64 0.059% * 0.5483% (0.44 0.02 0.02) = 0.000% QG2 ILE 9 - HN ALA 24 14.26 +/- 0.42 0.063% * 0.2214% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.40 +/- 0.15 0.019% * 0.5590% (0.45 0.02 0.02) = 0.000% QG2 VAL 38 - HN ALA 24 15.64 +/- 0.39 0.037% * 0.2214% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN ALA 24 18.97 +/- 0.40 0.011% * 0.1995% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ALA 24 20.79 +/- 0.30 0.007% * 0.2447% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 24 45.61 +/- 9.58 0.000% * 0.4352% (0.35 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.559, support = 2.53, residual support = 39.5: HB3 LYS+ 69 - HN ALA 24 5.50 +/- 0.58 68.300% * 74.2713% (0.57 2.63 39.52) = 92.883% kept QD LYS+ 69 - HN ALA 24 7.32 +/- 0.71 16.568% * 23.3093% (0.37 1.27 39.52) = 7.071% kept QD LYS+ 21 - HN ALA 24 7.22 +/- 0.44 12.892% * 0.1262% (0.13 0.02 0.02) = 0.030% HG2 LYS+ 66 - HN ALA 24 11.41 +/- 0.39 0.782% * 0.4334% (0.44 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN ALA 24 12.84 +/- 0.63 0.411% * 0.5620% (0.57 0.02 0.02) = 0.004% HG LEU 61 - HN ALA 24 12.98 +/- 0.83 0.383% * 0.5620% (0.57 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN ALA 24 12.11 +/- 0.58 0.575% * 0.0993% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 24 16.42 +/- 0.30 0.089% * 0.3605% (0.37 0.02 0.02) = 0.001% QD LYS+ 118 - HN ALA 24 60.59 +/-12.06 0.000% * 0.2760% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1743 (2.21, 8.00, 125.97 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 4.41, residual support = 39.8: HG2 GLU- 3 - HN ALA 24 4.43 +/- 1.01 46.173% * 22.8879% (0.30 4.64 45.72) = 52.022% kept HB2 LEU 68 - HN ALA 24 5.02 +/- 0.77 25.410% * 14.9111% (0.20 4.67 46.07) = 18.651% kept HG2 PRO 23 - HN ALA 24 5.53 +/- 0.05 9.884% * 33.7881% (0.50 4.16 14.90) = 16.439% kept HG LEU 68 - HN ALA 24 5.93 +/- 0.94 10.400% * 16.0194% (0.26 3.81 46.07) = 8.201% kept HB2 MET 26 - HN ALA 24 5.87 +/- 0.37 8.086% * 11.7758% (0.26 2.80 25.82) = 4.687% kept HG3 GLU- 19 - HN ALA 24 16.16 +/- 0.34 0.016% * 0.0639% (0.20 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ALA 24 21.09 +/- 0.75 0.003% * 0.1837% (0.56 0.02 0.02) = 0.000% HG2 GLN 49 - HN ALA 24 19.46 +/- 0.24 0.005% * 0.1212% (0.37 0.02 0.02) = 0.000% QG GLU- 98 - HN ALA 24 19.70 +/- 3.90 0.009% * 0.0371% (0.11 0.02 0.02) = 0.000% QG GLU- 101 - HN ALA 24 22.90 +/- 5.06 0.006% * 0.0467% (0.14 0.02 0.02) = 0.000% QG GLU- 94 - HN ALA 24 20.98 +/- 0.65 0.003% * 0.0521% (0.16 0.02 0.02) = 0.000% QG GLU- 89 - HN ALA 24 23.45 +/- 0.66 0.002% * 0.0840% (0.26 0.02 0.02) = 0.000% HG2 MET 46 - HN ALA 24 20.44 +/- 0.63 0.004% * 0.0289% (0.09 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 3.25, residual support = 25.6: HA1 GLY 25 - HN ALA 24 5.13 +/- 0.05 99.803% * 98.1735% (0.53 3.25 25.55) = 100.000% kept HA LYS+ 34 - HN ALA 24 14.94 +/- 0.26 0.164% * 0.0885% (0.08 0.02 0.02) = 0.000% HA THR 106 - HN ALA 24 35.67 +/- 8.64 0.011% * 0.5460% (0.48 0.02 0.02) = 0.000% HB2 SER 45 - HN ALA 24 24.88 +/- 0.32 0.008% * 0.4229% (0.37 0.02 0.02) = 0.000% HB THR 106 - HN ALA 24 35.66 +/- 9.01 0.013% * 0.2230% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN ALA 24 71.64 +/-13.68 0.000% * 0.5460% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.522, support = 0.0198, residual support = 0.0198: HA ASP- 52 - HN TYR 22 14.05 +/- 0.29 78.426% * 47.2731% (0.56 0.02 0.02) = 85.707% kept HA ASP- 63 - HN TYR 22 17.76 +/- 0.36 19.354% * 29.2518% (0.34 0.02 0.02) = 13.088% kept HA ASN 88 - HN TYR 22 25.55 +/- 0.84 2.221% * 23.4751% (0.28 0.02 0.02) = 1.205% Distance limit 5.50 A violated in 20 structures by 8.04 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.538, support = 4.08, residual support = 94.4: HA PRO 23 - HN TYR 22 4.85 +/- 0.11 80.885% * 50.8767% (0.56 3.98 104.61) = 82.109% kept HA LYS+ 20 - HN TYR 22 6.21 +/- 0.12 18.779% * 47.7466% (0.45 4.57 47.81) = 17.890% kept HB THR 11 - HN TYR 22 16.39 +/- 0.35 0.055% * 0.1994% (0.43 0.02 0.02) = 0.000% HB THR 10 - HN TYR 22 13.25 +/- 0.27 0.199% * 0.0353% (0.08 0.02 0.02) = 0.000% HA THR 41 - HN TYR 22 21.17 +/- 0.37 0.012% * 0.2609% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 22 21.05 +/- 0.42 0.012% * 0.1994% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 22 20.95 +/- 0.52 0.013% * 0.1583% (0.34 0.02 0.02) = 0.000% HA MET 96 - HN TYR 22 21.23 +/- 1.69 0.013% * 0.1270% (0.28 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 22 23.59 +/- 1.65 0.007% * 0.1895% (0.41 0.02 0.02) = 0.000% HA THR 14 - HN TYR 22 20.61 +/- 0.38 0.014% * 0.0805% (0.18 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 22 25.87 +/- 3.95 0.006% * 0.0805% (0.18 0.02 0.02) = 0.000% HA ASP- 90 - HN TYR 22 24.65 +/- 1.07 0.005% * 0.0457% (0.10 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1747 (4.36, 8.54, 121.66 ppm): 10 chemical-shift based assignments, quality = 0.509, support = 4.29, residual support = 32.2: HA VAL 4 - HN TYR 22 4.91 +/- 0.24 97.117% * 97.9662% (0.51 4.29 32.22) = 99.993% kept HB2 SER 67 - HN TYR 22 11.35 +/- 0.41 0.684% * 0.4917% (0.55 0.02 0.02) = 0.004% HA LYS+ 69 - HN TYR 22 10.39 +/- 0.17 1.126% * 0.1270% (0.14 0.02 0.02) = 0.002% HA ASP- 30 - HN TYR 22 11.94 +/- 0.23 0.496% * 0.1008% (0.11 0.02 0.02) = 0.001% HA ASN 29 - HN TYR 22 14.03 +/- 0.28 0.188% * 0.1912% (0.21 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 22 16.50 +/- 0.26 0.071% * 0.3893% (0.43 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 22 15.25 +/- 0.18 0.113% * 0.1572% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 22 17.67 +/- 0.28 0.047% * 0.2884% (0.32 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 22 14.44 +/- 0.15 0.156% * 0.0786% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 22 44.74 +/-10.48 0.001% * 0.2094% (0.23 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.57, residual support = 104.6: HD2 PRO 23 - HN TYR 22 4.61 +/- 0.08 99.971% * 99.6241% (0.55 6.57 104.61) = 100.000% kept HA1 GLY 40 - HN TYR 22 19.56 +/- 0.44 0.017% * 0.1652% (0.30 0.02 0.02) = 0.000% HB THR 106 - HN TYR 22 36.47 +/- 8.53 0.011% * 0.0699% (0.13 0.02 0.02) = 0.000% HA VAL 114 - HN TYR 22 55.03 +/-11.78 0.000% * 0.1408% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 2.45, residual support = 20.5: HB2 TYR 5 - HN TYR 22 4.75 +/- 0.31 75.203% * 55.1482% (0.32 2.41 23.47) = 79.325% kept HB2 ASP- 6 - HN TYR 22 5.76 +/- 0.23 24.742% * 43.6866% (0.23 2.63 9.09) = 20.674% kept HG2 GLU- 36 - HN TYR 22 16.44 +/- 0.38 0.044% * 0.8023% (0.56 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 22 21.00 +/- 1.08 0.011% * 0.3629% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 2.54, residual support = 22.8: HB3 TYR 5 - HN TYR 22 3.81 +/- 0.22 93.114% * 51.9734% (0.54 2.52 23.47) = 95.641% kept HB3 ASP- 6 - HN TYR 22 6.34 +/- 0.20 4.780% * 45.9740% (0.39 3.06 9.09) = 4.343% kept HB3 ASP- 75 - HN TYR 22 7.41 +/- 0.54 1.874% * 0.4033% (0.52 0.02 0.02) = 0.015% QG MET 18 - HN TYR 22 11.66 +/- 0.76 0.135% * 0.2299% (0.30 0.02 0.02) = 0.001% HB3 HIS 80 - HN TYR 22 14.29 +/- 0.30 0.035% * 0.4359% (0.57 0.02 0.02) = 0.000% QB ASN 29 - HN TYR 22 13.45 +/- 0.42 0.051% * 0.2650% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 22 23.09 +/- 4.02 0.007% * 0.2826% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 22 20.75 +/- 1.22 0.004% * 0.4359% (0.57 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.537, support = 5.09, residual support = 47.8: HB3 LYS+ 20 - HN TYR 22 5.59 +/- 0.27 69.261% * 74.9747% (0.55 5.14 47.81) = 96.731% kept HG3 LYS+ 20 - HN TYR 22 8.15 +/- 0.19 7.206% * 23.4354% (0.23 3.77 47.81) = 3.146% kept HB3 LEU 68 - HN TYR 22 7.03 +/- 0.19 17.671% * 0.2916% (0.55 0.02 3.81) = 0.096% QG2 THR 2 - HN TYR 22 9.83 +/- 1.07 3.345% * 0.3021% (0.57 0.02 0.02) = 0.019% HG3 ARG+ 78 - HN TYR 22 12.13 +/- 0.70 0.716% * 0.2916% (0.55 0.02 0.02) = 0.004% QG2 THR 10 - HN TYR 22 13.08 +/- 0.26 0.427% * 0.2632% (0.49 0.02 0.02) = 0.002% QG2 THR 14 - HN TYR 22 14.66 +/- 1.06 0.235% * 0.3015% (0.57 0.02 0.02) = 0.001% QG2 THR 11 - HN TYR 22 12.29 +/- 0.26 0.624% * 0.0933% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN TYR 22 12.70 +/- 0.38 0.514% * 0.0466% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.11 A, kept. Peak 1752 (0.99, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.559, support = 4.49, residual support = 76.1: QG1 VAL 38 - HN LEU 37 4.34 +/- 0.42 46.038% * 38.8782% (0.53 5.59 114.87) = 66.098% kept QG1 VAL 43 - HN LEU 37 4.56 +/- 0.68 37.642% * 14.1727% (0.64 1.68 0.71) = 19.701% kept QG2 VAL 43 - HN LEU 37 5.50 +/- 0.48 10.761% * 24.7086% (0.49 3.82 0.71) = 9.819% kept QG2 THR 41 - HN LEU 37 6.25 +/- 0.58 5.427% * 21.8616% (0.86 1.93 0.15) = 4.381% kept QG2 THR 10 - HN LEU 37 11.95 +/- 0.62 0.098% * 0.2437% (0.92 0.02 0.02) = 0.001% QG2 THR 62 - HN LEU 37 14.48 +/- 0.60 0.030% * 0.0430% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 37 27.21 +/- 6.66 0.005% * 0.0922% (0.35 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 8.01, residual support = 82.5: QD1 LEU 35 - HN GLU- 36 4.52 +/- 0.31 99.144% * 99.6320% (0.39 8.01 82.47) = 99.997% kept QD2 LEU 68 - HN GLU- 36 10.14 +/- 0.32 0.856% * 0.3680% (0.57 0.02 0.02) = 0.003% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1754 (0.91, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 1.85, residual support = 27.7: QG1 VAL 39 - HN LEU 35 4.91 +/- 0.25 56.881% * 56.1678% (0.98 1.96 29.86) = 78.519% kept QG2 VAL 38 - HN LEU 35 5.83 +/- 0.37 21.229% * 24.1841% (0.49 1.70 33.40) = 12.617% kept QD1 LEU 37 - HN LEU 35 5.88 +/- 0.30 20.145% * 17.8554% (0.57 1.08 0.10) = 8.840% kept QG1 VAL 73 - HN LEU 35 9.72 +/- 0.28 0.974% * 0.5741% (0.98 0.02 0.02) = 0.014% QG2 THR 10 - HN LEU 35 10.54 +/- 0.47 0.618% * 0.5141% (0.88 0.02 4.36) = 0.008% QG1 VAL 97 - HN LEU 35 14.36 +/- 2.09 0.153% * 0.5741% (0.98 0.02 0.02) = 0.002% QG1 VAL 114 - HN LEU 35 43.94 +/- 7.58 0.000% * 0.1304% (0.22 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.666, support = 4.82, residual support = 7.28: QG2 VAL 43 - HN LEU 35 4.31 +/- 0.33 34.570% * 66.2925% (0.84 5.29 6.20) = 63.948% kept QG1 VAL 43 - HN LEU 35 4.18 +/- 1.18 48.593% * 23.6493% (0.38 4.20 6.20) = 32.067% kept QG1 VAL 38 - HN LEU 35 4.95 +/- 0.41 15.105% * 9.4191% (0.28 2.26 33.40) = 3.970% kept QG2 THR 41 - HN LEU 35 7.14 +/- 0.36 1.588% * 0.2972% (0.99 0.02 0.02) = 0.013% QG2 THR 10 - HN LEU 35 10.54 +/- 0.47 0.140% * 0.2957% (0.99 0.02 4.36) = 0.001% QG2 THR 106 - HN LEU 35 27.93 +/- 6.07 0.004% * 0.0463% (0.15 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1756 (1.34, 8.06, 118.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 9.08, residual support = 241.0: O HB3 LEU 35 - HN LEU 35 2.80 +/- 0.52 98.460% * 98.1936% (0.84 9.08 240.98) = 99.998% kept HG2 LYS+ 20 - HN LEU 35 6.75 +/- 0.27 0.834% * 0.1064% (0.41 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LEU 35 7.84 +/- 0.29 0.326% * 0.2583% (1.00 0.02 0.02) = 0.001% HB3 LEU 28 - HN LEU 35 9.42 +/- 0.87 0.141% * 0.2583% (1.00 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 35 10.82 +/- 0.41 0.044% * 0.1466% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 35 12.19 +/- 0.51 0.025% * 0.2073% (0.80 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 35 9.76 +/- 0.80 0.105% * 0.0453% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 35 10.54 +/- 0.47 0.059% * 0.0760% (0.29 0.02 4.36) = 0.000% HB3 LYS+ 58 - HN LEU 35 16.58 +/- 0.33 0.004% * 0.1585% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 35 18.46 +/- 0.44 0.002% * 0.1260% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 35 34.96 +/- 7.01 0.000% * 0.2073% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 63.74 +/-10.16 0.000% * 0.2162% (0.84 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.463, support = 7.52, residual support = 98.1: HD3 LYS+ 34 - HN LEU 35 4.75 +/- 0.17 59.859% * 53.1454% (0.49 7.49 98.09) = 68.732% kept HG2 LYS+ 34 - HN LEU 35 5.28 +/- 0.16 31.781% * 45.4810% (0.41 7.59 98.09) = 31.229% kept HB3 LEU 37 - HN LEU 35 7.50 +/- 0.21 3.967% * 0.2613% (0.90 0.02 0.10) = 0.022% HD3 LYS+ 33 - HN LEU 35 7.73 +/- 0.33 3.558% * 0.1885% (0.65 0.02 11.43) = 0.014% HB VAL 73 - HN LEU 35 12.81 +/- 0.36 0.162% * 0.2002% (0.69 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 35 11.08 +/- 0.50 0.391% * 0.0727% (0.25 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 35 13.24 +/- 0.54 0.133% * 0.1767% (0.61 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 35 14.64 +/- 0.38 0.071% * 0.1885% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 16.58 +/- 0.33 0.034% * 0.0853% (0.29 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 35 17.00 +/- 0.92 0.031% * 0.0450% (0.15 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 35 19.32 +/- 0.47 0.014% * 0.0649% (0.22 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 35 49.19 +/- 9.49 0.000% * 0.0510% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 35 64.51 +/-10.33 0.000% * 0.0394% (0.14 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.902, support = 5.59, residual support = 62.4: HB3 GLU- 36 - HN LEU 35 4.59 +/- 0.51 57.323% * 58.5302% (0.87 6.28 82.47) = 71.709% kept HB2 LYS+ 33 - HN LEU 35 5.05 +/- 0.09 32.389% * 40.8298% (0.99 3.83 11.43) = 28.264% kept HB2 MET 46 - HN LEU 35 6.33 +/- 0.46 9.512% * 0.1216% (0.57 0.02 0.02) = 0.025% HG3 PRO 23 - HN LEU 35 11.91 +/- 0.24 0.184% * 0.1864% (0.87 0.02 0.02) = 0.001% HB3 MET 26 - HN LEU 35 10.21 +/- 0.23 0.455% * 0.0733% (0.34 0.02 0.02) = 0.001% HB2 GLU- 19 - HN LEU 35 13.32 +/- 0.31 0.092% * 0.0536% (0.25 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 35 16.59 +/- 0.46 0.026% * 0.1720% (0.80 0.02 0.02) = 0.000% QG MET 102 - HN LEU 35 21.52 +/- 3.48 0.020% * 0.0331% (0.15 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 5 structures by 0.17 A, kept. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.912, support = 0.0198, residual support = 81.5: HG2 GLU- 36 - HN LEU 35 5.94 +/- 0.21 98.152% * 34.2971% (0.92 0.02 82.47) = 98.841% kept QB ASN 88 - HN LEU 35 13.46 +/- 0.63 0.767% * 28.3938% (0.76 0.02 0.02) = 0.639% HB2 ASP- 6 - HN LEU 35 14.96 +/- 0.23 0.392% * 26.9790% (0.73 0.02 0.02) = 0.310% HB2 TYR 5 - HN LEU 35 13.62 +/- 0.42 0.690% * 10.3301% (0.28 0.02 0.02) = 0.209% Distance limit 5.50 A violated in 15 structures by 0.44 A, eliminated. Peak unassigned. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 7.87, residual support = 239.5: HE2 LYS+ 34 - HN LYS+ 34 4.92 +/- 0.53 99.632% * 99.0207% (0.79 7.87 239.51) = 99.999% kept HD2 ARG+ 47 - HN LYS+ 34 14.53 +/- 0.92 0.185% * 0.2798% (0.88 0.02 0.02) = 0.001% HB2 PHE 91 - HN LYS+ 34 15.81 +/- 1.11 0.118% * 0.2779% (0.88 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 34 17.26 +/- 0.55 0.061% * 0.2515% (0.79 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 34 32.98 +/- 6.52 0.005% * 0.1701% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 1.09, residual support = 4.59: HB3 ASP- 30 - HN LYS+ 34 5.55 +/- 0.24 98.152% * 97.0929% (0.88 1.09 4.59) = 99.980% kept QB MET 96 - HN LYS+ 34 12.80 +/- 2.11 1.322% * 0.8039% (0.40 0.02 0.02) = 0.011% HB3 ASP- 63 - HN LYS+ 34 13.74 +/- 0.38 0.445% * 1.7892% (0.88 0.02 0.02) = 0.008% QB ASP- 15 - HN LYS+ 34 18.21 +/- 0.38 0.082% * 0.3140% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.12 A, kept. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 5.57, residual support = 33.9: HE3 LYS+ 32 - HN LYS+ 33 5.16 +/- 0.23 43.583% * 73.4264% (0.55 7.21 48.35) = 69.725% kept QB ASN 29 - HN LYS+ 33 4.96 +/- 0.22 55.137% * 25.1980% (0.75 1.80 0.67) = 30.272% kept QE LYS+ 99 - HN LYS+ 33 15.19 +/- 3.19 0.217% * 0.2688% (0.72 0.02 0.02) = 0.001% HB3 ASP- 93 - HN LYS+ 33 11.00 +/- 1.15 0.545% * 0.0837% (0.22 0.02 0.02) = 0.001% QB MET 102 - HN LYS+ 33 18.25 +/- 3.34 0.104% * 0.2172% (0.58 0.02 0.02) = 0.000% HB3 ASP- 70 - HN LYS+ 33 15.08 +/- 0.43 0.071% * 0.2306% (0.62 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 33 14.00 +/- 0.20 0.109% * 0.1036% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 33 12.93 +/- 0.24 0.177% * 0.0518% (0.14 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 33 17.21 +/- 0.21 0.032% * 0.2565% (0.69 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 33 17.98 +/- 0.52 0.025% * 0.1634% (0.44 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 7.44, residual support = 116.3: HE3 LYS+ 32 - HN LYS+ 32 4.80 +/- 0.48 62.422% * 60.7641% (0.57 8.69 155.09) = 73.409% kept QB ASN 29 - HN LYS+ 32 5.27 +/- 0.18 35.877% * 38.2916% (0.78 3.98 9.25) = 26.588% kept HB3 ASP- 93 - HN LYS+ 32 10.50 +/- 1.22 0.663% * 0.0575% (0.23 0.02 0.02) = 0.001% HB3 ASP- 70 - HN LYS+ 32 13.10 +/- 0.45 0.152% * 0.1583% (0.64 0.02 0.02) = 0.000% QE LYS+ 99 - HN LYS+ 32 16.27 +/- 2.95 0.128% * 0.1845% (0.75 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 32 12.24 +/- 0.19 0.221% * 0.0711% (0.29 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 32 11.14 +/- 0.30 0.401% * 0.0356% (0.14 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 32 15.64 +/- 0.28 0.051% * 0.1761% (0.71 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 32 19.59 +/- 3.21 0.042% * 0.1491% (0.60 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 32 16.09 +/- 0.52 0.043% * 0.1122% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1764 (0.65, 7.67, 117.33 ppm): 5 chemical-shift based assignments, quality = 0.845, support = 4.08, residual support = 14.1: QD1 LEU 31 - HN LYS+ 33 4.59 +/- 0.72 69.090% * 62.0071% (0.83 4.49 17.69) = 78.883% kept QD1 ILE 48 - HN LYS+ 33 5.31 +/- 0.29 30.392% * 37.7339% (0.89 2.54 0.89) = 21.116% kept QG1 VAL 4 - HN LYS+ 33 11.90 +/- 0.27 0.237% * 0.1342% (0.40 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 33 12.98 +/- 0.37 0.141% * 0.0656% (0.20 0.02 0.02) = 0.000% QB ALA 24 - HN LYS+ 33 12.95 +/- 0.16 0.140% * 0.0592% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1765 (1.30, 7.67, 117.33 ppm): 11 chemical-shift based assignments, quality = 0.752, support = 3.54, residual support = 14.6: HB3 LEU 31 - HN LYS+ 33 5.77 +/- 0.30 53.113% * 75.9403% (0.72 4.12 17.69) = 81.540% kept HG12 ILE 48 - HN LYS+ 33 6.06 +/- 0.41 41.749% * 21.8491% (0.88 0.97 0.89) = 18.441% kept HG13 ILE 79 - HN LYS+ 33 10.93 +/- 0.21 1.147% * 0.2062% (0.40 0.02 0.02) = 0.005% QG LYS+ 21 - HN LYS+ 33 12.74 +/- 0.50 0.466% * 0.4246% (0.83 0.02 0.02) = 0.004% HG2 LYS+ 20 - HN LYS+ 33 9.95 +/- 0.35 2.006% * 0.0806% (0.16 0.02 0.02) = 0.003% QG LYS+ 99 - HN LYS+ 33 14.34 +/- 2.88 0.592% * 0.2062% (0.40 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN LYS+ 33 13.97 +/- 0.33 0.261% * 0.3159% (0.62 0.02 0.02) = 0.002% QG LYS+ 92 - HN LYS+ 33 15.16 +/- 0.86 0.175% * 0.4559% (0.89 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 33 12.98 +/- 0.37 0.411% * 0.1883% (0.37 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN LYS+ 33 17.01 +/- 0.29 0.081% * 0.1603% (0.31 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 33 47.76 +/- 7.65 0.000% * 0.1726% (0.34 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.01 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 8.64, residual support = 148.9: QD2 LEU 31 - HN LYS+ 32 3.80 +/- 0.20 100.000% *100.0000% (0.93 8.64 148.89) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 0.02: HA LEU 50 - HN LEU 31 11.87 +/- 0.25 99.987% * 88.1411% (0.21 0.02 0.02) = 99.998% kept HA LEU 50 - HN ARG+ 115 61.96 +/-11.16 0.013% * 11.8589% (0.03 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 0.0199, residual support = 0.0199: HA2 GLY 25 - HN LEU 31 9.89 +/- 0.22 42.250% * 38.9909% (0.80 0.02 0.02) = 51.943% kept HA ALA 24 - HN LEU 31 9.40 +/- 0.26 57.274% * 26.4284% (0.54 0.02 0.02) = 47.727% kept HD3 PRO 17 - HN LEU 31 21.17 +/- 0.64 0.456% * 22.7219% (0.46 0.02 0.02) = 0.327% HA2 GLY 25 - HN ARG+ 115 54.10 +/-12.15 0.010% * 5.2460% (0.11 0.02 0.02) = 0.002% HA ALA 24 - HN ARG+ 115 57.03 +/-11.98 0.004% * 3.5558% (0.07 0.02 0.02) = 0.000% HD3 PRO 17 - HN ARG+ 115 64.65 +/-14.48 0.005% * 3.0571% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.977, support = 0.762, residual support = 9.15: HD3 LYS+ 33 - HN ASP- 30 7.13 +/- 0.88 24.168% * 42.1283% (0.99 0.95 15.50) = 41.891% kept HG2 LYS+ 34 - HN ASP- 30 7.17 +/- 0.58 18.131% * 39.8814% (0.96 0.93 4.59) = 29.751% kept HD3 LYS+ 34 - HN ASP- 30 6.24 +/- 1.03 50.020% * 13.7229% (0.99 0.31 4.59) = 28.242% kept HB VAL 73 - HN ASP- 30 10.25 +/- 0.31 1.980% * 0.8752% (0.98 0.02 0.02) = 0.071% QD LYS+ 66 - HN ASP- 30 9.40 +/- 0.33 3.331% * 0.1208% (0.13 0.02 0.02) = 0.017% HB2 ARG+ 47 - HN ASP- 30 14.23 +/- 0.41 0.275% * 0.7458% (0.83 0.02 0.02) = 0.008% HB2 LEU 7 - HN ASP- 30 12.03 +/- 0.24 0.749% * 0.2483% (0.28 0.02 0.02) = 0.008% HG LEU 7 - HN ASP- 30 11.89 +/- 0.48 0.824% * 0.1378% (0.15 0.02 0.02) = 0.005% QD LYS+ 92 - HN ASP- 30 16.41 +/- 1.12 0.132% * 0.6133% (0.68 0.02 0.02) = 0.003% HB3 LEU 37 - HN ASP- 30 14.13 +/- 0.35 0.286% * 0.2756% (0.31 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN ASP- 30 16.72 +/- 0.31 0.103% * 0.2030% (0.23 0.02 0.02) = 0.001% QD LYS+ 119 - HN ASP- 30 60.11 +/- 9.00 0.000% * 0.4698% (0.52 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 30 63.66 +/- 9.49 0.000% * 0.5776% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (0.62, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.492, support = 0.598, residual support = 0.539: QD1 LEU 35 - HN ASP- 30 7.19 +/- 0.23 11.057% * 89.8404% (0.52 0.67 0.60) = 89.321% kept QD2 LEU 68 - HN ASP- 30 5.08 +/- 0.12 86.970% * 1.2769% (0.25 0.02 0.02) = 9.985% kept QB ALA 24 - HN ASP- 30 10.63 +/- 0.15 1.039% * 4.7272% (0.92 0.02 0.02) = 0.442% QG1 VAL 4 - HN ASP- 30 11.08 +/- 0.22 0.814% * 3.3128% (0.64 0.02 0.02) = 0.243% QG2 THR 10 - HN ASP- 30 15.26 +/- 0.35 0.120% * 0.8426% (0.16 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.41, residual support = 29.5: HB3 ASP- 44 - HN MET 46 5.59 +/- 0.09 88.368% * 99.3993% (1.00 4.41 29.54) = 99.982% kept HB2 ASP- 90 - HN MET 46 10.73 +/- 1.42 2.388% * 0.3917% (0.87 0.02 0.02) = 0.011% QB MET 96 - HN MET 46 10.49 +/- 2.78 8.996% * 0.0697% (0.15 0.02 0.02) = 0.007% QG MET 18 - HN MET 46 14.95 +/- 0.43 0.248% * 0.1394% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.41, residual support = 29.5: HB2 ASP- 44 - HN MET 46 5.29 +/- 0.12 73.372% * 98.6549% (0.57 4.41 29.54) = 99.949% kept HB2 ASP- 93 - HN MET 46 6.96 +/- 1.84 26.604% * 0.1383% (0.18 0.02 0.02) = 0.051% HB2 ASP- 75 - HN MET 46 23.55 +/- 0.48 0.010% * 0.6851% (0.87 0.02 0.02) = 0.000% QB ASP- 105 - HN MET 46 26.78 +/- 4.99 0.013% * 0.1969% (0.25 0.02 0.02) = 0.000% QB ASP- 112 - HN MET 46 42.87 +/- 8.46 0.001% * 0.3247% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 1.55, residual support = 20.2: HE2 LYS+ 32 - HN MET 46 3.98 +/- 0.70 88.993% * 14.8786% (0.92 0.75 5.26) = 77.814% kept HD3 ARG+ 47 - HN MET 46 7.77 +/- 0.88 4.464% * 84.1914% (0.90 4.37 72.95) = 22.086% kept HB3 PHE 91 - HN MET 46 7.74 +/- 1.52 6.523% * 0.2607% (0.61 0.02 0.02) = 0.100% HB2 TYR 100 - HN MET 46 19.38 +/- 3.55 0.013% * 0.2433% (0.57 0.02 0.02) = 0.000% HB2 ASP- 52 - HN MET 46 20.23 +/- 0.26 0.007% * 0.4260% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.222, support = 0.0198, residual support = 0.0198: HE2 LYS+ 34 - HN ARG+ 47 15.25 +/- 0.74 71.614% * 19.1574% (0.15 0.02 0.02) = 54.457% kept HE2 LYS+ 58 - HN ARG+ 47 17.94 +/- 0.51 27.655% * 40.4213% (0.32 0.02 0.02) = 44.371% kept HB2 TYR 107 - HN ARG+ 47 38.19 +/- 7.01 0.731% * 40.4213% (0.32 0.02 0.02) = 1.172% Distance limit 5.50 A violated in 20 structures by 8.93 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.669, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN SER 45 12.62 +/- 0.50 81.080% * 19.9036% (0.63 0.02 0.02) = 76.791% kept HD2 LYS+ 20 - HN SER 45 17.57 +/- 0.43 11.371% * 25.1344% (0.79 0.02 0.02) = 13.600% kept HB3 LYS+ 66 - HN SER 45 19.74 +/- 0.56 5.614% * 25.9863% (0.82 0.02 0.02) = 6.942% kept QB GLU- 3 - HN SER 45 23.58 +/- 0.43 1.934% * 28.9757% (0.91 0.02 0.02) = 2.667% kept Distance limit 4.86 A violated in 20 structures by 7.32 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.4, support = 4.58, residual support = 29.5: HB3 MET 46 - HN ASP- 44 5.14 +/- 0.52 94.415% * 98.5337% (0.40 4.58 29.54) = 99.983% kept HB2 LEU 35 - HN ASP- 44 9.00 +/- 0.46 3.637% * 0.2983% (0.28 0.02 0.02) = 0.012% HG LEU 35 - HN ASP- 44 10.59 +/- 0.40 1.422% * 0.2983% (0.28 0.02 0.02) = 0.005% HB2 LEU 61 - HN ASP- 44 13.11 +/- 0.49 0.382% * 0.1027% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 44 16.77 +/- 0.41 0.088% * 0.1850% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 44 18.98 +/- 0.67 0.041% * 0.2054% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HN ASP- 44 22.59 +/- 0.46 0.015% * 0.3767% (0.35 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 5 structures by 0.17 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 6.26, residual support = 49.1: HB2 ASP- 44 - HN SER 45 3.46 +/- 0.18 98.776% * 99.4098% (0.79 6.26 49.09) = 99.996% kept HB2 ASP- 93 - HN SER 45 8.17 +/- 1.76 1.221% * 0.3534% (0.88 0.02 0.02) = 0.004% HB3 PHE 51 - HN SER 45 20.49 +/- 0.28 0.002% * 0.2369% (0.59 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 4.02, residual support = 68.3: HB3 ASP- 44 - HN VAL 43 4.34 +/- 0.20 99.123% * 99.1872% (0.46 4.02 68.27) = 99.998% kept QB MET 96 - HN VAL 43 11.88 +/- 2.99 0.817% * 0.2218% (0.21 0.02 0.02) = 0.002% HB2 ASP- 90 - HN VAL 43 15.46 +/- 1.57 0.061% * 0.5910% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 3.5, residual support = 37.7: HB3 GLU- 36 - HN VAL 43 2.54 +/- 0.71 91.824% * 59.1304% (0.56 3.54 38.17) = 94.560% kept HB2 MET 46 - HN VAL 43 5.26 +/- 0.92 7.808% * 39.9909% (0.48 2.76 29.22) = 5.438% kept HB2 LYS+ 33 - HN VAL 43 7.11 +/- 0.26 0.364% * 0.3081% (0.51 0.02 6.19) = 0.002% HG3 PRO 23 - HN VAL 43 17.00 +/- 0.26 0.002% * 0.3338% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN VAL 43 17.62 +/- 0.41 0.002% * 0.0743% (0.12 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 43 21.37 +/- 0.73 0.001% * 0.1625% (0.27 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 4.28, residual support = 17.8: HB3 GLU- 36 - HN THR 42 5.26 +/- 0.33 66.470% * 75.6735% (0.89 4.68 20.49) = 86.758% kept HB2 MET 46 - HN THR 42 6.25 +/- 1.21 32.694% * 23.4757% (0.77 1.67 0.23) = 13.238% kept HB2 LYS+ 33 - HN THR 42 10.95 +/- 0.57 0.785% * 0.2983% (0.82 0.02 0.02) = 0.004% HG3 PRO 23 - HN THR 42 20.54 +/- 0.77 0.018% * 0.3232% (0.89 0.02 0.02) = 0.000% HG2 PRO 17 - HN THR 42 20.88 +/- 0.85 0.016% * 0.1573% (0.43 0.02 0.02) = 0.000% HB2 LEU 71 - HN THR 42 20.51 +/- 0.49 0.018% * 0.0720% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 0.02, residual support = 20.5: HG2 GLU- 36 - HN THR 42 5.55 +/- 0.60 99.941% * 26.8664% (0.40 0.02 20.49) = 99.926% kept HB2 TYR 5 - HN THR 42 22.28 +/- 0.87 0.026% * 59.7922% (0.88 0.02 0.02) = 0.057% HB3 PHE 51 - HN THR 42 21.49 +/- 0.68 0.033% * 13.3414% (0.20 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 11 structures by 0.29 A, eliminated. Peak unassigned. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 4.64, residual support = 25.6: HG2 GLU- 36 - HN THR 41 4.66 +/- 0.63 98.240% * 99.1817% (0.84 4.64 25.56) = 99.994% kept QB ASN 88 - HN THR 41 9.71 +/- 0.62 1.729% * 0.3536% (0.70 0.02 0.02) = 0.006% HB2 ASP- 6 - HN THR 41 21.10 +/- 0.39 0.015% * 0.3360% (0.66 0.02 0.02) = 0.000% HB2 TYR 5 - HN THR 41 20.85 +/- 0.42 0.016% * 0.1287% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.557, support = 0.02, residual support = 0.02: HG3 MET 26 - HN THR 41 16.77 +/- 0.43 88.730% * 48.3894% (0.55 0.02 0.02) = 88.070% kept HB3 ASP- 55 - HN THR 41 23.74 +/- 0.60 11.270% * 51.6106% (0.59 0.02 0.02) = 11.930% kept Distance limit 5.50 A violated in 20 structures by 10.93 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.221, support = 5.7, residual support = 33.4: HB3 LEU 35 - HN VAL 38 5.22 +/- 0.19 91.061% * 91.9242% (0.22 5.70 33.40) = 99.922% kept HB2 LYS+ 20 - HN VAL 38 8.27 +/- 0.35 6.113% * 0.7839% (0.54 0.02 0.02) = 0.057% QG2 THR 10 - HN VAL 38 10.26 +/- 0.68 1.741% * 0.3357% (0.23 0.02 0.02) = 0.007% HB3 LEU 7 - HN VAL 38 13.10 +/- 0.40 0.377% * 1.2924% (0.89 0.02 0.02) = 0.006% HG3 ARG+ 47 - HN VAL 38 14.58 +/- 0.55 0.194% * 1.1930% (0.82 0.02 0.02) = 0.003% HG LEU 28 - HN VAL 38 14.40 +/- 0.85 0.220% * 0.9385% (0.64 0.02 0.02) = 0.002% HB3 LEU 28 - HN VAL 38 14.11 +/- 0.90 0.253% * 0.7839% (0.54 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 38 19.54 +/- 0.34 0.033% * 0.9108% (0.63 0.02 0.02) = 0.000% QG LYS+ 109 - HN VAL 38 35.46 +/- 8.19 0.006% * 1.1930% (0.82 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 38 60.40 +/-10.58 0.000% * 0.3223% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 38 63.71 +/-11.21 0.000% * 0.3223% (0.22 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.6, residual support = 29.9: HA LEU 35 - HN VAL 39 3.78 +/- 0.25 99.948% * 98.8774% (0.95 6.60 29.86) = 100.000% kept HB THR 62 - HN VAL 39 16.99 +/- 0.79 0.014% * 0.3106% (0.99 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 39 16.74 +/- 0.31 0.014% * 0.1166% (0.37 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 39 20.26 +/- 0.40 0.004% * 0.1393% (0.44 0.02 0.02) = 0.000% HA MET 26 - HN VAL 39 17.09 +/- 0.30 0.012% * 0.0479% (0.15 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 39 19.48 +/- 1.15 0.006% * 0.0479% (0.15 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 39 41.01 +/- 9.48 0.000% * 0.2009% (0.64 0.02 0.02) = 0.000% HA THR 111 - HN VAL 39 45.92 +/-10.68 0.000% * 0.2594% (0.82 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 2.68, residual support = 27.1: QB ALA 81 - HN ILE 48 5.32 +/- 0.16 83.922% * 36.6598% (0.31 2.71 30.83) = 87.857% kept HB3 LEU 50 - HN ILE 48 8.12 +/- 0.15 6.747% * 62.3299% (0.57 2.47 0.37) = 12.009% kept QD2 LEU 71 - HN ILE 48 8.24 +/- 0.28 6.267% * 0.5043% (0.57 0.02 0.02) = 0.090% QG2 THR 10 - HN ILE 48 9.29 +/- 0.41 3.065% * 0.5060% (0.57 0.02 0.02) = 0.044% Distance limit 5.29 A violated in 0 structures by 0.04 A, kept. Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 6.09, residual support = 110.0: HB3 HIS 80 - HN GLN 49 4.60 +/- 0.15 98.431% * 97.9612% (0.84 6.09 109.98) = 99.996% kept HB3 ASP- 93 - HN GLN 49 11.99 +/- 1.39 0.422% * 0.2997% (0.79 0.02 0.02) = 0.001% QB ASN 29 - HN GLN 49 11.74 +/- 0.32 0.368% * 0.3218% (0.84 0.02 0.02) = 0.001% HB3 TYR 5 - HN GLN 49 12.59 +/- 0.27 0.239% * 0.2464% (0.65 0.02 0.02) = 0.001% HB3 ASP- 6 - HN GLN 49 14.64 +/- 0.32 0.097% * 0.3394% (0.89 0.02 0.02) = 0.000% QG MET 18 - HN GLN 49 12.22 +/- 0.47 0.294% * 0.0895% (0.23 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLN 49 15.73 +/- 0.31 0.063% * 0.3556% (0.93 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLN 49 15.30 +/- 0.48 0.075% * 0.0554% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLN 49 22.08 +/- 2.78 0.012% * 0.3312% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.56, residual support = 10.0: HE3 LYS+ 32 - HN ILE 48 5.55 +/- 0.44 99.646% * 94.8428% (0.47 1.56 10.03) = 99.996% kept HB3 ASP- 70 - HN ILE 48 15.23 +/- 0.59 0.257% * 1.1042% (0.42 0.02 0.02) = 0.003% QB MET 102 - HN ILE 48 23.25 +/- 2.65 0.026% * 1.1621% (0.45 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ILE 48 19.20 +/- 0.27 0.063% * 0.4228% (0.16 0.02 0.02) = 0.000% QB ASP- 105 - HN ILE 48 30.05 +/- 3.98 0.006% * 1.3638% (0.52 0.02 0.02) = 0.000% QB ASP- 112 - HN ILE 48 45.70 +/- 8.33 0.001% * 1.1042% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.18 A, kept. Peak 1789 (1.84, 9.38, 126.12 ppm): 11 chemical-shift based assignments, quality = 0.792, support = 4.53, residual support = 46.4: HB2 LEU 50 - HN GLN 49 6.71 +/- 0.10 15.773% * 60.1123% (0.84 6.05 73.98) = 60.476% kept HB VAL 82 - HN GLN 49 6.95 +/- 0.60 14.352% * 27.2004% (0.82 2.83 4.47) = 24.898% kept QB LYS+ 32 - HN GLN 49 6.63 +/- 0.20 17.106% * 7.2097% (0.82 0.75 0.02) = 7.866% kept QB GLU- 60 - HN GLN 49 6.39 +/- 0.40 21.753% * 4.7421% (0.23 1.72 7.91) = 6.579% kept HG LEU 35 - HN GLN 49 7.29 +/- 1.09 13.563% * 0.0832% (0.35 0.02 0.02) = 0.072% HB2 LEU 35 - HN GLN 49 7.75 +/- 0.32 6.631% * 0.0832% (0.35 0.02 0.02) = 0.035% HG2 LYS+ 32 - HN GLN 49 9.20 +/- 0.74 2.938% * 0.1775% (0.75 0.02 0.02) = 0.033% HB2 LYS+ 58 - HN GLN 49 8.61 +/- 0.47 3.669% * 0.1079% (0.46 0.02 0.02) = 0.025% HB3 MET 46 - HN GLN 49 8.58 +/- 0.64 3.968% * 0.0493% (0.21 0.02 0.02) = 0.012% HG3 PRO 17 - HN GLN 49 14.51 +/- 1.22 0.180% * 0.1851% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN GLN 49 16.64 +/- 0.25 0.068% * 0.0493% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.32, residual support = 42.8: QB ALA 81 - HN GLN 49 4.67 +/- 0.20 66.505% * 32.5916% (0.49 6.06 20.66) = 58.322% kept HB3 LEU 50 - HN GLN 49 5.57 +/- 0.09 23.085% * 67.0069% (0.92 6.69 73.98) = 41.622% kept QG2 THR 10 - HN GLN 49 6.62 +/- 0.42 8.830% * 0.2011% (0.92 0.02 0.02) = 0.048% QD2 LEU 71 - HN GLN 49 8.74 +/- 0.27 1.580% * 0.2004% (0.92 0.02 0.02) = 0.009% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 4.73, residual support = 55.4: QD2 LEU 57 - HN GLN 49 5.04 +/- 0.34 100.000% *100.0000% (0.61 4.73 55.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1793 (1.27, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.517, support = 7.2, residual support = 118.5: HG LEU 50 - HN LEU 50 4.54 +/- 0.02 25.190% * 79.4397% (0.73 7.23 172.64) = 61.502% kept HB3 LYS+ 58 - HN LEU 50 3.83 +/- 0.23 68.749% * 18.2068% (0.17 7.15 32.06) = 38.471% kept HG13 ILE 79 - HN LEU 50 6.56 +/- 0.48 3.180% * 0.1823% (0.61 0.02 8.12) = 0.018% HB3 LEU 61 - HN LEU 50 7.11 +/- 0.26 1.722% * 0.0777% (0.26 0.02 7.02) = 0.004% HG LEU 31 - HN LEU 50 9.30 +/- 0.39 0.344% * 0.1902% (0.64 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 50 8.66 +/- 0.56 0.565% * 0.1111% (0.37 0.02 0.02) = 0.002% QG LYS+ 99 - HN ASP- 104 12.10 +/- 1.35 0.103% * 0.1543% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 50 11.24 +/- 0.50 0.112% * 0.1021% (0.34 0.02 0.02) = 0.000% QG LYS+ 21 - HN LEU 50 14.82 +/- 0.25 0.021% * 0.0703% (0.23 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 50 23.07 +/- 2.17 0.002% * 0.1823% (0.61 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 104 28.41 +/- 4.50 0.001% * 0.1610% (0.54 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 104 27.16 +/- 4.78 0.002% * 0.0864% (0.29 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 17.57 +/- 0.51 0.008% * 0.0098% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 104 29.33 +/- 5.85 0.001% * 0.0595% (0.20 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 104 32.77 +/- 4.55 0.000% * 0.1543% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 30.96 +/- 3.94 0.000% * 0.0940% (0.31 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 104 35.33 +/- 4.34 0.000% * 0.1860% (0.62 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 104 32.90 +/- 1.49 0.000% * 0.1672% (0.56 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 104 29.56 +/- 3.27 0.000% * 0.0657% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 27.51 +/- 2.71 0.001% * 0.0090% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 37.46 +/- 3.93 0.000% * 0.0431% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 50 55.28 +/- 9.16 0.000% * 0.1975% (0.66 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 39.99 +/- 9.49 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 42.98 +/- 8.12 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 42.05 +/- 8.12 0.000% * 0.0055% (0.02 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 41.70 +/- 8.17 0.000% * 0.0050% (0.02 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 46.80 +/- 8.56 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 49.55 +/- 8.21 0.000% * 0.0109% (0.04 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 45.15 +/- 6.63 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 51.91 +/- 7.94 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.668, support = 7.15, residual support = 32.1: HB3 LYS+ 58 - HN LEU 50 3.83 +/- 0.23 93.679% * 97.7635% (0.67 7.15 32.06) = 99.996% kept HG2 LYS+ 58 - HN LEU 50 6.35 +/- 0.30 4.663% * 0.0480% (0.12 0.02 32.06) = 0.002% HG LEU 28 - HN LEU 50 9.65 +/- 1.09 0.545% * 0.1062% (0.26 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 50 8.66 +/- 0.56 0.811% * 0.0611% (0.15 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN LEU 50 11.20 +/- 0.32 0.157% * 0.3086% (0.75 0.02 0.02) = 0.001% QB ALA 65 - HN LEU 50 13.15 +/- 0.23 0.061% * 0.1888% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LEU 50 12.74 +/- 0.33 0.073% * 0.0776% (0.19 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 104 20.25 +/- 2.71 0.006% * 0.1598% (0.39 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 104 26.89 +/- 3.64 0.001% * 0.0899% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 104 28.46 +/- 5.12 0.001% * 0.0657% (0.16 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 104 37.21 +/- 5.85 0.000% * 0.2612% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 37.46 +/- 3.93 0.000% * 0.2314% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 30.96 +/- 3.94 0.001% * 0.0517% (0.13 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 104 44.36 +/- 2.62 0.000% * 0.2201% (0.54 0.02 0.02) = 0.000% QG LYS+ 119 - HN ARG+ 110 28.40 +/- 1.04 0.001% * 0.0129% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 104 39.34 +/- 4.06 0.000% * 0.0407% (0.10 0.02 0.02) = 0.000% QB ALA 65 - HN ARG+ 110 33.79 +/- 4.96 0.000% * 0.0093% (0.02 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 50 67.00 +/-11.09 0.000% * 0.2600% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ARG+ 110 50.56 +/- 9.45 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 110 42.66 +/- 6.80 0.000% * 0.0052% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 42.05 +/- 8.12 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 51.91 +/- 7.94 0.000% * 0.0135% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ARG+ 110 43.68 +/- 7.70 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 53.63 +/- 7.91 0.000% * 0.0024% (0.01 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.35) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.24, support = 8.3, residual support = 51.3: T HN ARG+ 78 - HN PHE 51 2.43 +/- 0.14 100.000% *100.0000% (0.24 8.30 51.29) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 7.11, residual support = 105.6: HN LEU 50 - HN PHE 51 4.48 +/- 0.05 99.568% * 97.3146% (0.16 7.11 105.58) = 99.998% kept HN THR 11 - HN PHE 51 11.88 +/- 0.26 0.289% * 0.4892% (0.28 0.02 0.02) = 0.001% HN VAL 4 - HN PHE 51 16.42 +/- 0.34 0.042% * 0.4197% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.33 +/- 0.37 0.063% * 0.1209% (0.07 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 19.17 +/- 1.32 0.018% * 0.2974% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 18.72 +/- 0.35 0.019% * 0.2293% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - HN PHE 51 36.57 +/- 4.27 0.000% * 0.5896% (0.34 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 30.45 +/- 2.65 0.001% * 0.1209% (0.07 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 39.32 +/- 5.15 0.000% * 0.2974% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 55.85 +/-10.23 0.000% * 0.1209% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.184, support = 6.02, residual support = 42.7: T HN ASP- 52 - HN PHE 51 4.38 +/- 0.05 99.951% * 98.3778% (0.18 6.02 42.74) = 100.000% kept HN ASP- 93 - HN PHE 51 18.78 +/- 0.82 0.017% * 0.5997% (0.34 0.02 0.02) = 0.000% HN ASP- 90 - HN PHE 51 17.83 +/- 1.93 0.032% * 0.1230% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN PHE 51 52.75 +/- 9.81 0.000% * 0.4976% (0.28 0.02 0.02) = 0.000% HN ARG+ 115 - HN PHE 51 63.17 +/-11.59 0.000% * 0.4020% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.157, support = 7.91, residual support = 19.7: QD TYR 77 - HN PHE 51 2.73 +/- 0.29 99.940% * 99.8261% (0.16 7.91 19.67) = 100.000% kept QD TYR 22 - HN PHE 51 9.74 +/- 0.30 0.060% * 0.1739% (0.11 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 7.41, residual support = 160.0: QD PHE 51 - HN PHE 51 3.01 +/- 0.20 99.896% * 99.5884% (0.20 7.41 160.00) = 100.000% kept QD TYR 5 - HN PHE 51 9.57 +/- 0.24 0.104% * 0.4116% (0.30 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 7.11, residual support = 105.6: O HA LEU 50 - HN PHE 51 2.22 +/- 0.02 99.985% * 99.8081% (0.33 7.11 105.58) = 100.000% kept HA ALA 81 - HN PHE 51 9.88 +/- 0.25 0.013% * 0.1331% (0.16 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 13.93 +/- 0.19 0.002% * 0.0588% (0.07 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 1.4, residual support = 19.6: HA ILE 79 - HN PHE 51 3.95 +/- 0.21 99.207% * 96.1294% (0.35 1.40 19.59) = 99.990% kept HA ASP- 54 - HN PHE 51 9.81 +/- 0.12 0.444% * 1.2724% (0.32 0.02 0.02) = 0.006% HA THR 10 - HN PHE 51 10.60 +/- 0.49 0.273% * 1.1956% (0.30 0.02 0.02) = 0.003% HA ASN 12 - HN PHE 51 13.85 +/- 0.49 0.056% * 0.5667% (0.14 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.39 +/- 0.27 0.020% * 0.8360% (0.21 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 7.05, residual support = 160.0: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.383% * 99.4322% (0.28 7.05 160.00) = 99.999% kept HA LEU 7 - HN PHE 51 6.90 +/- 0.16 0.584% * 0.0879% (0.09 0.02 0.02) = 0.001% HA THR 11 - HN PHE 51 11.48 +/- 0.25 0.028% * 0.2944% (0.29 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 15.13 +/- 0.16 0.005% * 0.1855% (0.18 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.131, support = 4.27, residual support = 142.7: HA LEU 57 - HN PHE 51 5.25 +/- 0.10 100.000% *100.0000% (0.13 4.27 142.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.322, support = 3.24, residual support = 19.8: QB TYR 77 - HN PHE 51 3.48 +/- 0.21 95.471% * 55.1797% (0.32 3.25 19.67) = 96.532% kept HB2 HIS 80 - HN PHE 51 6.03 +/- 0.38 4.268% * 44.3396% (0.29 2.88 22.75) = 3.467% kept HD2 ARG+ 74 - HN PHE 51 11.48 +/- 0.58 0.082% * 0.3552% (0.34 0.02 0.02) = 0.001% HA ARG+ 74 - HN PHE 51 10.04 +/- 0.33 0.180% * 0.1255% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.96, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.267, support = 7.19, residual support = 160.0: O HB2 PHE 51 - HN PHE 51 2.44 +/- 0.04 99.864% * 98.3743% (0.27 7.19 160.00) = 100.000% kept HE3 LYS+ 58 - HN PHE 51 7.94 +/- 0.35 0.091% * 0.1884% (0.18 0.02 80.37) = 0.000% HB2 ASP- 55 - HN PHE 51 9.09 +/- 0.12 0.038% * 0.3550% (0.35 0.02 5.56) = 0.000% HG2 MET 26 - HN PHE 51 13.85 +/- 0.59 0.003% * 0.3388% (0.33 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 15.07 +/- 1.18 0.002% * 0.1884% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN PHE 51 15.20 +/- 0.43 0.002% * 0.0797% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 18.38 +/- 0.63 0.001% * 0.1884% (0.18 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 45.56 +/- 6.67 0.000% * 0.2868% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 7.05, residual support = 160.0: O HB3 PHE 51 - HN PHE 51 3.59 +/- 0.05 99.656% * 99.6423% (0.35 7.05 160.00) = 100.000% kept HB2 TYR 5 - HN PHE 51 9.33 +/- 0.28 0.334% * 0.0712% (0.09 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 18.07 +/- 1.73 0.007% * 0.2072% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 21.11 +/- 0.32 0.002% * 0.0793% (0.10 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1809 (1.79, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN PHE 51 9.49 +/- 0.28 86.470% * 19.9036% (0.24 0.02 0.02) = 82.782% kept HD2 LYS+ 20 - HN PHE 51 14.64 +/- 0.37 6.587% * 25.1344% (0.30 0.02 0.02) = 7.963% kept QB GLU- 3 - HN PHE 51 15.89 +/- 0.25 4.008% * 28.9757% (0.35 0.02 0.02) = 5.586% kept HB3 LYS+ 66 - HN PHE 51 16.72 +/- 0.22 2.936% * 25.9863% (0.31 0.02 0.02) = 3.669% kept Distance limit 5.01 A violated in 20 structures by 4.25 A, eliminated. Peak unassigned. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 4.83, residual support = 19.6: QD1 ILE 79 - HN PHE 51 3.72 +/- 0.25 86.229% * 97.7277% (0.21 4.83 19.59) = 99.943% kept QG2 VAL 73 - HN PHE 51 5.71 +/- 0.26 7.274% * 0.3777% (0.20 0.02 0.02) = 0.033% QG2 ILE 48 - HN PHE 51 6.49 +/- 0.19 3.186% * 0.3247% (0.17 0.02 0.02) = 0.012% QD1 LEU 57 - HN PHE 51 7.59 +/- 0.21 1.282% * 0.4046% (0.21 0.02 142.72) = 0.006% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 1.298% * 0.2509% (0.13 0.02 0.02) = 0.004% QD2 LEU 35 - HN PHE 51 8.96 +/- 0.48 0.460% * 0.3777% (0.20 0.02 0.02) = 0.002% QG1 VAL 82 - HN PHE 51 10.00 +/- 0.53 0.245% * 0.1320% (0.07 0.02 0.02) = 0.000% QG2 VAL 4 - HN PHE 51 14.44 +/- 0.32 0.026% * 0.4046% (0.21 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1811 (0.86, 9.78, 127.35 ppm): 13 chemical-shift based assignments, quality = 0.331, support = 8.17, residual support = 105.5: QD1 LEU 50 - HN PHE 51 4.07 +/- 0.11 82.043% * 98.1830% (0.33 8.17 105.58) = 99.969% kept QD1 LEU 7 - HN PHE 51 6.98 +/- 0.64 3.980% * 0.1942% (0.27 0.02 0.02) = 0.010% QG2 ILE 79 - HN PHE 51 5.97 +/- 0.17 8.530% * 0.0784% (0.11 0.02 19.59) = 0.008% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 2.090% * 0.1926% (0.26 0.02 0.02) = 0.005% QD1 ILE 9 - HN PHE 51 7.77 +/- 0.47 1.842% * 0.1845% (0.25 0.02 0.02) = 0.004% QD1 LEU 68 - HN PHE 51 9.07 +/- 0.23 0.691% * 0.2404% (0.33 0.02 0.02) = 0.002% QG2 ILE 9 - HN PHE 51 9.63 +/- 0.33 0.490% * 0.1541% (0.21 0.02 0.02) = 0.001% QG2 VAL 39 - HN PHE 51 13.27 +/- 0.38 0.070% * 0.1439% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 14.82 +/- 0.65 0.037% * 0.2491% (0.34 0.02 0.02) = 0.000% QG2 VAL 84 - HN PHE 51 12.63 +/- 0.28 0.095% * 0.0867% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 14.97 +/- 0.28 0.034% * 0.1644% (0.23 0.02 0.02) = 0.000% HG LEU 71 - HN PHE 51 12.55 +/- 0.19 0.096% * 0.0503% (0.07 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 51.50 +/- 8.65 0.000% * 0.0784% (0.11 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1812 (1.25, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.194, support = 8.35, residual support = 104.8: HG LEU 50 - HN PHE 51 2.70 +/- 0.13 88.070% * 76.8916% (0.20 8.34 105.58) = 97.054% kept HB3 LYS+ 58 - HN PHE 51 3.95 +/- 0.20 9.294% * 22.1031% (0.06 8.62 80.37) = 2.944% kept HG13 ILE 79 - HN PHE 51 4.99 +/- 0.21 2.363% * 0.0441% (0.05 0.02 19.59) = 0.001% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 0.193% * 0.1773% (0.19 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 9.57 +/- 0.41 0.047% * 0.2489% (0.27 0.02 0.02) = 0.000% HB3 LEU 61 - HN PHE 51 10.25 +/- 0.26 0.032% * 0.3228% (0.35 0.02 0.02) = 0.000% QG2 THR 85 - HN PHE 51 17.92 +/- 0.56 0.001% * 0.1111% (0.12 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 25.32 +/- 2.42 0.000% * 0.0441% (0.05 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 55.85 +/- 9.83 0.000% * 0.0570% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1813 (1.37, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.262, support = 8.62, residual support = 80.3: HB3 LYS+ 58 - HN PHE 51 3.95 +/- 0.20 87.613% * 98.5699% (0.26 8.62 80.37) = 99.969% kept HB3 LEU 7 - HN PHE 51 5.78 +/- 0.18 9.123% * 0.2646% (0.30 0.02 0.02) = 0.028% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 1.851% * 0.0744% (0.09 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN PHE 51 8.62 +/- 0.38 0.823% * 0.0534% (0.06 0.02 0.02) = 0.001% HG LEU 28 - HN PHE 51 12.11 +/- 1.10 0.138% * 0.2944% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN PHE 51 11.33 +/- 0.58 0.168% * 0.1973% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN PHE 51 11.37 +/- 0.31 0.164% * 0.0941% (0.11 0.02 0.02) = 0.000% HB3 LEU 28 - HN PHE 51 12.12 +/- 0.76 0.119% * 0.0941% (0.11 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 43.77 +/- 7.03 0.000% * 0.1973% (0.23 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 67.54 +/-11.63 0.000% * 0.1605% (0.18 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.24, support = 7.1, residual support = 105.5: HB3 LEU 50 - HN PHE 51 4.42 +/- 0.05 93.825% * 98.8457% (0.24 7.11 105.58) = 99.975% kept QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 3.815% * 0.3918% (0.34 0.02 0.02) = 0.016% QB ALA 81 - HN PHE 51 8.87 +/- 0.31 1.482% * 0.4041% (0.35 0.02 0.02) = 0.006% QD2 LEU 71 - HN PHE 51 9.98 +/- 0.22 0.717% * 0.2782% (0.24 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN PHE 51 12.87 +/- 0.51 0.161% * 0.0802% (0.07 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1815 (0.87, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.13, residual support = 5.94: QD1 LEU 50 - HN ASP- 52 5.46 +/- 0.20 90.556% * 97.3727% (0.98 4.13 5.94) = 99.963% kept QG2 THR 10 - HN ASP- 52 9.53 +/- 0.69 3.581% * 0.3746% (0.78 0.02 0.02) = 0.015% QD1 LEU 7 - HN ASP- 52 10.01 +/- 0.49 2.596% * 0.4713% (0.98 0.02 0.02) = 0.014% QD1 ILE 9 - HN ASP- 52 11.06 +/- 0.48 1.390% * 0.1977% (0.41 0.02 0.02) = 0.003% QD1 LEU 68 - HN ASP- 52 12.08 +/- 0.25 0.792% * 0.3303% (0.69 0.02 0.02) = 0.003% QG2 ILE 9 - HN ASP- 52 12.74 +/- 0.32 0.580% * 0.1484% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HN ASP- 52 14.91 +/- 0.37 0.225% * 0.1484% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 52 18.36 +/- 0.63 0.065% * 0.3674% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 52 16.26 +/- 0.37 0.134% * 0.1337% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 52 17.63 +/- 0.29 0.082% * 0.1640% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 52 54.21 +/- 9.00 0.000% * 0.2916% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.565, support = 0.0195, residual support = 4.74: QD1 ILE 79 - HN ASP- 52 7.41 +/- 0.22 36.198% * 15.1156% (0.61 0.02 0.02) = 38.849% kept QD1 LEU 57 - HN ASP- 52 7.65 +/- 0.34 30.016% * 15.1156% (0.61 0.02 14.69) = 32.214% kept QG2 VAL 73 - HN ASP- 52 8.58 +/- 0.30 15.198% * 14.1094% (0.57 0.02 0.02) = 15.225% kept QG2 THR 10 - HN ASP- 52 9.53 +/- 0.69 8.569% * 9.3720% (0.38 0.02 0.02) = 5.702% kept QG2 ILE 48 - HN ASP- 52 9.92 +/- 0.19 6.297% * 12.1305% (0.49 0.02 0.02) = 5.423% kept QD2 LEU 35 - HN ASP- 52 12.42 +/- 0.46 1.656% * 14.1094% (0.57 0.02 0.02) = 1.659% QG1 VAL 82 - HN ASP- 52 12.31 +/- 0.57 1.784% * 4.9319% (0.20 0.02 0.02) = 0.625% QG2 VAL 4 - HN ASP- 52 16.65 +/- 0.38 0.282% * 15.1156% (0.61 0.02 0.02) = 0.303% Distance limit 5.50 A violated in 19 structures by 0.78 A, eliminated. Peak unassigned. Peak 1817 (0.84, 7.83, 105.77 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 0.744, residual support = 0.741: QD1 LEU 50 - HN GLY 53 5.63 +/- 0.27 92.076% * 61.1610% (0.29 0.75 0.74) = 99.584% kept QG2 ILE 79 - HN GLY 53 10.90 +/- 0.32 1.792% * 3.9132% (0.70 0.02 0.02) = 0.124% QG2 THR 10 - HN GLY 53 11.22 +/- 0.69 1.604% * 3.1150% (0.55 0.02 0.02) = 0.088% QD1 ILE 9 - HN GLY 53 12.43 +/- 0.53 0.846% * 4.2110% (0.75 0.02 0.02) = 0.063% QD1 LEU 68 - HN GLY 53 12.66 +/- 0.27 0.754% * 3.3346% (0.59 0.02 0.02) = 0.044% QD1 LEU 7 - HN GLY 53 10.81 +/- 0.48 1.997% * 0.8635% (0.15 0.02 0.02) = 0.030% QG2 ILE 9 - HN GLY 53 14.29 +/- 0.38 0.359% * 4.3537% (0.77 0.02 0.02) = 0.028% HG LEU 71 - HN GLY 53 15.58 +/- 0.26 0.213% * 3.3346% (0.59 0.02 0.02) = 0.013% QG2 VAL 84 - HN GLY 53 16.59 +/- 0.64 0.145% * 4.0279% (0.72 0.02 0.02) = 0.010% QG2 VAL 39 - HN GLY 53 17.82 +/- 0.63 0.094% * 4.3634% (0.78 0.02 0.02) = 0.007% QG1 VAL 84 - HN GLY 53 18.84 +/- 0.64 0.068% * 4.3248% (0.77 0.02 0.02) = 0.005% QD2 LEU 37 - HN GLY 53 19.71 +/- 0.60 0.053% * 2.9972% (0.53 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.471, support = 3.1, residual support = 25.5: HB3 ASP- 54 - HN GLY 53 5.65 +/- 0.04 99.865% * 98.0155% (0.47 3.10 25.46) = 99.999% kept HB3 ASP- 90 - HN GLY 53 22.93 +/- 2.83 0.035% * 0.7966% (0.59 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 53 19.27 +/- 1.31 0.071% * 0.3912% (0.29 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLY 53 22.16 +/- 0.76 0.028% * 0.7966% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.657, support = 0.0196, residual support = 12.9: QB TYR 77 - HN GLY 53 6.78 +/- 0.15 86.580% * 30.4977% (0.67 0.02 14.31) = 90.153% kept HA ARG+ 74 - HN GLY 53 11.46 +/- 0.53 3.848% * 30.4977% (0.67 0.02 0.02) = 4.007% kept HD2 ARG+ 74 - HN GLY 53 11.56 +/- 0.84 3.882% * 28.1529% (0.62 0.02 0.02) = 3.731% kept HB2 HIS 80 - HN GLY 53 10.85 +/- 0.67 5.691% * 10.8517% (0.24 0.02 0.02) = 2.108% Distance limit 5.50 A violated in 20 structures by 1.19 A, eliminated. Peak unassigned. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.35, residual support = 25.5: O HA2 GLY 53 - HN ASP- 54 3.49 +/- 0.31 99.986% * 99.4600% (0.70 4.35 25.46) = 100.000% kept HA2 GLY 53 - HN LEU 71 15.92 +/- 0.33 0.013% * 0.2308% (0.36 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.45 +/- 0.52 0.001% * 0.1037% (0.16 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 27.78 +/- 0.48 0.000% * 0.2056% (0.32 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 4.17, residual support = 38.6: O HA ASP- 54 - HN ASP- 54 2.20 +/- 0.01 99.990% * 96.6687% (0.46 4.17 38.56) = 100.000% kept HA ILE 79 - HN ASP- 54 12.03 +/- 0.23 0.004% * 0.5992% (0.59 0.02 0.02) = 0.000% HA ILE 79 - HN LEU 71 11.78 +/- 0.22 0.004% * 0.3022% (0.30 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 54 16.19 +/- 0.77 0.001% * 0.7174% (0.71 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 18.90 +/- 0.67 0.000% * 0.5209% (0.51 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 19.66 +/- 0.16 0.000% * 0.3618% (0.36 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 71 19.32 +/- 0.33 0.000% * 0.2341% (0.23 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 23.23 +/- 0.44 0.000% * 0.2627% (0.26 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 23.70 +/- 0.35 0.000% * 0.2214% (0.22 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 21.18 +/- 0.21 0.000% * 0.1117% (0.11 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 2.31, residual support = 5.56: HB3 PHE 51 - HN ASP- 55 4.49 +/- 0.09 99.866% * 98.9172% (0.86 2.31 5.56) = 100.000% kept HB2 TYR 5 - HN ASP- 55 13.70 +/- 0.42 0.128% * 0.2154% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN ASP- 55 24.51 +/- 1.69 0.004% * 0.6272% (0.63 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 55 27.75 +/- 0.26 0.002% * 0.2402% (0.24 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 5.2, residual support = 14.1: HG3 GLN 56 - HN ASP- 55 3.98 +/- 0.35 91.594% * 98.9830% (0.82 5.20 14.07) = 99.990% kept HB2 GLN 56 - HN ASP- 55 6.10 +/- 0.14 8.379% * 0.1119% (0.24 0.02 14.07) = 0.010% HB2 LEU 28 - HN ASP- 55 19.30 +/- 0.93 0.008% * 0.3491% (0.75 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 55 18.49 +/- 0.27 0.010% * 0.1242% (0.27 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 55 19.94 +/- 0.57 0.007% * 0.1242% (0.27 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 55 23.41 +/- 0.90 0.002% * 0.3076% (0.66 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1824 (1.92, 8.28, 118.51 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 4.28, residual support = 14.1: HB3 GLN 56 - HN ASP- 55 4.91 +/- 0.26 99.781% * 98.1892% (0.86 4.28 14.07) = 99.999% kept HB3 GLU- 19 - HN ASP- 55 16.50 +/- 1.33 0.079% * 0.2993% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 55 16.20 +/- 0.24 0.080% * 0.1578% (0.30 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 55 22.00 +/- 1.03 0.013% * 0.4465% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 55 22.62 +/- 0.28 0.011% * 0.4149% (0.78 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 55 19.44 +/- 0.75 0.027% * 0.1030% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 55 24.15 +/- 0.34 0.007% * 0.3178% (0.60 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 55 33.58 +/- 2.70 0.001% * 0.0714% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (1.58, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 4.76, residual support = 56.8: HB2 LEU 57 - HN GLN 56 6.60 +/- 0.04 27.181% * 85.9213% (0.85 5.50 66.73) = 85.116% kept QD LYS+ 58 - HN GLN 56 6.65 +/- 1.08 29.007% * 7.9731% (0.91 0.47 0.02) = 8.429% kept HB3 LYS+ 58 - HN GLN 56 6.26 +/- 0.17 38.941% * 4.5253% (0.41 0.59 0.02) = 6.422% kept HB3 GLN 49 - HN GLN 56 8.98 +/- 0.56 4.553% * 0.1780% (0.48 0.02 0.02) = 0.030% HG2 ARG+ 47 - HN GLN 56 16.56 +/- 0.69 0.113% * 0.3354% (0.91 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLN 56 16.85 +/- 0.54 0.100% * 0.1647% (0.45 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLN 56 17.94 +/- 0.83 0.073% * 0.1647% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLN 56 21.16 +/- 0.90 0.025% * 0.3265% (0.88 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 56 25.63 +/- 0.64 0.008% * 0.0844% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 56 61.56 +/-11.35 0.000% * 0.3265% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 0.59, residual support = 0.02: HB3 LYS+ 58 - HN GLN 56 6.26 +/- 0.17 89.338% * 88.9497% (0.80 0.59 0.02) = 99.833% kept HB2 ARG+ 74 - HN GLN 56 11.72 +/- 0.50 2.160% * 3.3745% (0.90 0.02 0.02) = 0.092% QG2 THR 10 - HN GLN 56 9.50 +/- 0.70 8.140% * 0.6819% (0.18 0.02 0.02) = 0.070% HG LEU 28 - HN GLN 56 18.00 +/- 1.17 0.179% * 1.2921% (0.34 0.02 0.02) = 0.003% QB ALA 65 - HN GLN 56 20.03 +/- 0.18 0.084% * 1.9491% (0.52 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN GLN 56 19.52 +/- 0.23 0.098% * 0.7665% (0.20 0.02 0.02) = 0.001% QG LYS+ 119 - HN GLN 56 71.42 +/-12.60 0.000% * 2.9863% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.57, residual support = 232.5: O HG2 GLN 56 - HE22 GLN 56 3.89 +/- 0.25 100.000% *100.0000% (0.98 4.57 232.49) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: HB3 ASP- 83 - HN GLN 56 20.66 +/- 0.58 57.793% * 45.1266% (0.63 0.02 0.02) = 52.965% kept HG3 MET 26 - HN GLN 56 21.79 +/- 0.53 42.207% * 54.8734% (0.77 0.02 0.02) = 47.035% kept Distance limit 4.63 A violated in 20 structures by 14.21 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 6.81, residual support = 62.2: HG LEU 61 - HN THR 62 4.35 +/- 0.13 91.378% * 98.2219% (0.71 6.81 62.22) = 99.988% kept HG2 LYS+ 66 - HN THR 62 7.80 +/- 0.15 2.798% * 0.1614% (0.40 0.02 0.02) = 0.005% HG2 ARG+ 47 - HN THR 62 7.38 +/- 0.72 4.504% * 0.0802% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN THR 62 10.68 +/- 0.32 0.426% * 0.2121% (0.52 0.02 0.02) = 0.001% QD LYS+ 58 - HN THR 62 10.56 +/- 0.86 0.515% * 0.0898% (0.22 0.02 0.02) = 0.001% QD LYS+ 69 - HN THR 62 13.43 +/- 0.48 0.109% * 0.3323% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN THR 62 12.52 +/- 1.16 0.178% * 0.1480% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN THR 62 14.68 +/- 0.34 0.062% * 0.3229% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 62 16.77 +/- 0.85 0.029% * 0.2883% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN THR 62 52.75 +/- 8.71 0.000% * 0.0630% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN THR 62 62.28 +/- 9.53 0.000% * 0.0802% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 9.37, residual support = 191.7: HB3 LEU 57 - HN LYS+ 58 4.26 +/- 0.04 95.881% * 99.0506% (0.85 9.37 191.75) = 99.996% kept QG2 THR 10 - HN LYS+ 58 9.18 +/- 0.66 1.031% * 0.1930% (0.77 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN LYS+ 58 8.04 +/- 0.87 2.607% * 0.0376% (0.15 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LYS+ 58 12.51 +/- 0.80 0.165% * 0.2415% (0.97 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 58 11.91 +/- 0.20 0.201% * 0.0427% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 58 13.39 +/- 0.68 0.104% * 0.0376% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HN LYS+ 58 19.80 +/- 0.29 0.010% * 0.0752% (0.30 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 58 46.18 +/- 8.03 0.000% * 0.2388% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HN LYS+ 58 67.11 +/-11.46 0.000% * 0.0831% (0.33 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 0.0195, residual support = 0.0195: HA ILE 79 - HN GLY 59 8.02 +/- 0.18 86.630% * 23.7497% (0.25 0.02 0.02) = 88.485% kept HA ASP- 54 - HN GLY 59 12.23 +/- 0.21 6.963% * 18.3938% (0.19 0.02 0.02) = 5.509% kept HA THR 10 - HN GLY 59 14.21 +/- 0.55 2.865% * 28.4336% (0.30 0.02 0.02) = 3.503% kept HA ASN 12 - HN GLY 59 14.79 +/- 0.66 2.284% * 20.6470% (0.22 0.02 0.02) = 2.028% HA ASP- 83 - HN GLY 59 16.27 +/- 0.38 1.257% * 8.7759% (0.09 0.02 0.02) = 0.475% Distance limit 5.50 A violated in 20 structures by 2.37 A, eliminated. Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.499, support = 0.657, residual support = 1.33: HG3 LYS+ 66 - HN GLY 72 5.33 +/- 0.14 78.602% * 16.4543% (0.20 0.64 2.15) = 54.752% kept HB2 ARG+ 74 - HN GLY 72 7.20 +/- 0.36 13.773% * 76.9085% (0.87 0.68 0.35) = 44.842% kept HB3 LYS+ 58 - HN GLY 72 9.86 +/- 0.25 1.984% * 2.0134% (0.78 0.02 0.02) = 0.169% HG LEU 28 - HN GLY 72 9.45 +/- 1.26 3.748% * 0.8647% (0.33 0.02 0.02) = 0.137% QB ALA 65 - HN GLY 72 10.03 +/- 0.21 1.776% * 1.3044% (0.50 0.02 0.02) = 0.098% QG2 THR 10 - HN GLY 72 15.83 +/- 0.41 0.116% * 0.4563% (0.18 0.02 0.02) = 0.002% QG LYS+ 119 - HN GLY 72 65.05 +/-11.70 0.000% * 1.9985% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (1.26, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.68, support = 0.0198, residual support = 1.37: HG LEU 50 - HN GLY 72 8.05 +/- 0.18 29.069% * 17.2629% (0.89 0.02 3.01) = 45.169% kept HB3 LEU 61 - HN GLY 72 7.88 +/- 0.29 33.270% * 7.7567% (0.40 0.02 0.02) = 23.229% kept HG LEU 31 - HN GLY 72 10.04 +/- 0.79 8.378% * 15.9711% (0.82 0.02 0.02) = 12.044% kept HG13 ILE 79 - HN GLY 72 9.50 +/- 0.33 10.970% * 11.8844% (0.61 0.02 0.02) = 11.735% kept HB3 LEU 31 - HN GLY 72 10.23 +/- 0.40 7.022% * 5.9016% (0.30 0.02 0.02) = 3.730% kept HB3 LYS+ 58 - HN GLY 72 9.86 +/- 0.25 8.633% * 3.6791% (0.19 0.02 0.02) = 2.859% kept QG LYS+ 21 - HN GLY 72 12.61 +/- 0.52 2.018% * 3.8519% (0.20 0.02 0.02) = 0.700% QG2 THR 10 - HN GLY 72 15.83 +/- 0.41 0.506% * 8.5859% (0.44 0.02 0.02) = 0.391% QG LYS+ 99 - HN GLY 72 21.61 +/- 3.03 0.133% * 11.8844% (0.61 0.02 0.02) = 0.142% QB ALA 116 - HN GLY 72 53.31 +/- 9.70 0.001% * 13.2221% (0.68 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 1.07 A, eliminated. Peak unassigned. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 4.77, residual support = 18.5: HB3 ASP- 63 - HN ALA 65 4.26 +/- 0.49 91.504% * 98.5360% (0.23 4.77 18.48) = 99.931% kept QB MET 96 - HN ALA 65 7.32 +/- 1.42 7.428% * 0.7696% (0.43 0.02 0.02) = 0.063% HB3 ASP- 30 - HN ALA 65 9.79 +/- 0.56 1.055% * 0.4762% (0.27 0.02 0.02) = 0.006% HB2 ASP- 90 - HN ALA 65 19.53 +/- 1.15 0.012% * 0.2183% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.27, residual support = 4.27: QD1 LEU 28 - HN ALA 65 4.17 +/- 0.28 100.000% *100.0000% (0.42 4.27 4.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1836 (0.84, 7.99, 118.10 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 1.74, residual support = 2.18: HG LEU 71 - HN ALA 65 5.14 +/- 0.21 91.816% * 88.6330% (0.33 1.74 2.18) = 99.907% kept QD1 LEU 68 - HN ALA 65 8.93 +/- 0.26 3.462% * 1.0205% (0.33 0.02 0.02) = 0.043% QG2 ILE 79 - HN ALA 65 10.81 +/- 0.32 1.086% * 1.1976% (0.39 0.02 0.02) = 0.016% QD1 LEU 50 - HN ALA 65 10.55 +/- 0.23 1.254% * 0.5012% (0.16 0.02 0.02) = 0.008% QG2 VAL 84 - HN ALA 65 12.75 +/- 0.54 0.425% * 1.2327% (0.40 0.02 0.02) = 0.006% QG1 VAL 84 - HN ALA 65 13.38 +/- 0.42 0.312% * 1.3236% (0.43 0.02 0.02) = 0.005% QD1 ILE 9 - HN ALA 65 13.55 +/- 0.51 0.289% * 1.2887% (0.42 0.02 0.02) = 0.005% QD1 LEU 7 - HN ALA 65 11.29 +/- 0.60 0.859% * 0.2643% (0.09 0.02 0.02) = 0.003% QD2 LEU 37 - HN ALA 65 14.50 +/- 0.97 0.202% * 0.9173% (0.30 0.02 0.02) = 0.002% QG2 ILE 9 - HN ALA 65 15.40 +/- 0.52 0.132% * 1.3324% (0.44 0.02 0.02) = 0.002% QG2 VAL 39 - HN ALA 65 16.12 +/- 0.43 0.099% * 1.3354% (0.44 0.02 0.02) = 0.002% QG2 THR 10 - HN ALA 65 17.35 +/- 0.29 0.064% * 0.9533% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.347, support = 3.64, residual support = 19.2: O HA1 GLY 64 - HN GLY 64 2.46 +/- 0.23 81.618% * 90.9287% (0.35 3.64 19.22) = 99.953% kept QB SER 95 - HN GLY 64 3.58 +/- 0.76 18.022% * 0.1846% (0.13 0.02 0.02) = 0.045% HB THR 41 - HN GLY 86 6.41 +/- 0.66 0.316% * 0.4793% (0.33 0.02 0.02) = 0.002% HA VAL 39 - HN GLY 86 10.35 +/- 0.53 0.015% * 0.3906% (0.27 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 64 9.56 +/- 0.30 0.026% * 0.1505% (0.10 0.02 0.02) = 0.000% HA1 GLY 64 - HN GLY 86 18.43 +/- 0.79 0.001% * 1.2970% (0.90 0.02 0.02) = 0.000% QB SER 95 - HN GLY 86 15.83 +/- 0.87 0.001% * 0.4793% (0.33 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 86 20.73 +/- 0.55 0.000% * 1.4019% (0.97 0.02 0.02) = 0.000% QB SER 103 - HN GLY 86 26.58 +/- 5.66 0.000% * 1.4019% (0.97 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 86 18.26 +/- 0.56 0.001% * 0.3906% (0.27 0.02 0.02) = 0.000% QB SER 103 - HN GLY 64 22.67 +/- 2.55 0.000% * 0.5399% (0.37 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 18.22 +/- 0.40 0.000% * 0.1846% (0.13 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 18.11 +/- 0.35 0.001% * 0.1505% (0.10 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 64 24.83 +/- 0.80 0.000% * 0.5399% (0.37 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 41.59 +/- 9.90 0.000% * 0.2168% (0.15 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 48.03 +/-10.57 0.000% * 0.8522% (0.59 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 46.10 +/- 7.52 0.000% * 0.3282% (0.23 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 38.57 +/- 5.35 0.000% * 0.0835% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.52, residual support = 14.7: QD2 LEU 57 - HN ASP- 52 5.74 +/- 0.11 100.000% *100.0000% (0.99 6.52 14.69) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.24 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.55, residual support = 7.08: HA2 GLY 64 - HN LYS+ 66 4.47 +/- 0.61 100.000% *100.0000% (0.91 3.55 7.08) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.14, residual support = 6.75: QD1 LEU 28 - HN LYS+ 66 4.85 +/- 0.39 100.000% *100.0000% (0.95 3.14 6.75) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.01 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 7.47, residual support = 23.4: QD2 LEU 71 - HN SER 67 4.68 +/- 0.15 99.592% * 99.2253% (0.47 7.47 23.38) = 99.999% kept HB3 LEU 50 - HN SER 67 12.51 +/- 0.26 0.276% * 0.2658% (0.47 0.02 0.02) = 0.001% QB ALA 81 - HN SER 67 14.72 +/- 0.50 0.108% * 0.2347% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.87 +/- 0.27 0.024% * 0.2743% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (0.83, 8.69, 114.78 ppm): 11 chemical-shift based assignments, quality = 0.474, support = 7.48, residual support = 23.4: HG LEU 71 - HN SER 67 3.75 +/- 0.20 97.552% * 98.5260% (0.47 7.48 23.38) = 99.998% kept QD1 LEU 68 - HN SER 67 7.39 +/- 0.10 1.741% * 0.0551% (0.10 0.02 39.17) = 0.001% QD2 LEU 61 - HN SER 67 9.23 +/- 0.64 0.516% * 0.1801% (0.32 0.02 0.02) = 0.001% QG2 ILE 79 - HN SER 67 12.06 +/- 0.27 0.093% * 0.2326% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN SER 67 14.09 +/- 0.42 0.036% * 0.1145% (0.21 0.02 0.02) = 0.000% QG2 VAL 84 - HN SER 67 16.72 +/- 0.49 0.013% * 0.2230% (0.40 0.02 0.02) = 0.000% QG2 ILE 9 - HN SER 67 16.75 +/- 0.50 0.013% * 0.1465% (0.26 0.02 0.02) = 0.000% QG1 VAL 84 - HN SER 67 17.75 +/- 0.38 0.009% * 0.1355% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.87 +/- 0.27 0.006% * 0.1861% (0.34 0.02 0.02) = 0.000% QG2 VAL 39 - HN SER 67 19.13 +/- 0.42 0.006% * 0.1576% (0.28 0.02 0.02) = 0.000% QD2 LEU 37 - HN SER 67 16.35 +/- 0.83 0.015% * 0.0430% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1843 (0.60, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 4.98, residual support = 39.2: QD2 LEU 68 - HN SER 67 5.40 +/- 0.21 81.025% * 99.2927% (0.42 4.98 39.17) = 99.960% kept QB ALA 24 - HN SER 67 6.94 +/- 0.08 18.389% * 0.1629% (0.17 0.02 0.02) = 0.037% QD1 LEU 35 - HN SER 67 12.54 +/- 0.33 0.540% * 0.4766% (0.50 0.02 0.02) = 0.003% QG2 THR 10 - HN SER 67 18.87 +/- 0.27 0.045% * 0.0678% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 11 chemical-shift based assignments, quality = 0.469, support = 3.54, residual support = 33.9: HG2 MET 26 - HN LEU 68 5.20 +/- 0.63 50.608% * 46.4257% (0.42 3.77 54.40) = 55.739% kept HB2 ASP- 70 - HN LEU 68 5.44 +/- 0.12 36.868% * 50.5034% (0.53 3.25 8.04) = 44.172% kept HB2 ASP- 30 - HN LEU 68 7.07 +/- 0.24 7.491% * 0.3107% (0.53 0.02 0.02) = 0.055% HB2 ASP- 63 - HN LEU 68 8.08 +/- 0.38 3.542% * 0.3107% (0.53 0.02 0.02) = 0.026% HD3 ARG+ 74 - HN LEU 68 10.21 +/- 1.34 1.132% * 0.1694% (0.29 0.02 0.02) = 0.005% HE2 LYS+ 33 - HN LEU 68 12.98 +/- 0.76 0.212% * 0.4921% (0.84 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN LEU 68 15.78 +/- 1.01 0.066% * 0.4921% (0.84 0.02 0.02) = 0.001% HB2 PHE 51 - HN LEU 68 15.47 +/- 0.20 0.068% * 0.3769% (0.64 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 68 21.67 +/- 0.26 0.009% * 0.1872% (0.32 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 68 25.94 +/- 0.41 0.003% * 0.3769% (0.64 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 68 37.28 +/- 7.14 0.001% * 0.3550% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1845 (1.79, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 0.0198, residual support = 0.196: HB3 LYS+ 66 - HN LEU 68 6.73 +/- 0.32 63.944% * 25.9863% (0.84 0.02 0.30) = 62.938% kept QB GLU- 3 - HN LEU 68 7.74 +/- 0.33 28.278% * 28.9757% (0.94 0.02 0.02) = 31.035% kept HB2 LEU 61 - HN LEU 68 9.76 +/- 0.28 6.959% * 19.9036% (0.64 0.02 0.02) = 5.246% kept HD2 LYS+ 20 - HN LEU 68 13.99 +/- 0.51 0.819% * 25.1344% (0.81 0.02 0.02) = 0.780% Distance limit 5.50 A violated in 20 structures by 0.74 A, eliminated. Peak unassigned. Peak 1846 (1.92, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.366, support = 3.05, residual support = 40.9: HB2 LEU 71 - HN LEU 68 4.49 +/- 0.06 91.550% * 35.7649% (0.32 3.15 44.88) = 91.169% kept HB2 LYS+ 66 - HN LEU 68 7.37 +/- 0.37 5.122% * 61.7921% (0.84 2.07 0.30) = 8.813% kept HG3 GLU- 3 - HN LEU 68 8.27 +/- 0.82 2.902% * 0.1483% (0.21 0.02 0.02) = 0.012% HB3 LYS+ 33 - HN LEU 68 11.93 +/- 0.37 0.266% * 0.4576% (0.64 0.02 0.02) = 0.003% QB GLU- 94 - HN LEU 68 14.47 +/- 0.93 0.090% * 0.6429% (0.91 0.02 0.02) = 0.002% HB3 GLU- 19 - HN LEU 68 18.27 +/- 0.33 0.020% * 0.4310% (0.61 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 68 19.93 +/- 0.25 0.012% * 0.6603% (0.93 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 68 20.02 +/- 4.42 0.038% * 0.1028% (0.14 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.521, support = 3.78, residual support = 40.0: QD LYS+ 69 - HN LEU 68 6.16 +/- 0.45 24.479% * 63.1401% (0.75 3.81 42.26) = 50.891% kept HB3 LYS+ 69 - HN LEU 68 5.36 +/- 0.40 52.736% * 25.1972% (0.29 3.95 42.26) = 43.753% kept QD LYS+ 66 - HN LEU 68 6.44 +/- 0.36 16.977% * 9.5256% (0.21 2.07 0.30) = 5.325% kept HG LEU 61 - HN LEU 68 8.41 +/- 0.96 3.991% * 0.0921% (0.21 0.02 0.02) = 0.012% HG3 LYS+ 34 - HN LEU 68 10.62 +/- 0.88 0.888% * 0.3992% (0.91 0.02 0.02) = 0.012% QD LYS+ 58 - HN LEU 68 12.08 +/- 1.19 0.434% * 0.3455% (0.78 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN LEU 68 13.87 +/- 0.23 0.163% * 0.2056% (0.47 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN LEU 68 13.79 +/- 0.68 0.178% * 0.0921% (0.21 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LEU 68 17.24 +/- 0.59 0.045% * 0.3313% (0.75 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 68 15.37 +/- 0.21 0.088% * 0.1032% (0.23 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 68 19.61 +/- 0.23 0.020% * 0.2676% (0.61 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 68 50.97 +/-10.07 0.000% * 0.3004% (0.68 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 5.44, residual support = 31.5: HA SER 67 - HN LYS+ 69 4.30 +/- 0.12 92.712% * 98.6636% (0.76 5.44 31.46) = 99.980% kept HA SER 27 - HN LYS+ 69 6.64 +/- 0.20 7.003% * 0.2498% (0.52 0.02 0.02) = 0.019% HA LEU 61 - HN LYS+ 69 11.57 +/- 0.41 0.253% * 0.3628% (0.76 0.02 0.02) = 0.001% HA ARG+ 47 - HN LYS+ 69 17.71 +/- 0.28 0.019% * 0.2498% (0.52 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 69 20.86 +/- 0.22 0.007% * 0.3801% (0.79 0.02 0.02) = 0.000% HA PRO 17 - HN LYS+ 69 21.53 +/- 0.64 0.006% * 0.0939% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.654, support = 2.56, residual support = 5.8: HG3 LYS+ 66 - HN ASP- 70 3.47 +/- 0.22 99.272% * 96.7069% (0.65 2.56 5.80) = 99.996% kept QB ALA 65 - HN ASP- 70 8.65 +/- 0.14 0.464% * 0.6615% (0.57 0.02 0.02) = 0.003% HB2 ARG+ 74 - HN ASP- 70 9.90 +/- 0.30 0.199% * 0.2862% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 70 13.53 +/- 0.22 0.030% * 0.7315% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 70 14.39 +/- 0.52 0.021% * 0.7040% (0.61 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 70 17.42 +/- 0.57 0.007% * 0.1509% (0.13 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 70 22.07 +/- 0.35 0.002% * 0.6370% (0.55 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 17.97 +/- 0.34 0.006% * 0.1221% (0.11 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.538, support = 0.0195, residual support = 0.0195: HB3 LEU 61 - HN ASP- 70 9.27 +/- 0.27 46.661% * 17.4810% (0.53 0.02 0.02) = 49.602% kept HG LEU 31 - HN ASP- 70 10.72 +/- 0.75 20.587% * 21.3988% (0.65 0.02 0.02) = 26.789% kept HG LEU 50 - HN ASP- 70 11.35 +/- 0.19 13.815% * 18.9369% (0.57 0.02 0.02) = 15.909% kept HG13 ILE 79 - HN ASP- 70 11.70 +/- 0.32 11.689% * 7.4468% (0.22 0.02 0.02) = 5.294% kept HB3 LYS+ 58 - HN ASP- 70 13.53 +/- 0.22 4.841% * 3.9717% (0.12 0.02 0.02) = 1.169% QG2 THR 10 - HN ASP- 70 17.97 +/- 0.34 0.881% * 11.3886% (0.34 0.02 0.02) = 0.610% QG LYS+ 99 - HN ASP- 70 19.74 +/- 3.58 1.281% * 7.4468% (0.22 0.02 0.02) = 0.580% QG2 THR 85 - HN ASP- 70 22.36 +/- 0.44 0.238% * 2.9545% (0.09 0.02 0.02) = 0.043% QB ALA 116 - HN ASP- 70 51.52 +/- 9.81 0.006% * 8.9750% (0.27 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 6.84, residual support = 74.3: QD2 LEU 71 - HN ASP- 70 5.29 +/- 0.08 97.965% * 97.6396% (0.25 6.84 74.30) = 99.993% kept HB3 LEU 50 - HN ASP- 70 11.06 +/- 0.20 1.188% * 0.2856% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 32 - HN ASP- 70 13.00 +/- 0.46 0.456% * 0.3411% (0.30 0.02 0.02) = 0.002% QB ALA 81 - HN ASP- 70 14.69 +/- 0.50 0.219% * 0.6824% (0.59 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 70 17.97 +/- 0.34 0.064% * 0.7283% (0.63 0.02 0.02) = 0.000% QG2 THR 11 - HN ASP- 70 18.13 +/- 0.28 0.061% * 0.1897% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 70 18.97 +/- 0.21 0.046% * 0.1333% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.319, support = 7.19, residual support = 69.8: HG LEU 71 - HN ASP- 70 3.95 +/- 0.08 92.926% * 40.1011% (0.30 7.36 74.30) = 93.205% kept QD1 LEU 68 - HN ASP- 70 6.51 +/- 0.10 4.676% * 58.0228% (0.65 4.87 8.04) = 6.786% kept QD1 LEU 50 - HN ASP- 70 8.01 +/- 0.25 1.372% * 0.1669% (0.45 0.02 0.02) = 0.006% QD1 LEU 7 - HN ASP- 70 8.89 +/- 0.31 0.738% * 0.1089% (0.30 0.02 0.02) = 0.002% QG2 ILE 79 - HN ASP- 70 11.52 +/- 0.29 0.152% * 0.1473% (0.40 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 70 13.38 +/- 0.35 0.063% * 0.2344% (0.64 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 70 16.30 +/- 0.43 0.019% * 0.2178% (0.59 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 70 16.93 +/- 0.77 0.016% * 0.2298% (0.62 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 70 17.34 +/- 0.41 0.013% * 0.1571% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 17.97 +/- 0.34 0.011% * 0.1788% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 70 18.69 +/- 0.28 0.008% * 0.2242% (0.61 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 70 19.42 +/- 0.42 0.007% * 0.2107% (0.57 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 4.14, residual support = 6.9: QB ALA 24 - HN ASP- 70 5.00 +/- 0.04 97.986% * 99.2513% (0.65 4.14 6.90) = 99.994% kept QG1 VAL 4 - HN ASP- 70 10.41 +/- 0.14 1.209% * 0.4467% (0.61 0.02 0.02) = 0.006% QD1 LEU 35 - HN ASP- 70 12.49 +/- 0.33 0.410% * 0.1207% (0.16 0.02 0.02) = 0.001% QD1 ILE 48 - HN ASP- 70 12.82 +/- 0.38 0.350% * 0.0958% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 17.97 +/- 0.34 0.046% * 0.0856% (0.12 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.78, residual support = 6.71: HA ALA 24 - HN ASP- 70 5.76 +/- 0.08 77.610% * 90.1220% (0.57 2.85 6.90) = 97.220% kept HA2 GLY 25 - HN ASP- 70 7.11 +/- 0.15 22.110% * 9.0441% (0.35 0.47 0.02) = 2.779% kept HA LYS+ 32 - HN ASP- 70 14.82 +/- 0.37 0.272% * 0.2491% (0.22 0.02 0.02) = 0.001% HD3 PRO 17 - HN ASP- 70 26.46 +/- 0.90 0.009% * 0.5847% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 5.1, residual support = 54.9: HB3 ASP- 70 - HN LYS+ 69 5.62 +/- 0.23 92.387% * 98.4423% (0.95 5.10 54.86) = 99.990% kept HB3 ASP- 75 - HN LYS+ 69 9.22 +/- 0.57 5.191% * 0.0791% (0.20 0.02 0.02) = 0.005% QB ASN 29 - HN LYS+ 69 11.68 +/- 0.45 1.224% * 0.1946% (0.48 0.02 0.02) = 0.003% HB3 ASP- 6 - HN LYS+ 69 12.85 +/- 0.32 0.669% * 0.1643% (0.41 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN LYS+ 69 15.63 +/- 0.50 0.206% * 0.3690% (0.91 0.02 0.02) = 0.001% QE LYS+ 99 - HN LYS+ 69 20.85 +/- 4.30 0.237% * 0.1792% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 69 24.05 +/- 5.16 0.071% * 0.3781% (0.93 0.02 0.02) = 0.000% QB ASP- 105 - HN LYS+ 69 30.06 +/- 5.88 0.013% * 0.1234% (0.30 0.02 0.02) = 0.000% QB ASP- 112 - HN LYS+ 69 44.76 +/-10.00 0.002% * 0.0700% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.17 A, kept. Peak 1857 (1.25, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.829, support = 0.0196, residual support = 0.0196: HG LEU 31 - HN LYS+ 69 9.53 +/- 0.88 35.439% * 21.3988% (0.97 0.02 0.02) = 46.115% kept HB3 LEU 61 - HN LYS+ 69 10.10 +/- 0.22 23.401% * 17.4810% (0.79 0.02 0.02) = 24.875% kept HG LEU 50 - HN LYS+ 69 10.78 +/- 0.22 15.795% * 18.9369% (0.86 0.02 0.02) = 18.189% kept HG13 ILE 79 - HN LYS+ 69 10.45 +/- 0.28 19.229% * 7.4468% (0.34 0.02 0.02) = 8.708% kept HB3 LYS+ 58 - HN LYS+ 69 13.57 +/- 0.25 3.997% * 3.9717% (0.18 0.02 0.02) = 0.965% QG2 THR 10 - HN LYS+ 69 17.11 +/- 0.29 0.993% * 11.3886% (0.52 0.02 0.02) = 0.687% QG LYS+ 99 - HN LYS+ 69 20.19 +/- 3.68 0.929% * 7.4468% (0.34 0.02 0.02) = 0.420% QG2 THR 85 - HN LYS+ 69 22.14 +/- 0.45 0.212% * 2.9545% (0.13 0.02 0.02) = 0.038% QB ALA 116 - HN LYS+ 69 51.17 +/- 9.91 0.005% * 8.9750% (0.41 0.02 0.02) = 0.003% Distance limit 4.45 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.707, support = 0.0187, residual support = 2.35: HB2 ARG+ 74 - HN VAL 73 6.27 +/- 0.34 42.655% * 20.1155% (0.87 0.02 3.97) = 59.126% kept HG3 LYS+ 66 - HN VAL 73 6.50 +/- 0.08 33.800% * 10.3506% (0.45 0.02 0.02) = 24.109% kept HB3 LYS+ 58 - HN VAL 73 8.35 +/- 0.26 7.674% * 19.2831% (0.83 0.02 0.02) = 10.197% kept QB ALA 65 - HN VAL 73 10.54 +/- 0.16 1.865% * 18.4455% (0.80 0.02 0.02) = 2.371% HG LEU 28 - HN VAL 73 8.50 +/- 1.29 9.906% * 3.2810% (0.14 0.02 0.02) = 2.240% HG2 LYS+ 58 - HN VAL 73 9.53 +/- 0.55 3.676% * 7.2535% (0.31 0.02 0.02) = 1.837% QG2 THR 10 - HN VAL 73 13.85 +/- 0.38 0.367% * 3.9293% (0.17 0.02 0.02) = 0.099% QB ALA 13 - HN VAL 73 18.83 +/- 0.29 0.057% * 5.3024% (0.23 0.02 0.02) = 0.021% QG LYS+ 119 - HN VAL 73 64.95 +/-11.34 0.000% * 12.0391% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1859 (1.27, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.779, support = 1.37, residual support = 4.55: HG LEU 50 - HN VAL 73 5.91 +/- 0.21 45.558% * 64.9855% (0.77 1.50 5.31) = 85.215% kept HG13 ILE 79 - HN VAL 73 7.04 +/- 0.31 16.754% * 29.7843% (0.87 0.61 0.14) = 14.363% kept HG LEU 31 - HN VAL 73 8.04 +/- 0.82 8.319% * 0.6711% (0.59 0.02 0.02) = 0.161% HB3 LEU 31 - HN VAL 73 8.56 +/- 0.39 5.108% * 0.6711% (0.59 0.02 0.02) = 0.099% HB3 LEU 61 - HN VAL 73 7.06 +/- 0.27 15.975% * 0.2053% (0.18 0.02 0.02) = 0.094% HB3 LYS+ 58 - HN VAL 73 8.35 +/- 0.26 5.813% * 0.2518% (0.22 0.02 0.02) = 0.042% QG LYS+ 21 - HN VAL 73 11.18 +/- 0.49 1.032% * 0.5049% (0.45 0.02 0.02) = 0.015% HG12 ILE 48 - HN VAL 73 11.15 +/- 0.47 1.039% * 0.2053% (0.18 0.02 0.02) = 0.006% QG2 THR 10 - HN VAL 73 13.85 +/- 0.38 0.279% * 0.4917% (0.44 0.02 0.02) = 0.004% QG LYS+ 99 - HN VAL 73 21.57 +/- 2.85 0.031% * 0.9813% (0.87 0.02 0.02) = 0.001% QG LYS+ 92 - HN VAL 73 17.29 +/- 1.67 0.091% * 0.2310% (0.20 0.02 0.02) = 0.001% QB ALA 116 - HN VAL 73 53.22 +/- 9.47 0.000% * 1.0168% (0.90 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 16 structures by 0.37 A, eliminated. Peak unassigned. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 4.01, residual support = 18.7: HA VAL 73 - HN GLY 72 5.02 +/- 0.05 99.994% * 98.9588% (0.40 4.01 18.74) = 100.000% kept HB2 PHE 16 - HN GLY 72 25.49 +/- 0.51 0.006% * 1.0412% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.776, support = 5.89, residual support = 33.5: HB2 ASP- 70 - HN GLY 72 5.25 +/- 0.12 77.006% * 80.3208% (0.77 6.12 35.19) = 95.269% kept HD3 ARG+ 74 - HN GLY 72 7.20 +/- 1.19 16.656% * 18.3435% (0.89 1.22 0.35) = 4.706% kept HB2 ASP- 63 - HN GLY 72 8.10 +/- 0.30 5.770% * 0.2623% (0.77 0.02 0.02) = 0.023% HB2 ASP- 30 - HN GLY 72 12.41 +/- 0.30 0.444% * 0.2623% (0.77 0.02 0.02) = 0.002% HE3 LYS+ 33 - HN GLY 72 16.97 +/- 0.57 0.068% * 0.2623% (0.77 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 72 18.34 +/- 0.31 0.043% * 0.2712% (0.80 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 72 26.71 +/- 0.55 0.005% * 0.2311% (0.68 0.02 0.02) = 0.000% HB3 TYR 100 - HN GLY 72 26.01 +/- 3.43 0.009% * 0.0467% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 6.12, residual support = 35.2: HB3 ASP- 70 - HN GLY 72 5.10 +/- 0.14 98.865% * 98.4653% (0.65 6.12 35.19) = 99.998% kept HB2 ASP- 75 - HN GLY 72 11.12 +/- 0.60 0.982% * 0.1231% (0.25 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN GLY 72 15.39 +/- 0.50 0.136% * 0.3545% (0.71 0.02 0.02) = 0.000% QB MET 102 - HN GLY 72 25.96 +/- 4.32 0.014% * 0.3384% (0.68 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 72 32.32 +/- 4.93 0.003% * 0.3971% (0.80 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 72 47.13 +/- 9.53 0.001% * 0.3215% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 7.74, residual support = 74.3: HB3 ASP- 70 - HN LEU 71 3.48 +/- 0.22 99.514% * 97.4092% (0.67 7.74 74.30) = 100.000% kept HB2 ASP- 75 - HN GLU- 8 9.33 +/- 0.57 0.331% * 0.0216% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LEU 71 14.21 +/- 0.48 0.024% * 0.2774% (0.74 0.02 0.02) = 0.000% HB2 ASP- 75 - HN LEU 71 12.31 +/- 0.54 0.056% * 0.0963% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 54 12.81 +/- 0.59 0.042% * 0.0706% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 8 14.98 +/- 0.49 0.017% * 0.0623% (0.17 0.02 0.02) = 0.000% QB MET 102 - HN LEU 71 24.14 +/- 4.41 0.003% * 0.2647% (0.70 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 54 20.14 +/- 0.44 0.003% * 0.1843% (0.49 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLU- 8 17.45 +/- 0.23 0.007% * 0.0565% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 54 22.50 +/- 0.56 0.001% * 0.2032% (0.54 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 71 30.61 +/- 4.91 0.000% * 0.3107% (0.83 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 71 45.69 +/- 9.38 0.000% * 0.2515% (0.67 0.02 0.02) = 0.000% QB MET 102 - HN GLU- 8 29.30 +/- 3.67 0.000% * 0.0595% (0.16 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 54 36.35 +/- 3.51 0.000% * 0.1940% (0.52 0.02 0.02) = 0.000% QB ASP- 105 - HN GLU- 8 34.77 +/- 5.20 0.000% * 0.0698% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 54 42.12 +/- 4.77 0.000% * 0.2276% (0.60 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 54 55.56 +/-10.24 0.000% * 0.1843% (0.49 0.02 0.02) = 0.000% QB ASP- 112 - HN GLU- 8 48.47 +/-10.19 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.742, support = 7.94, residual support = 13.1: HA LEU 68 - HN GLY 72 4.21 +/- 0.09 92.921% * 98.0074% (0.74 7.94 13.10) = 99.979% kept HB3 SER 67 - HN GLY 72 6.61 +/- 0.55 6.844% * 0.2729% (0.82 0.02 0.02) = 0.021% QB SER 95 - HN GLY 72 11.76 +/- 0.33 0.200% * 0.2898% (0.87 0.02 0.02) = 0.001% HA LYS+ 33 - HN GLY 72 17.79 +/- 0.34 0.016% * 0.0912% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 72 22.43 +/- 0.48 0.004% * 0.2950% (0.89 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 72 22.94 +/- 0.29 0.004% * 0.2469% (0.74 0.02 0.02) = 0.000% HB THR 41 - HN GLY 72 24.40 +/- 0.47 0.002% * 0.2898% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 72 22.43 +/- 0.38 0.004% * 0.0737% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 72 24.34 +/- 0.84 0.003% * 0.0822% (0.25 0.02 0.02) = 0.000% QB SER 103 - HN GLY 72 28.22 +/- 4.69 0.002% * 0.0658% (0.20 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 72 43.52 +/- 7.59 0.000% * 0.2853% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1865 (2.20, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 3.58, residual support = 8.04: HB2 LEU 68 - HN ASP- 70 5.29 +/- 0.26 66.222% * 43.2353% (0.43 3.50 8.04) = 65.679% kept HG LEU 68 - HN ASP- 70 6.19 +/- 0.35 27.431% * 54.4754% (0.50 3.73 8.04) = 34.279% kept HG2 GLU- 3 - HN ASP- 70 9.20 +/- 0.78 2.907% * 0.3191% (0.55 0.02 0.02) = 0.021% HB2 MET 26 - HN ASP- 70 9.25 +/- 0.53 2.467% * 0.2919% (0.50 0.02 0.02) = 0.017% HG2 PRO 23 - HN ASP- 70 11.56 +/- 0.11 0.600% * 0.2163% (0.37 0.02 0.02) = 0.003% QG GLU- 98 - HN ASP- 70 17.20 +/- 3.72 0.186% * 0.1713% (0.30 0.02 0.02) = 0.001% QG GLU- 101 - HN ASP- 70 21.40 +/- 4.62 0.057% * 0.2010% (0.35 0.02 0.02) = 0.000% HG2 GLN 49 - HN ASP- 70 16.75 +/- 0.33 0.065% * 0.1303% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 70 22.20 +/- 0.69 0.012% * 0.3614% (0.62 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 70 21.63 +/- 0.70 0.014% * 0.2919% (0.50 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 70 21.19 +/- 0.39 0.016% * 0.2471% (0.43 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 70 20.01 +/- 0.50 0.023% * 0.0589% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 3.11, residual support = 3.11: HB2 ARG+ 74 - HN GLY 76 5.50 +/- 0.16 97.026% * 98.0054% (0.86 3.11 3.11) = 99.989% kept HB3 LYS+ 58 - HN GLY 76 11.05 +/- 0.11 1.498% * 0.5616% (0.76 0.02 0.02) = 0.009% QG2 THR 10 - HN GLY 76 11.95 +/- 0.21 0.934% * 0.1273% (0.17 0.02 0.02) = 0.001% HG LEU 28 - HN GLY 76 15.36 +/- 1.21 0.233% * 0.2412% (0.33 0.02 0.02) = 0.001% QB ALA 65 - HN GLY 76 17.63 +/- 0.31 0.091% * 0.3639% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 76 15.28 +/- 0.38 0.218% * 0.1431% (0.19 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 76 66.42 +/-12.34 0.000% * 0.5575% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.67, residual support = 41.0: HB2 ARG+ 74 - HN TYR 77 4.15 +/- 0.22 98.152% * 98.3017% (0.98 3.67 41.00) = 99.992% kept HB3 LYS+ 58 - HN TYR 77 8.50 +/- 0.10 1.410% * 0.4782% (0.87 0.02 16.69) = 0.007% QG2 THR 10 - HN TYR 77 11.20 +/- 0.27 0.265% * 0.1084% (0.20 0.02 0.02) = 0.000% HG LEU 28 - HN TYR 77 14.09 +/- 1.23 0.079% * 0.2054% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN TYR 77 14.08 +/- 0.23 0.069% * 0.1218% (0.22 0.02 0.02) = 0.000% QB ALA 65 - HN TYR 77 16.61 +/- 0.21 0.026% * 0.3098% (0.56 0.02 0.02) = 0.000% QG LYS+ 119 - HN TYR 77 66.93 +/-12.13 0.000% * 0.4747% (0.87 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1868 (1.66, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.94, support = 3.6, residual support = 30.8: HG LEU 7 - HN TYR 77 4.80 +/- 0.26 81.255% * 51.0610% (0.96 3.55 30.80) = 82.365% kept HB2 LEU 7 - HN TYR 77 6.16 +/- 0.26 18.586% * 47.7924% (0.83 3.84 30.80) = 17.634% kept HG2 LYS+ 34 - HN TYR 77 14.73 +/- 0.51 0.105% * 0.0460% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 77 17.71 +/- 0.83 0.036% * 0.0829% (0.28 0.02 0.02) = 0.000% QD LYS+ 99 - HN TYR 77 26.26 +/- 3.22 0.006% * 0.2974% (1.00 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 77 21.70 +/- 1.85 0.012% * 0.1225% (0.41 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 77 63.83 +/-12.11 0.000% * 0.2954% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 77 67.61 +/-12.19 0.000% * 0.1687% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 70.94 +/-12.92 0.000% * 0.1336% (0.45 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.67, residual support = 41.0: HB3 ARG+ 74 - HN TYR 77 5.27 +/- 0.24 95.119% * 99.8548% (0.83 3.67 41.00) = 99.993% kept QD2 LEU 31 - HN TYR 77 8.76 +/- 0.34 4.881% * 0.1452% (0.22 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.534, support = 1.46, residual support = 1.12: HB2 TYR 5 - HN TYR 77 4.76 +/- 0.28 90.179% * 29.7997% (0.56 1.02 1.04) = 79.977% kept HB2 ASP- 6 - HN TYR 77 6.96 +/- 0.20 9.791% * 68.7134% (0.41 3.24 1.46) = 20.022% kept HG2 GLU- 36 - HN TYR 77 21.24 +/- 0.38 0.012% * 1.0238% (0.99 0.02 0.02) = 0.000% QB ASN 88 - HN TYR 77 20.31 +/- 1.36 0.018% * 0.4631% (0.45 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 3.1, residual support = 9.12: HB2 ASP- 75 - HN TYR 77 5.05 +/- 0.13 99.754% * 91.6700% (0.28 3.10 9.12) = 99.996% kept HB3 ASP- 70 - HN TYR 77 14.45 +/- 0.25 0.182% * 1.5454% (0.72 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN TYR 77 17.50 +/- 0.54 0.058% * 1.7041% (0.80 0.02 0.02) = 0.001% QB MET 102 - HN TYR 77 30.39 +/- 4.14 0.004% * 1.6264% (0.76 0.02 0.02) = 0.000% QB ASP- 105 - HN TYR 77 35.97 +/- 5.32 0.001% * 1.9086% (0.89 0.02 0.02) = 0.000% QB ASP- 112 - HN TYR 77 49.65 +/-10.16 0.000% * 1.5454% (0.72 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 0.02, residual support = 0.141: HA VAL 73 - HN ILE 79 7.68 +/- 0.28 100.000% *100.0000% (0.82 0.02 0.14) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.609, support = 0.0199, residual support = 7.81: HB2 TYR 5 - HN ILE 79 8.14 +/- 0.25 24.929% * 59.7922% (0.89 0.02 0.02) = 59.649% kept HB3 PHE 51 - HN ILE 79 6.76 +/- 0.20 74.569% * 13.3414% (0.20 0.02 19.59) = 39.812% kept HG2 GLU- 36 - HN ILE 79 15.60 +/- 0.33 0.501% * 26.8664% (0.40 0.02 0.02) = 0.539% Distance limit 5.50 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.649, support = 8.48, residual support = 60.5: HB ILE 79 - HN HIS 80 4.54 +/- 0.10 73.525% * 84.5162% (0.66 8.73 58.22) = 95.636% kept HG3 GLN 49 - HN HIS 80 5.64 +/- 0.19 20.344% * 13.8917% (0.33 2.89 109.98) = 4.349% kept HG3 GLU- 60 - HN HIS 80 8.09 +/- 0.45 2.442% * 0.1823% (0.63 0.02 0.02) = 0.007% QB MET 18 - HN HIS 80 8.98 +/- 0.37 1.275% * 0.1771% (0.61 0.02 0.02) = 0.003% HB ILE 9 - HN HIS 80 8.78 +/- 0.23 1.438% * 0.1039% (0.36 0.02 0.02) = 0.002% HG3 MET 46 - HN HIS 80 10.45 +/- 0.56 0.523% * 0.1509% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN HIS 80 12.67 +/- 0.49 0.161% * 0.1357% (0.47 0.02 0.02) = 0.000% HB2 GLU- 19 - HN HIS 80 13.11 +/- 0.57 0.133% * 0.0549% (0.19 0.02 0.02) = 0.000% QG MET 96 - HN HIS 80 17.30 +/- 1.94 0.032% * 0.1357% (0.47 0.02 0.02) = 0.000% HB3 MET 26 - HN HIS 80 13.54 +/- 0.52 0.108% * 0.0391% (0.13 0.02 0.02) = 0.000% QB LYS+ 99 - HN HIS 80 21.94 +/- 2.48 0.008% * 0.1936% (0.66 0.02 0.02) = 0.000% HB VAL 97 - HN HIS 80 20.85 +/- 1.91 0.010% * 0.1509% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN HIS 80 27.85 +/- 3.10 0.003% * 0.0812% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HN HIS 80 58.94 +/-10.26 0.000% * 0.1868% (0.64 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1875 (1.80, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.191, support = 0.0197, residual support = 0.0197: HB2 LEU 61 - HN HIS 80 7.98 +/- 0.33 24.713% * 11.9058% (0.25 0.02 0.02) = 35.972% kept HG LEU 35 - HN HIS 80 7.27 +/- 1.03 44.845% * 6.2779% (0.13 0.02 0.02) = 34.419% kept HB2 LEU 35 - HN HIS 80 8.05 +/- 0.32 22.416% * 6.2779% (0.13 0.02 0.02) = 17.205% kept HB3 MET 46 - HN HIS 80 10.07 +/- 0.70 6.306% * 10.8208% (0.23 0.02 0.02) = 8.342% kept HD2 LYS+ 20 - HN HIS 80 12.95 +/- 0.34 1.263% * 17.9599% (0.38 0.02 0.02) = 2.773% kept QB GLU- 3 - HN HIS 80 17.56 +/- 0.25 0.212% * 27.5171% (0.59 0.02 0.02) = 0.713% HB3 LYS+ 66 - HN HIS 80 17.11 +/- 0.20 0.245% * 19.2407% (0.41 0.02 0.02) = 0.576% Distance limit 5.50 A violated in 16 structures by 0.72 A, eliminated. Peak unassigned. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.608, support = 5.36, residual support = 110.0: HB3 GLN 49 - HN HIS 80 3.93 +/- 0.28 95.082% * 97.9267% (0.61 5.36 109.98) = 99.992% kept HB3 LYS+ 58 - HN HIS 80 7.47 +/- 0.32 2.096% * 0.1342% (0.22 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN HIS 80 8.92 +/- 0.64 0.858% * 0.1390% (0.23 0.02 0.02) = 0.001% HB2 LEU 57 - HN HIS 80 9.47 +/- 0.34 0.535% * 0.1984% (0.33 0.02 0.02) = 0.001% QD LYS+ 58 - HN HIS 80 9.04 +/- 0.57 0.674% * 0.1258% (0.21 0.02 0.02) = 0.001% HB VAL 73 - HN HIS 80 9.99 +/- 0.31 0.372% * 0.1530% (0.25 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 80 13.08 +/- 0.50 0.076% * 0.3762% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN HIS 80 12.09 +/- 0.89 0.130% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HN HIS 80 16.25 +/- 0.49 0.021% * 0.4067% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN HIS 80 12.93 +/- 0.56 0.082% * 0.0714% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN HIS 80 13.80 +/- 0.38 0.055% * 0.0907% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN HIS 80 16.59 +/- 0.59 0.019% * 0.1390% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HN HIS 80 55.19 +/-10.30 0.000% * 0.1676% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1877 (1.44, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.433, support = 4.15, residual support = 25.2: HG2 ARG+ 78 - HN HIS 80 5.22 +/- 1.06 49.428% * 52.0492% (0.63 2.12 1.32) = 57.900% kept HG12 ILE 79 - HN HIS 80 5.24 +/- 0.19 40.440% * 46.1355% (0.17 6.96 58.22) = 41.989% kept HB3 LYS+ 58 - HN HIS 80 7.47 +/- 0.32 4.690% * 0.5310% (0.68 0.02 0.02) = 0.056% HG13 ILE 9 - HN HIS 80 7.99 +/- 0.60 3.862% * 0.5214% (0.66 0.02 0.02) = 0.045% HG2 LYS+ 58 - HN HIS 80 10.02 +/- 0.59 0.934% * 0.2589% (0.33 0.02 0.02) = 0.005% QB ALA 13 - HN HIS 80 10.64 +/- 0.17 0.572% * 0.3226% (0.41 0.02 0.02) = 0.004% HG3 LYS+ 66 - HN HIS 80 14.88 +/- 0.26 0.073% * 0.1814% (0.23 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.374, support = 3.46, residual support = 37.5: QB ALA 81 - HN HIS 80 4.92 +/- 0.15 54.501% * 34.3855% (0.21 4.84 55.57) = 59.801% kept QG2 THR 10 - HN HIS 80 5.29 +/- 0.38 36.773% * 27.5185% (0.63 1.28 10.41) = 32.291% kept QG2 THR 11 - HN HIS 80 6.99 +/- 0.13 6.638% * 37.2305% (0.57 1.94 11.40) = 7.886% kept HG3 LYS+ 32 - HN HIS 80 9.60 +/- 0.79 1.134% * 0.4509% (0.66 0.02 0.02) = 0.016% HG3 LYS+ 20 - HN HIS 80 11.74 +/- 0.33 0.299% * 0.3341% (0.49 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN HIS 80 10.35 +/- 0.34 0.655% * 0.0806% (0.12 0.02 0.02) = 0.002% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 3.83, residual support = 20.4: HB2 GLN 49 - HN ALA 81 5.81 +/- 0.33 52.528% * 97.0180% (0.91 3.88 20.66) = 98.658% kept HG2 MET 46 - HN ALA 81 5.98 +/- 0.41 44.927% * 1.5150% (0.16 0.33 0.02) = 1.318% HB VAL 84 - HN ALA 81 11.07 +/- 0.30 1.120% * 0.5171% (0.94 0.02 0.14) = 0.011% HB3 TYR 22 - HN ALA 81 12.02 +/- 0.35 0.695% * 0.5171% (0.94 0.02 0.02) = 0.007% HG2 GLU- 19 - HN ALA 81 11.92 +/- 0.49 0.730% * 0.4329% (0.79 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 11 structures by 0.35 A, eliminated. Peak unassigned. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.851, support = 4.5, residual support = 20.9: HB ILE 79 - HN ALA 81 6.07 +/- 0.13 35.787% * 75.1899% (0.92 4.91 24.13) = 84.979% kept HB ILE 9 - HN ALA 81 6.65 +/- 0.48 21.987% * 19.7180% (0.49 2.40 3.21) = 13.691% kept HG3 MET 46 - HN ALA 81 7.36 +/- 0.45 12.238% * 2.8256% (0.72 0.24 0.02) = 1.092% QB MET 18 - HN ALA 81 6.66 +/- 0.34 20.941% * 0.2801% (0.84 0.02 0.02) = 0.185% HG3 GLN 49 - HN ALA 81 8.37 +/- 0.35 5.449% * 0.1520% (0.46 0.02 20.66) = 0.026% HG3 GLU- 60 - HN ALA 81 10.07 +/- 0.44 1.768% * 0.2883% (0.87 0.02 0.02) = 0.016% HB3 LYS+ 34 - HN ALA 81 11.01 +/- 0.45 1.028% * 0.2145% (0.65 0.02 0.02) = 0.007% HB2 GLU- 19 - HN ALA 81 12.53 +/- 0.46 0.466% * 0.0868% (0.26 0.02 0.02) = 0.001% QG MET 96 - HN ALA 81 17.51 +/- 2.40 0.094% * 0.2145% (0.65 0.02 0.02) = 0.001% HB3 MET 26 - HN ALA 81 14.65 +/- 0.45 0.183% * 0.0618% (0.19 0.02 0.02) = 0.000% QB LYS+ 99 - HN ALA 81 21.61 +/- 2.82 0.025% * 0.3061% (0.92 0.02 0.02) = 0.000% HB VAL 97 - HN ALA 81 21.16 +/- 2.23 0.026% * 0.2387% (0.72 0.02 0.02) = 0.000% QG MET 102 - HN ALA 81 27.12 +/- 3.22 0.007% * 0.1284% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN ALA 81 57.63 +/-10.76 0.000% * 0.2954% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 1881 (1.84, 8.69, 131.78 ppm): 9 chemical-shift based assignments, quality = 0.592, support = 2.06, residual support = 11.1: HB VAL 82 - HN ALA 81 5.32 +/- 0.81 29.783% * 46.5882% (0.53 2.78 20.81) = 46.452% kept HG LEU 35 - HN ALA 81 5.46 +/- 1.12 31.966% * 34.7149% (0.65 1.71 2.60) = 37.151% kept HB2 LEU 35 - HN ALA 81 5.33 +/- 0.58 29.590% * 16.4521% (0.65 0.81 2.60) = 16.298% kept QB LYS+ 32 - HN ALA 81 7.13 +/- 0.32 4.422% * 0.3353% (0.53 0.02 0.02) = 0.050% HB3 MET 46 - HN ALA 81 7.83 +/- 0.56 2.890% * 0.2883% (0.46 0.02 0.02) = 0.028% HG2 LYS+ 32 - HN ALA 81 10.11 +/- 0.61 0.603% * 0.5870% (0.93 0.02 0.02) = 0.012% HB2 LEU 50 - HN ALA 81 10.88 +/- 0.25 0.342% * 0.5909% (0.94 0.02 0.02) = 0.007% HG3 PRO 17 - HN ALA 81 11.37 +/- 0.97 0.271% * 0.3116% (0.49 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN ALA 81 12.84 +/- 0.48 0.132% * 0.1318% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.266, support = 5.81, residual support = 29.1: QG2 THR 10 - HN ALA 81 4.10 +/- 0.31 81.206% * 24.0308% (0.13 6.96 37.69) = 75.705% kept HG13 ILE 9 - HN ALA 81 6.11 +/- 0.70 10.771% * 44.6150% (0.72 2.33 3.21) = 18.642% kept HG2 ARG+ 78 - HN ALA 81 7.00 +/- 1.08 4.884% * 29.5454% (0.61 1.82 0.02) = 5.599% kept QB ALA 13 - HN ALA 81 7.18 +/- 0.19 2.897% * 0.4489% (0.84 0.02 0.02) = 0.050% HB3 LYS+ 58 - HN ALA 81 11.77 +/- 0.30 0.153% * 0.4961% (0.93 0.02 0.02) = 0.003% HG2 LYS+ 58 - HN ALA 81 14.28 +/- 0.59 0.050% * 0.4008% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ALA 81 17.60 +/- 0.35 0.014% * 0.3238% (0.61 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 81 15.93 +/- 0.25 0.025% * 0.1392% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (1.27, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.46, support = 6.89, residual support = 37.3: QG2 THR 10 - HN ALA 81 4.10 +/- 0.31 92.166% * 41.9478% (0.45 6.96 37.69) = 96.782% kept HG13 ILE 79 - HN ALA 81 7.76 +/- 0.24 2.258% * 56.6782% (0.89 4.71 24.13) = 3.204% kept HG LEU 31 - HN ALA 81 8.67 +/- 0.64 1.297% * 0.1645% (0.61 0.02 0.02) = 0.005% HG12 ILE 48 - HN ALA 81 7.33 +/- 0.34 3.062% * 0.0503% (0.19 0.02 30.83) = 0.004% HG LEU 50 - HN ALA 81 10.31 +/- 0.19 0.396% * 0.2124% (0.79 0.02 0.02) = 0.002% HB3 LEU 31 - HN ALA 81 10.57 +/- 0.48 0.357% * 0.1645% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 81 11.77 +/- 0.30 0.178% * 0.0617% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 81 13.56 +/- 0.38 0.079% * 0.1238% (0.46 0.02 0.02) = 0.000% HB3 LEU 61 - HN ALA 81 12.07 +/- 0.36 0.153% * 0.0503% (0.19 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 81 15.18 +/- 1.26 0.047% * 0.0566% (0.21 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 81 22.35 +/- 2.86 0.006% * 0.2406% (0.89 0.02 0.02) = 0.000% QB ALA 116 - HN ALA 81 53.00 +/- 9.79 0.000% * 0.2493% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.609, support = 2.72, residual support = 10.7: HG2 MET 46 - HN VAL 82 3.00 +/- 0.26 97.869% * 96.7121% (0.61 2.72 10.67) = 99.977% kept HG2 GLN 49 - HN VAL 82 6.15 +/- 0.91 2.062% * 1.0266% (0.88 0.02 4.47) = 0.022% HG3 GLU- 36 - HN VAL 82 10.63 +/- 0.60 0.057% * 0.4644% (0.40 0.02 0.02) = 0.000% QG GLU- 94 - HN VAL 82 14.42 +/- 1.04 0.011% * 0.8985% (0.77 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 82 19.43 +/- 0.35 0.001% * 0.8985% (0.77 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 6 chemical-shift based assignments, quality = 0.502, support = 5.23, residual support = 45.5: HB3 ARG+ 47 - HN VAL 82 2.85 +/- 0.27 99.847% * 97.6182% (0.50 5.23 45.53) = 99.999% kept HG12 ILE 79 - HN VAL 82 9.75 +/- 0.26 0.072% * 0.3997% (0.54 0.02 0.02) = 0.000% QG LYS+ 33 - HN VAL 82 11.51 +/- 0.41 0.026% * 0.4526% (0.61 0.02 0.02) = 0.000% HG12 ILE 9 - HN VAL 82 10.78 +/- 0.67 0.041% * 0.2473% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 82 13.24 +/- 0.46 0.012% * 0.6247% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN VAL 82 18.10 +/- 0.41 0.002% * 0.6575% (0.89 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 4.18, residual support = 54.7: HG3 MET 46 - HN VAL 84 4.27 +/- 0.72 98.680% * 95.6207% (0.57 4.18 54.74) = 99.996% kept HG3 GLU- 60 - HN VAL 84 10.61 +/- 0.46 0.666% * 0.3169% (0.40 0.02 0.02) = 0.002% HB ILE 9 - HN VAL 84 14.92 +/- 0.40 0.083% * 0.6130% (0.76 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN VAL 84 15.25 +/- 0.37 0.071% * 0.5132% (0.64 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 84 18.00 +/- 3.87 0.216% * 0.1238% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN VAL 84 13.74 +/- 0.38 0.138% * 0.1573% (0.20 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 84 19.43 +/- 0.60 0.017% * 0.7005% (0.87 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 84 14.51 +/- 0.46 0.092% * 0.1238% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN VAL 84 23.59 +/- 4.28 0.014% * 0.6685% (0.83 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 84 21.30 +/- 0.52 0.009% * 0.7052% (0.88 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 84 20.28 +/- 0.59 0.012% * 0.4572% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.444, support = 5.65, residual support = 43.9: HB3 MET 46 - HN VAL 84 5.25 +/- 0.38 62.347% * 60.2389% (0.43 6.29 54.74) = 77.906% kept HB VAL 82 - HN VAL 84 6.28 +/- 1.14 28.026% * 37.9197% (0.50 3.40 5.75) = 22.044% kept QB LYS+ 32 - HN VAL 84 7.83 +/- 0.40 6.037% * 0.2229% (0.50 0.02 0.02) = 0.028% HB2 LEU 35 - HN VAL 84 9.37 +/- 0.47 2.000% * 0.2704% (0.61 0.02 0.02) = 0.011% HG2 LYS+ 32 - HN VAL 84 11.08 +/- 0.39 0.735% * 0.3902% (0.87 0.02 0.02) = 0.006% HG LEU 35 - HN VAL 84 11.18 +/- 0.85 0.740% * 0.2704% (0.61 0.02 0.02) = 0.004% HB2 LEU 50 - HN VAL 84 16.95 +/- 0.45 0.057% * 0.3928% (0.88 0.02 0.02) = 0.000% HG3 PRO 17 - HN VAL 84 19.77 +/- 0.78 0.025% * 0.2071% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 84 18.50 +/- 0.66 0.034% * 0.0876% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.143, support = 4.49, residual support = 43.0: O HA THR 85 - HN GLY 86 3.44 +/- 0.10 59.307% * 83.4597% (0.16 4.48 47.13) = 89.198% kept HA VAL 84 - HN GLY 86 3.68 +/- 0.20 40.335% * 14.8593% (0.03 4.55 8.52) = 10.801% kept HA GLU- 89 - HN GLY 86 8.69 +/- 0.61 0.251% * 0.1400% (0.06 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLY 86 11.38 +/- 1.20 0.069% * 0.1400% (0.06 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 86 13.35 +/- 0.61 0.019% * 0.1400% (0.06 0.02 0.02) = 0.000% HB THR 14 - HN GLY 86 14.02 +/- 0.76 0.014% * 0.1152% (0.05 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 86 22.23 +/- 4.37 0.003% * 0.1400% (0.06 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 86 21.51 +/- 3.54 0.002% * 0.0831% (0.04 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 86 26.44 +/- 0.41 0.000% * 0.3444% (0.15 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 33.64 +/- 0.45 0.000% * 0.3346% (0.14 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 35.35 +/- 0.86 0.000% * 0.1400% (0.06 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 67.75 +/-12.93 0.000% * 0.1037% (0.04 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.156, support = 5.26, residual support = 47.1: QG2 THR 85 - HN GLY 86 2.70 +/- 0.38 99.983% * 99.6349% (0.16 5.26 47.13) = 100.000% kept QG2 THR 10 - HN GLY 86 12.18 +/- 0.39 0.016% * 0.2347% (0.10 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 18.11 +/- 0.58 0.002% * 0.1304% (0.05 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.152, support = 2.51, residual support = 5.55: O QA GLY 86 - HN GLY 86 2.23 +/- 0.03 98.192% * 97.3739% (0.15 2.51 5.55) = 99.994% kept QA GLY 87 - HN GLY 86 4.36 +/- 0.11 1.797% * 0.3020% (0.06 0.02 0.59) = 0.006% HA GLU- 36 - HN GLY 86 10.22 +/- 0.52 0.011% * 0.3308% (0.06 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 21.19 +/- 0.87 0.000% * 0.4556% (0.09 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 23.69 +/- 0.39 0.000% * 0.7766% (0.15 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 27.22 +/- 0.42 0.000% * 0.7612% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 5.69, residual support = 45.7: T HN THR 85 - HN GLY 86 2.41 +/- 0.20 90.563% * 72.5697% (0.14 5.76 47.13) = 96.267% kept T HN VAL 84 - HN GLY 86 3.90 +/- 0.53 9.385% * 27.1517% (0.08 3.84 8.52) = 3.733% kept HN VAL 82 - HN GLY 86 8.68 +/- 0.47 0.051% * 0.1414% (0.08 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 16.13 +/- 0.56 0.001% * 0.0647% (0.04 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 34.24 +/- 2.48 0.000% * 0.0725% (0.04 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1893 (2.19, 8.34, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.05, residual support = 14.4: QG GLU- 89 - HN ASN 88 5.09 +/- 0.28 99.114% * 92.6596% (0.97 2.05 14.37) = 99.996% kept HG3 GLU- 36 - HN ASN 88 14.11 +/- 0.93 0.247% * 0.6349% (0.68 0.02 0.02) = 0.002% HB2 GLU- 36 - HN ASN 88 14.12 +/- 0.97 0.251% * 0.3469% (0.37 0.02 0.02) = 0.001% HB ILE 48 - HN ASN 88 13.94 +/- 1.12 0.285% * 0.1829% (0.20 0.02 0.02) = 0.001% QG GLU- 98 - HN ASN 88 21.11 +/- 3.03 0.037% * 0.7063% (0.76 0.02 0.02) = 0.000% QG GLU- 101 - HN ASN 88 24.27 +/- 4.28 0.024% * 0.7720% (0.83 0.02 0.02) = 0.000% HG LEU 68 - HN ASN 88 23.45 +/- 1.18 0.011% * 0.9059% (0.97 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASN 88 24.33 +/- 0.76 0.009% * 0.8532% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HN ASN 88 24.83 +/- 0.77 0.008% * 0.9059% (0.97 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASN 88 24.71 +/- 1.16 0.008% * 0.8532% (0.92 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASN 88 32.12 +/- 1.46 0.002% * 0.9222% (0.99 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASN 88 27.55 +/- 0.65 0.004% * 0.2570% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 0.428, residual support = 0.428: QG2 THR 85 - HN ASN 88 5.52 +/- 0.41 98.222% * 93.2324% (0.92 0.43 0.43) = 99.948% kept QG2 THR 10 - HN ASN 88 11.56 +/- 0.76 1.574% * 2.7846% (0.59 0.02 0.02) = 0.048% HB3 LEU 61 - HN ASN 88 18.21 +/- 1.09 0.103% * 3.0500% (0.64 0.02 0.02) = 0.003% HG LEU 31 - HN ASN 88 18.46 +/- 1.41 0.101% * 0.9330% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 3.87, residual support = 10.6: QB ALA 13 - HD22 ASN 88 4.95 +/- 0.40 93.482% * 97.5985% (0.81 3.87 10.57) = 99.993% kept QG2 THR 10 - HD22 ASN 88 8.22 +/- 0.73 5.977% * 0.0777% (0.12 0.02 0.02) = 0.005% HG13 ILE 9 - HD22 ASN 88 14.03 +/- 1.06 0.237% * 0.4303% (0.69 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD22 ASN 88 14.86 +/- 1.62 0.177% * 0.3642% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD22 ASN 88 17.72 +/- 1.32 0.058% * 0.5579% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 88 19.94 +/- 1.45 0.028% * 0.4508% (0.72 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 88 19.09 +/- 0.62 0.032% * 0.1565% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 88 23.65 +/- 0.99 0.009% * 0.3642% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 0.019, residual support = 0.019: HB2 MET 46 - HN ASP- 90 11.29 +/- 1.12 78.064% * 5.3430% (0.25 0.02 0.02) = 64.736% kept HB3 GLU- 36 - HN ASP- 90 15.94 +/- 1.26 10.328% * 10.8798% (0.50 0.02 0.02) = 17.439% kept HB2 LYS+ 33 - HN ASP- 90 20.03 +/- 1.08 2.531% * 15.3877% (0.71 0.02 0.02) = 6.045% kept HG2 PRO 17 - HN ASP- 90 22.97 +/- 1.36 1.274% * 19.0469% (0.88 0.02 0.02) = 3.766% kept HB ILE 9 - HN ASP- 90 19.43 +/- 1.22 3.351% * 5.3430% (0.25 0.02 0.02) = 2.779% kept HB3 MET 26 - HN ASP- 90 24.02 +/- 1.34 0.897% * 12.4315% (0.57 0.02 0.02) = 1.731% HB2 GLU- 19 - HN ASP- 90 25.52 +/- 1.50 0.650% * 10.1105% (0.47 0.02 0.02) = 1.020% HB3 LYS+ 34 - HN ASP- 90 21.38 +/- 1.17 1.735% * 3.3655% (0.16 0.02 0.02) = 0.906% HG3 PRO 23 - HN ASP- 90 26.73 +/- 1.24 0.468% * 10.8798% (0.50 0.02 0.02) = 0.791% QG MET 102 - HN ASP- 90 27.82 +/- 4.21 0.702% * 7.2123% (0.33 0.02 0.02) = 0.785% Distance limit 4.75 A violated in 20 structures by 6.15 A, eliminated. Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.765, support = 0.0193, residual support = 0.0193: HB VAL 82 - HN ASP- 90 8.60 +/- 1.74 53.339% * 15.2178% (0.89 0.02 0.02) = 68.377% kept QB GLU- 60 - HN ASP- 90 9.53 +/- 1.42 32.241% * 8.0064% (0.47 0.02 0.02) = 21.745% kept QB LYS+ 32 - HN ASP- 90 12.61 +/- 0.99 4.934% * 15.2178% (0.89 0.02 0.02) = 6.325% kept HG2 LYS+ 32 - HN ASP- 90 16.29 +/- 1.08 1.085% * 7.4073% (0.43 0.02 0.02) = 0.677% HB2 LEU 50 - HN ASP- 90 17.37 +/- 1.92 0.822% * 9.2301% (0.54 0.02 0.02) = 0.639% HB2 LYS+ 58 - HN ASP- 90 18.13 +/- 1.83 0.615% * 12.1855% (0.71 0.02 0.02) = 0.632% HB VAL 39 - HN ASP- 90 13.64 +/- 0.96 3.279% * 2.0595% (0.12 0.02 0.02) = 0.569% HB2 LEU 35 - HN ASP- 90 15.07 +/- 1.17 1.719% * 2.3480% (0.14 0.02 0.02) = 0.340% HG3 PRO 17 - HN ASP- 90 21.97 +/- 1.48 0.218% * 15.1841% (0.89 0.02 0.02) = 0.279% HG LEU 35 - HN ASP- 90 16.38 +/- 1.44 1.110% * 2.3480% (0.14 0.02 0.02) = 0.219% QB GLU- 98 - HN ASP- 90 20.04 +/- 2.17 0.590% * 3.3880% (0.20 0.02 0.02) = 0.168% HB2 LYS+ 69 - HN ASP- 90 27.65 +/- 1.52 0.048% * 7.4073% (0.43 0.02 0.02) = 0.030% Distance limit 4.69 A violated in 20 structures by 2.95 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.88, residual support = 1.88: QB ASN 88 - HN ASP- 90 5.12 +/- 0.48 99.927% * 98.2780% (0.87 1.88 1.88) = 99.999% kept HG2 GLU- 36 - HN ASP- 90 17.62 +/- 1.15 0.068% * 0.6911% (0.57 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 90 26.99 +/- 1.53 0.005% * 1.0310% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.326, support = 1.24, residual support = 1.16: QA GLY 87 - HN ASP- 90 4.53 +/- 0.45 95.341% * 63.0796% (0.33 1.27 1.18) = 97.840% kept QA GLY 86 - HN ASP- 90 7.62 +/- 0.48 4.531% * 29.2656% (0.86 0.23 0.02) = 2.157% HA GLU- 36 - HN ASP- 90 14.73 +/- 1.02 0.109% * 1.0896% (0.36 0.02 0.02) = 0.002% HB3 SER 27 - HN ASP- 90 22.02 +/- 1.15 0.010% * 1.5005% (0.50 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASP- 90 25.09 +/- 1.27 0.005% * 2.5577% (0.86 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 90 26.08 +/- 1.82 0.005% * 2.5071% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 3.02, residual support = 27.0: O HB2 ASP- 93 - HN ASP- 93 2.87 +/- 0.49 99.778% * 98.9885% (0.51 3.02 26.96) = 99.999% kept HB2 ASP- 44 - HN ASP- 93 8.90 +/- 1.47 0.221% * 0.3845% (0.30 0.02 0.02) = 0.001% HB3 PHE 51 - HN ASP- 93 20.85 +/- 0.85 0.001% * 0.6270% (0.48 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 3.02, residual support = 27.0: O HB3 ASP- 93 - HN ASP- 93 3.31 +/- 0.31 99.818% * 96.7344% (0.32 3.02 26.96) = 99.999% kept HB3 ASP- 44 - HN ASP- 93 10.30 +/- 1.45 0.171% * 0.3260% (0.16 0.02 0.02) = 0.001% HB3 HIS 80 - HN ASP- 93 16.90 +/- 0.74 0.007% * 0.5556% (0.28 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 93 21.38 +/- 0.75 0.002% * 1.0537% (0.52 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 93 22.36 +/- 0.52 0.001% * 0.8071% (0.40 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 93 26.49 +/- 0.72 0.000% * 0.3602% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 26.66 +/- 0.66 0.000% * 0.1629% (0.08 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1902 (1.29, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.419, support = 2.49, residual support = 4.95: QG LYS+ 92 - HN ASP- 93 4.05 +/- 0.40 99.390% * 94.0299% (0.42 2.49 4.95) = 99.995% kept HG12 ILE 48 - HN ASP- 93 10.48 +/- 0.75 0.442% * 0.7210% (0.40 0.02 0.02) = 0.003% QG LYS+ 99 - HN ASP- 93 15.64 +/- 2.55 0.060% * 0.7210% (0.40 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 93 16.35 +/- 0.90 0.027% * 0.9351% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 93 16.09 +/- 0.69 0.030% * 0.4062% (0.23 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 93 17.74 +/- 0.86 0.017% * 0.7210% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 93 18.11 +/- 0.89 0.016% * 0.2932% (0.16 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 93 18.32 +/- 0.80 0.014% * 0.2353% (0.13 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 93 23.09 +/- 0.69 0.003% * 0.9351% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ASP- 93 26.11 +/- 0.59 0.002% * 0.3541% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 93 51.59 +/- 7.33 0.000% * 0.6481% (0.36 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1903 (1.68, 8.24, 122.29 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 0.02, residual support = 0.02: QD LYS+ 99 - HN ASP- 93 15.48 +/- 2.36 69.884% * 34.5848% (0.32 0.02 0.02) = 80.938% kept HG LEU 7 - HN ASP- 93 20.56 +/- 1.19 15.235% * 23.4419% (0.22 0.02 0.02) = 11.960% kept HB2 LEU 7 - HN ASP- 93 20.40 +/- 0.62 14.846% * 14.2183% (0.13 0.02 0.02) = 7.069% kept QB LYS+ 118 - HN ASP- 93 60.01 +/- 8.66 0.036% * 27.7550% (0.25 0.02 0.02) = 0.033% Distance limit 4.46 A violated in 20 structures by 9.99 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.495, support = 0.0198, residual support = 0.0198: HB2 MET 46 - HN ASP- 93 10.53 +/- 1.09 74.139% * 23.1815% (0.52 0.02 0.02) = 79.972% kept HB3 GLU- 36 - HN ASP- 93 14.18 +/- 1.25 12.608% * 20.1083% (0.45 0.02 0.02) = 11.797% kept HB2 LYS+ 33 - HN ASP- 93 15.95 +/- 0.91 6.170% * 14.9962% (0.34 0.02 0.02) = 4.306% kept HB2 LEU 71 - HN ASP- 93 16.71 +/- 0.66 5.656% * 11.2836% (0.25 0.02 0.02) = 2.970% kept HG3 PRO 23 - HN ASP- 93 22.27 +/- 0.57 0.881% * 20.1083% (0.45 0.02 0.02) = 0.824% HB3 GLU- 19 - HN ASP- 93 26.98 +/- 0.80 0.280% * 5.1610% (0.12 0.02 0.02) = 0.067% HG2 PRO 17 - HN ASP- 93 27.24 +/- 1.12 0.267% * 5.1610% (0.12 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 20 structures by 4.52 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 2.74, residual support = 10.6: QG GLU- 94 - HN GLU- 94 3.95 +/- 0.35 99.246% * 97.8445% (0.77 2.74 10.64) = 99.997% kept HG2 MET 46 - HN GLU- 94 12.43 +/- 0.92 0.117% * 0.8061% (0.87 0.02 0.02) = 0.001% HB VAL 84 - HN GLU- 94 10.43 +/- 1.05 0.370% * 0.2287% (0.25 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLU- 94 11.60 +/- 0.79 0.181% * 0.4003% (0.43 0.02 0.02) = 0.001% HB2 GLN 49 - HN GLU- 94 13.60 +/- 0.80 0.068% * 0.3087% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLU- 94 18.09 +/- 0.49 0.012% * 0.1831% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 94 20.61 +/- 0.46 0.005% * 0.2287% (0.25 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.577, support = 0.0197, residual support = 0.0197: HB2 LEU 28 - HN GLU- 94 8.60 +/- 0.90 74.903% * 14.1098% (0.50 0.02 0.02) = 67.521% kept HB VAL 43 - HN GLU- 94 11.93 +/- 1.31 13.843% * 24.4288% (0.87 0.02 0.02) = 21.605% kept HB2 LEU 31 - HN GLU- 94 12.16 +/- 0.53 9.868% * 15.1161% (0.54 0.02 0.02) = 9.530% kept HB VAL 38 - HN GLU- 94 18.29 +/- 0.81 0.857% * 15.1161% (0.54 0.02 0.02) = 0.827% HB2 GLN 56 - HN GLU- 94 21.51 +/- 0.84 0.327% * 14.1098% (0.50 0.02 0.02) = 0.295% HG3 GLN 56 - HN GLU- 94 23.34 +/- 0.86 0.203% * 17.1193% (0.61 0.02 0.02) = 0.222% Distance limit 4.58 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 4.39, residual support = 25.6: HB2 ASP- 93 - HN GLU- 94 3.75 +/- 0.38 99.641% * 99.3016% (0.85 4.39 25.65) = 99.999% kept HB2 ASP- 44 - HN GLU- 94 10.20 +/- 1.10 0.353% * 0.2655% (0.50 0.02 0.02) = 0.001% HB3 PHE 51 - HN GLU- 94 19.86 +/- 0.68 0.005% * 0.4329% (0.82 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 3.35, residual support = 8.75: HB3 ASP- 93 - HN SER 95 4.82 +/- 0.74 81.536% * 97.2029% (0.79 3.35 8.76) = 99.953% kept QB ASN 29 - HN SER 95 6.56 +/- 0.98 18.171% * 0.1997% (0.27 0.02 1.84) = 0.046% QE LYS+ 99 - HN SER 95 13.71 +/- 1.36 0.206% * 0.2207% (0.30 0.02 0.02) = 0.001% HB3 HIS 80 - HN SER 95 18.27 +/- 1.05 0.036% * 0.5405% (0.74 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 95 19.28 +/- 0.78 0.026% * 0.6343% (0.86 0.02 0.02) = 0.000% QG MET 18 - HN SER 95 21.78 +/- 0.78 0.012% * 0.5405% (0.74 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 95 23.64 +/- 0.99 0.008% * 0.4186% (0.57 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 95 24.71 +/- 0.87 0.006% * 0.2429% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 4.38, residual support = 25.6: HB3 ASP- 93 - HN GLU- 94 3.39 +/- 0.39 99.883% * 97.7248% (0.54 4.38 25.65) = 100.000% kept HB3 ASP- 44 - HN GLU- 94 11.10 +/- 1.06 0.102% * 0.2271% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 94 16.68 +/- 0.83 0.008% * 0.3871% (0.47 0.02 0.02) = 0.000% HB3 TYR 5 - HN GLU- 94 19.41 +/- 0.45 0.003% * 0.5623% (0.68 0.02 0.02) = 0.000% QG MET 18 - HN GLU- 94 21.20 +/- 0.73 0.002% * 0.7342% (0.88 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLU- 94 23.56 +/- 0.70 0.001% * 0.2510% (0.30 0.02 0.02) = 0.000% HB3 ASP- 6 - HN GLU- 94 24.41 +/- 0.55 0.001% * 0.1135% (0.14 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1910 (4.51, 8.42, 116.59 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 2.6, residual support = 8.65: HA ASP- 93 - HN SER 95 4.94 +/- 0.54 30.095% * 70.3134% (0.88 3.35 8.76) = 63.239% kept HA MET 96 - HN SER 95 4.76 +/- 0.48 44.395% * 27.5733% (0.87 1.32 8.52) = 36.582% kept HA THR 62 - HN SER 95 5.47 +/- 1.12 24.723% * 0.2382% (0.50 0.02 0.02) = 0.176% HA SER 45 - HN SER 95 10.01 +/- 1.13 0.503% * 0.0833% (0.17 0.02 0.02) = 0.001% HA ASP- 90 - HN SER 95 13.84 +/- 0.66 0.062% * 0.3055% (0.64 0.02 0.02) = 0.001% HA PHE 91 - HN SER 95 11.34 +/- 0.81 0.186% * 0.0737% (0.15 0.02 0.02) = 0.000% HB THR 11 - HN SER 95 18.36 +/- 1.10 0.011% * 0.3980% (0.83 0.02 0.02) = 0.000% HA THR 41 - HN SER 95 18.07 +/- 1.15 0.013% * 0.2382% (0.50 0.02 0.02) = 0.000% HA PRO 23 - HN SER 95 20.36 +/- 0.62 0.005% * 0.1886% (0.39 0.02 0.02) = 0.000% HA THR 14 - HN SER 95 25.31 +/- 1.05 0.002% * 0.3773% (0.79 0.02 0.02) = 0.000% HA ALA 13 - HN SER 95 22.62 +/- 0.99 0.003% * 0.1170% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 95 22.65 +/- 0.85 0.003% * 0.0937% (0.20 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1912 (1.69, 8.38, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.119, support = 0.019, residual support = 0.019: HD2 LYS+ 33 - HN GLU- 98 11.27 +/- 2.10 71.444% * 6.6157% (0.07 0.02 0.02) = 49.208% kept QB LYS+ 92 - HN GLU- 98 14.10 +/- 1.98 25.043% * 17.6272% (0.18 0.02 0.02) = 45.959% kept HB VAL 4 - HN GLU- 98 25.03 +/- 2.40 0.961% * 20.8705% (0.22 0.02 0.02) = 2.089% HG LEU 37 - HN GLU- 98 20.15 +/- 2.03 2.202% * 8.4853% (0.09 0.02 0.02) = 1.945% QD LYS+ 109 - HN GLU- 98 29.31 +/- 3.00 0.329% * 22.5585% (0.24 0.02 0.02) = 0.774% QB LYS+ 119 - HN GLU- 98 55.31 +/- 6.34 0.013% * 11.9214% (0.12 0.02 0.02) = 0.016% QB LYS+ 120 - HN GLU- 98 58.95 +/- 6.50 0.008% * 11.9214% (0.12 0.02 0.02) = 0.009% Distance limit 5.49 A violated in 20 structures by 5.05 A, eliminated. Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.89, residual support = 51.7: O HB2 TYR 100 - HN TYR 100 3.56 +/- 0.26 99.964% * 96.0479% (0.38 3.89 51.74) = 100.000% kept HE2 LYS+ 32 - HN TYR 100 16.10 +/- 2.92 0.026% * 0.3338% (0.26 0.02 0.02) = 0.000% HB2 TYR 100 - HN TYR 107 20.05 +/- 1.36 0.004% * 0.5087% (0.39 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 100 23.55 +/- 3.18 0.002% * 0.5454% (0.42 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 100 22.68 +/- 3.04 0.002% * 0.1530% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 100 31.52 +/- 2.63 0.000% * 0.4935% (0.38 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN TYR 107 32.90 +/- 5.72 0.000% * 0.3440% (0.27 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 30.66 +/- 2.50 0.000% * 0.1699% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 107 40.38 +/- 6.36 0.000% * 0.5622% (0.44 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 107 46.32 +/- 6.85 0.000% * 0.5087% (0.39 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 39.95 +/- 6.67 0.000% * 0.1577% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 107 46.75 +/- 5.85 0.000% * 0.1751% (0.14 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1914 (1.66, 8.14, 121.54 ppm): 18 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.44: QD LYS+ 99 - HN TYR 100 3.84 +/- 0.64 99.954% * 89.4349% (0.43 1.78 6.44) = 100.000% kept QD LYS+ 99 - HN TYR 107 20.82 +/- 2.49 0.006% * 1.0378% (0.44 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 100 19.91 +/- 2.87 0.010% * 0.4148% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 100 19.57 +/- 3.16 0.013% * 0.1557% (0.07 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 100 26.09 +/- 3.22 0.002% * 0.9738% (0.41 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 100 26.09 +/- 3.02 0.002% * 0.8428% (0.36 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 100 23.01 +/- 3.06 0.005% * 0.2806% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 107 32.70 +/- 7.34 0.005% * 0.1605% (0.07 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 107 40.11 +/- 7.59 0.001% * 1.0038% (0.43 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 107 39.84 +/- 7.45 0.001% * 0.8688% (0.37 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 107 32.42 +/- 0.96 0.000% * 1.0309% (0.44 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 107 36.11 +/- 4.87 0.000% * 0.4276% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 107 36.84 +/- 1.60 0.000% * 0.5888% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 107 39.40 +/- 6.72 0.000% * 0.2892% (0.12 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 107 40.79 +/- 1.39 0.000% * 0.4663% (0.20 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 100 49.47 +/- 4.61 0.000% * 1.0001% (0.42 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 100 53.65 +/- 5.32 0.000% * 0.5713% (0.24 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 100 57.36 +/- 5.60 0.000% * 0.4524% (0.19 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.07, residual support = 17.0: HB2 TYR 100 - HN GLU- 101 3.31 +/- 0.69 99.442% * 98.4758% (0.84 4.07 16.95) = 100.000% kept HE2 LYS+ 32 - HN LEU 28 8.86 +/- 0.47 0.481% * 0.0121% (0.02 0.02 9.16) = 0.000% HE2 LYS+ 32 - HN GLU- 101 17.85 +/- 2.54 0.009% * 0.1498% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 28 14.82 +/- 1.03 0.020% * 0.0314% (0.05 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 28 15.49 +/- 0.98 0.020% * 0.0238% (0.04 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 19.12 +/- 3.11 0.011% * 0.0391% (0.07 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 28 15.59 +/- 0.25 0.016% * 0.0238% (0.04 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN GLU- 101 25.37 +/- 2.92 0.001% * 0.3887% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN GLU- 101 32.54 +/- 3.19 0.000% * 0.2944% (0.51 0.02 0.02) = 0.000% HB2 ASP- 52 - HN GLU- 101 33.20 +/- 3.08 0.000% * 0.2944% (0.51 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 34.90 +/- 2.89 0.000% * 0.0801% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 53.07 +/- 9.44 0.000% * 0.0643% (0.11 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 112 46.14 +/- 8.40 0.000% * 0.0248% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 58.72 +/- 9.56 0.000% * 0.0487% (0.08 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 57.94 +/-10.52 0.000% * 0.0487% (0.08 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 4.07, residual support = 17.0: HB3 TYR 100 - HN GLU- 101 4.14 +/- 0.22 99.954% * 99.0440% (0.61 4.07 16.95) = 100.000% kept HB2 ASP- 83 - HN GLU- 101 24.99 +/- 4.51 0.005% * 0.6709% (0.84 0.02 0.02) = 0.000% HB3 TYR 100 - HN LEU 28 18.47 +/- 2.97 0.028% * 0.0393% (0.05 0.02 0.02) = 0.000% HB2 ASP- 83 - HN LEU 28 18.68 +/- 0.52 0.012% * 0.0542% (0.07 0.02 0.02) = 0.000% HB2 ASP- 83 - HN ASP- 112 50.22 +/-11.56 0.000% * 0.1110% (0.14 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 35.61 +/- 3.24 0.000% * 0.0806% (0.10 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.89, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.824, support = 3.55, residual support = 15.5: O QB GLU- 101 - HN GLU- 101 2.29 +/- 0.16 98.996% * 95.6497% (0.82 3.55 15.49) = 99.996% kept QB GLU- 98 - HN GLU- 101 6.85 +/- 1.25 0.672% * 0.4934% (0.75 0.02 0.02) = 0.004% HB2 LYS+ 66 - HN LEU 28 6.45 +/- 0.34 0.217% * 0.0111% (0.02 0.02 6.75) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.39 +/- 0.20 0.045% * 0.0199% (0.03 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 11.57 +/- 2.46 0.016% * 0.0398% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.83 +/- 0.45 0.018% * 0.0269% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 16.17 +/- 2.86 0.001% * 0.2466% (0.38 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 11.12 +/- 0.39 0.008% * 0.0251% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 20.35 +/- 4.09 0.001% * 0.1372% (0.21 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 10.34 +/- 0.96 0.016% * 0.0078% (0.01 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 13.54 +/- 0.75 0.003% * 0.0410% (0.06 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 23.66 +/- 3.43 0.000% * 0.5392% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 25.54 +/- 5.29 0.000% * 0.3337% (0.51 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 101 17.60 +/- 1.41 0.001% * 0.0963% (0.15 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 17.26 +/- 3.24 0.001% * 0.0435% (0.07 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.48 +/- 0.33 0.001% * 0.0435% (0.07 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 101 25.23 +/- 2.66 0.000% * 0.5489% (0.84 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 28.63 +/- 5.37 0.000% * 0.5078% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.29 +/- 0.38 0.003% * 0.0137% (0.02 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 16.16 +/- 0.71 0.001% * 0.0443% (0.07 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 23.26 +/- 1.84 0.000% * 0.3115% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.50 +/- 2.67 0.000% * 0.1698% (0.26 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 30.09 +/- 2.66 0.000% * 0.0892% (0.14 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 48.26 +/-11.06 0.000% * 0.0892% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 35.79 +/- 4.31 0.000% * 0.0816% (0.12 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 49.10 +/- 9.19 0.000% * 0.0908% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 43.70 +/- 8.28 0.000% * 0.0408% (0.06 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 51.11 +/-12.03 0.000% * 0.0840% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 50.54 +/-11.12 0.000% * 0.0552% (0.08 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 48.47 +/- 7.68 0.000% * 0.0515% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 48.59 +/- 9.05 0.000% * 0.0227% (0.03 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 44.44 +/- 6.47 0.000% * 0.0159% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 57.01 +/- 9.47 0.000% * 0.0281% (0.04 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1918 (2.17, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 15.5: QG GLU- 101 - HN GLU- 101 3.24 +/- 0.50 90.102% * 94.6214% (0.75 3.55 15.49) = 99.983% kept QG GLU- 98 - HN GLU- 101 6.64 +/- 1.02 2.065% * 0.5627% (0.80 0.02 0.02) = 0.014% HG LEU 68 - HN LEU 28 5.53 +/- 0.30 4.865% * 0.0330% (0.05 0.02 0.02) = 0.002% HB2 LEU 68 - HN LEU 28 7.03 +/- 0.25 1.153% * 0.0384% (0.05 0.02 0.02) = 0.001% HB2 MET 26 - HN LEU 28 7.22 +/- 0.34 0.926% * 0.0330% (0.05 0.02 1.45) = 0.000% HB ILE 48 - HN LEU 28 7.66 +/- 0.38 0.668% * 0.0367% (0.05 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 28 12.31 +/- 2.94 0.120% * 0.0454% (0.06 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 101 19.07 +/- 3.24 0.004% * 0.5627% (0.80 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 101 20.80 +/- 4.72 0.004% * 0.4086% (0.58 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 28 12.85 +/- 0.49 0.029% * 0.0454% (0.06 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 101 22.63 +/- 4.19 0.002% * 0.4086% (0.58 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 28 14.13 +/- 1.14 0.020% * 0.0291% (0.04 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 101 24.30 +/- 4.39 0.001% * 0.4763% (0.67 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 101 22.32 +/- 2.15 0.001% * 0.4546% (0.64 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 28 16.82 +/- 3.41 0.011% * 0.0431% (0.06 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 101 19.14 +/- 3.60 0.004% * 0.0918% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 101 26.21 +/- 2.93 0.001% * 0.4086% (0.58 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 17.11 +/- 0.60 0.006% * 0.0330% (0.05 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 101 28.89 +/- 5.63 0.000% * 0.3608% (0.51 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 15.00 +/- 0.67 0.012% * 0.0074% (0.01 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 28 19.68 +/- 0.46 0.002% * 0.0384% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 101 33.19 +/- 4.02 0.000% * 0.4763% (0.67 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 30.66 +/- 2.71 0.000% * 0.0883% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 35.14 +/- 3.53 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 112 45.10 +/- 9.51 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 49.41 +/- 9.92 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 46.00 +/- 9.92 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 53.73 +/-12.71 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 48.47 +/-10.04 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 49.90 +/-10.26 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 44.44 +/-10.00 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 50.29 +/- 8.64 0.000% * 0.0752% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 51.13 +/-12.36 0.000% * 0.0597% (0.08 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1919 (2.17, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.94, residual support = 8.57: QG GLU- 101 - HN MET 102 3.52 +/- 0.63 97.770% * 94.6385% (0.43 2.94 8.58) = 99.982% kept QG GLU- 98 - HN MET 102 8.38 +/- 1.69 2.195% * 0.7285% (0.49 0.02 0.02) = 0.017% HB2 GLU- 36 - HN MET 102 20.67 +/- 3.87 0.013% * 1.0396% (0.69 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 102 22.30 +/- 5.02 0.010% * 0.3980% (0.27 0.02 0.02) = 0.000% HB ILE 48 - HN MET 102 24.18 +/- 2.56 0.002% * 1.0396% (0.69 0.02 0.02) = 0.000% HG LEU 68 - HN MET 102 24.25 +/- 4.45 0.004% * 0.3980% (0.27 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 102 25.90 +/- 4.61 0.003% * 0.5162% (0.34 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 102 30.17 +/- 6.21 0.001% * 0.3273% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 102 27.73 +/- 3.46 0.001% * 0.3980% (0.27 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 102 34.49 +/- 4.47 0.000% * 0.5162% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.89, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.02, residual support = 8.57: QB GLU- 101 - HN MET 102 3.19 +/- 0.33 99.539% * 96.1577% (0.67 3.02 8.58) = 99.998% kept QB GLU- 98 - HN MET 102 8.97 +/- 1.59 0.441% * 0.4083% (0.43 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN MET 102 17.88 +/- 3.36 0.010% * 0.5144% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN MET 102 22.10 +/- 4.16 0.003% * 0.3542% (0.37 0.02 0.02) = 0.000% QB GLU- 94 - HN MET 102 19.34 +/- 1.53 0.003% * 0.2767% (0.29 0.02 0.02) = 0.000% HB VAL 39 - HN MET 102 25.18 +/- 4.17 0.001% * 0.5144% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HN MET 102 29.91 +/- 5.99 0.000% * 0.6672% (0.70 0.02 0.02) = 0.000% QB GLU- 89 - HN MET 102 26.79 +/- 3.27 0.001% * 0.5623% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN MET 102 26.99 +/- 5.67 0.001% * 0.2078% (0.22 0.02 0.02) = 0.000% QB GLU- 60 - HN MET 102 24.93 +/- 2.19 0.001% * 0.1872% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN MET 102 38.36 +/- 2.72 0.000% * 0.1499% (0.16 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.29, support = 1.46, residual support = 3.37: QG MET 102 - HN MET 102 3.52 +/- 0.86 98.189% * 76.7171% (0.29 1.46 3.37) = 99.941% kept QB LYS+ 99 - HN MET 102 7.81 +/- 0.61 1.679% * 2.5031% (0.69 0.02 0.02) = 0.056% HB VAL 97 - HN MET 102 13.91 +/- 1.15 0.060% * 1.9516% (0.54 0.02 0.02) = 0.002% QG MET 96 - HN MET 102 14.01 +/- 1.21 0.050% * 1.7541% (0.49 0.02 0.02) = 0.001% HG3 MET 46 - HN MET 102 23.67 +/- 4.19 0.005% * 1.9516% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 102 22.92 +/- 4.01 0.005% * 1.7541% (0.49 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 102 22.63 +/- 4.98 0.007% * 0.5054% (0.14 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 102 25.94 +/- 2.30 0.001% * 2.3573% (0.65 0.02 0.02) = 0.000% QB MET 18 - HN MET 102 27.72 +/- 3.32 0.001% * 2.2902% (0.63 0.02 0.02) = 0.000% HB ILE 79 - HN MET 102 28.42 +/- 3.20 0.001% * 2.5031% (0.69 0.02 0.02) = 0.000% HB ILE 9 - HN MET 102 30.00 +/- 3.54 0.001% * 1.3435% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 102 29.71 +/- 2.70 0.001% * 1.2430% (0.34 0.02 0.02) = 0.000% HB VAL 114 - HN MET 102 38.28 +/- 2.71 0.000% * 2.4157% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 102 33.44 +/- 4.21 0.000% * 0.7100% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.629, support = 0.0193, residual support = 0.0193: QB MET 96 - HN MET 102 14.06 +/- 1.33 71.483% * 40.9973% (0.69 0.02 0.02) = 81.389% kept HB3 ASP- 30 - HN MET 102 19.01 +/- 4.33 21.689% * 25.3684% (0.43 0.02 0.02) = 15.281% kept HB3 ASP- 63 - HN MET 102 23.25 +/- 2.70 3.903% * 22.0053% (0.37 0.02 0.02) = 2.385% HB2 ASP- 90 - HN MET 102 28.08 +/- 4.80 2.925% * 11.6290% (0.20 0.02 0.02) = 0.945% Distance limit 5.17 A violated in 20 structures by 8.11 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.324, support = 0.019, residual support = 0.019: HN THR 41 - HN MET 96 18.36 +/- 1.54 25.732% * 16.0618% (0.30 0.02 0.02) = 42.045% kept HN THR 14 - HN MET 96 23.99 +/- 1.53 5.035% * 39.5056% (0.73 0.02 0.02) = 20.237% kept HN VAL 38 - HN MET 96 19.00 +/- 1.38 20.961% * 6.6032% (0.12 0.02 0.02) = 14.080% kept HE1 HIS 80 - HN MET 96 21.36 +/- 1.72 10.085% * 13.2088% (0.24 0.02 0.02) = 13.552% kept HN THR 41 - HN LYS+ 99 20.42 +/- 2.99 15.668% * 3.1743% (0.06 0.02 0.02) = 5.059% kept HN THR 14 - HN LYS+ 99 27.89 +/- 2.75 2.096% * 7.8076% (0.14 0.02 0.02) = 1.665% HN VAL 38 - HN LYS+ 99 21.04 +/- 2.41 12.084% * 1.3050% (0.02 0.02 0.02) = 1.604% HE1 HIS 80 - HN LYS+ 99 26.60 +/- 2.81 2.866% * 2.6105% (0.05 0.02 0.02) = 0.761% HN THR 41 - HN TYR 107 34.84 +/- 8.48 2.545% * 2.0718% (0.04 0.02 0.02) = 0.536% HN THR 14 - HN TYR 107 42.58 +/- 8.64 0.421% * 5.0959% (0.09 0.02 0.02) = 0.218% HN VAL 38 - HN TYR 107 34.72 +/- 7.82 2.222% * 0.8518% (0.02 0.02 0.02) = 0.193% HE1 HIS 80 - HN TYR 107 43.54 +/- 7.75 0.285% * 1.7038% (0.03 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 20 structures by 9.66 A, eliminated. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.64, residual support = 9.27: O HA2 GLY 108 - HN GLY 108 2.72 +/- 0.24 100.000% * 99.1867% (0.42 2.64 9.27) = 100.000% kept HA2 GLY 53 - HN GLY 108 52.41 +/- 6.82 0.000% * 0.8133% (0.45 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.64, residual support = 9.27: O HA1 GLY 108 - HN GLY 108 2.73 +/- 0.20 99.993% * 95.0606% (0.83 2.64 9.27) = 100.000% kept QB SER 103 - HN GLY 108 13.86 +/- 0.93 0.006% * 0.1664% (0.19 0.02 0.02) = 0.000% HB THR 41 - HN GLY 108 38.14 +/- 9.58 0.000% * 0.7324% (0.85 0.02 0.02) = 0.000% QB SER 95 - HN GLY 108 31.98 +/- 3.65 0.000% * 0.7324% (0.85 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 108 37.50 +/- 8.46 0.000% * 0.6241% (0.72 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 108 39.80 +/- 9.12 0.000% * 0.7455% (0.86 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 37.94 +/- 8.19 0.000% * 0.6898% (0.80 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 33.62 +/- 6.84 0.000% * 0.2306% (0.27 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 108 39.57 +/- 7.10 0.000% * 0.6241% (0.72 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 38.46 +/- 9.07 0.000% * 0.1863% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 48.87 +/- 9.59 0.000% * 0.2077% (0.24 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 4.18, residual support = 20.0: HB2 TYR 107 - HN GLY 108 3.83 +/- 0.61 99.996% * 97.0992% (0.52 4.18 19.97) = 100.000% kept HE2 LYS+ 34 - HN GLY 108 33.66 +/- 8.36 0.004% * 0.6878% (0.77 0.02 0.02) = 0.000% HB2 PHE 91 - HN GLY 108 41.89 +/- 7.08 0.000% * 0.7601% (0.86 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN GLY 108 42.73 +/- 7.25 0.000% * 0.7652% (0.86 0.02 0.02) = 0.000% HB2 ASN 12 - HN GLY 108 46.25 +/- 9.24 0.000% * 0.6878% (0.77 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1927 (2.96, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 4.03, residual support = 20.0: HB3 TYR 107 - HN GLY 108 3.01 +/- 0.59 99.999% * 97.2853% (0.69 4.03 19.97) = 100.000% kept HG2 MET 26 - HN GLY 108 35.71 +/- 7.39 0.000% * 0.5704% (0.82 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 108 32.27 +/- 6.44 0.000% * 0.3172% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 108 35.36 +/- 6.24 0.000% * 0.1342% (0.19 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 108 42.31 +/- 7.15 0.000% * 0.3172% (0.45 0.02 0.02) = 0.000% HB2 PHE 51 - HN GLY 108 47.37 +/- 7.46 0.000% * 0.4608% (0.66 0.02 0.02) = 0.000% HB2 ASP- 55 - HN GLY 108 53.48 +/- 8.07 0.000% * 0.5976% (0.86 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 108 49.91 +/- 6.53 0.000% * 0.3172% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.296, support = 3.46, residual support = 75.0: O HB2 TYR 107 - HN TYR 107 2.45 +/- 0.45 99.973% * 95.4334% (0.30 3.46 75.03) = 100.000% kept HD2 ARG+ 47 - HN MET 96 15.02 +/- 1.96 0.013% * 0.5201% (0.28 0.02 0.02) = 0.000% HB2 PHE 91 - HN MET 96 12.80 +/- 1.35 0.012% * 0.4986% (0.27 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 17.06 +/- 1.32 0.002% * 0.6213% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 31.40 +/- 7.77 0.000% * 0.6129% (0.33 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 22.99 +/- 1.33 0.000% * 0.3777% (0.20 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.17 +/- 2.58 0.000% * 0.5585% (0.30 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 39.51 +/- 6.62 0.000% * 0.4918% (0.26 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 40.39 +/- 6.69 0.000% * 0.5130% (0.28 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 44.15 +/- 8.44 0.000% * 0.3725% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 2.24, residual support = 4.48: O HA1 GLY 108 - HN LYS+ 109 2.47 +/- 0.40 99.996% * 94.2424% (0.46 2.24 4.48) = 100.000% kept QB SER 103 - HN LYS+ 109 15.94 +/- 1.39 0.004% * 0.1939% (0.11 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 109 39.84 +/-10.16 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 109 41.43 +/- 9.76 0.000% * 0.8690% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 109 39.38 +/- 8.90 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 109 33.80 +/- 4.26 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 109 39.83 +/- 8.57 0.000% * 0.8040% (0.44 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 109 41.44 +/- 7.55 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 35.55 +/- 7.17 0.000% * 0.2688% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 109 40.06 +/- 9.66 0.000% * 0.2172% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 50.27 +/-10.40 0.000% * 0.2422% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.24, residual support = 4.48: O HA2 GLY 108 - HN LYS+ 109 3.33 +/- 0.33 100.000% * 99.0452% (0.23 2.24 4.48) = 100.000% kept HA2 GLY 53 - HN LYS+ 109 54.06 +/- 7.59 0.000% * 0.9548% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1932 (1.71, 8.00, 120.83 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.8, residual support = 6.87: QD LYS+ 109 - HN LYS+ 109 3.65 +/- 0.15 99.997% * 94.5751% (0.48 1.80 6.87) = 100.000% kept HG LEU 37 - HN LYS+ 109 37.02 +/- 8.89 0.001% * 0.8062% (0.37 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 109 41.87 +/-10.78 0.001% * 1.0456% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 109 33.79 +/- 6.66 0.001% * 0.7247% (0.33 0.02 0.02) = 0.000% QB LYS+ 119 - HN LYS+ 109 30.24 +/- 0.84 0.000% * 0.9151% (0.42 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 109 38.70 +/- 5.59 0.000% * 1.0181% (0.46 0.02 0.02) = 0.000% QB LYS+ 120 - HN LYS+ 109 34.04 +/- 0.71 0.000% * 0.9151% (0.42 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.79, 8.00, 120.83 ppm): 4 chemical-shift based assignments, quality = 0.432, support = 0.02, residual support = 0.02: QB GLU- 3 - HN LYS+ 109 37.72 +/- 9.75 34.717% * 28.9757% (0.48 0.02 0.02) = 39.055% kept HD2 LYS+ 20 - HN LYS+ 109 40.50 +/- 9.60 25.475% * 25.1344% (0.42 0.02 0.02) = 24.859% kept HB3 LYS+ 66 - HN LYS+ 109 40.08 +/- 7.25 22.540% * 25.9863% (0.43 0.02 0.02) = 22.741% kept HB2 LEU 61 - HN LYS+ 109 42.36 +/- 6.08 17.268% * 19.9036% (0.33 0.02 0.02) = 13.344% kept Distance limit 4.58 A violated in 20 structures by 26.11 A, eliminated. Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 2.54: QG2 THR 111 - HN THR 111 2.89 +/- 0.38 99.999% * 66.2936% (0.16 1.27 2.54) = 100.000% kept QG2 THR 14 - HN THR 111 41.33 +/-10.12 0.000% * 5.3532% (0.80 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 111 38.79 +/-11.33 0.000% * 5.1777% (0.77 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 111 43.69 +/- 9.08 0.000% * 5.0935% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 111 45.99 +/-10.71 0.000% * 4.3344% (0.64 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 111 46.78 +/- 9.93 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 111 52.66 +/-10.45 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 111 46.38 +/-11.25 0.000% * 1.0454% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 111 52.94 +/-10.68 0.000% * 1.1813% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.162, support = 4.05, residual support = 45.4: O HB3 ASP- 30 - HN ASP- 30 3.47 +/- 0.09 99.225% * 94.7170% (0.16 4.05 45.43) = 99.998% kept HB3 ASP- 63 - HN ASP- 30 9.39 +/- 0.36 0.268% * 0.5068% (0.18 0.02 0.02) = 0.001% QB MET 96 - HN ASP- 30 9.02 +/- 1.42 0.503% * 0.1023% (0.04 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 30 22.76 +/- 0.46 0.001% * 0.2619% (0.09 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 20.75 +/- 1.11 0.002% * 0.0902% (0.03 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 55.42 +/-13.55 0.000% * 0.6946% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 26.02 +/- 0.27 0.001% * 0.1457% (0.05 0.02 0.02) = 0.000% HB3 ASP- 30 - HN VAL 114 49.04 +/- 9.05 0.000% * 1.2407% (0.43 0.02 0.02) = 0.000% HB3 ASP- 63 - HN VAL 114 55.21 +/- 8.67 0.000% * 1.3440% (0.47 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 44.46 +/- 5.92 0.000% * 0.2713% (0.09 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 59.40 +/-10.99 0.000% * 0.2391% (0.08 0.02 0.02) = 0.000% HB3 ASP- 54 - HN VAL 114 68.75 +/-11.75 0.000% * 0.3863% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.202, support = 5.38, residual support = 39.2: QB ASN 29 - HN ASP- 30 3.22 +/- 0.37 98.739% * 92.4198% (0.20 5.38 39.23) = 99.998% kept HE3 LYS+ 32 - HN ASP- 30 7.33 +/- 0.31 0.875% * 0.1063% (0.06 0.02 17.85) = 0.001% QE LYS+ 99 - HN ASP- 30 14.27 +/- 3.13 0.104% * 0.3412% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 30 11.48 +/- 1.04 0.070% * 0.1811% (0.11 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 30 17.49 +/- 3.77 0.073% * 0.1174% (0.07 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 30 11.30 +/- 0.44 0.065% * 0.1292% (0.08 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 30 11.59 +/- 0.21 0.055% * 0.1292% (0.08 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 30 16.65 +/- 0.55 0.006% * 0.2757% (0.16 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 30 17.22 +/- 0.18 0.005% * 0.3374% (0.20 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 30 16.01 +/- 0.21 0.008% * 0.2088% (0.12 0.02 0.02) = 0.000% QE LYS+ 99 - HN VAL 114 37.92 +/- 3.98 0.000% * 0.9048% (0.53 0.02 0.02) = 0.000% QB ASN 29 - HN VAL 114 44.11 +/- 6.80 0.000% * 0.9109% (0.54 0.02 0.02) = 0.000% QB MET 102 - HN VAL 114 32.54 +/- 1.60 0.000% * 0.3114% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HN VAL 114 58.75 +/-12.50 0.000% * 0.8948% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - HN VAL 114 58.61 +/-12.31 0.000% * 0.7310% (0.43 0.02 0.02) = 0.000% HB3 ASP- 70 - HN VAL 114 55.10 +/-10.32 0.000% * 0.3426% (0.20 0.02 0.02) = 0.000% HB3 HIS 80 - HN VAL 114 59.68 +/-11.11 0.000% * 0.5537% (0.33 0.02 0.02) = 0.000% HB3 ASP- 93 - HN VAL 114 53.54 +/- 7.65 0.000% * 0.4803% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN VAL 114 55.45 +/-11.29 0.000% * 0.3426% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN VAL 114 52.09 +/- 8.51 0.000% * 0.2818% (0.17 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.527, support = 2.0, residual support = 4.19: O HB VAL 114 - HN VAL 114 3.08 +/- 0.50 98.666% * 90.1351% (0.53 2.00 4.19) = 99.996% kept QG MET 96 - HN ASP- 30 9.43 +/- 2.16 0.316% * 0.3285% (0.19 0.02 0.02) = 0.001% HB VAL 97 - HN ASP- 30 11.27 +/- 2.11 0.273% * 0.3403% (0.20 0.02 0.02) = 0.001% QB LYS+ 99 - HN ASP- 30 12.54 +/- 2.66 0.243% * 0.3285% (0.19 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ASP- 30 8.73 +/- 0.32 0.266% * 0.1303% (0.08 0.02 4.59) = 0.000% HB ILE 79 - HN ASP- 30 11.47 +/- 0.26 0.053% * 0.3285% (0.19 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 30 12.36 +/- 0.57 0.033% * 0.2246% (0.13 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 12.29 +/- 1.06 0.041% * 0.1557% (0.09 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 18.20 +/- 3.97 0.075% * 0.0608% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 30 14.66 +/- 0.32 0.012% * 0.3464% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 30 15.15 +/- 0.63 0.010% * 0.2780% (0.16 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 14.82 +/- 0.59 0.012% * 0.0866% (0.05 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 39.17 +/- 3.75 0.000% * 0.8710% (0.51 0.02 0.02) = 0.000% QB MET 18 - HN VAL 114 50.17 +/-11.17 0.000% * 0.9187% (0.54 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 32.31 +/- 1.62 0.000% * 0.1613% (0.09 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 44.59 +/- 5.80 0.000% * 0.8710% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 48.72 +/- 5.62 0.000% * 0.9025% (0.53 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 56.46 +/-10.69 0.000% * 0.8710% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 50.32 +/-10.15 0.000% * 0.3456% (0.20 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 53.48 +/-10.38 0.000% * 0.4128% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 50.67 +/- 8.50 0.000% * 0.3403% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 114 59.87 +/- 9.88 0.000% * 0.7373% (0.43 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 57.28 +/- 8.77 0.000% * 0.5956% (0.35 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 55.93 +/-12.01 0.000% * 0.2296% (0.13 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1938 (6.70, 9.78, 127.15 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 7.41, residual support = 160.0: QD PHE 51 - HN PHE 51 3.01 +/- 0.20 99.896% * 99.5582% (0.43 7.41 160.00) = 100.000% kept QD TYR 5 - HN PHE 51 9.57 +/- 0.24 0.104% * 0.4418% (0.70 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1939 (8.80, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.735, support = 8.3, residual support = 51.3: T HN ARG+ 78 - HN PHE 51 2.43 +/- 0.14 100.000% *100.0000% (0.73 8.30 51.29) = 100.000% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1940 (8.36, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 7.11, residual support = 105.6: HN LEU 50 - HN PHE 51 4.48 +/- 0.05 99.568% * 94.9704% (0.24 7.11 105.58) = 99.997% kept HN THR 11 - HN PHE 51 11.88 +/- 0.26 0.289% * 0.9095% (0.83 0.02 0.02) = 0.003% HN ASP- 83 - HN PHE 51 15.33 +/- 0.37 0.063% * 0.3280% (0.30 0.02 0.02) = 0.000% HN VAL 4 - HN PHE 51 16.42 +/- 0.34 0.042% * 0.4680% (0.43 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 19.17 +/- 1.32 0.018% * 0.6604% (0.60 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 18.72 +/- 0.35 0.019% * 0.5443% (0.50 0.02 0.02) = 0.000% HN ASP- 104 - HN PHE 51 36.57 +/- 4.27 0.000% * 0.8031% (0.73 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 30.45 +/- 2.65 0.001% * 0.3280% (0.30 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 39.32 +/- 5.15 0.000% * 0.6604% (0.60 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 55.85 +/-10.23 0.000% * 0.3280% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1941 (6.98, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.705, support = 0.02, residual support = 22.7: HD2 HIS 80 - HN PHE 51 8.60 +/- 0.46 100.000% *100.0000% (0.70 0.02 22.75) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 1942 (5.23, 9.78, 127.15 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 7.11, residual support = 105.6: O HA LEU 50 - HN PHE 51 2.22 +/- 0.02 99.985% * 99.7012% (0.88 7.11 105.58) = 100.000% kept HA ALA 81 - HN PHE 51 9.88 +/- 0.25 0.013% * 0.1932% (0.60 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 13.93 +/- 0.19 0.002% * 0.1056% (0.33 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1944 (5.13, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 7.05, residual support = 160.0: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.383% * 99.4708% (0.73 7.05 160.00) = 99.999% kept HA LEU 7 - HN PHE 51 6.90 +/- 0.16 0.584% * 0.0940% (0.24 0.02 0.02) = 0.001% HA THR 11 - HN PHE 51 11.48 +/- 0.25 0.028% * 0.2707% (0.70 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 15.13 +/- 0.16 0.005% * 0.1645% (0.43 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1945 (4.85, 9.78, 127.15 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 1.4, residual support = 19.6: HA ILE 79 - HN PHE 51 3.95 +/- 0.21 99.207% * 96.1484% (0.88 1.40 19.59) = 99.990% kept HA ASP- 54 - HN PHE 51 9.81 +/- 0.12 0.444% * 1.3305% (0.85 0.02 0.02) = 0.006% HA THR 10 - HN PHE 51 10.60 +/- 0.49 0.273% * 1.1039% (0.70 0.02 0.02) = 0.003% HA ASN 12 - HN PHE 51 13.85 +/- 0.49 0.056% * 0.4703% (0.30 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.39 +/- 0.27 0.020% * 0.9470% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1946 (3.41, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 4.27, residual support = 142.7: HA LEU 57 - HN PHE 51 5.25 +/- 0.10 100.000% *100.0000% (0.33 4.27 142.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1947 (3.32, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.24, residual support = 19.8: QB TYR 77 - HN PHE 51 3.48 +/- 0.21 95.471% * 59.9889% (0.86 3.25 19.67) = 97.142% kept HB2 HIS 80 - HN PHE 51 6.03 +/- 0.38 4.268% * 39.4661% (0.64 2.88 22.75) = 2.857% kept HD2 ARG+ 74 - HN PHE 51 11.48 +/- 0.58 0.082% * 0.3760% (0.88 0.02 0.02) = 0.001% HA ARG+ 74 - HN PHE 51 10.04 +/- 0.33 0.180% * 0.1689% (0.39 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1948 (2.94, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 7.19, residual support = 160.0: O HB2 PHE 51 - HN PHE 51 2.44 +/- 0.04 99.859% * 98.4868% (0.88 7.19 160.00) = 100.000% kept HE3 LYS+ 58 - HN PHE 51 7.94 +/- 0.35 0.091% * 0.2598% (0.83 0.02 80.37) = 0.000% HB2 ASP- 55 - HN PHE 51 9.09 +/- 0.12 0.038% * 0.2199% (0.70 0.02 5.56) = 0.000% HG2 MET 26 - HN PHE 51 13.85 +/- 0.59 0.003% * 0.2463% (0.79 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 18.38 +/- 0.63 0.001% * 0.2598% (0.83 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 51 13.91 +/- 0.25 0.003% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 15.07 +/- 1.18 0.002% * 0.0424% (0.14 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 51 15.47 +/- 0.27 0.002% * 0.0481% (0.15 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 51 15.94 +/- 0.35 0.001% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HN PHE 51 17.52 +/- 0.82 0.001% * 0.0685% (0.22 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 45.56 +/- 6.67 0.000% * 0.2722% (0.87 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1949 (2.71, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 7.05, residual support = 160.0: O HB3 PHE 51 - HN PHE 51 3.59 +/- 0.05 99.656% * 99.6423% (0.87 7.05 160.00) = 100.000% kept HB2 TYR 5 - HN PHE 51 9.33 +/- 0.28 0.334% * 0.0712% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 18.07 +/- 1.73 0.007% * 0.2072% (0.64 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 21.11 +/- 0.32 0.002% * 0.0793% (0.24 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1950 (1.77, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.362, support = 4.73, residual support = 51.3: QB ARG+ 78 - HN PHE 51 3.30 +/- 0.18 99.450% * 95.2774% (0.36 4.73 51.29) = 99.997% kept HB2 LEU 61 - HN PHE 51 9.49 +/- 0.28 0.185% * 0.9776% (0.88 0.02 0.02) = 0.002% QD1 LEU 71 - HN PHE 51 9.64 +/- 0.19 0.168% * 0.4769% (0.43 0.02 0.02) = 0.001% HB3 LEU 71 - HN PHE 51 9.70 +/- 0.21 0.164% * 0.2181% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN PHE 51 14.64 +/- 0.37 0.014% * 0.9044% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN PHE 51 16.72 +/- 0.22 0.006% * 0.8787% (0.79 0.02 0.02) = 0.000% QB GLU- 3 - HN PHE 51 15.89 +/- 0.25 0.008% * 0.6338% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 51 17.19 +/- 0.43 0.005% * 0.1939% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 51 43.50 +/- 6.98 0.000% * 0.4392% (0.39 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.58, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.433, support = 7.7, residual support = 74.1: HB3 LYS+ 58 - HN PHE 51 3.95 +/- 0.20 76.825% * 41.0543% (0.37 8.62 80.37) = 83.301% kept HB3 GLN 49 - HN PHE 51 5.60 +/- 0.37 10.380% * 31.6350% (0.67 3.65 7.82) = 8.673% kept QD LYS+ 58 - HN PHE 51 5.55 +/- 0.52 11.621% * 26.1297% (0.83 2.44 80.37) = 8.020% kept HB2 LEU 57 - HN PHE 51 8.24 +/- 0.10 0.953% * 0.2267% (0.88 0.02 142.72) = 0.006% HG2 ARG+ 47 - HN PHE 51 12.72 +/- 0.63 0.074% * 0.2188% (0.85 0.02 0.02) = 0.000% QD LYS+ 66 - HN PHE 51 12.56 +/- 0.55 0.077% * 0.1646% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN PHE 51 14.89 +/- 0.87 0.029% * 0.1815% (0.70 0.02 0.02) = 0.000% QD LYS+ 69 - HN PHE 51 14.12 +/- 0.56 0.038% * 0.0630% (0.24 0.02 0.02) = 0.000% HB3 LEU 37 - HN PHE 51 20.24 +/- 0.50 0.004% * 0.1016% (0.39 0.02 0.02) = 0.000% QB ARG+ 115 - HN PHE 51 57.25 +/-10.67 0.000% * 0.2247% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1952 (1.38, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 8.62, residual support = 80.4: HB3 LYS+ 58 - HN PHE 51 3.95 +/- 0.20 87.859% * 98.9777% (0.71 8.62 80.37) = 99.982% kept HB3 LEU 7 - HN PHE 51 5.78 +/- 0.18 9.151% * 0.1392% (0.43 0.02 0.02) = 0.015% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 1.856% * 0.0643% (0.20 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN PHE 51 8.62 +/- 0.38 0.825% * 0.1392% (0.43 0.02 0.02) = 0.001% HG LEU 28 - HN PHE 51 12.11 +/- 1.10 0.139% * 0.2640% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN PHE 51 11.33 +/- 0.58 0.169% * 0.0795% (0.24 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 43.77 +/- 7.03 0.000% * 0.0795% (0.24 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 67.54 +/-11.63 0.000% * 0.2565% (0.79 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1953 (1.26, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 8.16, residual support = 103.3: HG LEU 50 - HN PHE 51 2.70 +/- 0.13 88.057% * 82.0142% (0.83 8.34 105.58) = 97.832% kept HB3 LYS+ 58 - HN PHE 51 3.95 +/- 0.20 9.292% * 17.1962% (0.17 8.62 80.37) = 2.165% HG13 ILE 79 - HN PHE 51 4.99 +/- 0.21 2.362% * 0.0932% (0.39 0.02 19.59) = 0.003% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 0.193% * 0.1067% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 9.57 +/- 0.41 0.047% * 0.2079% (0.88 0.02 0.02) = 0.000% HB3 LEU 61 - HN PHE 51 10.25 +/- 0.26 0.032% * 0.1428% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 51 11.49 +/- 0.37 0.016% * 0.0364% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 25.32 +/- 2.42 0.000% * 0.0932% (0.39 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 55.85 +/- 9.83 0.000% * 0.1094% (0.46 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1954 (1.06, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 7.1, residual support = 105.6: HB3 LEU 50 - HN PHE 51 4.42 +/- 0.05 93.976% * 99.2539% (0.88 7.11 105.58) = 99.984% kept QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 3.821% * 0.2744% (0.86 0.02 0.02) = 0.011% QB ALA 81 - HN PHE 51 8.87 +/- 0.31 1.484% * 0.1923% (0.60 0.02 0.02) = 0.003% QD2 LEU 71 - HN PHE 51 9.98 +/- 0.22 0.718% * 0.2794% (0.88 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1955 (0.87, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.763, support = 8.17, residual support = 105.6: QD1 LEU 50 - HN PHE 51 4.07 +/- 0.11 89.705% * 98.6358% (0.76 8.17 105.58) = 99.977% kept QD1 LEU 7 - HN PHE 51 6.98 +/- 0.64 4.363% * 0.2759% (0.87 0.02 0.02) = 0.014% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 2.301% * 0.2205% (0.70 0.02 0.02) = 0.006% QD1 ILE 9 - HN PHE 51 7.77 +/- 0.47 2.020% * 0.0694% (0.22 0.02 0.02) = 0.002% QD1 LEU 68 - HN PHE 51 9.07 +/- 0.23 0.759% * 0.1355% (0.43 0.02 0.02) = 0.001% QG2 ILE 9 - HN PHE 51 9.63 +/- 0.33 0.538% * 0.0488% (0.15 0.02 0.02) = 0.000% QG2 VAL 38 - HN PHE 51 11.79 +/- 0.34 0.158% * 0.1355% (0.43 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 14.82 +/- 0.65 0.041% * 0.1576% (0.50 0.02 0.02) = 0.000% QG2 VAL 39 - HN PHE 51 13.27 +/- 0.38 0.077% * 0.0430% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 14.97 +/- 0.28 0.037% * 0.0551% (0.17 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 51.50 +/- 8.65 0.000% * 0.2229% (0.70 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1956 (0.72, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.604, support = 4.83, residual support = 19.6: QD1 ILE 79 - HN PHE 51 3.72 +/- 0.25 86.229% * 97.9113% (0.60 4.83 19.59) = 99.946% kept QG2 VAL 73 - HN PHE 51 5.71 +/- 0.26 7.274% * 0.3818% (0.57 0.02 0.02) = 0.033% QG2 ILE 48 - HN PHE 51 6.49 +/- 0.19 3.186% * 0.2426% (0.36 0.02 0.02) = 0.009% QD1 LEU 57 - HN PHE 51 7.59 +/- 0.21 1.282% * 0.4054% (0.60 0.02 142.72) = 0.006% QG2 THR 10 - HN PHE 51 7.65 +/- 0.57 1.298% * 0.2190% (0.33 0.02 0.02) = 0.003% QD2 LEU 35 - HN PHE 51 8.96 +/- 0.48 0.460% * 0.2873% (0.43 0.02 0.02) = 0.002% QG1 VAL 82 - HN PHE 51 10.00 +/- 0.53 0.245% * 0.1472% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN PHE 51 14.44 +/- 0.32 0.026% * 0.4054% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1070 with multiple volume contributions : 487 eliminated by violation filter : 196 Peaks: selected : 1739 without assignment : 269 with assignment : 1470 with unique assignment : 1097 with multiple assignment : 373 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1470 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.9 HN GLU- 3 4.4 HN GLU- 8 5.4 QG2 THR 10 3.7 HN THR 11 2.8 HN ASN 12 3.4 HD21 ASN 12 5.0 HD22 ASN 12 7.9 HN THR 14 4.6 HN MET 18 3.9 HN LYS+ 20 4.0 HN TYR 22 3.7 HN ALA 24 3.1 HN GLY 25 3.9 HN SER 27 5.9 HN ASP- 30 2.9 HN LEU 31 2.9 HN LYS+ 32 2.9 HN LYS+ 34 3.0 HN THR 41 3.4 HN ASP- 44 4.5 HB2 MET 46 2.7 HN ARG+ 47 2.9 HA GLN 49 18.6 HA LEU 50 4.0 HN GLY 53 7.6 HN GLN 56 6.5 HN GLY 59 3.9 HA GLU- 60 3.4 HN LEU 61 2.5 HB2 LEU 61 2.8 HN ASP- 63 4.5 HN LEU 71 3.1 HN GLY 72 5.9 HN VAL 73 2.9 HN ASP- 75 3.0 HN ILE 79 3.9 HN ALA 81 3.0 HB2 ASP- 83 2.7 HB3 ASP- 83 3.5 HN ASN 88 4.3 HD21 ASN 88 2.7 HN ASP- 90 2.9 QD PHE 91 4.0 HN MET 96 3.5 HN VAL 97 3.3 HN TYR 107 3.1 HN TRP 117 3.4 HN LYS+ 118 3.0 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.54, residual support = 19.3: O T QB ALA 24 - HA ALA 24 2.14 +/- 0.01 99.657% * 98.8316% (0.59 2.54 19.28) = 99.998% kept QG1 VAL 4 - HA ALA 24 5.56 +/- 0.15 0.331% * 0.6739% (0.52 0.02 34.81) = 0.002% T QD1 LEU 35 - HA ALA 24 10.39 +/- 0.33 0.008% * 0.2398% (0.18 0.02 0.02) = 0.000% T QD1 ILE 48 - HA ALA 24 11.94 +/- 0.40 0.003% * 0.1199% (0.09 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 16.14 +/- 0.17 0.001% * 0.1349% (0.10 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 4 (0.62, 0.62, 60.31 ppm): 1 diagonal assignment: * QB ALA 24 - QB ALA 24 (1.00) kept Peak 6 (3.59, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.54, residual support = 19.3: O T HA ALA 24 - QB ALA 24 2.14 +/- 0.01 98.810% * 98.5619% (0.99 2.54 19.28) = 99.997% kept HA2 GLY 25 - QB ALA 24 4.48 +/- 0.04 1.187% * 0.2413% (0.31 0.02 25.55) = 0.003% T HA LYS+ 32 - QB ALA 24 12.93 +/- 0.31 0.002% * 0.4425% (0.57 0.02 0.02) = 0.000% HD3 PRO 17 - QB ALA 24 20.38 +/- 0.72 0.000% * 0.7543% (0.97 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 3.41, residual support = 23.2: O T QB ALA 13 - HA ALA 13 2.12 +/- 0.01 99.946% * 97.1478% (0.79 3.41 23.17) = 100.000% kept QG2 THR 10 - HA ALA 13 7.65 +/- 0.50 0.051% * 0.0962% (0.13 0.02 2.44) = 0.000% HG13 ILE 9 - HA ALA 13 13.28 +/- 0.73 0.002% * 0.1717% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 14.86 +/- 0.79 0.001% * 0.1222% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 13 20.18 +/- 0.33 0.000% * 0.5971% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 22.38 +/- 0.65 0.000% * 0.6053% (0.84 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 22.30 +/- 0.33 0.000% * 0.4719% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 26.75 +/- 0.34 0.000% * 0.6161% (0.86 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 25.53 +/- 0.27 0.000% * 0.1717% (0.24 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.42, 1.42, 62.25 ppm): 1 diagonal assignment: * QB ALA 13 - QB ALA 13 (0.93) kept Peak 10 (4.48, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 3.41, residual support = 23.2: O T HA ALA 13 - QB ALA 13 2.12 +/- 0.01 93.724% * 97.7162% (0.96 3.41 23.17) = 99.988% kept HA THR 14 - QB ALA 13 4.08 +/- 0.04 1.867% * 0.3253% (0.55 0.02 46.36) = 0.007% HB THR 11 - QB ALA 13 3.54 +/- 0.11 4.400% * 0.1006% (0.17 0.02 15.46) = 0.005% HA ASP- 90 - QB ALA 13 11.00 +/- 0.58 0.005% * 0.4392% (0.74 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 13 12.51 +/- 0.69 0.002% * 0.4392% (0.74 0.02 0.02) = 0.000% HA THR 62 - QB ALA 13 15.12 +/- 0.44 0.001% * 0.5154% (0.87 0.02 0.02) = 0.000% HA ASP- 93 - QB ALA 13 15.17 +/- 0.83 0.001% * 0.1598% (0.27 0.02 0.02) = 0.000% HA MET 96 - QB ALA 13 19.44 +/- 1.74 0.000% * 0.2157% (0.36 0.02 0.02) = 0.000% HA MET 102 - QB ALA 13 26.02 +/- 3.68 0.000% * 0.0887% (0.15 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 2.11, residual support = 18.2: O T QB ALA 65 - HA ALA 65 2.14 +/- 0.01 99.913% * 96.3269% (0.85 2.11 18.23) = 99.999% kept T HG3 LYS+ 66 - HA ALA 65 6.95 +/- 0.14 0.086% * 0.5848% (0.54 0.02 31.34) = 0.001% T HB3 LYS+ 58 - HA ALA 65 18.10 +/- 0.20 0.000% * 0.8852% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 65 18.31 +/- 0.27 0.000% * 0.8363% (0.77 0.02 0.02) = 0.000% T HG2 LYS+ 58 - HA ALA 65 19.76 +/- 0.40 0.000% * 0.4323% (0.40 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 20.29 +/- 0.43 0.000% * 0.3289% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 65 19.07 +/- 0.26 0.000% * 0.1735% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 59.93 +/- 9.50 0.000% * 0.4323% (0.40 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 2.98, residual support = 18.8: O T QB ALA 81 - HA ALA 81 2.12 +/- 0.01 99.811% * 56.9806% (0.65 2.98 18.78) = 99.874% kept QG2 THR 10 - HA ALA 81 6.19 +/- 0.25 0.170% * 42.1543% (0.77 1.89 37.69) = 0.126% T HB3 LEU 50 - HA ALA 81 9.48 +/- 0.24 0.013% * 0.4325% (0.74 0.02 0.02) = 0.000% QD2 LEU 71 - HA ALA 81 10.75 +/- 0.24 0.006% * 0.4325% (0.74 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.27, 4.25, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.157, support = 1.27, residual support = 4.54: O T QB ALA 116 - HA ALA 116 2.13 +/- 0.02 100.000% * 91.4555% (0.16 1.27 4.54) = 100.000% kept QG LYS+ 99 - HA ALA 116 44.33 +/- 4.66 0.000% * 1.3551% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 55.28 +/-10.87 0.000% * 0.7535% (0.08 0.02 0.02) = 0.000% QG LYS+ 21 - HA ALA 116 54.42 +/-11.66 0.000% * 0.5863% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 60.26 +/-10.70 0.000% * 1.1939% (0.13 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 63.41 +/-11.57 0.000% * 1.3551% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 59.11 +/-10.58 0.000% * 0.8219% (0.09 0.02 0.02) = 0.000% HG LEU 50 - HA ALA 116 65.97 +/-11.70 0.000% * 1.4421% (0.16 0.02 0.02) = 0.000% HB3 LEU 61 - HA ALA 116 62.42 +/-10.16 0.000% * 0.4344% (0.05 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 57.06 +/- 8.68 0.000% * 0.2410% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 116 68.18 +/-11.81 0.000% * 0.3611% (0.04 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 1 diagonal assignment: * QB ALA 116 - QB ALA 116 (0.85) kept Peak 19 (4.22, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 1.27, residual support = 4.54: O T HA ALA 116 - QB ALA 116 2.13 +/- 0.02 100.000% * 91.4021% (0.92 1.27 4.54) = 100.000% kept HB THR 2 - QB ALA 116 49.79 +/-12.82 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HA GLU- 101 - QB ALA 116 39.07 +/- 2.72 0.000% * 1.1015% (0.71 0.02 0.02) = 0.000% HA GLU- 3 - QB ALA 116 51.57 +/-11.77 0.000% * 1.4127% (0.90 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 116 42.79 +/- 3.94 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HB THR 85 - QB ALA 116 50.17 +/- 8.99 0.000% * 1.3909% (0.89 0.02 0.02) = 0.000% HA MET 26 - QB ALA 116 47.59 +/- 8.81 0.000% * 0.5925% (0.38 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 116 52.60 +/- 7.84 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HA THR 2 - QB ALA 116 49.69 +/-12.22 0.000% * 0.2852% (0.18 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 116 50.54 +/- 6.83 0.000% * 0.5925% (0.38 0.02 0.02) = 0.000% HA1 GLY 76 - QB ALA 116 55.98 +/-11.04 0.000% * 0.2524% (0.16 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.07, 1.07, 63.55 ppm): 1 diagonal assignment: * QB ALA 81 - QB ALA 81 (1.00) kept Peak 21 (5.24, 1.07, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.98, residual support = 18.8: O T HA ALA 81 - QB ALA 81 2.12 +/- 0.01 99.952% * 98.9656% (0.98 2.98 18.78) = 100.000% kept T HA LEU 50 - QB ALA 81 7.79 +/- 0.31 0.042% * 0.5172% (0.76 0.02 0.02) = 0.000% HA TYR 22 - QB ALA 81 10.75 +/- 0.46 0.006% * 0.5172% (0.76 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 22 (1.40, 1.40, 60.96 ppm): 1 diagonal assignment: * QB ALA 65 - QB ALA 65 (0.64) kept Peak 23 (4.34, 1.40, 60.96 ppm): 9 chemical-shift based assignments, quality = 0.719, support = 2.14, residual support = 18.6: O T HA ALA 65 - QB ALA 65 2.14 +/- 0.01 93.487% * 37.9387% (0.72 2.11 18.23) = 97.202% kept HA LYS+ 66 - QB ALA 65 4.19 +/- 0.08 1.677% * 60.5206% (0.76 3.19 31.34) = 2.781% kept T HA SER 95 - QB ALA 65 3.53 +/- 0.11 4.728% * 0.1236% (0.25 0.02 5.08) = 0.016% HA ASN 29 - QB ALA 65 7.07 +/- 0.31 0.075% * 0.3926% (0.78 0.02 36.64) = 0.001% HB2 SER 67 - QB ALA 65 8.31 +/- 0.23 0.028% * 0.2591% (0.52 0.02 0.02) = 0.000% T HA LYS+ 69 - QB ALA 65 11.41 +/- 0.13 0.004% * 0.3592% (0.72 0.02 0.02) = 0.000% HA ASP- 75 - QB ALA 65 16.35 +/- 0.41 0.000% * 0.1950% (0.39 0.02 0.02) = 0.000% HA VAL 4 - QB ALA 65 14.87 +/- 0.24 0.001% * 0.0999% (0.20 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 65 20.77 +/- 0.14 0.000% * 0.1114% (0.22 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 4.63, residual support = 99.3: O T HB2 HIS 80 - HA HIS 80 3.02 +/- 0.01 99.804% * 99.6999% (0.71 4.63 99.30) = 100.000% kept QB TYR 77 - HA HIS 80 8.55 +/- 0.09 0.193% * 0.1341% (0.22 0.02 0.02) = 0.000% HD2 ARG+ 74 - HA HIS 80 17.27 +/- 0.57 0.003% * 0.1660% (0.27 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 4.31, residual support = 99.3: O T HB3 HIS 80 - HA HIS 80 2.38 +/- 0.06 99.946% * 97.6341% (0.85 4.31 99.30) = 100.000% kept QG MET 18 - HA HIS 80 8.85 +/- 0.61 0.042% * 0.3035% (0.57 0.02 0.02) = 0.000% HB3 TYR 5 - HA HIS 80 13.28 +/- 0.27 0.003% * 0.4649% (0.88 0.02 0.02) = 0.000% HB3 ASP- 6 - HA HIS 80 13.44 +/- 0.41 0.003% * 0.2656% (0.50 0.02 0.02) = 0.000% HB3 ASP- 93 - HA HIS 80 15.33 +/- 1.39 0.002% * 0.4649% (0.88 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 14.18 +/- 0.28 0.002% * 0.2283% (0.43 0.02 0.02) = 0.000% HB3 ASP- 75 - HA HIS 80 15.96 +/- 0.29 0.001% * 0.3918% (0.74 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 24.25 +/- 3.12 0.000% * 0.2468% (0.46 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 99.3: O T HA HIS 80 - HB3 HIS 80 2.38 +/- 0.06 100.000% *100.0000% (0.89 4.31 99.30) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.63, residual support = 99.3: O T HA HIS 80 - HB2 HIS 80 3.02 +/- 0.01 100.000% *100.0000% (0.87 4.63 99.30) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 31 (3.85, 3.85, 28.60 ppm): 1 diagonal assignment: * HB THR 41 - HB THR 41 (0.20) kept Peak 32 (0.96, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.168, support = 3.55, residual support = 49.1: O T QG2 THR 41 - HB THR 41 2.15 +/- 0.01 99.958% * 95.7748% (0.17 3.55 49.10) = 99.999% kept QG2 VAL 43 - HB THR 41 8.22 +/- 0.48 0.035% * 1.1505% (0.36 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 41 10.83 +/- 0.58 0.007% * 1.3898% (0.43 0.02 0.02) = 0.000% HG LEU 57 - HB THR 41 20.14 +/- 0.74 0.000% * 0.8715% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB THR 41 27.00 +/- 0.96 0.000% * 0.8134% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 33 (4.51, 3.85, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.374, support = 3.31, residual support = 49.1: O T HA THR 41 - HB THR 41 2.68 +/- 0.09 99.343% * 95.7583% (0.37 3.31 49.10) = 99.996% kept HB THR 11 - HB THR 41 6.76 +/- 0.66 0.505% * 0.6876% (0.44 0.02 0.02) = 0.004% T HA SER 45 - HB THR 41 8.79 +/- 0.31 0.081% * 0.2852% (0.18 0.02 6.05) = 0.000% T HA THR 14 - HB THR 41 10.42 +/- 1.06 0.042% * 0.4488% (0.29 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 41 11.87 +/- 1.21 0.016% * 0.3110% (0.20 0.02 0.02) = 0.000% HA ASP- 93 - HB THR 41 15.43 +/- 0.90 0.003% * 0.6404% (0.41 0.02 0.02) = 0.000% HA PHE 91 - HB THR 41 14.51 +/- 0.80 0.004% * 0.2604% (0.17 0.02 0.02) = 0.000% HA MET 96 - HB THR 41 19.33 +/- 2.28 0.001% * 0.5794% (0.37 0.02 0.02) = 0.000% HA THR 62 - HB THR 41 16.00 +/- 0.53 0.002% * 0.2141% (0.14 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 41 17.21 +/- 0.52 0.001% * 0.3110% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HB THR 41 23.59 +/- 0.39 0.000% * 0.5037% (0.33 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.64, 0.64, 52.22 ppm): 1 diagonal assignment: * QD1 ILE 48 - QD1 ILE 48 (0.47) kept Peak 56 (0.74, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 6.18, residual support = 227.5: T QG2 ILE 48 - QD1 ILE 48 2.29 +/- 0.14 95.407% * 99.3137% (0.69 6.18 227.55) = 99.985% kept QD2 LEU 35 - QD1 ILE 48 3.99 +/- 0.37 3.922% * 0.3156% (0.67 0.02 0.02) = 0.013% QD1 LEU 61 - QD1 ILE 48 6.31 +/- 1.06 0.522% * 0.2338% (0.50 0.02 25.80) = 0.001% QG2 THR 10 - QD1 ILE 48 6.90 +/- 0.32 0.149% * 0.1369% (0.29 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.19, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 5.49, residual support = 227.6: O HG13 ILE 48 - QD1 ILE 48 2.14 +/- 0.01 99.870% * 98.7014% (0.69 5.49 227.55) = 100.000% kept QG2 THR 10 - QD1 ILE 48 6.90 +/- 0.32 0.095% * 0.2591% (0.49 0.02 0.02) = 0.000% QG2 THR 42 - QD1 ILE 48 8.48 +/- 0.30 0.027% * 0.3475% (0.66 0.02 0.02) = 0.000% HB3 LEU 57 - QD1 ILE 48 10.61 +/- 0.45 0.007% * 0.1614% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 ILE 48 14.62 +/- 0.55 0.001% * 0.0898% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - QD1 ILE 48 32.58 +/- 6.54 0.000% * 0.1001% (0.19 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 ILE 48 50.47 +/- 8.41 0.000% * 0.3406% (0.65 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.15, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 5.49, residual support = 227.5: O T HB ILE 48 - QD1 ILE 48 3.18 +/- 0.02 98.550% * 99.5834% (0.52 5.49 227.55) = 99.996% kept HB2 GLU- 36 - QD1 ILE 48 6.51 +/- 0.29 1.418% * 0.2496% (0.36 0.02 0.02) = 0.004% QG GLU- 98 - QD1 ILE 48 13.30 +/- 1.60 0.025% * 0.0939% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - QD1 ILE 48 16.62 +/- 2.05 0.007% * 0.0732% (0.11 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 60 (1.30, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.681, support = 5.49, residual support = 227.5: O HG12 ILE 48 - QD1 ILE 48 2.14 +/- 0.01 99.462% * 97.9634% (0.68 5.49 227.55) = 99.999% kept T HB3 LEU 31 - QD1 ILE 48 6.18 +/- 0.60 0.212% * 0.2750% (0.52 0.02 0.02) = 0.001% HG13 ILE 79 - QD1 ILE 48 6.34 +/- 0.43 0.171% * 0.1479% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 48 6.90 +/- 0.32 0.095% * 0.1463% (0.28 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 48 10.25 +/- 0.93 0.010% * 0.3590% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD1 ILE 48 8.40 +/- 0.39 0.029% * 0.0712% (0.14 0.02 0.02) = 0.000% QG LYS+ 21 - QD1 ILE 48 11.38 +/- 0.33 0.004% * 0.3227% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 ILE 48 10.07 +/- 0.21 0.009% * 0.1272% (0.24 0.02 0.02) = 0.000% T HB3 LYS+ 21 - QD1 ILE 48 12.69 +/- 0.39 0.002% * 0.2613% (0.50 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 48 15.11 +/- 2.34 0.001% * 0.1479% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 ILE 48 11.88 +/- 0.34 0.003% * 0.0555% (0.11 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 48 42.53 +/- 7.14 0.000% * 0.1227% (0.23 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 61 (0.71, 0.71, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 79 - QD1 ILE 79 (1.00) kept Peak 62 (0.85, 0.85, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 9 - QD1 ILE 9 (1.00) kept Peak 64 (1.44, 0.85, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.59, residual support = 108.1: O T HG13 ILE 9 - QD1 ILE 9 2.16 +/- 0.01 98.043% * 98.4636% (0.99 4.59 108.11) = 99.996% kept T HG2 ARG+ 78 - QD1 ILE 9 5.48 +/- 0.75 0.492% * 0.4099% (0.95 0.02 0.02) = 0.002% T HG12 ILE 79 - QD1 ILE 9 4.60 +/- 0.58 1.434% * 0.1205% (0.28 0.02 9.34) = 0.002% QB ALA 13 - QD1 ILE 9 8.90 +/- 0.42 0.021% * 0.2453% (0.57 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 ILE 9 10.76 +/- 0.46 0.007% * 0.4328% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QD1 ILE 9 12.70 +/- 0.68 0.003% * 0.1943% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 9 13.54 +/- 0.43 0.002% * 0.1337% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 65 (1.50, 0.85, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 108.1: O HG12 ILE 9 - QD1 ILE 9 2.16 +/- 0.01 99.796% * 98.0210% (0.99 4.42 108.11) = 100.000% kept HB2 LYS+ 21 - QD1 ILE 9 6.88 +/- 0.37 0.101% * 0.1838% (0.41 0.02 0.94) = 0.000% QD LYS+ 21 - QD1 ILE 9 7.90 +/- 0.58 0.049% * 0.1838% (0.41 0.02 0.94) = 0.000% QD LYS+ 32 - QD1 ILE 9 8.96 +/- 0.60 0.021% * 0.2893% (0.65 0.02 0.02) = 0.000% QG LYS+ 33 - QD1 ILE 9 9.50 +/- 0.49 0.014% * 0.4128% (0.92 0.02 0.02) = 0.000% T HB3 ARG+ 47 - QD1 ILE 9 9.91 +/- 0.55 0.011% * 0.4383% (0.98 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 ILE 9 10.76 +/- 0.46 0.007% * 0.3927% (0.88 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 ILE 9 51.61 +/- 9.68 0.000% * 0.0783% (0.18 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.00, 0.85, 53.84 ppm): 13 chemical-shift based assignments, quality = 0.9, support = 5.12, residual support = 98.8: O T HB ILE 9 - QD1 ILE 9 2.86 +/- 0.25 48.021% * 87.3625% (0.97 5.42 108.11) = 90.577% kept T HB ILE 79 - QD1 ILE 9 2.98 +/- 0.53 41.576% * 10.4732% (0.28 2.25 9.34) = 9.401% kept T QB MET 18 - QD1 ILE 9 3.87 +/- 0.20 8.614% * 0.0585% (0.18 0.02 34.16) = 0.011% HB2 GLU- 19 - QD1 ILE 9 5.93 +/- 0.77 0.749% * 0.3277% (0.98 0.02 0.02) = 0.005% HB3 LYS+ 34 - QD1 ILE 9 5.97 +/- 0.60 0.812% * 0.2900% (0.87 0.02 0.02) = 0.005% T HB3 MET 26 - QD1 ILE 9 8.86 +/- 0.45 0.055% * 0.3086% (0.92 0.02 0.02) = 0.000% HG3 MET 46 - QD1 ILE 9 9.26 +/- 0.65 0.053% * 0.2677% (0.80 0.02 0.02) = 0.000% HG2 PRO 17 - QD1 ILE 9 8.86 +/- 0.68 0.060% * 0.1627% (0.49 0.02 0.02) = 0.000% HG3 GLU- 60 - QD1 ILE 9 11.37 +/- 0.60 0.013% * 0.2028% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 33 - QD1 ILE 9 9.30 +/- 0.53 0.047% * 0.0452% (0.14 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 9 22.29 +/- 2.99 0.000% * 0.3336% (1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 9 18.20 +/- 2.10 0.001% * 0.0930% (0.28 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 9 46.69 +/- 9.21 0.000% * 0.0744% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.83, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.17, residual support = 243.9: T QG2 ILE 79 - QD1 ILE 79 2.21 +/- 0.17 76.483% * 97.8390% (0.98 6.17 244.02) = 99.957% kept QD2 LEU 61 - QD1 ILE 79 3.13 +/- 0.78 20.704% * 0.1330% (0.41 0.02 0.02) = 0.037% QD1 ILE 9 - QD1 ILE 79 4.94 +/- 0.49 1.156% * 0.2092% (0.65 0.02 9.34) = 0.003% QD1 LEU 68 - QD1 ILE 79 5.09 +/- 0.45 1.340% * 0.1214% (0.38 0.02 0.02) = 0.002% T QG2 ILE 9 - QD1 ILE 79 6.64 +/- 0.34 0.123% * 0.2472% (0.76 0.02 9.34) = 0.000% QG2 THR 10 - QD1 ILE 79 6.90 +/- 0.35 0.087% * 0.2218% (0.69 0.02 14.32) = 0.000% HG LEU 71 - QD1 ILE 79 7.67 +/- 0.21 0.049% * 0.3227% (1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 ILE 79 8.60 +/- 0.41 0.022% * 0.3121% (0.97 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 ILE 79 9.28 +/- 0.43 0.014% * 0.2590% (0.80 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 ILE 79 10.40 +/- 0.41 0.007% * 0.2349% (0.73 0.02 0.02) = 0.000% QD2 LEU 37 - QD1 ILE 79 9.72 +/- 0.66 0.012% * 0.0998% (0.31 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.02 A, kept. Peak 68 (1.28, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 6.03, residual support = 236.0: O T HG13 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 87.410% * 74.3378% (1.00 6.14 244.02) = 96.620% kept T HG LEU 50 - QD1 ILE 79 3.13 +/- 0.15 9.319% * 24.3537% (0.65 3.11 8.12) = 3.375% kept HG LEU 31 - QD1 ILE 79 4.07 +/- 0.43 2.236% * 0.1086% (0.45 0.02 0.02) = 0.004% HB3 LEU 31 - QD1 ILE 79 5.72 +/- 0.38 0.268% * 0.2024% (0.84 0.02 0.02) = 0.001% HG12 ILE 48 - QD1 ILE 79 5.41 +/- 0.43 0.379% * 0.0826% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 ILE 79 5.61 +/- 0.35 0.286% * 0.0637% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 79 6.90 +/- 0.35 0.082% * 0.1115% (0.46 0.02 14.32) = 0.000% QG LYS+ 21 - QD1 ILE 79 9.10 +/- 0.54 0.017% * 0.1664% (0.69 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 79 12.49 +/- 1.49 0.003% * 0.0909% (0.38 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 79 17.79 +/- 2.00 0.000% * 0.2423% (1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 79 44.24 +/- 7.59 0.000% * 0.2401% (0.99 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 69 (1.47, 0.71, 53.84 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 244.0: O T HG12 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 99.207% * 99.1109% (1.00 5.79 244.02) = 99.998% kept HB3 LYS+ 58 - QD1 ILE 79 5.61 +/- 0.35 0.321% * 0.3370% (0.98 0.02 0.02) = 0.001% T HG2 ARG+ 78 - QD1 ILE 79 5.62 +/- 0.61 0.368% * 0.1536% (0.45 0.02 73.82) = 0.001% T HG13 ILE 9 - QD1 ILE 79 7.08 +/- 0.60 0.091% * 0.1169% (0.34 0.02 9.34) = 0.000% HB2 LYS+ 21 - QD1 ILE 79 10.56 +/- 0.67 0.008% * 0.2216% (0.65 0.02 0.02) = 0.000% QG LYS+ 33 - QD1 ILE 79 10.84 +/- 0.22 0.006% * 0.0600% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 70 (2.02, 0.71, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 244.0: O T HB ILE 79 - QD1 ILE 79 3.14 +/- 0.27 95.246% * 97.3588% (0.99 6.31 244.02) = 99.990% kept HG3 GLN 49 - QD1 ILE 79 6.03 +/- 0.56 2.346% * 0.1637% (0.53 0.02 4.13) = 0.004% HG3 GLU- 60 - QD1 ILE 79 6.79 +/- 0.76 1.251% * 0.2790% (0.90 0.02 0.02) = 0.004% QB MET 18 - QD1 ILE 79 8.65 +/- 0.31 0.235% * 0.2872% (0.92 0.02 0.02) = 0.001% T HB ILE 9 - QD1 ILE 79 8.28 +/- 0.38 0.299% * 0.1514% (0.49 0.02 9.34) = 0.000% HG3 MET 46 - QD1 ILE 79 9.92 +/- 0.64 0.121% * 0.2259% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD1 ILE 79 9.68 +/- 0.46 0.123% * 0.2013% (0.65 0.02 0.02) = 0.000% HB3 MET 26 - QD1 ILE 79 8.43 +/- 0.56 0.281% * 0.0545% (0.18 0.02 0.02) = 0.000% QG MET 96 - QD1 ILE 79 13.19 +/- 1.40 0.024% * 0.2259% (0.73 0.02 0.02) = 0.000% HB2 GLU- 19 - QD1 ILE 79 10.93 +/- 0.70 0.058% * 0.0776% (0.25 0.02 0.02) = 0.000% HB VAL 97 - QD1 ILE 79 15.84 +/- 1.45 0.008% * 0.2491% (0.80 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 79 17.02 +/- 1.99 0.006% * 0.3084% (0.99 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 79 21.98 +/- 2.87 0.002% * 0.1168% (0.38 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 79 48.08 +/- 8.30 0.000% * 0.3003% (0.97 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 71 (5.53, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.42, residual support = 108.1: T HA ILE 9 - QD1 ILE 9 1.93 +/- 0.24 100.000% *100.0000% (0.92 5.42 108.11) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 5.41, residual support = 223.9: O T QD1 ILE 48 - HB ILE 48 3.18 +/- 0.02 79.231% * 93.8522% (0.61 5.49 227.55) = 98.416% kept QD1 LEU 31 - HB ILE 48 4.03 +/- 0.32 20.648% * 5.7969% (0.54 0.38 0.02) = 1.584% QG2 THR 10 - HB ILE 48 9.88 +/- 0.37 0.091% * 0.0763% (0.14 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 48 13.72 +/- 0.27 0.012% * 0.1862% (0.33 0.02 0.02) = 0.000% T QB ALA 24 - HB ILE 48 13.02 +/- 0.23 0.017% * 0.0883% (0.16 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 2.16, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.594, support = 5.44, residual support = 227.5: O T QG2 ILE 48 - HB ILE 48 2.10 +/- 0.02 95.567% * 99.1517% (0.59 5.44 227.55) = 99.984% kept QD1 LEU 61 - HB ILE 48 4.95 +/- 1.17 4.368% * 0.3345% (0.54 0.02 25.80) = 0.015% QD2 LEU 35 - HB ILE 48 7.38 +/- 0.48 0.055% * 0.3458% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HB ILE 48 9.88 +/- 0.37 0.009% * 0.1680% (0.27 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.545, support = 5.0, residual support = 227.6: O T HG13 ILE 48 - HB ILE 48 2.44 +/- 0.12 99.961% * 98.9943% (0.54 5.00 227.55) = 100.000% kept QG2 THR 10 - HB ILE 48 9.88 +/- 0.37 0.024% * 0.3169% (0.44 0.02 0.02) = 0.000% QG2 THR 42 - HB ILE 48 12.25 +/- 0.37 0.007% * 0.3136% (0.43 0.02 0.02) = 0.000% HB3 LEU 57 - HB ILE 48 11.62 +/- 0.49 0.009% * 0.0799% (0.11 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 61.40 +/- 9.71 0.000% * 0.2953% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 76 (1.29, 2.16, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.48, support = 5.0, residual support = 227.5: O T HG12 ILE 48 - HB ILE 48 2.46 +/- 0.12 99.613% * 96.7763% (0.48 5.00 227.55) = 99.999% kept HB3 LEU 31 - HB ILE 48 7.75 +/- 0.67 0.125% * 0.5020% (0.62 0.02 0.02) = 0.001% HG13 ILE 79 - HB ILE 48 7.58 +/- 0.47 0.138% * 0.3871% (0.48 0.02 0.02) = 0.001% QG LYS+ 92 - HB ILE 48 10.61 +/- 1.48 0.024% * 0.4056% (0.50 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 48 8.92 +/- 0.27 0.047% * 0.1263% (0.16 0.02 0.37) = 0.000% QG2 THR 10 - HB ILE 48 9.88 +/- 0.37 0.026% * 0.2181% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 48 10.13 +/- 0.30 0.022% * 0.1574% (0.20 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 48 14.54 +/- 0.44 0.002% * 0.5020% (0.62 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 48 17.94 +/- 2.24 0.001% * 0.3871% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB ILE 48 16.67 +/- 0.33 0.001% * 0.1901% (0.24 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 51.81 +/- 8.16 0.000% * 0.3479% (0.43 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) kept Peak 78 (1.46, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 5.91, residual support = 235.9: O T HG12 ILE 79 - HB ILE 79 2.54 +/- 0.07 63.984% * 88.2881% (0.99 6.00 244.02) = 94.041% kept O T HG13 ILE 9 - HB ILE 9 2.84 +/- 0.17 33.667% * 10.6223% (0.16 4.54 108.11) = 5.953% kept T HG2 ARG+ 78 - HB ILE 79 5.29 +/- 0.70 0.997% * 0.1563% (0.52 0.02 73.82) = 0.003% T HG13 ILE 9 - HB ILE 79 5.26 +/- 0.50 1.116% * 0.1222% (0.41 0.02 9.34) = 0.002% T HG2 ARG+ 78 - HB ILE 9 7.50 +/- 0.99 0.124% * 0.0599% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 9.47 +/- 0.27 0.024% * 0.2932% (0.98 0.02 0.02) = 0.000% T HG12 ILE 79 - HB ILE 9 8.68 +/- 0.54 0.044% * 0.1129% (0.38 0.02 9.34) = 0.000% HB2 LYS+ 21 - HB ILE 79 9.89 +/- 0.34 0.019% * 0.1682% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 9 9.62 +/- 0.56 0.024% * 0.0645% (0.22 0.02 0.94) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.11 +/- 0.26 0.001% * 0.1124% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 79 (1.27, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.959, support = 6.34, residual support = 243.9: O T HG13 ILE 79 - HB ILE 79 2.39 +/- 0.12 97.706% * 75.6362% (0.96 6.34 244.02) = 99.940% kept T QG2 THR 10 - HB ILE 9 6.55 +/- 0.15 0.242% * 9.7847% (0.18 4.38 55.08) = 0.032% T QG2 THR 10 - HB ILE 79 7.20 +/- 0.32 0.140% * 12.6166% (0.47 2.17 14.32) = 0.024% HG LEU 31 - HB ILE 79 5.18 +/- 0.46 1.117% * 0.1500% (0.60 0.02 0.02) = 0.002% HG LEU 50 - HB ILE 79 6.35 +/- 0.26 0.327% * 0.1980% (0.80 0.02 8.12) = 0.001% HB3 LEU 31 - HB ILE 79 6.96 +/- 0.36 0.172% * 0.1698% (0.68 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 79 8.91 +/- 0.26 0.039% * 0.1301% (0.52 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 79 7.92 +/- 0.59 0.088% * 0.0550% (0.22 0.02 0.02) = 0.000% T HG13 ILE 79 - HB ILE 9 8.77 +/- 0.51 0.044% * 0.0915% (0.37 0.02 9.34) = 0.000% HB3 LYS+ 58 - HB ILE 79 9.47 +/- 0.27 0.027% * 0.0610% (0.25 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 9 9.75 +/- 0.52 0.024% * 0.0575% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 9 9.79 +/- 0.71 0.024% * 0.0499% (0.20 0.02 0.94) = 0.000% HB3 LEU 31 - HB ILE 9 10.88 +/- 0.62 0.013% * 0.0651% (0.26 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 79 10.17 +/- 0.41 0.018% * 0.0433% (0.17 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 9 12.43 +/- 0.37 0.005% * 0.0759% (0.31 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 11.59 +/- 0.48 0.008% * 0.0211% (0.08 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 17.33 +/- 1.49 0.001% * 0.0617% (0.25 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 79 22.30 +/- 2.64 0.000% * 0.2386% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.11 +/- 0.26 0.002% * 0.0234% (0.09 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 15.98 +/- 0.43 0.001% * 0.0166% (0.07 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 24.19 +/- 2.86 0.000% * 0.0915% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 20.63 +/- 1.26 0.000% * 0.0236% (0.10 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 79 52.66 +/- 9.58 0.000% * 0.2451% (0.99 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 52.18 +/-10.57 0.000% * 0.0939% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.84, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.818, support = 6.0, residual support = 200.2: O T QG2 ILE 79 - HB ILE 79 2.11 +/- 0.01 41.240% * 43.1188% (0.97 6.55 244.02) = 71.091% kept O T QG2 ILE 9 - HB ILE 9 2.11 +/- 0.01 41.786% * 12.3163% (0.36 5.06 108.11) = 20.575% kept T QD1 ILE 9 - HB ILE 79 2.98 +/- 0.53 8.655% * 13.1337% (0.86 2.25 9.34) = 4.545% kept O T QD1 ILE 9 - HB ILE 9 2.86 +/- 0.25 7.778% * 12.0986% (0.33 5.42 108.11) = 3.762% kept T QG2 THR 10 - HB ILE 9 6.55 +/- 0.15 0.047% * 7.9298% (0.27 4.38 55.08) = 0.015% T QG2 THR 10 - HB ILE 79 7.20 +/- 0.32 0.028% * 10.2249% (0.70 2.17 14.32) = 0.011% T QG2 ILE 9 - HB ILE 79 5.54 +/- 0.36 0.136% * 0.1271% (0.94 0.02 9.34) = 0.001% T QG2 ILE 79 - HB ILE 9 5.60 +/- 0.42 0.131% * 0.0505% (0.37 0.02 9.34) = 0.000% QD1 LEU 68 - HB ILE 79 6.22 +/- 0.33 0.069% * 0.0815% (0.60 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 79 6.81 +/- 0.86 0.050% * 0.0299% (0.22 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 79 6.97 +/- 0.34 0.034% * 0.0335% (0.25 0.02 8.12) = 0.000% QG2 VAL 39 - HB ILE 9 8.50 +/- 0.48 0.011% * 0.0497% (0.37 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 9 7.85 +/- 0.64 0.018% * 0.0271% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 79 10.22 +/- 0.50 0.003% * 0.1297% (0.96 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 9.92 +/- 0.75 0.004% * 0.0707% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 79 11.20 +/- 0.26 0.002% * 0.1332% (0.99 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 11.93 +/- 0.44 0.001% * 0.1205% (0.89 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 10.13 +/- 0.45 0.003% * 0.0312% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 13.45 +/- 0.25 0.001% * 0.1240% (0.92 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 12.47 +/- 0.42 0.001% * 0.0511% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 14.67 +/- 0.32 0.000% * 0.0476% (0.35 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 11.91 +/- 0.89 0.001% * 0.0115% (0.08 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 12.19 +/- 0.36 0.001% * 0.0128% (0.10 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 17.83 +/- 0.48 0.000% * 0.0462% (0.34 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.915, support = 6.3, residual support = 243.3: O T QD1 ILE 79 - HB ILE 79 3.14 +/- 0.27 53.059% * 79.8667% (0.92 6.31 244.02) = 99.700% kept T QG2 THR 10 - HB ILE 9 6.55 +/- 0.15 0.669% * 8.1428% (0.13 4.38 55.08) = 0.128% T QG2 THR 10 - HB ILE 79 7.20 +/- 0.32 0.398% * 10.4995% (0.35 2.17 14.32) = 0.098% QG2 VAL 73 - HB ILE 79 4.66 +/- 0.39 5.776% * 0.2458% (0.89 0.02 0.14) = 0.033% T QD2 LEU 35 - HB ILE 79 4.31 +/- 0.51 10.289% * 0.0683% (0.25 0.02 0.02) = 0.017% T QD2 LEU 35 - HB ILE 9 3.65 +/- 0.26 23.215% * 0.0262% (0.10 0.02 2.82) = 0.014% QG2 ILE 48 - HB ILE 79 4.57 +/- 0.23 6.050% * 0.0542% (0.20 0.02 0.02) = 0.008% T QD1 ILE 79 - HB ILE 9 8.28 +/- 0.38 0.160% * 0.0970% (0.35 0.02 9.34) = 0.000% QG1 VAL 82 - HB ILE 79 9.33 +/- 0.40 0.082% * 0.1334% (0.48 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 79 10.89 +/- 0.34 0.031% * 0.2530% (0.92 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 9 9.62 +/- 0.33 0.066% * 0.0942% (0.34 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 79 11.74 +/- 0.21 0.020% * 0.2530% (0.92 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 9 10.16 +/- 0.67 0.051% * 0.0511% (0.19 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 9 8.74 +/- 0.30 0.118% * 0.0208% (0.08 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 9 13.37 +/- 0.60 0.009% * 0.0970% (0.35 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 9 14.28 +/- 0.43 0.006% * 0.0970% (0.35 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) kept Peak 84 (1.28, 1.28, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept Peak 85 (1.47, 1.28, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 5.81, residual support = 244.0: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 99.901% * 99.1083% (0.96 5.81 244.02) = 100.000% kept HG2 ARG+ 78 - HG13 ILE 79 6.08 +/- 0.52 0.065% * 0.1664% (0.47 0.02 73.82) = 0.000% HB3 LYS+ 58 - HG13 ILE 79 7.83 +/- 0.34 0.013% * 0.3368% (0.95 0.02 0.02) = 0.000% HG13 ILE 9 - HG13 ILE 79 7.47 +/- 0.52 0.019% * 0.1283% (0.36 0.02 9.34) = 0.000% T HB2 LYS+ 21 - HG13 ILE 79 10.57 +/- 0.50 0.002% * 0.2074% (0.58 0.02 0.02) = 0.000% QG LYS+ 33 - HG13 ILE 79 13.32 +/- 0.25 0.001% * 0.0528% (0.15 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 86 (2.03, 1.28, 27.95 ppm): 13 chemical-shift based assignments, quality = 0.953, support = 6.34, residual support = 244.0: O T HB ILE 79 - HG13 ILE 79 2.39 +/- 0.12 99.833% * 97.5103% (0.95 6.34 244.02) = 100.000% kept HG3 GLN 49 - HG13 ILE 79 9.22 +/- 0.55 0.044% * 0.2132% (0.66 0.02 4.13) = 0.000% QB MET 18 - HG13 ILE 79 9.39 +/- 0.42 0.029% * 0.3076% (0.95 0.02 0.02) = 0.000% T HB ILE 9 - HG13 ILE 79 8.77 +/- 0.51 0.045% * 0.1059% (0.33 0.02 9.34) = 0.000% HG3 GLU- 60 - HG13 ILE 79 10.38 +/- 0.68 0.019% * 0.2372% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 79 10.88 +/- 0.64 0.012% * 0.1511% (0.47 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 79 13.02 +/- 0.71 0.005% * 0.1757% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HG13 ILE 79 11.09 +/- 0.85 0.011% * 0.0479% (0.15 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 79 17.12 +/- 1.92 0.001% * 0.2692% (0.83 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 79 21.35 +/- 2.58 0.000% * 0.3076% (0.95 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 79 20.42 +/- 1.70 0.000% * 0.2865% (0.89 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 27.01 +/- 3.63 0.000% * 0.0774% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 57.58 +/-10.40 0.000% * 0.3104% (0.96 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 87 (0.83, 1.28, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.942, support = 6.31, residual support = 243.9: O T QG2 ILE 79 - HG13 ILE 79 3.20 +/- 0.06 81.383% * 97.8853% (0.94 6.31 244.02) = 99.961% kept QD1 ILE 9 - HG13 ILE 79 4.86 +/- 0.59 8.577% * 0.2047% (0.62 0.02 9.34) = 0.022% T QD2 LEU 61 - HG13 ILE 79 5.43 +/- 0.84 5.148% * 0.1301% (0.40 0.02 0.02) = 0.008% T QD1 LEU 68 - HG13 ILE 79 5.38 +/- 0.32 3.923% * 0.1188% (0.36 0.02 0.02) = 0.006% T QG2 ILE 9 - HG13 ILE 79 7.49 +/- 0.36 0.516% * 0.2419% (0.73 0.02 9.34) = 0.002% QG2 THR 10 - HG13 ILE 79 8.43 +/- 0.30 0.249% * 0.2170% (0.66 0.02 14.32) = 0.001% HG LEU 71 - HG13 ILE 79 10.15 +/- 0.42 0.082% * 0.3158% (0.96 0.02 0.02) = 0.000% QG2 VAL 84 - HG13 ILE 79 11.80 +/- 0.48 0.033% * 0.3054% (0.93 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 79 11.73 +/- 0.46 0.034% * 0.2534% (0.77 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 79 11.39 +/- 0.79 0.044% * 0.0977% (0.30 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 79 13.99 +/- 0.43 0.012% * 0.2298% (0.70 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.10 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 6.13, residual support = 243.9: O T QD1 ILE 79 - HG13 ILE 79 2.14 +/- 0.01 85.085% * 98.6104% (0.91 6.14 244.02) = 99.950% kept T QG2 VAL 73 - HG13 ILE 79 3.01 +/- 0.33 13.147% * 0.3136% (0.89 0.02 0.14) = 0.049% T QG2 ILE 48 - HG13 ILE 79 4.40 +/- 0.37 1.556% * 0.0595% (0.17 0.02 0.02) = 0.001% QD2 LEU 35 - HG13 ILE 79 6.14 +/- 0.48 0.170% * 0.0756% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 79 8.43 +/- 0.30 0.023% * 0.1194% (0.34 0.02 14.32) = 0.000% QD1 LEU 57 - HG13 ILE 79 10.38 +/- 0.53 0.007% * 0.3214% (0.91 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 79 10.16 +/- 0.45 0.008% * 0.1787% (0.51 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 79 11.39 +/- 0.40 0.004% * 0.3214% (0.91 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.771, support = 5.97, residual support = 103.8: O T HB ILE 9 - HA ILE 9 3.00 +/- 0.02 72.459% * 80.0429% (0.79 6.09 108.11) = 95.690% kept T HB ILE 79 - HA ILE 9 4.03 +/- 0.41 14.338% * 18.1496% (0.33 3.36 9.34) = 4.293% kept QB MET 18 - HA ILE 9 4.04 +/- 0.25 12.760% * 0.0731% (0.22 0.02 34.16) = 0.015% HB2 GLU- 19 - HA ILE 9 8.19 +/- 0.42 0.185% * 0.2357% (0.71 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA ILE 9 9.20 +/- 0.68 0.096% * 0.2537% (0.76 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 9 10.49 +/- 0.47 0.041% * 0.2426% (0.73 0.02 0.02) = 0.000% HG2 PRO 17 - HA ILE 9 9.35 +/- 0.77 0.096% * 0.0897% (0.27 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 9 12.85 +/- 0.53 0.012% * 0.2105% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ILE 9 13.05 +/- 0.49 0.011% * 0.2009% (0.60 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 9 22.77 +/- 2.71 0.001% * 0.1081% (0.33 0.02 0.02) = 0.000% QG MET 102 - HA ILE 9 27.87 +/- 3.45 0.000% * 0.2576% (0.78 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 22.83 +/- 2.09 0.000% * 0.0460% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 57.34 +/-11.12 0.000% * 0.0897% (0.27 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.49, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 5.3, residual support = 108.1: O T HG12 ILE 9 - HA ILE 9 3.59 +/- 0.16 96.094% * 97.7832% (0.54 5.30 108.11) = 99.992% kept T HG12 ILE 79 - HA ILE 9 6.32 +/- 0.39 3.357% * 0.1657% (0.24 0.02 9.34) = 0.006% HB3 ARG+ 47 - HA ILE 9 10.60 +/- 0.63 0.173% * 0.4658% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 21 - HA ILE 9 10.46 +/- 0.30 0.161% * 0.4485% (0.66 0.02 0.94) = 0.001% HB3 LYS+ 58 - HA ILE 9 12.29 +/- 0.30 0.062% * 0.4949% (0.73 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 9 12.52 +/- 0.31 0.055% * 0.5080% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HA ILE 9 11.38 +/- 0.42 0.097% * 0.1339% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.727, support = 5.26, residual support = 106.3: T QD1 ILE 9 - HA ILE 9 1.93 +/- 0.24 76.294% * 40.8248% (0.73 5.42 108.11) = 78.321% kept O T QG2 ILE 9 - HA ILE 9 2.50 +/- 0.16 19.687% * 40.4243% (0.78 5.06 108.11) = 20.012% kept T QG2 ILE 79 - HA ILE 9 3.33 +/- 0.34 3.741% * 17.7075% (0.75 2.30 9.34) = 1.666% QG2 THR 10 - HA ILE 9 5.30 +/- 0.10 0.177% * 0.1155% (0.56 0.02 55.08) = 0.001% QG2 VAL 39 - HA ILE 9 8.17 +/- 0.45 0.014% * 0.1617% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HA ILE 9 6.49 +/- 0.31 0.057% * 0.0252% (0.12 0.02 0.65) = 0.000% QD2 LEU 37 - HA ILE 9 8.64 +/- 0.65 0.009% * 0.0989% (0.48 0.02 0.02) = 0.000% QD1 LEU 68 - HA ILE 9 9.02 +/- 0.25 0.008% * 0.1120% (0.54 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 9 10.95 +/- 0.30 0.002% * 0.1574% (0.76 0.02 0.02) = 0.000% QD1 LEU 50 - HA ILE 9 10.02 +/- 0.31 0.004% * 0.0503% (0.24 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 9.56 +/- 0.87 0.006% * 0.0286% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 9 13.27 +/- 0.24 0.001% * 0.1574% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 9 15.68 +/- 0.29 0.000% * 0.1362% (0.66 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 94 (1.45, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 5.38, residual support = 108.1: O T HG13 ILE 9 - HA ILE 9 3.01 +/- 0.29 93.928% * 98.7575% (0.79 5.38 108.11) = 99.980% kept T HG2 ARG+ 78 - HA ILE 9 5.37 +/- 0.97 4.471% * 0.3645% (0.78 0.02 0.02) = 0.018% T HG12 ILE 79 - HA ILE 9 6.32 +/- 0.39 1.446% * 0.1380% (0.30 0.02 9.34) = 0.002% QB ALA 13 - HA ILE 9 9.27 +/- 0.38 0.121% * 0.1649% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 9 12.29 +/- 0.30 0.023% * 0.3677% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ILE 9 14.63 +/- 0.67 0.008% * 0.1255% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 9 17.49 +/- 0.32 0.003% * 0.0819% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 0.0199, residual support = 242.3: O T HB ILE 79 - HA ILE 79 2.97 +/- 0.03 98.857% * 10.5982% (0.98 0.02 244.02) = 99.290% kept HG3 GLN 49 - HA ILE 79 7.01 +/- 0.25 0.587% * 6.0136% (0.56 0.02 4.13) = 0.334% QB MET 18 - HA ILE 79 8.96 +/- 0.38 0.135% * 10.0478% (0.93 0.02 0.02) = 0.129% HG3 GLU- 60 - HA ILE 79 9.01 +/- 0.52 0.135% * 9.2136% (0.86 0.02 0.02) = 0.118% T HB ILE 9 - HA ILE 79 8.52 +/- 0.28 0.180% * 4.7621% (0.44 0.02 9.34) = 0.081% HG3 MET 46 - HA ILE 79 11.70 +/- 0.56 0.028% * 7.2962% (0.68 0.02 0.02) = 0.019% HB3 LYS+ 34 - HA ILE 79 11.97 +/- 0.52 0.024% * 6.4424% (0.60 0.02 0.02) = 0.015% HB2 GLU- 19 - HA ILE 79 11.98 +/- 0.64 0.024% * 2.3648% (0.22 0.02 0.02) = 0.005% HB3 MET 26 - HA ILE 79 11.94 +/- 0.51 0.024% * 1.6389% (0.15 0.02 0.02) = 0.004% QG MET 96 - HA ILE 79 17.39 +/- 1.83 0.003% * 8.1175% (0.75 0.02 0.02) = 0.002% QB LYS+ 99 - HA ILE 79 21.90 +/- 2.50 0.001% * 10.5982% (0.98 0.02 0.02) = 0.001% HB VAL 97 - HA ILE 79 20.87 +/- 1.80 0.001% * 8.8721% (0.82 0.02 0.02) = 0.001% QG MET 102 - HA ILE 79 27.73 +/- 3.32 0.000% * 3.6232% (0.34 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 58.62 +/-10.35 0.000% * 10.4115% (0.97 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 20 structures by 0.55 A, eliminated. Peak unassigned. Peak 97 (1.47, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 5.91, residual support = 233.7: O T HG12 ILE 79 - HA ILE 79 3.53 +/- 0.08 78.452% * 78.2941% (0.93 5.94 244.02) = 93.917% kept T HG2 ARG+ 78 - HA ILE 79 4.74 +/- 0.80 18.925% * 20.9989% (0.27 5.42 73.82) = 6.076% kept HB3 LYS+ 58 - HA ILE 79 6.97 +/- 0.25 1.344% * 0.2712% (0.96 0.02 0.02) = 0.006% T HG13 ILE 9 - HA ILE 79 7.56 +/- 0.56 0.935% * 0.0551% (0.20 0.02 9.34) = 0.001% HB3 ARG+ 47 - HA ILE 79 9.11 +/- 0.58 0.285% * 0.0620% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 79 12.62 +/- 0.38 0.038% * 0.2326% (0.82 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 79 13.81 +/- 0.26 0.022% * 0.0860% (0.30 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.83, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 6.61, residual support = 244.0: O T QG2 ILE 79 - HA ILE 79 2.67 +/- 0.08 94.430% * 98.0661% (0.88 6.61 244.02) = 99.989% kept QD2 LEU 61 - HA ILE 79 5.32 +/- 0.83 2.225% * 0.1874% (0.56 0.02 0.02) = 0.005% QD1 ILE 9 - HA ILE 79 5.12 +/- 0.47 2.211% * 0.1611% (0.48 0.02 9.34) = 0.004% T QG2 THR 10 - HA ILE 79 6.46 +/- 0.32 0.497% * 0.2232% (0.67 0.02 14.32) = 0.001% T QG2 ILE 9 - HA ILE 79 6.84 +/- 0.35 0.361% * 0.2008% (0.60 0.02 9.34) = 0.001% QD1 LEU 68 - HA ILE 79 7.62 +/- 0.27 0.182% * 0.0825% (0.25 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 79 10.29 +/- 0.26 0.029% * 0.2872% (0.86 0.02 0.02) = 0.000% QG2 VAL 39 - HA ILE 79 10.39 +/- 0.42 0.028% * 0.2142% (0.64 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 79 11.74 +/- 0.28 0.013% * 0.3245% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 79 12.62 +/- 0.26 0.009% * 0.1874% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HA ILE 79 11.62 +/- 0.68 0.014% * 0.0655% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.27, 4.85, 58.69 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.39, residual support = 237.3: O T HG13 ILE 79 - HA ILE 79 2.84 +/- 0.22 92.473% * 64.2666% (0.88 6.48 244.02) = 97.150% kept HG LEU 50 - HA ILE 79 4.66 +/- 0.15 5.022% * 34.6629% (0.88 3.49 8.12) = 2.846% kept HG LEU 31 - HA ILE 79 6.50 +/- 0.34 0.736% * 0.1606% (0.72 0.02 0.02) = 0.002% T QG2 THR 10 - HA ILE 79 6.46 +/- 0.32 0.757% * 0.1061% (0.47 0.02 14.32) = 0.001% HB3 LYS+ 58 - HA ILE 79 6.97 +/- 0.25 0.454% * 0.0520% (0.23 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 79 8.57 +/- 0.33 0.136% * 0.1252% (0.56 0.02 0.02) = 0.000% HG12 ILE 48 - HA ILE 79 7.60 +/- 0.40 0.289% * 0.0341% (0.15 0.02 0.02) = 0.000% HB3 LEU 61 - HA ILE 79 8.99 +/- 0.30 0.101% * 0.0552% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA ILE 79 11.21 +/- 0.25 0.026% * 0.0909% (0.41 0.02 0.02) = 0.000% QG LYS+ 92 - HA ILE 79 15.70 +/- 1.70 0.005% * 0.0387% (0.17 0.02 0.02) = 0.000% QG LYS+ 99 - HA ILE 79 22.78 +/- 2.48 0.000% * 0.1984% (0.88 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 79 53.80 +/- 9.46 0.000% * 0.2092% (0.93 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 6.43, residual support = 244.0: T QD1 ILE 79 - HA ILE 79 1.91 +/- 0.29 99.149% * 98.7274% (0.98 6.43 244.02) = 99.998% kept QG2 VAL 73 - HA ILE 79 5.20 +/- 0.27 0.495% * 0.3037% (0.97 0.02 0.14) = 0.002% T QG2 THR 10 - HA ILE 79 6.46 +/- 0.32 0.118% * 0.1066% (0.34 0.02 14.32) = 0.000% QD2 LEU 35 - HA ILE 79 5.79 +/- 0.48 0.181% * 0.0478% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HA ILE 79 8.45 +/- 0.34 0.027% * 0.3070% (0.98 0.02 0.02) = 0.000% QG1 VAL 82 - HA ILE 79 8.07 +/- 0.44 0.028% * 0.2004% (0.64 0.02 0.02) = 0.000% QG2 VAL 4 - HA ILE 79 13.64 +/- 0.21 0.001% * 0.3070% (0.98 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.44, residual support = 227.6: O T HB ILE 48 - HA ILE 48 3.02 +/- 0.00 99.936% * 99.5385% (0.81 5.44 227.55) = 100.000% kept HB2 GLU- 36 - HA ILE 48 10.47 +/- 0.43 0.060% * 0.2656% (0.59 0.02 0.02) = 0.000% QG GLU- 98 - HA ILE 48 17.37 +/- 1.89 0.004% * 0.1092% (0.24 0.02 0.02) = 0.000% T QG GLU- 101 - HA ILE 48 21.56 +/- 2.42 0.001% * 0.0867% (0.19 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.29, 4.95, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.932, support = 5.44, residual support = 227.5: O T HG12 ILE 48 - HA ILE 48 3.57 +/- 0.21 95.340% * 97.8746% (0.93 5.44 227.55) = 99.991% kept HG13 ILE 79 - HA ILE 48 6.94 +/- 0.48 2.343% * 0.1814% (0.47 0.02 0.02) = 0.005% QG2 THR 10 - HA ILE 48 7.42 +/- 0.36 1.319% * 0.1535% (0.40 0.02 0.02) = 0.002% HB3 LEU 31 - HA ILE 48 8.66 +/- 0.57 0.528% * 0.3113% (0.81 0.02 0.02) = 0.002% T QG LYS+ 92 - HA ILE 48 11.79 +/- 1.40 0.114% * 0.3653% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 48 9.89 +/- 0.22 0.218% * 0.1281% (0.33 0.02 0.02) = 0.000% T QG LYS+ 21 - HA ILE 48 14.20 +/- 0.24 0.025% * 0.3525% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ILE 48 11.40 +/- 0.37 0.096% * 0.0575% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 21 - HA ILE 48 16.08 +/- 0.24 0.012% * 0.2411% (0.62 0.02 0.02) = 0.000% T QG LYS+ 99 - HA ILE 48 19.71 +/- 2.54 0.005% * 0.1814% (0.47 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 48 52.48 +/- 8.76 0.000% * 0.1532% (0.40 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.65, 4.95, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 6.18, residual support = 227.5: T QD1 ILE 48 - HA ILE 48 1.88 +/- 0.09 99.330% * 99.3568% (0.91 6.18 227.55) = 99.998% kept QD1 LEU 31 - HA ILE 48 4.45 +/- 0.31 0.640% * 0.2838% (0.81 0.02 0.02) = 0.002% QG2 THR 10 - HA ILE 48 7.42 +/- 0.36 0.029% * 0.0726% (0.21 0.02 0.02) = 0.000% QG1 VAL 4 - HA ILE 48 13.81 +/- 0.21 0.001% * 0.1923% (0.55 0.02 0.02) = 0.000% QB ALA 24 - HA ILE 48 13.98 +/- 0.22 0.001% * 0.0945% (0.27 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 5.44, residual support = 227.5: O T HG13 ILE 48 - HA ILE 48 3.44 +/- 0.18 98.705% * 97.6426% (0.70 5.44 227.55) = 99.995% kept QG2 THR 10 - HA ILE 48 7.42 +/- 0.36 1.086% * 0.3705% (0.72 0.02 0.02) = 0.004% HB3 LEU 57 - HA ILE 48 10.30 +/- 0.52 0.144% * 0.4286% (0.84 0.02 0.02) = 0.001% QG2 THR 42 - HA ILE 48 12.10 +/- 0.31 0.055% * 0.4431% (0.87 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HA ILE 48 16.47 +/- 0.67 0.009% * 0.3197% (0.62 0.02 0.02) = 0.000% QG2 THR 111 - HA ILE 48 40.70 +/- 7.86 0.000% * 0.3394% (0.66 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 62.07 +/-10.38 0.000% * 0.4561% (0.89 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 6.0, residual support = 227.5: O T QG2 ILE 48 - HA ILE 48 2.29 +/- 0.09 98.831% * 99.2929% (0.96 6.00 227.55) = 99.997% kept QD2 LEU 35 - HA ILE 48 5.73 +/- 0.50 0.470% * 0.3251% (0.95 0.02 0.02) = 0.002% QD1 LEU 61 - HA ILE 48 6.49 +/- 1.20 0.609% * 0.2409% (0.70 0.02 25.80) = 0.001% QG2 THR 10 - HA ILE 48 7.42 +/- 0.36 0.090% * 0.1410% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.74, 0.74, 59.99 ppm): 1 diagonal assignment: * QG2 ILE 48 - QG2 ILE 48 (1.00) kept Peak 111 (0.64, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 6.14, residual support = 226.1: T QD1 ILE 48 - QG2 ILE 48 2.29 +/- 0.14 28.441% * 99.0605% (0.73 6.18 227.55) = 99.370% kept QD1 LEU 31 - QG2 ILE 48 1.94 +/- 0.13 71.526% * 0.2498% (0.57 0.02 0.02) = 0.630% T QG2 THR 10 - QG2 ILE 48 7.35 +/- 0.36 0.025% * 0.0889% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - QG2 ILE 48 9.93 +/- 0.18 0.004% * 0.3686% (0.84 0.02 0.02) = 0.000% QB ALA 24 - QG2 ILE 48 9.69 +/- 0.19 0.005% * 0.2322% (0.53 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 112 (1.19, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.44, residual support = 227.5: O HG13 ILE 48 - QG2 ILE 48 2.85 +/- 0.47 99.310% * 98.7873% (1.00 5.44 227.55) = 99.998% kept T QG2 THR 10 - QG2 ILE 48 7.35 +/- 0.36 0.506% * 0.2600% (0.71 0.02 0.02) = 0.001% QG2 THR 42 - QG2 ILE 48 10.80 +/- 0.33 0.048% * 0.3362% (0.92 0.02 0.02) = 0.000% HB3 LEU 57 - QG2 ILE 48 9.42 +/- 0.39 0.109% * 0.1367% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 74 - QG2 ILE 48 11.83 +/- 0.62 0.027% * 0.0721% (0.20 0.02 0.02) = 0.000% QG2 THR 111 - QG2 ILE 48 33.36 +/- 6.34 0.000% * 0.0811% (0.22 0.02 0.02) = 0.000% QG LYS+ 118 - QG2 ILE 48 51.21 +/- 8.37 0.000% * 0.3266% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.29, 0.74, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.44, residual support = 227.5: O HG12 ILE 48 - QG2 ILE 48 2.56 +/- 0.47 91.003% * 97.8724% (0.97 5.44 227.55) = 99.978% kept T HG13 ILE 79 - QG2 ILE 48 4.40 +/- 0.37 5.553% * 0.1816% (0.49 0.02 0.02) = 0.011% HB3 LEU 31 - QG2 ILE 48 5.07 +/- 0.45 2.843% * 0.3116% (0.84 0.02 0.02) = 0.010% T QG2 THR 10 - QG2 ILE 48 7.35 +/- 0.36 0.230% * 0.1537% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG2 ILE 48 7.61 +/- 0.25 0.212% * 0.1282% (0.34 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 48 10.59 +/- 1.29 0.046% * 0.3657% (0.98 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 48 10.42 +/- 0.31 0.029% * 0.3529% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG2 ILE 48 9.05 +/- 0.24 0.067% * 0.0576% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 21 - QG2 ILE 48 11.99 +/- 0.23 0.013% * 0.2413% (0.65 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 48 15.69 +/- 2.00 0.004% * 0.1816% (0.49 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 48 43.21 +/- 7.08 0.000% * 0.1534% (0.41 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.16, 0.74, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.44, residual support = 227.6: O T HB ILE 48 - QG2 ILE 48 2.10 +/- 0.02 99.804% * 98.8170% (0.99 5.44 227.55) = 100.000% kept HG LEU 68 - QG2 ILE 48 7.08 +/- 0.99 0.107% * 0.0817% (0.22 0.02 0.02) = 0.000% HB2 GLU- 36 - QG2 ILE 48 9.04 +/- 0.21 0.016% * 0.3181% (0.87 0.02 0.02) = 0.000% HB2 LEU 68 - QG2 ILE 48 7.97 +/- 0.67 0.039% * 0.1132% (0.31 0.02 0.02) = 0.000% HB2 MET 26 - QG2 ILE 48 9.22 +/- 0.49 0.015% * 0.0817% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - QG2 ILE 48 9.33 +/- 0.58 0.014% * 0.0817% (0.22 0.02 0.02) = 0.000% QG GLU- 98 - QG2 ILE 48 13.64 +/- 1.66 0.002% * 0.1785% (0.49 0.02 0.02) = 0.000% HG3 GLU- 19 - QG2 ILE 48 12.99 +/- 0.50 0.002% * 0.1132% (0.31 0.02 0.02) = 0.000% HG2 GLU- 3 - QG2 ILE 48 14.22 +/- 0.88 0.001% * 0.0642% (0.18 0.02 0.02) = 0.000% QG GLU- 101 - QG2 ILE 48 17.24 +/- 2.05 0.000% * 0.1508% (0.41 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 115 (4.95, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 227.6: O T HA ILE 48 - QG2 ILE 48 2.29 +/- 0.09 99.979% * 99.4148% (1.00 6.00 227.55) = 100.000% kept HA GLU- 19 - QG2 ILE 48 10.71 +/- 0.41 0.010% * 0.3198% (0.97 0.02 0.02) = 0.000% HA ASP- 6 - QG2 ILE 48 10.48 +/- 0.21 0.011% * 0.2654% (0.80 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 116 (0.84, 0.84, 59.34 ppm): 2 diagonal assignments: * QG2 ILE 9 - QG2 ILE 9 (0.75) kept QG2 ILE 79 - QG2 ILE 79 (0.27) kept Peak 117 (0.83, 0.83, 59.02 ppm): 2 diagonal assignments: * QG2 ILE 79 - QG2 ILE 79 (0.89) kept QG2 ILE 9 - QG2 ILE 9 (0.13) kept Peak 118 (1.27, 0.83, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.84, support = 6.25, residual support = 241.7: O T HG13 ILE 79 - QG2 ILE 79 3.20 +/- 0.06 46.230% * 79.8365% (0.85 6.31 244.02) = 99.048% kept T QG2 THR 10 - QG2 ILE 79 5.78 +/- 0.29 1.458% * 18.3146% (0.45 2.71 14.32) = 0.717% HG LEU 31 - QG2 ILE 79 3.35 +/- 0.33 37.179% * 0.2049% (0.69 0.02 0.02) = 0.204% HB3 LEU 31 - QG2 ILE 79 5.09 +/- 0.30 2.868% * 0.1597% (0.54 0.02 0.02) = 0.012% HG12 ILE 48 - QG2 ILE 79 4.68 +/- 0.49 5.910% * 0.0435% (0.15 0.02 0.02) = 0.007% HG LEU 50 - QG2 ILE 79 6.12 +/- 0.08 0.939% * 0.2530% (0.85 0.02 8.12) = 0.006% T QG2 THR 10 - QG2 ILE 9 4.86 +/- 0.18 3.862% * 0.0264% (0.09 0.02 55.08) = 0.003% T HB3 LEU 61 - QG2 ILE 79 7.43 +/- 0.43 0.312% * 0.0704% (0.24 0.02 0.02) = 0.001% T HG13 ILE 79 - QG2 ILE 9 7.49 +/- 0.36 0.294% * 0.0495% (0.17 0.02 9.34) = 0.000% QG LYS+ 21 - QG2 ILE 79 8.62 +/- 0.24 0.121% * 0.1160% (0.39 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 8.28 +/- 0.21 0.155% * 0.0663% (0.22 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 9 7.72 +/- 0.62 0.248% * 0.0401% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 9 8.77 +/- 0.61 0.113% * 0.0312% (0.10 0.02 0.02) = 0.000% T HG LEU 50 - QG2 ILE 9 10.55 +/- 0.36 0.036% * 0.0495% (0.17 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 9 9.39 +/- 0.36 0.075% * 0.0227% (0.08 0.02 0.94) = 0.000% HG12 ILE 48 - QG2 ILE 9 8.32 +/- 0.42 0.153% * 0.0085% (0.03 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 79 17.29 +/- 2.17 0.003% * 0.2530% (0.85 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 79 12.88 +/- 1.14 0.013% * 0.0494% (0.17 0.02 0.02) = 0.000% T HB3 LEU 61 - QG2 ILE 9 12.58 +/- 0.50 0.013% * 0.0138% (0.05 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.55 +/- 0.37 0.013% * 0.0130% (0.04 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 9 19.13 +/- 2.39 0.001% * 0.0495% (0.17 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 9 15.80 +/- 1.04 0.003% * 0.0097% (0.03 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 79 43.35 +/- 7.66 0.000% * 0.2669% (0.89 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 9 43.15 +/- 8.54 0.000% * 0.0522% (0.17 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept HG12 ILE 79 - HG12 ILE 79 (0.11) kept Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.31, residual support = 19.7: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 99.700% * 99.8618% (0.59 2.31 19.69) = 100.000% kept HA ALA 24 - HA1 GLY 25 4.62 +/- 0.06 0.300% * 0.1382% (0.09 0.02 25.55) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 19.7: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 100.000% * 97.5349% (0.59 2.31 19.69) = 100.000% kept HB THR 106 - HA2 GLY 25 32.61 +/- 8.77 0.000% * 0.5132% (0.36 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 32.59 +/- 8.44 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% HB2 SER 45 - HA2 GLY 25 24.14 +/- 0.36 0.000% * 0.7588% (0.53 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 25.26 +/- 0.60 0.000% * 0.2352% (0.17 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 69.73 +/-13.09 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) kept Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.21, residual support = 24.6: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 100.000% * 99.4976% (0.85 3.21 24.58) = 100.000% kept HA VAL 43 - HA1 GLY 59 17.53 +/- 0.44 0.000% * 0.5024% (0.68 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 138 (4.40, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 3.21, residual support = 24.6: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 99.789% * 96.5914% (0.86 3.21 24.58) = 99.999% kept HA LYS+ 58 - HA2 GLY 59 4.91 +/- 0.07 0.207% * 0.2226% (0.32 0.02 90.40) = 0.000% HA GLN 56 - HA2 GLY 59 9.37 +/- 0.10 0.004% * 0.6173% (0.88 0.02 0.02) = 0.000% HA ASP- 70 - HA2 GLY 59 15.35 +/- 0.50 0.000% * 0.5451% (0.78 0.02 0.02) = 0.000% HA ASP- 30 - HA2 GLY 59 19.39 +/- 0.38 0.000% * 0.4987% (0.71 0.02 0.02) = 0.000% HB THR 42 - HA2 GLY 59 20.77 +/- 0.47 0.000% * 0.4221% (0.60 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 35.16 +/- 2.82 0.000% * 0.2449% (0.35 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 45.51 +/- 5.48 0.000% * 0.2226% (0.32 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 52.36 +/- 8.10 0.000% * 0.3176% (0.45 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 60.13 +/- 9.30 0.000% * 0.3176% (0.45 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.0, residual support = 20.9: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 100.000% * 97.6506% (0.59 2.00 20.88) = 100.000% kept HA LYS+ 34 - HA2 GLY 72 19.60 +/- 0.31 0.000% * 0.3665% (0.22 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 23.35 +/- 2.97 0.000% * 0.1710% (0.10 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 23.28 +/- 0.72 0.000% * 0.2174% (0.13 0.02 0.02) = 0.000% HA ARG+ 115 - HA2 GLY 72 62.71 +/-11.66 0.000% * 0.9237% (0.56 0.02 0.02) = 0.000% HA LYS+ 119 - HA2 GLY 72 73.55 +/-13.37 0.000% * 0.6708% (0.41 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.0, residual support = 20.9: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 2.00 20.88) = 100.000% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) kept QA GLY 87 - QA GLY 87 (0.03) kept Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.17, residual support = 18.5: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 99.999% * 96.9382% (0.97 2.17 18.45) = 100.000% kept HD3 PRO 23 - HA1 GLY 76 13.57 +/- 0.36 0.000% * 0.9018% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 19.32 +/- 0.43 0.000% * 0.5886% (0.64 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 20.51 +/- 0.39 0.000% * 0.3104% (0.34 0.02 0.02) = 0.000% T QA GLY 86 - HA1 GLY 76 25.10 +/- 0.65 0.000% * 0.8399% (0.92 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 18.77 +/- 0.38 0.000% * 0.1404% (0.15 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 25.86 +/- 0.92 0.000% * 0.2808% (0.31 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.985, support = 2.17, residual support = 18.5: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 99.097% * 91.7394% (0.98 2.17 18.45) = 99.997% kept HA THR 85 - QA GLY 86 4.35 +/- 0.03 0.421% * 0.4919% (0.57 0.02 47.13) = 0.002% HB THR 85 - QA GLY 86 5.14 +/- 0.14 0.158% * 0.2009% (0.23 0.02 47.13) = 0.000% HA THR 85 - QA GLY 87 4.84 +/- 0.19 0.230% * 0.0832% (0.10 0.02 7.18) = 0.000% HB THR 85 - QA GLY 87 6.87 +/- 0.08 0.027% * 0.0340% (0.04 0.02 7.18) = 0.000% HA GLU- 89 - QA GLY 87 6.18 +/- 0.17 0.052% * 0.0154% (0.02 0.02 1.95) = 0.000% HA GLU- 89 - QA GLY 86 8.74 +/- 0.20 0.007% * 0.0909% (0.11 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 86 11.88 +/- 1.04 0.001% * 0.4046% (0.47 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 87 9.62 +/- 0.74 0.004% * 0.0684% (0.08 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 16.16 +/- 0.51 0.000% * 0.8497% (0.99 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 12.44 +/- 0.33 0.001% * 0.1314% (0.15 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 17.46 +/- 1.42 0.000% * 0.5849% (0.68 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 12.72 +/- 0.78 0.001% * 0.0909% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 86 21.35 +/- 4.04 0.000% * 0.4046% (0.47 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 86 25.10 +/- 0.65 0.000% * 0.5837% (0.68 0.02 0.02) = 0.000% HA LYS+ 92 - HA2 GLY 76 26.69 +/- 0.99 0.000% * 0.5849% (0.68 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 87 21.90 +/- 3.62 0.000% * 0.0684% (0.08 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 28.58 +/- 0.27 0.000% * 0.7113% (0.83 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 16.03 +/- 0.59 0.000% * 0.0154% (0.02 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 23.52 +/- 0.32 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 27.49 +/- 0.82 0.000% * 0.2905% (0.34 0.02 0.02) = 0.000% HA LYS+ 99 - HA2 GLY 76 31.69 +/- 2.51 0.000% * 0.5849% (0.68 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 31.77 +/- 0.61 0.000% * 0.5876% (0.69 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 24.93 +/- 1.12 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 87 25.86 +/- 0.92 0.000% * 0.0988% (0.12 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 33.32 +/- 0.89 0.000% * 0.4046% (0.47 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 30.45 +/- 0.56 0.000% * 0.0909% (0.11 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 33.06 +/- 0.67 0.000% * 0.0994% (0.12 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 34.52 +/- 0.87 0.000% * 0.0684% (0.08 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 55.93 +/-11.86 0.000% * 0.1311% (0.15 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 31.42 +/- 0.76 0.000% * 0.0154% (0.02 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 67.80 +/-13.39 0.000% * 0.1896% (0.22 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 57.58 +/-11.86 0.000% * 0.0222% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.29, residual support = 28.3: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 100.000% * 99.5941% (0.94 3.29 28.34) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 28.06 +/- 0.65 0.000% * 0.4059% (0.63 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 28.3: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.997% * 98.6224% (1.00 3.29 28.34) = 100.000% kept HB2 SER 45 - HA2 GLY 40 10.28 +/- 0.59 0.003% * 0.3154% (0.53 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 18.89 +/- 0.45 0.000% * 0.4118% (0.69 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 33.35 +/- 8.94 0.000% * 0.5008% (0.83 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 24.59 +/- 0.52 0.000% * 0.1495% (0.25 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.38, residual support = 19.2: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 86.144% * 97.0229% (0.91 2.38 19.22) = 99.976% kept QB SER 95 - HA2 GLY 64 3.03 +/- 1.17 13.849% * 0.1428% (0.16 0.02 0.02) = 0.024% HA LEU 31 - HA2 GLY 64 8.57 +/- 0.42 0.007% * 0.3970% (0.44 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 21.29 +/- 2.57 0.000% * 0.7715% (0.86 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 17.38 +/- 0.57 0.000% * 0.1428% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 17.46 +/- 0.47 0.000% * 0.1104% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 64 24.98 +/- 0.70 0.000% * 0.7314% (0.81 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 44.92 +/- 7.49 0.000% * 0.6812% (0.76 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.38, residual support = 19.2: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 2.38 19.22) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 2.0, residual support = 15.3: O T HA2 GLY 53 - HA1 GLY 53 1.75 +/- 0.00 100.000% * 99.3850% (0.72 2.00 15.34) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 28.67 +/- 0.42 0.000% * 0.6150% (0.45 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 15.3: O T HA1 GLY 53 - HA2 GLY 53 1.75 +/- 0.00 100.000% * 97.5014% (0.67 2.00 15.34) = 100.000% kept HA VAL 97 - HA2 GLY 40 21.30 +/- 2.23 0.000% * 0.2466% (0.17 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 29.17 +/- 1.18 0.000% * 0.9162% (0.63 0.02 0.02) = 0.000% T HA1 GLY 53 - HA2 GLY 40 28.67 +/- 0.42 0.000% * 0.2624% (0.18 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 52.11 +/-12.12 0.000% * 0.2276% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 53 66.96 +/-11.48 0.000% * 0.8458% (0.58 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) kept HA2 GLY 76 - HA2 GLY 76 (0.02) kept Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) kept QA GLY 87 - QA GLY 87 (0.14) kept Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.27: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 100.000% * 93.7622% (0.82 2.00 9.27) = 100.000% kept HB THR 41 - HA2 GLY 108 39.23 +/- 9.91 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 38.64 +/- 8.69 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 108 40.87 +/- 9.54 0.000% * 0.8675% (0.76 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 108 33.00 +/- 4.09 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 34.78 +/- 7.11 0.000% * 0.4574% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 39.06 +/- 8.46 0.000% * 0.9376% (0.82 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 39.52 +/- 9.47 0.000% * 0.3863% (0.34 0.02 0.02) = 0.000% HA LEU 68 - HA2 GLY 108 40.70 +/- 7.46 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 49.87 +/-10.14 0.000% * 0.1450% (0.13 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.27: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 100.000% * 99.6916% (0.82 2.00 9.27) = 100.000% kept HA LEU 31 - HA1 GLY 108 37.01 +/- 7.48 0.000% * 0.3084% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 3.69, residual support = 47.0: O T HB2 SER 27 - HA SER 27 2.50 +/- 0.13 99.986% * 97.8289% (0.84 3.69 47.00) = 100.000% kept HB THR 62 - HA SER 27 11.87 +/- 0.57 0.009% * 0.4200% (0.67 0.02 0.02) = 0.000% HA LEU 35 - HA SER 27 13.60 +/- 0.20 0.004% * 0.3217% (0.51 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 17.93 +/- 0.51 0.001% * 0.2295% (0.36 0.02 0.02) = 0.000% HA LYS+ 109 - HA SER 27 39.15 +/- 7.09 0.000% * 0.6100% (0.97 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 44.47 +/- 8.55 0.000% * 0.5900% (0.94 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 3.8, residual support = 47.0: O T HB3 SER 27 - HA SER 27 2.90 +/- 0.29 99.540% * 98.4294% (0.97 3.80 47.00) = 99.998% kept HD3 PRO 23 - HA SER 27 7.37 +/- 0.17 0.419% * 0.3759% (0.71 0.02 0.02) = 0.002% HA LYS+ 33 - HA SER 27 11.08 +/- 0.13 0.036% * 0.2723% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HA SER 27 17.19 +/- 0.42 0.003% * 0.3956% (0.74 0.02 0.02) = 0.000% HA VAL 38 - HA SER 27 18.32 +/- 0.16 0.002% * 0.3140% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 21.46 +/- 0.67 0.001% * 0.2128% (0.40 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) kept Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 3.0, residual support = 56.7: O T HB2 SER 45 - HA SER 45 2.99 +/- 0.03 99.962% * 97.6809% (0.99 3.00 56.75) = 100.000% kept HA1 GLY 40 - HA SER 45 12.71 +/- 0.35 0.017% * 0.3426% (0.52 0.02 0.02) = 0.000% T HB2 SER 45 - HA TYR 100 18.66 +/- 4.59 0.008% * 0.1147% (0.17 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 21.49 +/- 5.00 0.007% * 0.0995% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HA SER 45 22.20 +/- 0.38 0.001% * 0.5649% (0.86 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 19.05 +/- 2.29 0.002% * 0.0995% (0.15 0.02 0.02) = 0.000% HB THR 106 - HA SER 45 32.75 +/- 7.50 0.000% * 0.5649% (0.86 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 19.15 +/- 1.38 0.002% * 0.0354% (0.05 0.02 0.02) = 0.000% HA THR 106 - HA SER 45 32.91 +/- 6.82 0.000% * 0.2010% (0.31 0.02 0.02) = 0.000% HA1 GLY 40 - HA TYR 100 24.21 +/- 4.25 0.001% * 0.0603% (0.09 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 71.13 +/-11.44 0.000% * 0.2010% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 60.71 +/- 5.14 0.000% * 0.0354% (0.05 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.25, residual support = 56.7: O T HB3 SER 45 - HA SER 45 2.63 +/- 0.18 99.808% * 95.4790% (0.99 3.25 56.75) = 99.999% kept T HB THR 41 - HA SER 45 8.79 +/- 0.31 0.077% * 0.4267% (0.72 0.02 6.05) = 0.000% HA LYS+ 33 - HA SER 45 9.64 +/- 0.41 0.044% * 0.3801% (0.64 0.02 0.02) = 0.000% QB SER 95 - HA SER 45 10.01 +/- 0.74 0.038% * 0.4267% (0.72 0.02 0.02) = 0.000% HA VAL 39 - HA SER 45 12.02 +/- 0.38 0.012% * 0.4705% (0.79 0.02 0.02) = 0.000% T HA VAL 38 - HA SER 45 14.95 +/- 0.27 0.003% * 0.3327% (0.56 0.02 0.02) = 0.000% HA LEU 68 - HA SER 45 18.21 +/- 0.32 0.001% * 0.5876% (0.99 0.02 0.02) = 0.000% QB SER 95 - HA TYR 100 13.82 +/- 1.45 0.007% * 0.0751% (0.13 0.02 0.02) = 0.000% T HB3 SER 45 - HA TYR 100 19.54 +/- 4.91 0.002% * 0.1035% (0.17 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 16.54 +/- 3.17 0.004% * 0.0669% (0.11 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 21.70 +/- 4.56 0.002% * 0.1014% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 21.49 +/- 0.41 0.000% * 0.5760% (0.97 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 22.48 +/- 3.52 0.001% * 0.1035% (0.17 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 22.96 +/- 4.38 0.000% * 0.0751% (0.13 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 25.19 +/- 3.73 0.000% * 0.0829% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 45 38.07 +/- 7.61 0.000% * 0.5559% (0.94 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 24.94 +/- 1.90 0.000% * 0.0979% (0.16 0.02 0.02) = 0.000% T HA VAL 38 - HA TYR 100 25.04 +/- 3.56 0.000% * 0.0586% (0.10 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 3.1, residual support = 48.2: O T HB2 SER 67 - HA SER 67 2.30 +/- 0.07 97.478% * 97.2822% (0.77 3.10 48.22) = 99.988% kept HA LYS+ 66 - HA SER 67 4.33 +/- 0.03 2.218% * 0.4290% (0.52 0.02 71.61) = 0.010% HA ALA 65 - HA SER 67 7.01 +/- 0.09 0.122% * 0.6573% (0.80 0.02 0.02) = 0.001% HA LYS+ 69 - HA SER 67 6.85 +/- 0.07 0.141% * 0.3755% (0.46 0.02 31.46) = 0.001% HA ASN 29 - HA SER 67 9.78 +/- 0.43 0.017% * 0.4816% (0.59 0.02 0.02) = 0.000% HA VAL 4 - HA SER 67 9.55 +/- 0.30 0.019% * 0.3755% (0.46 0.02 0.02) = 0.000% HA ASP- 75 - HA SER 67 12.47 +/- 0.52 0.004% * 0.1312% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HA SER 67 17.36 +/- 0.27 0.001% * 0.1654% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 42.17 +/- 9.07 0.000% * 0.1023% (0.13 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 3.39, residual support = 47.3: O T HB3 SER 67 - HA SER 67 2.73 +/- 0.11 93.616% * 37.1806% (0.81 3.17 48.22) = 89.977% kept HA LEU 68 - HA SER 67 4.30 +/- 0.00 6.305% * 61.4945% (0.79 5.35 39.17) = 10.023% kept QB SER 95 - HA SER 67 9.12 +/- 0.29 0.072% * 0.1959% (0.68 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 67 13.88 +/- 0.36 0.006% * 0.1234% (0.43 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 21.18 +/- 0.43 0.000% * 0.2299% (0.79 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 21.33 +/- 0.45 0.000% * 0.2104% (0.73 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 22.72 +/- 0.39 0.000% * 0.1959% (0.68 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 20.53 +/- 0.43 0.001% * 0.1052% (0.36 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 67 37.88 +/- 7.64 0.000% * 0.2325% (0.80 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 25.91 +/- 0.73 0.000% * 0.0317% (0.11 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) kept Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) kept HA TYR 107 - HA TYR 107 (0.26) kept Peak 178 (4.41, 4.41, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.44) kept HA SER 103 - HA SER 103 (0.24) kept HA TYR 107 - HA TYR 107 (0.08) kept Peak 179 (3.84, 4.41, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.505, support = 1.75, residual support = 5.33: O QB SER 103 - HA SER 103 2.38 +/- 0.15 52.312% * 57.9715% (0.52 2.00 4.63) = 64.290% kept O QB SER 113 - HA SER 113 2.42 +/- 0.13 47.683% * 35.3267% (0.48 1.30 6.60) = 35.710% kept QB SER 103 - HA TYR 107 11.91 +/- 0.88 0.004% * 0.2269% (0.20 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.57 +/- 0.90 0.000% * 0.1468% (0.13 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 23.28 +/- 3.17 0.000% * 0.5484% (0.49 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 20.16 +/- 2.00 0.000% * 0.1789% (0.16 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 28.04 +/- 1.81 0.000% * 0.8371% (0.75 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 24.91 +/- 4.33 0.000% * 0.1789% (0.16 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 27.70 +/- 6.00 0.000% * 0.1789% (0.16 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.58 +/- 1.72 0.000% * 0.3750% (0.33 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 29.86 +/- 5.09 0.000% * 0.1446% (0.13 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 36.50 +/- 9.32 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 34.03 +/- 4.97 0.000% * 0.2146% (0.19 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 40.11 +/- 4.81 0.000% * 0.5746% (0.51 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 34.19 +/- 7.03 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 50.96 +/-11.84 0.000% * 0.2584% (0.23 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 59.71 +/-13.76 0.000% * 0.8297% (0.74 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 30.23 +/- 3.54 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 52.15 +/-12.02 0.000% * 0.2087% (0.19 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 49.82 +/- 7.91 0.000% * 0.7919% (0.71 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 38.22 +/- 8.80 0.000% * 0.0566% (0.05 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 44.54 +/- 6.41 0.000% * 0.2584% (0.23 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 47.53 +/- 9.08 0.000% * 0.2249% (0.20 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 49.26 +/- 9.45 0.000% * 0.2584% (0.23 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 180 (3.83, 4.41, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.459, support = 1.59, residual support = 5.78: O QB SER 113 - HA SER 113 2.42 +/- 0.13 47.684% * 57.6846% (0.60 1.30 6.60) = 58.658% kept O QB SER 103 - HA SER 103 2.38 +/- 0.15 52.312% * 37.0596% (0.25 2.00 4.63) = 41.342% kept QB SER 103 - HA TYR 107 11.91 +/- 0.88 0.004% * 0.1419% (0.10 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.57 +/- 0.90 0.000% * 0.2193% (0.15 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 24.91 +/- 4.33 0.000% * 0.4785% (0.33 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 23.28 +/- 3.17 0.000% * 0.4785% (0.33 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 28.04 +/- 1.81 0.000% * 0.5720% (0.39 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.58 +/- 1.72 0.000% * 0.5729% (0.39 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 34.19 +/- 7.03 0.000% * 0.1832% (0.13 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 34.03 +/- 4.97 0.000% * 0.1832% (0.13 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 49.26 +/- 9.45 0.000% * 0.7386% (0.51 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 40.11 +/- 4.81 0.000% * 0.3243% (0.22 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 49.82 +/- 7.91 0.000% * 0.7386% (0.51 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 59.71 +/-13.76 0.000% * 0.5006% (0.34 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 47.53 +/- 9.08 0.000% * 0.1242% (0.08 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 181 (4.08, 4.08, 23.10 ppm): 1 diagonal assignment: * HB2 SER 45 - HB2 SER 45 (0.96) kept Peak 182 (3.88, 3.88, 23.10 ppm): 2 diagonal assignments: * HB3 SER 45 - HB3 SER 45 (0.93) kept HA VAL 38 - HA VAL 38 (0.14) kept Peak 183 (4.08, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 3.25, residual support = 56.7: O T HB2 SER 45 - HB3 SER 45 1.75 +/- 0.00 99.917% * 97.5333% (0.89 3.25 56.75) = 100.000% kept HA1 GLY 40 - HA VAL 38 5.76 +/- 0.16 0.081% * 0.0407% (0.06 0.02 10.64) = 0.000% HA1 GLY 40 - HB3 SER 45 11.36 +/- 0.57 0.001% * 0.2007% (0.30 0.02 0.02) = 0.000% T HB2 SER 45 - HA VAL 38 13.67 +/- 0.30 0.000% * 0.1216% (0.18 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 45 33.31 +/- 8.48 0.000% * 0.4206% (0.62 0.02 0.02) = 0.000% HA1 GLY 25 - HB3 SER 45 24.29 +/- 0.34 0.000% * 0.6445% (0.96 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 45 33.48 +/- 7.87 0.000% * 0.3421% (0.51 0.02 0.02) = 0.000% HA1 GLY 25 - HA VAL 38 21.79 +/- 0.33 0.000% * 0.1306% (0.19 0.02 0.02) = 0.000% HB THR 106 - HA VAL 38 35.15 +/- 8.39 0.000% * 0.0852% (0.13 0.02 0.02) = 0.000% HA THR 106 - HA VAL 38 35.27 +/- 7.73 0.000% * 0.0693% (0.10 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 45 71.30 +/-12.19 0.000% * 0.3421% (0.51 0.02 0.02) = 0.000% HA LYS+ 120 - HA VAL 38 70.37 +/-13.88 0.000% * 0.0693% (0.10 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 184 (3.88, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.25, residual support = 56.7: O T HB3 SER 45 - HB2 SER 45 1.75 +/- 0.00 99.957% * 96.1859% (0.93 3.25 56.75) = 100.000% kept HB THR 41 - HB2 SER 45 6.67 +/- 0.36 0.035% * 0.3292% (0.52 0.02 6.05) = 0.000% HA LYS+ 33 - HB2 SER 45 9.57 +/- 0.50 0.004% * 0.5227% (0.82 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 45 10.72 +/- 0.36 0.002% * 0.3796% (0.59 0.02 0.02) = 0.000% QB SER 95 - HB2 SER 45 12.21 +/- 0.77 0.001% * 0.3292% (0.52 0.02 0.02) = 0.000% T HA VAL 38 - HB2 SER 45 13.67 +/- 0.30 0.000% * 0.4782% (0.75 0.02 0.02) = 0.000% HA LEU 68 - HB2 SER 45 20.08 +/- 0.33 0.000% * 0.5920% (0.93 0.02 0.02) = 0.000% HB3 SER 27 - HB2 SER 45 16.78 +/- 0.88 0.000% * 0.1393% (0.22 0.02 0.02) = 0.000% T HB3 SER 67 - HB2 SER 45 23.32 +/- 0.41 0.000% * 0.5428% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 45 37.44 +/- 8.50 0.000% * 0.5011% (0.78 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 185 (4.29, 4.29, 23.75 ppm): 1 diagonal assignment: * HB2 SER 27 - HB2 SER 27 (0.85) kept Peak 186 (3.91, 3.91, 23.75 ppm): 1 diagonal assignment: * HB3 SER 27 - HB3 SER 27 (1.00) kept Peak 187 (4.36, 4.36, 24.39 ppm): 1 diagonal assignment: * HB2 SER 67 - HB2 SER 67 (1.00) kept Peak 188 (3.88, 3.88, 24.39 ppm): 1 diagonal assignment: * HB3 SER 67 - HB3 SER 67 (1.00) kept Peak 189 (3.86, 3.86, 63.87 ppm): 2 diagonal assignments: * QB SER 95 - QB SER 95 (0.26) kept QB SER 113 - QB SER 113 (0.04) kept Peak 190 (3.83, 3.83, 63.87 ppm): 1 diagonal assignment: * QB SER 113 - QB SER 113 (1.00) kept Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 6.31, residual support = 76.4: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 99.996% * 98.9519% (0.49 6.31 76.36) = 100.000% kept HB3 SER 27 - HD2 PRO 23 9.93 +/- 0.29 0.003% * 0.2158% (0.33 0.02 0.02) = 0.000% HA2 GLY 76 - HD2 PRO 23 14.37 +/- 0.32 0.000% * 0.3113% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 15.41 +/- 0.22 0.000% * 0.0970% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 15.20 +/- 0.42 0.000% * 0.0550% (0.09 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 23.66 +/- 0.56 0.000% * 0.2817% (0.44 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 25.27 +/- 0.56 0.000% * 0.0873% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.31, residual support = 76.4: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 100.000% * 99.5784% (0.49 6.31 76.36) = 100.000% kept HB THR 106 - HD3 PRO 23 32.74 +/- 8.30 0.000% * 0.1076% (0.17 0.02 0.02) = 0.000% HA1 GLY 40 - HD3 PRO 23 19.55 +/- 0.59 0.000% * 0.2167% (0.33 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 52.20 +/-11.01 0.000% * 0.0974% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.358, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD2 PRO 23 18.88 +/- 0.60 82.785% * 79.4311% (0.37 0.02 0.02) = 94.890% kept HG2 GLN 56 - HD2 PRO 23 24.66 +/- 0.98 17.215% * 20.5689% (0.10 0.02 0.02) = 5.110% kept Distance limit 4.36 A violated in 20 structures by 13.93 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 5.65, residual support = 76.4: O T HG2 PRO 23 - HD2 PRO 23 2.30 +/- 0.00 93.325% * 98.4623% (0.47 5.65 76.36) = 99.992% kept T HB2 MET 26 - HD2 PRO 23 3.67 +/- 0.35 6.397% * 0.1114% (0.15 0.02 33.45) = 0.008% HG LEU 68 - HD2 PRO 23 6.84 +/- 0.69 0.164% * 0.1114% (0.15 0.02 0.02) = 0.000% HB2 LEU 68 - HD2 PRO 23 7.50 +/- 0.55 0.085% * 0.0804% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HD2 PRO 23 9.79 +/- 1.22 0.023% * 0.1355% (0.18 0.02 2.66) = 0.000% HG3 GLU- 36 - HD2 PRO 23 16.33 +/- 0.79 0.001% * 0.3238% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 13.65 +/- 0.76 0.002% * 0.0804% (0.11 0.02 0.02) = 0.000% HG2 GLN 49 - HD2 PRO 23 18.67 +/- 0.24 0.000% * 0.2891% (0.39 0.02 0.02) = 0.000% HG2 MET 46 - HD2 PRO 23 17.20 +/- 0.60 0.001% * 0.0900% (0.12 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 20.68 +/- 0.62 0.000% * 0.1484% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 20.84 +/- 4.61 0.000% * 0.0557% (0.08 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 21.69 +/- 0.59 0.000% * 0.1114% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 6.07, residual support = 76.4: O T HG3 PRO 23 - HD2 PRO 23 2.91 +/- 0.00 99.892% * 97.0639% (0.17 6.07 76.36) = 100.000% kept HB2 LEU 71 - HD2 PRO 23 11.27 +/- 0.14 0.030% * 0.9046% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 23 10.15 +/- 0.26 0.056% * 0.1642% (0.09 0.02 0.02) = 0.000% HB3 GLU- 19 - HD2 PRO 23 13.26 +/- 0.33 0.011% * 0.6806% (0.35 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 23 14.67 +/- 0.84 0.007% * 0.3197% (0.17 0.02 0.02) = 0.000% HB2 MET 46 - HD2 PRO 23 16.30 +/- 0.62 0.003% * 0.6064% (0.31 0.02 0.02) = 0.000% HB3 GLN 56 - HD2 PRO 23 23.12 +/- 0.31 0.000% * 0.2606% (0.14 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 5.94, residual support = 82.8: O T HG2 PRO 17 - HD3 PRO 17 2.88 +/- 0.13 99.850% * 97.9916% (0.71 5.94 82.85) = 100.000% kept HB ILE 9 - HD3 PRO 17 9.11 +/- 0.55 0.109% * 0.2462% (0.53 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 17 10.95 +/- 0.21 0.033% * 0.3414% (0.74 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 17.02 +/- 0.75 0.003% * 0.1565% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 17.56 +/- 0.64 0.002% * 0.1853% (0.40 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 22.25 +/- 0.70 0.000% * 0.3673% (0.79 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 19.18 +/- 0.44 0.001% * 0.0847% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD3 PRO 17 21.66 +/- 0.51 0.001% * 0.1565% (0.34 0.02 0.02) = 0.000% HG3 GLU- 60 - HD3 PRO 17 20.55 +/- 1.01 0.001% * 0.0949% (0.20 0.02 0.02) = 0.000% T HG3 PRO 23 - HD3 PRO 17 23.65 +/- 0.56 0.000% * 0.0847% (0.18 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 17 35.38 +/- 3.50 0.000% * 0.2909% (0.63 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 201 (1.82, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.776, support = 0.02, residual support = 0.02: HG LEU 35 - HD3 PRO 17 14.39 +/- 0.95 39.738% * 23.7648% (0.81 0.02 0.02) = 42.333% kept T HB2 LEU 35 - HD3 PRO 17 14.62 +/- 1.00 36.647% * 23.7648% (0.81 0.02 0.02) = 39.039% kept HB3 MET 46 - HD3 PRO 17 18.37 +/- 0.60 8.936% * 24.0304% (0.81 0.02 0.02) = 9.626% kept HB2 LEU 50 - HD3 PRO 17 18.12 +/- 1.17 10.044% * 12.7558% (0.43 0.02 0.02) = 5.743% kept T HG2 LYS+ 32 - HD3 PRO 17 20.52 +/- 0.76 4.636% * 15.6842% (0.53 0.02 0.02) = 3.259% kept Distance limit 3.60 A violated in 20 structures by 8.65 A, eliminated. Peak unassigned. Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 8.0, residual support = 82.8: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 100.000% * 99.5213% (0.98 8.00 82.85) = 100.000% kept T HA LYS+ 32 - HD2 PRO 17 17.31 +/- 0.43 0.000% * 0.1906% (0.75 0.02 0.02) = 0.000% HA ALA 24 - HD2 PRO 17 22.78 +/- 0.79 0.000% * 0.2444% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 26.70 +/- 0.64 0.000% * 0.0437% (0.17 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.0, residual support = 82.8: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 99.999% * 98.9629% (0.81 8.00 82.85) = 100.000% kept HA VAL 39 - HD3 PRO 17 12.51 +/- 0.58 0.001% * 0.0937% (0.31 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 17.04 +/- 0.83 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 19.03 +/- 0.60 0.000% * 0.0494% (0.16 0.02 0.02) = 0.000% HA1 GLY 64 - HD3 PRO 17 24.58 +/- 0.83 0.000% * 0.2085% (0.69 0.02 0.02) = 0.000% QB SER 95 - HD3 PRO 17 24.09 +/- 1.23 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% QB SER 103 - HD3 PRO 17 36.32 +/- 4.09 0.000% * 0.2409% (0.79 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 26.83 +/- 1.10 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 53.94 +/-12.62 0.000% * 0.1215% (0.40 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 50.20 +/- 9.95 0.000% * 0.0556% (0.18 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.853, support = 6.06, residual support = 82.8: O T HG2 PRO 17 - HD2 PRO 17 2.33 +/- 0.13 99.941% * 98.0319% (0.85 6.06 82.85) = 100.000% kept HB ILE 9 - HD2 PRO 17 8.72 +/- 0.50 0.040% * 0.2413% (0.64 0.02 0.02) = 0.000% HB2 GLU- 19 - HD2 PRO 17 9.97 +/- 0.34 0.017% * 0.3345% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 17.05 +/- 0.53 0.001% * 0.1816% (0.48 0.02 0.02) = 0.000% HG3 MET 46 - HD2 PRO 17 17.36 +/- 0.61 0.001% * 0.1533% (0.40 0.02 0.02) = 0.000% HB3 MET 26 - HD2 PRO 17 21.97 +/- 0.62 0.000% * 0.3600% (0.95 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 19.11 +/- 0.40 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 21.39 +/- 0.39 0.000% * 0.1533% (0.40 0.02 0.02) = 0.000% HG3 GLU- 60 - HD2 PRO 17 21.32 +/- 0.83 0.000% * 0.0930% (0.25 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 23.20 +/- 0.52 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% QG MET 102 - HD2 PRO 17 35.26 +/- 3.61 0.000% * 0.2850% (0.75 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.82, 3.85, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 0.02, residual support = 0.02: HG LEU 35 - HD2 PRO 17 14.38 +/- 0.81 41.254% * 23.7648% (0.96 0.02 0.02) = 43.590% kept HB2 LEU 35 - HD2 PRO 17 14.67 +/- 0.94 37.319% * 23.7648% (0.96 0.02 0.02) = 39.432% kept HB3 MET 46 - HD2 PRO 17 18.69 +/- 0.48 8.406% * 24.0304% (0.98 0.02 0.02) = 8.981% kept HB2 LEU 50 - HD2 PRO 17 18.79 +/- 0.98 8.309% * 12.7558% (0.52 0.02 0.02) = 4.712% kept T HG2 LYS+ 32 - HD2 PRO 17 20.60 +/- 0.61 4.712% * 15.6842% (0.64 0.02 0.02) = 3.286% kept Distance limit 3.61 A violated in 20 structures by 8.72 A, eliminated. Peak unassigned. Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 82.8: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 99.990% * 97.9069% (0.99 4.31 82.85) = 100.000% kept HB ILE 9 - HG3 PRO 17 8.91 +/- 0.63 0.007% * 0.1883% (0.41 0.02 0.02) = 0.000% HB2 GLU- 19 - HG3 PRO 17 9.89 +/- 0.14 0.003% * 0.3146% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 17.45 +/- 0.66 0.000% * 0.1273% (0.28 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 21.35 +/- 0.98 0.000% * 0.3668% (0.80 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 17.68 +/- 0.93 0.000% * 0.1020% (0.22 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 19.73 +/- 0.46 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 21.67 +/- 0.64 0.000% * 0.2963% (0.65 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 18.30 +/- 1.06 0.000% * 0.0802% (0.18 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 22.72 +/- 0.85 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 35.55 +/- 3.68 0.000% * 0.2410% (0.53 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.6, residual support = 82.8: O HD3 PRO 17 - HG3 PRO 17 2.33 +/- 0.12 99.999% * 99.2709% (0.87 5.60 82.85) = 100.000% kept T HA LYS+ 32 - HG3 PRO 17 17.16 +/- 0.84 0.001% * 0.1682% (0.41 0.02 0.02) = 0.000% HA ALA 24 - HG3 PRO 17 21.63 +/- 1.15 0.000% * 0.3776% (0.92 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 25.88 +/- 1.01 0.000% * 0.1834% (0.45 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.72, residual support = 82.8: O HD2 PRO 17 - HG3 PRO 17 2.84 +/- 0.12 99.988% * 98.5550% (0.99 5.72 82.85) = 100.000% kept T HA VAL 39 - HG3 PRO 17 13.64 +/- 0.59 0.009% * 0.1305% (0.38 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 18.27 +/- 0.86 0.002% * 0.1559% (0.45 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 18.56 +/- 0.84 0.001% * 0.0688% (0.20 0.02 0.02) = 0.000% HA1 GLY 64 - HG3 PRO 17 24.05 +/- 1.24 0.000% * 0.2905% (0.84 0.02 0.02) = 0.000% QB SER 95 - HG3 PRO 17 23.78 +/- 1.61 0.000% * 0.1559% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 25.64 +/- 1.51 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% QB SER 103 - HG3 PRO 17 36.53 +/- 4.13 0.000% * 0.3357% (0.96 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 54.32 +/-12.41 0.000% * 0.1693% (0.49 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 50.54 +/- 9.89 0.000% * 0.0774% (0.22 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 82.8: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 99.999% * 97.5289% (0.99 4.31 82.85) = 100.000% kept HB VAL 82 - HG2 PRO 17 15.35 +/- 2.10 0.000% * 0.4552% (1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 PRO 17 16.80 +/- 0.66 0.000% * 0.4552% (1.00 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 14.11 +/- 0.93 0.000% * 0.0799% (0.18 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 17.58 +/- 1.32 0.000% * 0.2952% (0.65 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 14.70 +/- 1.01 0.000% * 0.0799% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 19.03 +/- 1.39 0.000% * 0.3487% (0.76 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 19.31 +/- 1.11 0.000% * 0.2221% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 PRO 17 20.29 +/- 0.79 0.000% * 0.2400% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 25.12 +/- 1.21 0.000% * 0.2046% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - HG2 PRO 17 29.06 +/- 2.13 0.000% * 0.0903% (0.20 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 6.06, residual support = 82.8: O T HD2 PRO 17 - HG2 PRO 17 2.33 +/- 0.13 99.996% * 98.3648% (0.92 6.06 82.85) = 100.000% kept HA VAL 39 - HG2 PRO 17 13.56 +/- 0.55 0.003% * 0.1850% (0.53 0.02 0.02) = 0.000% HB THR 41 - HG2 PRO 17 18.38 +/- 0.79 0.000% * 0.2133% (0.61 0.02 0.02) = 0.000% HA1 GLY 64 - HG2 PRO 17 24.14 +/- 1.05 0.000% * 0.2416% (0.69 0.02 0.02) = 0.000% QB SER 95 - HG2 PRO 17 23.99 +/- 1.43 0.000% * 0.2133% (0.61 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 21.40 +/- 1.12 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 23.24 +/- 0.69 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 25.43 +/- 1.37 0.000% * 0.0978% (0.28 0.02 0.02) = 0.000% QB SER 103 - HG2 PRO 17 36.18 +/- 4.14 0.000% * 0.3051% (0.87 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 53.66 +/-12.50 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 49.89 +/- 9.95 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.342, support = 4.58, residual support = 73.8: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 68.623% * 86.5120% (0.36 4.63 76.36) = 93.925% kept T HB2 MET 26 - HG3 PRO 23 2.14 +/- 0.51 31.300% * 12.2668% (0.06 3.74 33.45) = 6.074% kept T HG LEU 68 - HG3 PRO 23 6.00 +/- 1.03 0.071% * 0.0656% (0.06 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 PRO 23 9.14 +/- 1.39 0.006% * 0.0833% (0.08 0.02 2.66) = 0.000% T HG3 GLU- 36 - HG3 PRO 23 17.17 +/- 0.79 0.000% * 0.2718% (0.26 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 PRO 23 19.19 +/- 0.26 0.000% * 0.3541% (0.34 0.02 0.02) = 0.000% T HG2 MET 46 - HG3 PRO 23 18.08 +/- 0.63 0.000% * 0.1539% (0.15 0.02 0.02) = 0.000% QG GLU- 94 - HG3 PRO 23 19.54 +/- 0.55 0.000% * 0.2270% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 22.47 +/- 0.58 0.000% * 0.0656% (0.06 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 4.63, residual support = 76.4: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 99.472% * 98.4423% (0.96 4.63 76.36) = 100.000% kept T HB3 MET 26 - HG2 PRO 23 4.47 +/- 0.57 0.525% * 0.0657% (0.15 0.02 33.45) = 0.000% HB2 LYS+ 33 - HG2 PRO 23 10.89 +/- 0.28 0.002% * 0.4029% (0.91 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 11.84 +/- 0.16 0.001% * 0.0843% (0.19 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 PRO 23 15.94 +/- 0.86 0.000% * 0.4250% (0.96 0.02 0.02) = 0.000% T HB2 MET 46 - HG2 PRO 23 17.77 +/- 0.61 0.000% * 0.3558% (0.80 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 21.81 +/- 0.67 0.000% * 0.2241% (0.51 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG2 PRO 23 20.26 +/- 0.60 82.658% * 69.9400% (0.62 0.02 0.02) = 91.729% kept HG2 GLN 56 - HG2 PRO 23 26.41 +/- 1.05 17.342% * 30.0600% (0.27 0.02 0.02) = 8.271% kept Distance limit 3.37 A violated in 20 structures by 16.25 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.294, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG3 PRO 23 18.97 +/- 0.60 85.495% * 84.4078% (0.30 0.02 0.02) = 96.961% kept HG2 GLN 56 - HG3 PRO 23 25.64 +/- 1.10 14.505% * 15.5922% (0.06 0.02 0.02) = 3.039% kept Distance limit 3.34 A violated in 20 structures by 15.14 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 5.62, residual support = 76.4: O T HD3 PRO 23 - HG3 PRO 23 2.30 +/- 0.00 99.944% * 98.7914% (0.35 5.62 76.36) = 100.000% kept HB3 SER 27 - HG3 PRO 23 8.07 +/- 0.18 0.054% * 0.2176% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 PRO 23 15.78 +/- 0.30 0.001% * 0.3462% (0.35 0.02 0.02) = 0.000% T HA GLU- 36 - HG3 PRO 23 16.47 +/- 0.24 0.001% * 0.1346% (0.14 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 17.24 +/- 0.42 0.001% * 0.0485% (0.05 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 24.42 +/- 0.56 0.000% * 0.3393% (0.34 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 25.78 +/- 0.59 0.000% * 0.1224% (0.12 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 6.07, residual support = 76.4: O T HD2 PRO 23 - HG3 PRO 23 2.91 +/- 0.00 99.996% * 99.5738% (0.36 6.07 76.36) = 100.000% kept HB THR 106 - HG3 PRO 23 31.89 +/- 8.60 0.003% * 0.1015% (0.11 0.02 0.02) = 0.000% HA1 GLY 40 - HG3 PRO 23 21.32 +/- 0.65 0.001% * 0.2127% (0.23 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 51.40 +/-11.23 0.000% * 0.1121% (0.12 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.962, support = 5.21, residual support = 76.4: O T HD3 PRO 23 - HG2 PRO 23 2.87 +/- 0.00 99.912% * 98.6846% (0.96 5.21 76.36) = 100.000% kept HB3 SER 27 - HG2 PRO 23 9.64 +/- 0.22 0.070% * 0.2752% (0.70 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 PRO 23 15.94 +/- 0.33 0.003% * 0.3781% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 23 13.39 +/- 0.23 0.010% * 0.0585% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG2 PRO 23 16.94 +/- 0.23 0.002% * 0.1054% (0.27 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 17.10 +/- 0.44 0.002% * 0.0750% (0.19 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 25.07 +/- 0.56 0.000% * 0.3287% (0.83 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 26.62 +/- 0.56 0.000% * 0.0945% (0.24 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.65, residual support = 76.4: O T HD2 PRO 23 - HG2 PRO 23 2.30 +/- 0.00 99.998% * 99.5422% (0.96 5.65 76.36) = 100.000% kept HB THR 106 - HG2 PRO 23 32.06 +/- 9.07 0.002% * 0.1090% (0.30 0.02 0.02) = 0.000% HA1 GLY 40 - HG2 PRO 23 21.43 +/- 0.66 0.000% * 0.2284% (0.62 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 51.26 +/-11.56 0.000% * 0.1204% (0.33 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 6.06, residual support = 130.8: O T HB2 PHE 16 - HA PHE 16 2.56 +/- 0.01 100.000% * 99.8737% (0.78 6.06 130.77) = 100.000% kept HA VAL 73 - HA PHE 16 20.18 +/- 0.74 0.000% * 0.1263% (0.30 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 230 (2.91, 5.01, 55.13 ppm): 9 chemical-shift based assignments, quality = 0.735, support = 6.06, residual support = 130.8: O T HB3 PHE 16 - HA PHE 16 2.47 +/- 0.01 99.999% * 97.9794% (0.74 6.06 130.77) = 100.000% kept HB2 ASP- 54 - HA PHE 16 19.28 +/- 1.43 0.000% * 0.2546% (0.58 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 23.57 +/- 0.68 0.000% * 0.3436% (0.78 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 23.96 +/- 1.35 0.000% * 0.3383% (0.77 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 23.10 +/- 0.66 0.000% * 0.2408% (0.55 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 16 26.39 +/- 0.66 0.000% * 0.3436% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 22.51 +/- 1.36 0.000% * 0.0780% (0.18 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 28.90 +/- 0.70 0.000% * 0.3436% (0.78 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 23.03 +/- 1.07 0.000% * 0.0780% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.954, support = 5.0, residual support = 160.0: O T HB2 PHE 51 - HA PHE 51 3.06 +/- 0.01 97.471% * 97.8615% (0.95 5.00 160.00) = 99.991% kept HE3 LYS+ 58 - HA PHE 51 6.30 +/- 0.64 2.099% * 0.3614% (0.88 0.02 80.37) = 0.008% HB2 ASP- 55 - HA PHE 51 7.63 +/- 0.08 0.404% * 0.3270% (0.80 0.02 5.56) = 0.001% HG2 MET 26 - HA PHE 51 16.55 +/- 0.61 0.004% * 0.3614% (0.88 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 15.39 +/- 1.28 0.007% * 0.0686% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 51 15.33 +/- 0.30 0.006% * 0.0604% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 51 20.79 +/- 0.66 0.001% * 0.3614% (0.88 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 17.04 +/- 0.24 0.003% * 0.0604% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 18.60 +/- 0.95 0.002% * 0.0871% (0.21 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 18.56 +/- 0.33 0.002% * 0.0604% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 51 47.76 +/- 6.53 0.000% * 0.3906% (0.95 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 5.0, residual support = 160.0: O T HB3 PHE 51 - HA PHE 51 2.68 +/- 0.04 99.985% * 99.4670% (0.95 5.00 160.00) = 100.000% kept HB2 TYR 5 - HA PHE 51 11.78 +/- 0.29 0.014% * 0.0787% (0.19 0.02 0.02) = 0.000% HB2 ASP- 93 - HA PHE 51 19.14 +/- 1.66 0.001% * 0.3186% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 22.79 +/- 0.30 0.000% * 0.1357% (0.33 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.52, 4.52, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.56) kept HA TYR 100 - HA TYR 100 (0.04) kept Peak 236 (3.07, 4.52, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.699, support = 4.01, residual support = 67.9: O T HB2 PHE 91 - HA PHE 91 2.75 +/- 0.32 95.804% * 98.0466% (0.70 4.02 67.93) = 99.978% kept HD2 ARG+ 47 - HA PHE 91 5.46 +/- 0.98 4.181% * 0.4873% (0.70 0.02 3.79) = 0.022% HB2 ASN 12 - HA PHE 91 13.29 +/- 0.58 0.010% * 0.4620% (0.66 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA PHE 91 22.08 +/- 1.30 0.000% * 0.4079% (0.58 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 19.19 +/- 3.47 0.003% * 0.0658% (0.09 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 100 22.97 +/- 3.11 0.001% * 0.0788% (0.11 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 24.62 +/- 3.29 0.000% * 0.0786% (0.11 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 21.66 +/- 1.74 0.001% * 0.0415% (0.06 0.02 0.02) = 0.000% HB2 TYR 107 - HA PHE 91 40.90 +/- 6.56 0.000% * 0.2569% (0.37 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 30.49 +/- 3.56 0.000% * 0.0746% (0.11 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 237 (2.97, 4.52, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.699, support = 3.82, residual support = 67.9: O T HB3 PHE 91 - HA PHE 91 2.61 +/- 0.06 93.005% * 98.2049% (0.70 3.82 67.93) = 99.987% kept HD3 ARG+ 47 - HA PHE 91 4.99 +/- 1.16 6.975% * 0.1755% (0.24 0.02 3.79) = 0.013% HE2 LYS+ 32 - HA PHE 91 12.01 +/- 1.27 0.013% * 0.4298% (0.58 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 16.82 +/- 2.87 0.002% * 0.0694% (0.09 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 17.01 +/- 1.74 0.002% * 0.0901% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.29 +/- 1.78 0.000% * 0.2707% (0.37 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 19.71 +/- 1.50 0.001% * 0.1755% (0.24 0.02 0.02) = 0.000% HB2 ASP- 55 - HA PHE 91 22.74 +/- 1.71 0.000% * 0.2307% (0.31 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 19.19 +/- 3.83 0.002% * 0.0283% (0.04 0.02 0.02) = 0.000% T HB3 PHE 91 - HA TYR 100 23.57 +/- 3.27 0.000% * 0.0830% (0.11 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 24.37 +/- 3.16 0.000% * 0.0283% (0.04 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 23.06 +/- 1.74 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 32.38 +/- 2.81 0.000% * 0.0437% (0.06 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 42.18 +/- 6.71 0.000% * 0.1018% (0.14 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 31.07 +/- 2.57 0.000% * 0.0145% (0.02 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 38.13 +/- 2.72 0.000% * 0.0372% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.0, residual support = 130.8: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 100.000% * 99.8471% (0.89 5.00 130.77) = 100.000% kept HA VAL 73 - HB3 PHE 16 21.92 +/- 0.62 0.000% * 0.1529% (0.34 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 242 (2.92, 3.14, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.949, support = 5.0, residual support = 130.8: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 100.000% * 97.6817% (0.95 5.00 130.77) = 100.000% kept HB2 ASP- 54 - HB2 PHE 16 21.02 +/- 1.35 0.000% * 0.2619% (0.64 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 23.08 +/- 0.84 0.000% * 0.4040% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 24.26 +/- 1.29 0.000% * 0.3737% (0.91 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 22.73 +/- 0.79 0.000% * 0.2456% (0.60 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 PHE 16 26.83 +/- 0.49 0.000% * 0.4040% (0.98 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 22.54 +/- 1.17 0.000% * 0.1126% (0.27 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 29.09 +/- 0.51 0.000% * 0.4040% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 23.86 +/- 1.13 0.000% * 0.1126% (0.27 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 6.06, residual support = 130.8: O T HA PHE 16 - HB3 PHE 16 2.47 +/- 0.01 100.000% *100.0000% (0.90 6.06 130.77) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 6.06, residual support = 130.8: O T HA PHE 16 - HB2 PHE 16 2.56 +/- 0.01 100.000% *100.0000% (0.97 6.06 130.77) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 5.0, residual support = 160.0: O T HA PHE 51 - HB3 PHE 51 2.68 +/- 0.04 99.889% * 99.3449% (0.88 5.00 160.00) = 100.000% kept HA LEU 7 - HB3 PHE 51 8.59 +/- 0.13 0.094% * 0.1511% (0.34 0.02 0.02) = 0.000% HA THR 11 - HB3 PHE 51 11.64 +/- 0.37 0.016% * 0.3218% (0.71 0.02 0.02) = 0.000% HA MET 46 - HB3 PHE 51 16.67 +/- 0.18 0.002% * 0.1822% (0.40 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.0: O T HA PHE 51 - HB2 PHE 51 3.06 +/- 0.01 99.461% * 99.3449% (0.85 5.00 160.00) = 99.999% kept HA LEU 7 - HB2 PHE 51 7.48 +/- 0.19 0.469% * 0.1511% (0.32 0.02 0.02) = 0.001% HA THR 11 - HB2 PHE 51 10.47 +/- 0.38 0.063% * 0.3218% (0.69 0.02 0.02) = 0.000% HA MET 46 - HB2 PHE 51 15.27 +/- 0.25 0.006% * 0.1822% (0.39 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) kept Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.64, residual support = 67.9: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 98.848% * 98.3362% (0.72 3.64 67.93) = 99.996% kept HD3 ARG+ 47 - HB2 PHE 91 4.31 +/- 0.95 1.148% * 0.3002% (0.40 0.02 3.79) = 0.004% HE2 LYS+ 32 - HB2 PHE 91 10.46 +/- 1.34 0.004% * 0.5507% (0.74 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 PHE 91 19.26 +/- 1.29 0.000% * 0.4143% (0.56 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 18.10 +/- 0.91 0.000% * 0.1129% (0.15 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 21.97 +/- 1.48 0.000% * 0.1587% (0.21 0.02 0.02) = 0.000% T HB2 TYR 100 - HB2 PHE 91 23.95 +/- 3.15 0.000% * 0.1270% (0.17 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 3.63, residual support = 67.7: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 94.775% * 92.4597% (0.79 3.64 67.93) = 99.637% kept HD2 ARG+ 47 - HB3 PHE 91 3.63 +/- 0.96 5.223% * 6.1090% (0.80 0.24 3.79) = 0.363% T HB2 ASN 12 - HB3 PHE 91 11.81 +/- 0.55 0.001% * 0.4393% (0.68 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 20.34 +/- 1.20 0.000% * 0.4975% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 19.92 +/- 3.72 0.000% * 0.0286% (0.04 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 20.67 +/- 1.72 0.000% * 0.0208% (0.03 0.02 0.02) = 0.000% T HB2 PHE 91 - HB2 TYR 100 23.95 +/- 3.15 0.000% * 0.0292% (0.05 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 PHE 91 40.39 +/- 6.74 0.000% * 0.3612% (0.56 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 25.58 +/- 3.27 0.000% * 0.0296% (0.05 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 31.27 +/- 3.65 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.5, residual support = 91.4: O T HB VAL 4 - HA VAL 4 2.70 +/- 0.38 99.996% * 98.2219% (0.57 4.50 91.37) = 100.000% kept HG LEU 37 - HA VAL 4 17.73 +/- 0.86 0.002% * 0.2084% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA VAL 4 18.04 +/- 0.91 0.001% * 0.1684% (0.22 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 24.08 +/- 1.02 0.000% * 0.3823% (0.50 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 37.97 +/- 9.13 0.000% * 0.4638% (0.60 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 61.30 +/-11.93 0.000% * 0.2776% (0.36 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 64.72 +/-12.34 0.000% * 0.2776% (0.36 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 4.81, residual support = 91.4: O T QG2 VAL 4 - HA VAL 4 2.76 +/- 0.28 99.245% * 98.2606% (0.84 4.81 91.37) = 99.997% kept QG2 VAL 73 - HA VAL 4 6.63 +/- 0.30 0.710% * 0.4151% (0.86 0.02 0.02) = 0.003% QD1 ILE 79 - HA VAL 4 10.47 +/- 0.55 0.040% * 0.4087% (0.84 0.02 0.02) = 0.000% T QD1 LEU 57 - HA VAL 4 19.12 +/- 0.42 0.001% * 0.4087% (0.84 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 4 18.83 +/- 0.34 0.001% * 0.3673% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 16.74 +/- 0.16 0.002% * 0.1397% (0.29 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.63, 4.36, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 5.66, residual support = 81.6: O T QG1 VAL 4 - HA VAL 4 2.45 +/- 0.22 84.158% * 47.4684% (0.88 5.41 91.37) = 82.817% kept T QB ALA 24 - HA VAL 4 3.42 +/- 0.29 15.821% * 52.3891% (0.76 6.88 34.81) = 17.182% kept QD1 LEU 31 - HA VAL 4 10.16 +/- 0.49 0.018% * 0.0438% (0.22 0.02 0.02) = 0.000% QD1 ILE 48 - HA VAL 4 13.59 +/- 0.39 0.003% * 0.0659% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 16.74 +/- 0.16 0.001% * 0.0327% (0.16 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 4.3, residual support = 91.4: O T QG2 VAL 4 - HB VAL 4 2.13 +/- 0.01 99.958% * 98.0843% (0.44 4.30 91.37) = 100.000% kept QG2 VAL 73 - HB VAL 4 8.00 +/- 0.34 0.037% * 0.4610% (0.44 0.02 0.02) = 0.000% QD1 ILE 79 - HB VAL 4 11.59 +/- 0.59 0.004% * 0.4559% (0.44 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 19.58 +/- 0.41 0.000% * 0.3885% (0.37 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 4 20.24 +/- 0.37 0.000% * 0.4559% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.98 +/- 0.27 0.000% * 0.1545% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 264 (0.63, 1.69, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 4.71, residual support = 91.4: O T QG1 VAL 4 - HB VAL 4 2.12 +/- 0.02 99.604% * 99.3052% (0.45 4.71 91.37) = 99.999% kept QB ALA 24 - HB VAL 4 5.46 +/- 0.43 0.390% * 0.3787% (0.40 0.02 34.81) = 0.001% QD1 LEU 31 - HB VAL 4 11.26 +/- 0.53 0.005% * 0.0940% (0.10 0.02 0.02) = 0.000% QD1 ILE 48 - HB VAL 4 14.53 +/- 0.54 0.001% * 0.1440% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.98 +/- 0.27 0.000% * 0.0780% (0.08 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 265 (4.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 4.5, residual support = 91.4: O T HA VAL 4 - HB VAL 4 2.70 +/- 0.38 99.935% * 98.0588% (0.40 4.50 91.37) = 100.000% kept HB2 SER 67 - HB VAL 4 11.24 +/- 1.18 0.020% * 0.4693% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 4 10.53 +/- 0.49 0.032% * 0.1213% (0.11 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 18.26 +/- 1.18 0.001% * 0.3716% (0.34 0.02 0.02) = 0.000% HA ASP- 30 - HB VAL 4 14.78 +/- 1.12 0.004% * 0.0962% (0.09 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 16.10 +/- 1.14 0.002% * 0.1501% (0.14 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 14.76 +/- 0.63 0.004% * 0.0750% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 17.38 +/- 1.09 0.001% * 0.1825% (0.17 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 20.73 +/- 0.37 0.001% * 0.2753% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 44.95 +/-11.82 0.000% * 0.1999% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.63, 0.63, 62.90 ppm): 1 diagonal assignment: * QG1 VAL 4 - QG1 VAL 4 (1.00) kept Peak 267 (1.69, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.71, residual support = 91.4: O T HB VAL 4 - QG1 VAL 4 2.12 +/- 0.02 99.997% * 98.3324% (0.61 4.71 91.37) = 100.000% kept HG LEU 37 - QG1 VAL 4 13.28 +/- 0.77 0.002% * 0.1912% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG1 VAL 4 14.74 +/- 0.69 0.001% * 0.1531% (0.22 0.02 0.02) = 0.000% QB LYS+ 92 - QG1 VAL 4 20.56 +/- 0.79 0.000% * 0.3619% (0.53 0.02 0.02) = 0.000% QD LYS+ 109 - QG1 VAL 4 31.62 +/- 7.70 0.000% * 0.4450% (0.65 0.02 0.02) = 0.000% QB LYS+ 119 - QG1 VAL 4 50.94 +/- 9.79 0.000% * 0.2582% (0.38 0.02 0.02) = 0.000% QB LYS+ 120 - QG1 VAL 4 53.76 +/-10.15 0.000% * 0.2582% (0.38 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 268 (0.70, 0.63, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.04, residual support = 91.4: O T QG2 VAL 4 - QG1 VAL 4 2.08 +/- 0.03 99.789% * 98.3391% (0.97 5.04 91.37) = 99.999% kept QG2 VAL 73 - QG1 VAL 4 5.96 +/- 0.27 0.189% * 0.3963% (0.98 0.02 0.02) = 0.001% QD1 ILE 79 - QG1 VAL 4 8.78 +/- 0.47 0.019% * 0.3902% (0.97 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 4 15.25 +/- 0.30 0.001% * 0.3507% (0.87 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 4 13.09 +/- 0.20 0.002% * 0.1334% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - QG1 VAL 4 16.09 +/- 0.34 0.000% * 0.3902% (0.97 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 269 (4.36, 0.63, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.41, residual support = 91.4: O T HA VAL 4 - QG1 VAL 4 2.45 +/- 0.22 99.880% * 98.3130% (0.87 5.41 91.37) = 100.000% kept HB2 SER 67 - QG1 VAL 4 9.38 +/- 0.27 0.036% * 0.4110% (0.98 0.02 0.02) = 0.000% HA LYS+ 69 - QG1 VAL 4 8.86 +/- 0.20 0.054% * 0.1166% (0.28 0.02 0.02) = 0.000% HA ASP- 30 - QG1 VAL 4 11.30 +/- 0.27 0.011% * 0.0734% (0.18 0.02 0.02) = 0.000% HA ALA 65 - QG1 VAL 4 14.72 +/- 0.22 0.002% * 0.3358% (0.80 0.02 0.02) = 0.000% HA ASN 29 - QG1 VAL 4 13.48 +/- 0.24 0.004% * 0.1724% (0.41 0.02 0.02) = 0.000% HA LYS+ 66 - QG1 VAL 4 13.22 +/- 0.14 0.004% * 0.1430% (0.34 0.02 0.02) = 0.000% HA ASP- 70 - QG1 VAL 4 12.39 +/- 0.16 0.007% * 0.0568% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - QG1 VAL 4 16.66 +/- 0.36 0.001% * 0.2206% (0.53 0.02 0.02) = 0.000% HA ARG+ 110 - QG1 VAL 4 37.12 +/- 9.26 0.000% * 0.1574% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 270 (0.71, 0.71, 61.60 ppm): 1 diagonal assignment: * QG2 VAL 4 - QG2 VAL 4 (1.00) kept Peak 271 (0.64, 0.71, 61.60 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.04, residual support = 91.4: O T QG1 VAL 4 - QG2 VAL 4 2.08 +/- 0.03 99.317% * 99.2570% (0.97 5.04 91.37) = 99.998% kept QB ALA 24 - QG2 VAL 4 4.79 +/- 0.11 0.674% * 0.2963% (0.73 0.02 34.81) = 0.002% QD1 LEU 31 - QG2 VAL 4 10.27 +/- 0.43 0.007% * 0.1532% (0.38 0.02 0.02) = 0.000% QD1 ILE 48 - QG2 VAL 4 13.03 +/- 0.38 0.002% * 0.2147% (0.53 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 4 15.21 +/- 0.21 0.001% * 0.0788% (0.19 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.69, 0.71, 61.60 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.3, residual support = 91.4: O T HB VAL 4 - QG2 VAL 4 2.13 +/- 0.01 99.999% * 98.1761% (0.61 4.30 91.37) = 100.000% kept HG LEU 37 - QG2 VAL 4 15.36 +/- 0.70 0.001% * 0.2092% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG2 VAL 4 16.41 +/- 0.78 0.001% * 0.1675% (0.22 0.02 0.02) = 0.000% QD LYS+ 109 - QG2 VAL 4 31.58 +/- 8.35 0.000% * 0.4867% (0.65 0.02 0.02) = 0.000% QB LYS+ 92 - QG2 VAL 4 22.28 +/- 0.86 0.000% * 0.3958% (0.53 0.02 0.02) = 0.000% QB LYS+ 119 - QG2 VAL 4 50.74 +/-10.36 0.000% * 0.2824% (0.38 0.02 0.02) = 0.000% QB LYS+ 120 - QG2 VAL 4 53.56 +/-10.69 0.000% * 0.2824% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.36, 0.71, 61.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.81, residual support = 91.4: O T HA VAL 4 - QG2 VAL 4 2.76 +/- 0.28 99.819% * 98.2443% (0.92 4.81 91.37) = 100.000% kept HB2 SER 67 - QG2 VAL 4 9.56 +/- 0.37 0.064% * 0.4187% (0.95 0.02 0.02) = 0.000% HA LYS+ 69 - QG2 VAL 4 9.37 +/- 0.18 0.079% * 0.0985% (0.22 0.02 0.02) = 0.000% HA ALA 65 - QG2 VAL 4 15.65 +/- 0.34 0.003% * 0.3214% (0.73 0.02 0.02) = 0.000% HA ASP- 30 - QG2 VAL 4 12.83 +/- 0.37 0.011% * 0.0985% (0.22 0.02 0.02) = 0.000% HA ASP- 70 - QG2 VAL 4 12.79 +/- 0.14 0.012% * 0.0775% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 VAL 4 13.76 +/- 0.24 0.007% * 0.1231% (0.28 0.02 0.02) = 0.000% HA ASN 29 - QG2 VAL 4 15.21 +/- 0.27 0.004% * 0.1510% (0.34 0.02 0.02) = 0.000% HA LYS+ 58 - QG2 VAL 4 18.47 +/- 0.34 0.001% * 0.2685% (0.61 0.02 0.02) = 0.000% HA ARG+ 110 - QG2 VAL 4 37.07 +/- 9.89 0.000% * 0.1984% (0.45 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 274 (3.88, 3.88, 22.78 ppm): 2 diagonal assignments: * HA VAL 38 - HA VAL 38 (0.64) kept HB3 SER 45 - HB3 SER 45 (0.23) kept Peak 275 (2.06, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 4.58, residual support = 121.1: O T HB VAL 38 - HA VAL 38 2.99 +/- 0.06 97.766% * 97.4613% (0.72 4.58 121.11) = 99.998% kept QB MET 18 - HA VAL 38 5.88 +/- 0.34 1.836% * 0.0939% (0.16 0.02 0.02) = 0.002% HB VAL 43 - HA VAL 38 10.04 +/- 0.87 0.080% * 0.2127% (0.36 0.02 0.02) = 0.000% HB VAL 43 - HB3 SER 45 8.46 +/- 0.36 0.197% * 0.0660% (0.11 0.02 17.43) = 0.000% HB2 LEU 31 - HA VAL 38 13.43 +/- 0.28 0.012% * 0.4255% (0.72 0.02 0.02) = 0.000% QG MET 96 - HB3 SER 45 12.94 +/- 3.10 0.057% * 0.0553% (0.09 0.02 0.02) = 0.000% T HB VAL 38 - HB3 SER 45 13.24 +/- 0.53 0.014% * 0.1321% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 SER 45 15.09 +/- 0.53 0.006% * 0.1321% (0.22 0.02 0.02) = 0.000% HG3 GLN 49 - HB3 SER 45 14.30 +/- 0.55 0.009% * 0.0834% (0.14 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 38 17.54 +/- 0.53 0.002% * 0.2686% (0.45 0.02 0.02) = 0.000% T HB VAL 97 - HB3 SER 45 15.87 +/- 3.15 0.014% * 0.0455% (0.08 0.02 0.02) = 0.000% QG MET 96 - HA VAL 38 19.74 +/- 3.03 0.002% * 0.1781% (0.30 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 38 23.86 +/- 0.65 0.000% * 0.4380% (0.74 0.02 0.02) = 0.000% QB MET 18 - HB3 SER 45 15.88 +/- 0.46 0.004% * 0.0291% (0.05 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 38 23.39 +/- 2.37 0.001% * 0.1465% (0.25 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 SER 45 23.86 +/- 0.63 0.000% * 0.1359% (0.23 0.02 0.02) = 0.000% HB VAL 114 - HA VAL 38 53.33 +/-11.72 0.000% * 0.0732% (0.12 0.02 0.02) = 0.000% HB VAL 114 - HB3 SER 45 54.09 +/-10.11 0.000% * 0.0227% (0.04 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.00, 3.88, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 4.31, residual support = 120.9: O T QG1 VAL 38 - HA VAL 38 2.24 +/- 0.11 96.873% * 91.2471% (0.80 4.31 121.11) = 99.789% kept T QG2 THR 41 - HB3 SER 45 4.24 +/- 0.56 2.883% * 6.4539% (0.08 2.88 6.05) = 0.210% T QG1 VAL 43 - HA VAL 38 8.31 +/- 1.05 0.053% * 0.4146% (0.78 0.02 0.02) = 0.000% T QG1 VAL 43 - HB3 SER 45 7.25 +/- 0.23 0.089% * 0.1287% (0.24 0.02 17.43) = 0.000% QG2 THR 41 - HA VAL 38 7.63 +/- 0.35 0.068% * 0.1443% (0.27 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 9.79 +/- 0.82 0.019% * 0.4224% (0.80 0.02 0.02) = 0.000% T QG2 THR 62 - HB3 SER 45 10.62 +/- 0.67 0.010% * 0.0953% (0.18 0.02 0.02) = 0.000% T QG1 VAL 38 - HB3 SER 45 12.88 +/- 0.45 0.003% * 0.1313% (0.25 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.44 +/- 0.47 0.002% * 0.1311% (0.25 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 16.42 +/- 0.50 0.001% * 0.3071% (0.58 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 30.23 +/- 7.27 0.000% * 0.4001% (0.76 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 28.98 +/- 7.23 0.000% * 0.1242% (0.24 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.89, 3.88, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 4.69, residual support = 121.1: O T QG2 VAL 38 - HA VAL 38 2.56 +/- 0.19 97.429% * 97.9760% (0.80 4.70 121.11) = 99.996% kept T QG1 VAL 39 - HA VAL 38 4.86 +/- 0.20 2.280% * 0.1566% (0.30 0.02 70.89) = 0.004% T QG2 THR 10 - HA VAL 38 9.79 +/- 0.82 0.036% * 0.3493% (0.67 0.02 0.02) = 0.000% T QG1 VAL 39 - HB3 SER 45 7.78 +/- 0.83 0.187% * 0.0486% (0.09 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 11.89 +/- 0.34 0.011% * 0.1716% (0.33 0.02 0.02) = 0.000% T QG2 VAL 38 - HB3 SER 45 11.91 +/- 0.55 0.012% * 0.1295% (0.25 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 13.64 +/- 3.30 0.030% * 0.0486% (0.09 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.44 +/- 0.47 0.005% * 0.1084% (0.21 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.45 +/- 0.32 0.003% * 0.1566% (0.30 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.64 +/- 0.37 0.001% * 0.0929% (0.18 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 19.73 +/- 2.32 0.001% * 0.1566% (0.30 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.63 +/- 0.27 0.002% * 0.0486% (0.09 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 16.86 +/- 0.68 0.001% * 0.0533% (0.10 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 17.49 +/- 0.21 0.001% * 0.0288% (0.06 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 44.98 +/- 9.52 0.000% * 0.3620% (0.69 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 45.61 +/- 8.24 0.000% * 0.1124% (0.22 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 A, kept. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.804, support = 4.59, residual support = 91.6: O T QG2 VAL 39 - HA VAL 39 2.34 +/- 0.07 98.373% * 96.5359% (0.80 4.59 91.57) = 99.993% kept QG2 ILE 9 - HA VAL 39 5.17 +/- 0.49 1.172% * 0.4104% (0.78 0.02 0.02) = 0.005% QD2 LEU 37 - HA VAL 39 6.62 +/- 0.38 0.208% * 0.2164% (0.41 0.02 24.50) = 0.000% T QG2 THR 10 - HA VAL 39 7.86 +/- 0.63 0.078% * 0.3111% (0.59 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 39 8.13 +/- 0.57 0.065% * 0.3713% (0.71 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 39 8.62 +/- 0.41 0.043% * 0.4406% (0.84 0.02 0.02) = 0.000% T QG2 VAL 84 - HA VAL 39 8.67 +/- 0.39 0.041% * 0.4436% (0.85 0.02 0.02) = 0.000% T QG1 VAL 84 - HA VAL 39 10.28 +/- 0.44 0.015% * 0.3987% (0.76 0.02 0.02) = 0.000% T QD1 LEU 68 - HA VAL 39 14.37 +/- 0.39 0.002% * 0.2517% (0.48 0.02 0.02) = 0.000% QD2 LEU 61 - HA VAL 39 13.89 +/- 1.12 0.003% * 0.1109% (0.21 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 39 16.07 +/- 0.36 0.001% * 0.0990% (0.19 0.02 0.02) = 0.000% T HG LEU 71 - HA VAL 39 20.91 +/- 0.46 0.000% * 0.4104% (0.78 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.42, residual support = 90.2: O T QG1 VAL 39 - HA VAL 39 2.61 +/- 0.39 79.123% * 78.0082% (0.80 4.39 91.57) = 93.586% kept T QG2 VAL 38 - HA VAL 39 3.40 +/- 0.24 20.622% * 20.5101% (0.19 4.90 70.89) = 6.413% kept T QG2 THR 10 - HA VAL 39 7.86 +/- 0.63 0.151% * 0.3361% (0.76 0.02 0.02) = 0.001% QD1 LEU 37 - HA VAL 39 8.11 +/- 0.24 0.100% * 0.3259% (0.74 0.02 24.50) = 0.000% QG1 VAL 73 - HA VAL 39 14.32 +/- 0.40 0.003% * 0.3554% (0.80 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 39 19.20 +/- 2.53 0.001% * 0.3554% (0.80 0.02 0.02) = 0.000% HG LEU 57 - HA VAL 39 18.80 +/- 0.71 0.001% * 0.0509% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 23.96 +/- 0.90 0.000% * 0.0580% (0.13 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 283 (1.87, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.617, support = 4.99, residual support = 91.6: O T HB VAL 39 - HA VAL 39 2.86 +/- 0.25 99.401% * 96.4133% (0.62 4.99 91.57) = 99.998% kept HB VAL 82 - HA VAL 39 8.10 +/- 1.56 0.442% * 0.2590% (0.41 0.02 4.05) = 0.001% QB LYS+ 32 - HA VAL 39 9.06 +/- 0.31 0.113% * 0.2590% (0.41 0.02 0.02) = 0.000% QB GLU- 89 - HA VAL 39 11.73 +/- 0.96 0.026% * 0.3442% (0.55 0.02 0.02) = 0.000% T HG3 PRO 17 - HA VAL 39 13.64 +/- 0.59 0.010% * 0.2799% (0.45 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 39 15.33 +/- 0.63 0.005% * 0.5309% (0.85 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 39 20.21 +/- 2.23 0.001% * 0.4615% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 39 19.99 +/- 0.60 0.001% * 0.4615% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 39 24.72 +/- 0.52 0.000% * 0.5321% (0.85 0.02 0.02) = 0.000% QB GLU- 101 - HA VAL 39 23.62 +/- 3.30 0.001% * 0.2590% (0.41 0.02 0.02) = 0.000% HG3 GLU- 3 - HA VAL 39 25.08 +/- 0.49 0.000% * 0.1997% (0.32 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) kept Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.468, support = 4.95, residual support = 91.6: O T QG2 VAL 39 - HB VAL 39 2.11 +/- 0.02 99.174% * 96.7794% (0.47 4.95 91.57) = 99.997% kept QG2 ILE 9 - HB VAL 39 5.68 +/- 0.68 0.377% * 0.3815% (0.46 0.02 0.02) = 0.001% QD2 LEU 37 - HB VAL 39 5.86 +/- 0.33 0.232% * 0.2012% (0.24 0.02 24.50) = 0.000% QG2 VAL 84 - HB VAL 39 7.05 +/- 0.36 0.076% * 0.4124% (0.49 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 39 7.83 +/- 0.54 0.043% * 0.4097% (0.49 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 39 8.03 +/- 0.76 0.041% * 0.3452% (0.41 0.02 0.02) = 0.000% QG1 VAL 84 - HB VAL 39 8.53 +/- 0.49 0.025% * 0.3707% (0.44 0.02 0.02) = 0.000% T QG2 THR 10 - HB VAL 39 8.60 +/- 0.79 0.026% * 0.2893% (0.35 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 39 13.31 +/- 0.47 0.002% * 0.2340% (0.28 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 39 12.56 +/- 1.15 0.003% * 0.1031% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 19.00 +/- 0.51 0.000% * 0.3815% (0.46 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 15.20 +/- 0.50 0.001% * 0.0920% (0.11 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 287 (0.92, 1.87, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.468, support = 5.06, residual support = 91.6: O T QG1 VAL 39 - HB VAL 39 2.11 +/- 0.02 97.095% * 98.2888% (0.47 5.06 91.57) = 99.997% kept QG2 VAL 38 - HB VAL 39 4.43 +/- 0.73 2.834% * 0.0914% (0.11 0.02 70.89) = 0.003% QD1 LEU 37 - HB VAL 39 7.76 +/- 0.39 0.043% * 0.3563% (0.43 0.02 24.50) = 0.000% T QG2 THR 10 - HB VAL 39 8.60 +/- 0.79 0.026% * 0.3674% (0.44 0.02 0.02) = 0.000% QG1 VAL 73 - HB VAL 39 13.17 +/- 0.44 0.002% * 0.3886% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 39 17.02 +/- 2.60 0.001% * 0.3886% (0.47 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 39 17.99 +/- 0.71 0.000% * 0.0556% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 23.10 +/- 1.19 0.000% * 0.0634% (0.08 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.01, 2.06, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 3.7, residual support = 121.1: O T QG1 VAL 38 - HB VAL 38 2.13 +/- 0.01 99.699% * 97.2470% (0.79 3.70 121.11) = 99.999% kept T QG1 VAL 43 - HB VAL 38 6.97 +/- 1.30 0.166% * 0.4947% (0.74 0.02 0.02) = 0.001% QG2 THR 10 - HB VAL 38 8.56 +/- 0.82 0.030% * 0.5355% (0.81 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 38 6.95 +/- 0.42 0.089% * 0.1336% (0.20 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 97 11.65 +/- 1.51 0.007% * 0.1024% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 97 11.67 +/- 1.95 0.006% * 0.1132% (0.17 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 38 14.12 +/- 0.55 0.001% * 0.4476% (0.67 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 38 30.01 +/- 6.84 0.000% * 0.5312% (0.80 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 15.46 +/- 2.23 0.001% * 0.0306% (0.05 0.02 0.02) = 0.000% T QG1 VAL 38 - HB VAL 97 18.86 +/- 1.92 0.000% * 0.1202% (0.18 0.02 0.02) = 0.000% T QG2 THR 10 - HB VAL 97 21.52 +/- 1.93 0.000% * 0.1225% (0.18 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 97 24.08 +/- 2.54 0.000% * 0.1215% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.799, support = 4.58, residual support = 121.1: O T HA VAL 38 - HB VAL 38 2.99 +/- 0.06 91.172% * 97.3485% (0.80 4.58 121.11) = 99.989% kept HA VAL 39 - HB VAL 38 4.66 +/- 0.26 6.873% * 0.1192% (0.22 0.02 70.89) = 0.009% HA LYS+ 33 - HB VAL 38 8.02 +/- 0.24 0.248% * 0.4288% (0.81 0.02 0.02) = 0.001% QB SER 95 - HB VAL 97 6.44 +/- 0.74 1.302% * 0.0218% (0.04 0.02 0.02) = 0.000% HB THR 41 - HB VAL 38 8.62 +/- 0.28 0.163% * 0.0955% (0.18 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 97 10.62 +/- 2.22 0.159% * 0.0516% (0.10 0.02 0.02) = 0.000% T HB3 SER 45 - HB VAL 38 13.24 +/- 0.53 0.013% * 0.2774% (0.52 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 13.96 +/- 2.30 0.015% * 0.0981% (0.18 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 38 15.56 +/- 0.65 0.005% * 0.2256% (0.42 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 38 16.22 +/- 0.36 0.004% * 0.2774% (0.52 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 38 13.16 +/- 0.50 0.013% * 0.0662% (0.12 0.02 0.02) = 0.000% T HB3 SER 45 - HB VAL 97 15.87 +/- 3.15 0.013% * 0.0635% (0.12 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 15.69 +/- 0.85 0.005% * 0.0955% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 38 19.67 +/- 0.53 0.001% * 0.2256% (0.42 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 16.51 +/- 1.58 0.004% * 0.0635% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 16.63 +/- 2.12 0.004% * 0.0516% (0.10 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 18.12 +/- 0.32 0.002% * 0.0751% (0.14 0.02 0.02) = 0.000% T HA VAL 38 - HB VAL 97 23.39 +/- 2.37 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 18.54 +/- 2.20 0.002% * 0.0151% (0.03 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 20.76 +/- 2.66 0.001% * 0.0218% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 38 39.33 +/- 8.77 0.000% * 0.1923% (0.36 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 22.62 +/- 2.55 0.001% * 0.0273% (0.05 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 33.12 +/- 2.95 0.000% * 0.0440% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 28.38 +/- 1.62 0.000% * 0.0172% (0.03 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 4.85, residual support = 87.9: O T HA VAL 39 - HB VAL 39 2.86 +/- 0.25 86.738% * 59.0222% (0.49 4.99 91.57) = 91.737% kept HB THR 41 - HB VAL 39 4.32 +/- 0.53 11.619% * 39.6793% (0.50 3.33 46.90) = 8.261% kept HA VAL 38 - HB VAL 39 5.82 +/- 0.12 1.277% * 0.0418% (0.09 0.02 70.89) = 0.001% HB3 SER 45 - HB VAL 39 9.01 +/- 0.74 0.115% * 0.1733% (0.36 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 39 7.97 +/- 0.51 0.234% * 0.0531% (0.11 0.02 0.02) = 0.000% QB SER 95 - HB VAL 39 14.74 +/- 0.92 0.005% * 0.2386% (0.50 0.02 0.02) = 0.000% HD2 PRO 17 - HB VAL 39 14.64 +/- 0.74 0.005% * 0.0896% (0.19 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 39 17.80 +/- 0.52 0.002% * 0.1733% (0.36 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 15.20 +/- 0.39 0.004% * 0.0418% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 39 21.54 +/- 0.58 0.001% * 0.1993% (0.41 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 25.25 +/- 4.27 0.000% * 0.0737% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 39 39.34 +/- 8.99 0.000% * 0.2140% (0.44 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 295 (0.89, 0.89, 62.90 ppm): 2 diagonal assignments: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept QG1 VAL 97 - QG1 VAL 97 (0.02) kept Peak 296 (1.00, 1.00, 63.22 ppm): 3 diagonal assignments: * QG1 VAL 38 - QG1 VAL 38 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.85) kept QG2 THR 62 - QG2 THR 62 (0.47) kept Peak 297 (2.06, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.921, support = 3.7, residual support = 121.1: O T HB VAL 38 - QG1 VAL 38 2.13 +/- 0.01 96.139% * 93.7199% (0.92 3.70 121.11) = 99.995% kept T QB MET 18 - QG1 VAL 38 3.73 +/- 0.19 3.477% * 0.0960% (0.17 0.02 0.02) = 0.004% HG3 GLN 49 - QG2 THR 62 5.84 +/- 0.66 0.276% * 0.1986% (0.36 0.02 0.02) = 0.001% T HB VAL 43 - QG1 VAL 38 8.16 +/- 1.00 0.038% * 0.2669% (0.49 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 38 9.48 +/- 0.40 0.013% * 0.5062% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 62 9.14 +/- 0.54 0.017% * 0.3485% (0.63 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 62 9.44 +/- 1.05 0.017% * 0.1288% (0.23 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 62 10.69 +/- 1.14 0.009% * 0.1838% (0.33 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 62 11.65 +/- 1.51 0.007% * 0.1050% (0.19 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 62 13.32 +/- 0.28 0.002% * 0.3571% (0.65 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 62 14.12 +/- 0.55 0.001% * 0.3485% (0.63 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 38 13.88 +/- 0.40 0.001% * 0.2885% (0.52 0.02 0.02) = 0.000% QG MET 96 - QG1 VAL 38 15.93 +/- 2.24 0.001% * 0.1871% (0.34 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 38 18.88 +/- 0.48 0.000% * 0.5188% (0.94 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 62 14.32 +/- 0.51 0.001% * 0.0661% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 106 28.48 +/- 5.50 0.000% * 0.4684% (0.85 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 106 30.01 +/- 6.84 0.000% * 0.4684% (0.85 0.02 0.02) = 0.000% T HB VAL 97 - QG1 VAL 38 18.86 +/- 1.92 0.000% * 0.1525% (0.28 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 106 26.55 +/- 6.01 0.000% * 0.2470% (0.45 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 106 22.45 +/- 2.86 0.000% * 0.1731% (0.31 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 106 19.24 +/- 1.96 0.000% * 0.0687% (0.12 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 106 24.08 +/- 2.54 0.000% * 0.1411% (0.26 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 106 30.09 +/- 6.41 0.000% * 0.0889% (0.16 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 THR 106 35.27 +/- 5.48 0.000% * 0.2669% (0.49 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 106 41.96 +/- 5.71 0.000% * 0.4800% (0.87 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 38 44.38 +/- 9.42 0.000% * 0.0742% (0.14 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 62 48.02 +/- 7.03 0.000% * 0.0511% (0.09 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 298 (3.89, 1.00, 63.22 ppm): 36 chemical-shift based assignments, quality = 0.989, support = 4.31, residual support = 121.1: O T HA VAL 38 - QG1 VAL 38 2.24 +/- 0.11 93.790% * 93.7449% (0.99 4.31 121.11) = 99.988% kept HA1 GLY 108 - QG2 THR 106 4.52 +/- 1.31 5.199% * 0.1818% (0.41 0.02 0.02) = 0.011% HA VAL 39 - QG1 VAL 38 5.40 +/- 0.16 0.490% * 0.1219% (0.28 0.02 70.89) = 0.001% HA LYS+ 33 - QG1 VAL 38 7.56 +/- 0.45 0.074% * 0.4384% (1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 62 5.82 +/- 0.43 0.356% * 0.0672% (0.15 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 38 8.82 +/- 0.19 0.026% * 0.0976% (0.22 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 62 9.93 +/- 0.17 0.013% * 0.1952% (0.44 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 62 10.62 +/- 0.67 0.010% * 0.1952% (0.44 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 62 11.74 +/- 0.52 0.005% * 0.3018% (0.69 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 62 10.85 +/- 0.43 0.008% * 0.1588% (0.36 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 38 12.88 +/- 0.45 0.003% * 0.2836% (0.65 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 38 10.55 +/- 0.33 0.009% * 0.0676% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 38 13.48 +/- 0.73 0.002% * 0.2307% (0.52 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 38 13.91 +/- 0.35 0.002% * 0.2836% (0.65 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 62 13.08 +/- 0.16 0.002% * 0.1588% (0.36 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 62 16.42 +/- 0.50 0.001% * 0.2991% (0.68 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 38 14.17 +/- 0.62 0.002% * 0.0976% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 38 16.55 +/- 0.44 0.001% * 0.2307% (0.52 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 62 14.44 +/- 0.53 0.001% * 0.0839% (0.19 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 62 14.05 +/- 0.61 0.002% * 0.0672% (0.15 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 38 14.81 +/- 0.31 0.001% * 0.0768% (0.17 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 106 28.22 +/- 6.97 0.001% * 0.0626% (0.14 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 106 25.80 +/- 5.69 0.000% * 0.4056% (0.92 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 62 14.48 +/- 0.36 0.001% * 0.0466% (0.11 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 106 30.23 +/- 7.27 0.000% * 0.4020% (0.91 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 106 29.76 +/- 7.95 0.001% * 0.0903% (0.21 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 106 28.98 +/- 7.23 0.000% * 0.2624% (0.60 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 106 25.75 +/- 5.10 0.000% * 0.2134% (0.49 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 62 16.47 +/- 0.18 0.001% * 0.0529% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 106 29.39 +/- 6.61 0.000% * 0.2134% (0.49 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 106 30.73 +/- 5.84 0.000% * 0.2624% (0.60 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 38 32.74 +/- 7.59 0.000% * 0.1966% (0.45 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 106 31.25 +/- 7.41 0.000% * 0.1128% (0.26 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 106 24.44 +/- 3.26 0.000% * 0.0903% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 62 35.28 +/- 4.56 0.000% * 0.1353% (0.31 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 106 38.15 +/- 7.00 0.000% * 0.0710% (0.16 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 299 (0.89, 1.00, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.978, support = 3.69, residual support = 121.1: O T QG2 VAL 38 - QG1 VAL 38 2.05 +/- 0.06 98.941% * 94.3663% (0.98 3.70 121.11) = 99.997% kept QG1 VAL 39 - QG1 VAL 38 4.61 +/- 0.38 0.862% * 0.2536% (0.49 0.02 70.89) = 0.002% T QG2 THR 10 - QG1 VAL 38 7.88 +/- 0.61 0.037% * 0.4398% (0.84 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 62 7.15 +/- 0.23 0.057% * 0.1746% (0.33 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 38 8.03 +/- 0.30 0.028% * 0.1608% (0.31 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 62 7.75 +/- 0.17 0.035% * 0.0554% (0.11 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 62 10.63 +/- 1.42 0.009% * 0.1746% (0.33 0.02 0.02) = 0.000% QG1 VAL 73 - QG1 VAL 38 10.49 +/- 0.32 0.006% * 0.2536% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 THR 62 10.90 +/- 0.47 0.005% * 0.3028% (0.58 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 62 10.12 +/- 0.46 0.007% * 0.1746% (0.33 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 62 12.39 +/- 0.38 0.002% * 0.3516% (0.67 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 62 10.45 +/- 0.64 0.006% * 0.1107% (0.21 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 106 16.43 +/- 1.53 0.000% * 0.3684% (0.71 0.02 0.02) = 0.000% T QG1 VAL 97 - QG1 VAL 38 15.95 +/- 1.89 0.001% * 0.2536% (0.49 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 38 12.42 +/- 0.37 0.002% * 0.0804% (0.15 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 106 26.28 +/- 5.94 0.000% * 0.4725% (0.90 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 106 19.08 +/- 2.12 0.000% * 0.2347% (0.45 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 106 25.16 +/- 5.67 0.000% * 0.2347% (0.45 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 106 26.84 +/- 5.43 0.000% * 0.1488% (0.28 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 106 26.86 +/- 4.74 0.000% * 0.2347% (0.45 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 THR 106 30.43 +/- 5.53 0.000% * 0.4069% (0.78 0.02 0.02) = 0.000% QG1 VAL 114 - QG1 VAL 38 37.42 +/- 7.60 0.000% * 0.3982% (0.76 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 106 29.46 +/- 4.71 0.000% * 0.0744% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 62 40.44 +/- 5.65 0.000% * 0.2742% (0.52 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 300 (3.89, 0.89, 62.90 ppm): 24 chemical-shift based assignments, quality = 0.914, support = 4.71, residual support = 118.0: O T HA VAL 38 - QG2 VAL 38 2.56 +/- 0.19 80.734% * 76.0830% (0.96 4.70 121.11) = 93.773% kept T HA VAL 39 - QG2 VAL 38 3.40 +/- 0.24 18.296% * 22.2902% (0.27 4.90 70.89) = 6.226% kept HA LYS+ 33 - QG2 VAL 38 8.57 +/- 0.40 0.064% * 0.3270% (0.97 0.02 0.02) = 0.000% HB THR 41 - QG2 VAL 38 7.53 +/- 0.55 0.153% * 0.0728% (0.21 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 97 9.33 +/- 2.22 0.236% * 0.0120% (0.04 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 97 6.51 +/- 0.89 0.424% * 0.0051% (0.01 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 VAL 38 11.91 +/- 0.55 0.009% * 0.2115% (0.62 0.02 0.02) = 0.000% HA LEU 68 - QG2 VAL 38 14.39 +/- 0.41 0.003% * 0.2115% (0.62 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 97 11.92 +/- 2.22 0.023% * 0.0227% (0.07 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 38 14.56 +/- 0.57 0.002% * 0.1720% (0.51 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 97 13.64 +/- 3.30 0.027% * 0.0147% (0.04 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 VAL 38 12.06 +/- 0.41 0.008% * 0.0505% (0.15 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 38 14.35 +/- 0.89 0.003% * 0.0728% (0.21 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 38 17.49 +/- 0.54 0.001% * 0.1720% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 14.61 +/- 0.32 0.002% * 0.0573% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 97 14.40 +/- 2.38 0.005% * 0.0120% (0.04 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 97 14.49 +/- 1.77 0.004% * 0.0147% (0.04 0.02 0.02) = 0.000% T HA VAL 38 - QG1 VAL 97 19.73 +/- 2.32 0.001% * 0.0225% (0.07 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 38 34.21 +/- 7.71 0.000% * 0.1466% (0.43 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 97 15.79 +/- 2.24 0.003% * 0.0035% (0.01 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 97 17.59 +/- 2.79 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% T HA VAL 39 - QG1 VAL 97 19.20 +/- 2.53 0.001% * 0.0063% (0.02 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 97 26.43 +/- 2.47 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 97 24.32 +/- 1.68 0.000% * 0.0040% (0.01 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.06, 0.89, 62.90 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 4.04, residual support = 119.0: O HB VAL 38 - QG2 VAL 38 2.12 +/- 0.02 46.402% * 94.0959% (0.89 4.11 121.11) = 98.245% kept O HB VAL 97 - QG1 VAL 97 2.13 +/- 0.01 45.181% * 1.2783% (0.02 2.67 38.08) = 1.299% QB MET 18 - QG2 VAL 38 2.99 +/- 0.38 7.580% * 2.6686% (0.17 0.61 0.02) = 0.455% QG MET 96 - QG1 VAL 97 4.94 +/- 0.98 0.810% * 0.0118% (0.02 0.02 4.31) = 0.000% HB VAL 43 - QG2 VAL 38 8.56 +/- 0.52 0.012% * 0.2414% (0.47 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 VAL 38 10.13 +/- 0.33 0.004% * 0.4578% (0.89 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 12.44 +/- 0.42 0.001% * 0.2609% (0.51 0.02 0.02) = 0.000% HB VAL 43 - QG1 VAL 97 12.01 +/- 2.42 0.005% * 0.0168% (0.03 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 38 17.28 +/- 0.49 0.000% * 0.4691% (0.91 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 16.30 +/- 2.52 0.000% * 0.1692% (0.33 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 97 12.67 +/- 1.81 0.002% * 0.0318% (0.06 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 19.42 +/- 1.99 0.000% * 0.1379% (0.27 0.02 0.02) = 0.000% HB VAL 38 - QG1 VAL 97 18.07 +/- 2.28 0.000% * 0.0318% (0.06 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 17.56 +/- 1.91 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 97 25.14 +/- 1.71 0.000% * 0.0326% (0.06 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 19.61 +/- 1.87 0.000% * 0.0060% (0.01 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 45.78 +/- 9.82 0.000% * 0.0671% (0.13 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 40.11 +/- 4.73 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.01, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.7, residual support = 121.1: O T QG1 VAL 38 - QG2 VAL 38 2.05 +/- 0.06 99.521% * 97.6572% (0.95 3.70 121.11) = 99.998% kept T QG2 THR 10 - QG2 VAL 38 6.08 +/- 0.64 0.209% * 0.5389% (0.96 0.02 0.02) = 0.001% QG1 VAL 43 - QG2 VAL 38 7.22 +/- 1.32 0.114% * 0.4978% (0.89 0.02 0.02) = 0.001% QG2 THR 41 - QG2 VAL 38 6.37 +/- 0.37 0.125% * 0.1345% (0.24 0.02 0.02) = 0.000% T QG2 THR 62 - QG2 VAL 38 12.39 +/- 0.38 0.002% * 0.4504% (0.81 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 97 9.97 +/- 1.79 0.016% * 0.0346% (0.06 0.02 0.02) = 0.000% T QG2 THR 62 - QG1 VAL 97 10.63 +/- 1.42 0.009% * 0.0313% (0.06 0.02 0.02) = 0.000% T QG2 THR 106 - QG2 VAL 38 26.28 +/- 5.94 0.000% * 0.5345% (0.96 0.02 0.02) = 0.000% QG2 THR 41 - QG1 VAL 97 13.18 +/- 2.31 0.003% * 0.0094% (0.02 0.02 0.02) = 0.000% T QG1 VAL 38 - QG1 VAL 97 15.95 +/- 1.89 0.001% * 0.0368% (0.07 0.02 0.02) = 0.000% T QG2 THR 106 - QG1 VAL 97 19.08 +/- 2.12 0.000% * 0.0372% (0.07 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 97 18.48 +/- 1.89 0.000% * 0.0375% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 13 chemical-shift based assignments, quality = 0.858, support = 4.53, residual support = 91.6: O T QG2 VAL 39 - QG1 VAL 39 2.00 +/- 0.07 96.160% * 96.4571% (0.86 4.53 91.57) = 99.984% kept QG2 ILE 9 - QG1 VAL 39 4.08 +/- 0.85 2.585% * 0.4207% (0.85 0.02 0.02) = 0.012% T QD2 LEU 37 - QG1 VAL 39 4.92 +/- 0.30 0.459% * 0.2603% (0.53 0.02 24.50) = 0.001% QG2 ILE 79 - QG1 VAL 39 5.82 +/- 0.78 0.213% * 0.4060% (0.82 0.02 0.02) = 0.001% QG2 VAL 84 - QG1 VAL 39 5.69 +/- 0.33 0.202% * 0.4142% (0.84 0.02 0.02) = 0.001% QD1 ILE 9 - QG1 VAL 39 6.01 +/- 0.87 0.177% * 0.3962% (0.80 0.02 0.02) = 0.001% T QG2 THR 10 - QG1 VAL 39 6.50 +/- 1.02 0.127% * 0.3040% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - QG1 VAL 39 7.13 +/- 0.46 0.053% * 0.4142% (0.84 0.02 0.02) = 0.000% QD1 LEU 68 - QG1 VAL 39 10.53 +/- 0.53 0.005% * 0.2948% (0.59 0.02 0.02) = 0.000% QD2 LEU 61 - QG1 VAL 39 9.83 +/- 1.05 0.008% * 0.0752% (0.15 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 9.58 +/- 0.74 0.009% * 0.0662% (0.13 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 11.96 +/- 0.74 0.002% * 0.1325% (0.27 0.02 0.02) = 0.000% HG LEU 71 - QG1 VAL 39 15.20 +/- 0.51 0.001% * 0.3585% (0.72 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 305 (1.87, 0.92, 23.10 ppm): 11 chemical-shift based assignments, quality = 0.661, support = 5.06, residual support = 91.6: O T HB VAL 39 - QG1 VAL 39 2.11 +/- 0.02 98.851% * 96.6365% (0.66 5.06 91.57) = 99.997% kept HB VAL 82 - QG1 VAL 39 5.69 +/- 1.14 0.734% * 0.2241% (0.39 0.02 4.05) = 0.002% QB LYS+ 32 - QG1 VAL 39 5.38 +/- 0.26 0.380% * 0.2241% (0.39 0.02 0.02) = 0.001% QB GLU- 89 - QG1 VAL 39 8.72 +/- 0.78 0.023% * 0.3434% (0.59 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 39 10.98 +/- 0.71 0.005% * 0.4955% (0.86 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 39 12.18 +/- 1.22 0.003% * 0.2433% (0.42 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 39 14.90 +/- 1.96 0.001% * 0.4483% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 39 14.98 +/- 0.95 0.001% * 0.4175% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 18.68 +/- 0.64 0.000% * 0.4988% (0.86 0.02 0.02) = 0.000% QB GLU- 101 - QG1 VAL 39 18.12 +/- 2.58 0.000% * 0.2630% (0.46 0.02 0.02) = 0.000% HG3 GLU- 3 - QG1 VAL 39 19.39 +/- 0.69 0.000% * 0.2055% (0.36 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.859, support = 4.18, residual support = 85.3: O T HA VAL 39 - QG1 VAL 39 2.61 +/- 0.39 78.468% * 59.0444% (0.86 4.39 91.57) = 85.899% kept HB THR 41 - QG1 VAL 39 4.38 +/- 0.99 19.262% * 39.4786% (0.87 2.91 46.90) = 14.098% kept T HA VAL 38 - QG1 VAL 39 4.86 +/- 0.20 1.667% * 0.0475% (0.15 0.02 70.89) = 0.001% T HB3 SER 45 - QG1 VAL 39 7.78 +/- 0.83 0.185% * 0.1971% (0.63 0.02 0.02) = 0.001% HA LYS+ 33 - QG1 VAL 39 6.62 +/- 0.53 0.390% * 0.0604% (0.19 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 39 12.01 +/- 0.84 0.009% * 0.2714% (0.87 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 39 11.67 +/- 1.15 0.009% * 0.1019% (0.32 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 39 14.15 +/- 0.57 0.003% * 0.1971% (0.63 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 12.26 +/- 0.33 0.007% * 0.0475% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 39 17.36 +/- 0.57 0.001% * 0.2267% (0.72 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 21.25 +/- 3.35 0.001% * 0.0838% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 39 33.05 +/- 7.20 0.000% * 0.2434% (0.78 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 307 (0.84, 0.84, 22.78 ppm): 2 diagonal assignments: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.10) kept Peak 308 (0.92, 0.84, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.12) kept Peak 309 (1.87, 0.84, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.764, support = 4.95, residual support = 91.6: O T HB VAL 39 - QG2 VAL 39 2.11 +/- 0.02 98.285% * 96.0554% (0.76 4.95 91.57) = 99.997% kept T HB VAL 82 - QG2 VAL 39 5.11 +/- 0.91 0.888% * 0.2277% (0.45 0.02 4.05) = 0.002% QB LYS+ 32 - QG2 VAL 39 6.73 +/- 0.36 0.101% * 0.2277% (0.45 0.02 0.02) = 0.000% QB GLU- 89 - QG2 VAL 39 7.91 +/- 0.93 0.046% * 0.3488% (0.69 0.02 0.02) = 0.000% T HB VAL 82 - QG2 THR 10 6.05 +/- 1.25 0.365% * 0.0316% (0.06 0.02 0.02) = 0.000% T HG3 PRO 17 - QG2 THR 10 6.22 +/- 0.95 0.228% * 0.0343% (0.07 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 VAL 39 11.31 +/- 0.53 0.004% * 0.5033% (0.99 0.02 0.02) = 0.000% T HB VAL 39 - QG2 THR 10 8.60 +/- 0.79 0.026% * 0.0538% (0.11 0.02 0.02) = 0.000% QB GLU- 89 - QG2 THR 10 8.49 +/- 0.65 0.027% * 0.0484% (0.10 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 THR 10 10.18 +/- 0.57 0.008% * 0.0698% (0.14 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 12.66 +/- 0.51 0.002% * 0.2472% (0.49 0.02 0.02) = 0.000% QB LYS+ 32 - QG2 THR 10 9.64 +/- 0.35 0.011% * 0.0316% (0.06 0.02 0.02) = 0.000% QB GLU- 98 - QG2 VAL 39 15.77 +/- 1.93 0.001% * 0.4554% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 THR 10 11.34 +/- 0.68 0.004% * 0.0588% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 39 16.01 +/- 0.55 0.001% * 0.4241% (0.84 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 VAL 39 18.90 +/- 2.88 0.000% * 0.2672% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 20.63 +/- 0.50 0.000% * 0.5067% (1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG2 VAL 39 21.50 +/- 0.48 0.000% * 0.2088% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 THR 10 18.79 +/- 0.33 0.000% * 0.0703% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - QG2 THR 10 19.94 +/- 1.44 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 3 - QG2 THR 10 18.93 +/- 0.33 0.000% * 0.0290% (0.06 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 THR 10 23.78 +/- 2.10 0.000% * 0.0371% (0.07 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 310 (3.87, 0.84, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.994, support = 3.97, residual support = 76.3: O T HA VAL 39 - QG2 VAL 39 2.34 +/- 0.07 53.737% * 60.9997% (0.99 4.59 91.57) = 65.762% kept T HB THR 41 - QG2 VAL 39 2.45 +/- 0.35 45.796% * 37.2650% (1.00 2.78 46.90) = 34.237% kept HB3 SER 45 - QG2 VAL 39 6.88 +/- 0.56 0.091% * 0.1947% (0.73 0.02 0.02) = 0.000% HA VAL 38 - QG2 VAL 39 6.11 +/- 0.03 0.171% * 0.0470% (0.18 0.02 70.89) = 0.000% HA LYS+ 33 - QG2 VAL 39 8.28 +/- 0.31 0.029% * 0.0597% (0.22 0.02 0.02) = 0.000% T HA VAL 39 - QG2 THR 10 7.86 +/- 0.63 0.045% * 0.0369% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 10 7.01 +/- 0.76 0.101% * 0.0140% (0.05 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 39 12.97 +/- 0.83 0.002% * 0.2681% (1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 39 12.04 +/- 0.39 0.003% * 0.1006% (0.38 0.02 0.02) = 0.000% T HB THR 41 - QG2 THR 10 10.83 +/- 0.58 0.005% * 0.0372% (0.14 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 39 16.00 +/- 0.43 0.001% * 0.1947% (0.73 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 10 9.79 +/- 0.82 0.012% * 0.0065% (0.02 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 13.74 +/- 0.42 0.001% * 0.0470% (0.18 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 10 13.44 +/- 0.47 0.002% * 0.0270% (0.10 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 39 19.32 +/- 0.52 0.000% * 0.2239% (0.84 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 10 15.22 +/- 0.67 0.001% * 0.0372% (0.14 0.02 0.02) = 0.000% T HA LEU 68 - QG2 THR 10 14.67 +/- 0.28 0.001% * 0.0270% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 39 33.79 +/- 7.81 0.000% * 0.2404% (0.90 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 21.95 +/- 3.82 0.000% * 0.0828% (0.31 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 10 13.28 +/- 0.42 0.002% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 10 18.61 +/- 0.40 0.000% * 0.0311% (0.12 0.02 0.02) = 0.000% T HA1 GLY 64 - QG2 THR 10 15.46 +/- 0.28 0.001% * 0.0065% (0.02 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 10 27.02 +/- 2.82 0.000% * 0.0115% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 10 39.27 +/- 7.22 0.000% * 0.0334% (0.12 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 311 (3.69, 3.69, 25.04 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 312 (2.07, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 80.7: O T HB VAL 43 - HA VAL 43 2.48 +/- 0.24 99.866% * 98.3241% (0.97 4.00 80.71) = 99.999% kept HB VAL 38 - HA VAL 43 8.18 +/- 0.28 0.083% * 0.4419% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HA VAL 43 9.60 +/- 0.48 0.035% * 0.4419% (0.87 0.02 0.02) = 0.000% HB2 LEU 28 - HA VAL 43 10.83 +/- 0.75 0.016% * 0.1572% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 43 22.60 +/- 0.58 0.000% * 0.4255% (0.84 0.02 0.02) = 0.000% HG3 GLN 56 - HA VAL 43 23.74 +/- 0.63 0.000% * 0.2094% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 4.0, residual support = 80.7: O T HA VAL 43 - HB VAL 43 2.48 +/- 0.24 99.999% * 99.5691% (0.46 4.00 80.71) = 100.000% kept HA2 GLY 59 - HB VAL 43 18.07 +/- 1.16 0.001% * 0.4309% (0.39 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 316 (1.00, 1.00, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (1.00) kept Peak 317 (2.07, 1.00, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.11, residual support = 80.7: O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.01 99.752% * 98.4682% (1.00 4.11 80.71) = 99.999% kept T HB VAL 38 - QG1 VAL 43 6.97 +/- 1.30 0.159% * 0.3668% (0.76 0.02 0.02) = 0.001% HB2 LEU 31 - QG1 VAL 43 7.53 +/- 0.80 0.062% * 0.3668% (0.76 0.02 0.02) = 0.000% HB2 LEU 28 - QG1 VAL 43 8.94 +/- 0.95 0.026% * 0.1973% (0.41 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 43 20.26 +/- 1.53 0.000% * 0.3485% (0.73 0.02 0.02) = 0.000% HG3 GLN 56 - QG1 VAL 43 21.05 +/- 1.65 0.000% * 0.2525% (0.53 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 318 (3.69, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.12, residual support = 80.7: O T HA VAL 43 - QG1 VAL 43 2.67 +/- 0.49 99.997% * 99.5903% (0.95 4.12 80.71) = 100.000% kept HA2 GLY 59 - QG1 VAL 43 15.74 +/- 1.38 0.003% * 0.4097% (0.80 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 319 (0.97, 0.97, 61.28 ppm): 1 diagonal assignment: * QG2 VAL 43 - QG2 VAL 43 (1.00) kept Peak 320 (1.00, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.32, residual support = 80.7: O QG1 VAL 43 - QG2 VAL 43 2.05 +/- 0.05 99.616% * 98.1750% (0.99 4.32 80.71) = 99.999% kept T QG2 THR 41 - QG2 VAL 43 5.42 +/- 0.29 0.312% * 0.1720% (0.38 0.02 0.02) = 0.001% QG1 VAL 38 - QG2 VAL 43 7.44 +/- 0.43 0.046% * 0.4574% (1.00 0.02 0.02) = 0.000% QG2 THR 62 - QG2 VAL 43 8.60 +/- 0.80 0.022% * 0.3149% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 43 11.09 +/- 0.40 0.004% * 0.4576% (1.00 0.02 0.02) = 0.000% QG2 THR 106 - QG2 VAL 43 21.73 +/- 4.64 0.000% * 0.4231% (0.92 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 321 (2.07, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.41, residual support = 80.7: O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.759% * 98.4759% (0.97 4.41 80.71) = 99.999% kept HB2 LEU 31 - QG2 VAL 43 6.65 +/- 0.83 0.136% * 0.4018% (0.87 0.02 0.02) = 0.001% HB VAL 38 - QG2 VAL 43 7.70 +/- 0.25 0.045% * 0.4018% (0.87 0.02 0.02) = 0.000% HB2 LEU 28 - QG2 VAL 43 7.75 +/- 0.98 0.059% * 0.1430% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 43 19.91 +/- 0.75 0.000% * 0.3869% (0.84 0.02 0.02) = 0.000% HG3 GLN 56 - QG2 VAL 43 20.76 +/- 0.81 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 323 (3.70, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.41, residual support = 80.7: O T HA VAL 43 - QG2 VAL 43 2.83 +/- 0.30 99.995% * 99.6256% (0.92 4.41 80.71) = 100.000% kept HA2 GLY 59 - QG2 VAL 43 15.03 +/- 0.77 0.005% * 0.3744% (0.76 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 4.17, residual support = 72.2: O T QG2 VAL 73 - QG1 VAL 73 2.05 +/- 0.06 68.651% * 98.0801% (0.84 4.18 72.35) = 99.783% kept QD1 ILE 79 - QG1 VAL 73 2.41 +/- 0.33 31.322% * 0.4678% (0.83 0.02 0.14) = 0.217% T QD1 LEU 57 - QG1 VAL 73 9.14 +/- 0.43 0.009% * 0.4678% (0.83 0.02 0.02) = 0.000% QG2 VAL 4 - QG1 VAL 73 9.40 +/- 0.26 0.008% * 0.4678% (0.83 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 73 10.07 +/- 0.30 0.005% * 0.3583% (0.64 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 73 9.76 +/- 0.41 0.006% * 0.1580% (0.28 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.82, residual support = 72.3: O T HA VAL 73 - QG1 VAL 73 2.29 +/- 0.12 99.999% * 99.8546% (0.84 3.82 72.35) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 17.16 +/- 0.44 0.001% * 0.1454% (0.23 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 327 (3.11, 3.11, 22.78 ppm): 1 diagonal assignment: * HA VAL 73 - HA VAL 73 (0.96) kept Peak 328 (1.61, 3.11, 22.78 ppm): 13 chemical-shift based assignments, quality = 0.555, support = 3.31, residual support = 72.3: O T HB VAL 73 - HA VAL 73 3.01 +/- 0.01 95.347% * 94.8628% (0.55 3.31 72.35) = 99.987% kept QD LYS+ 58 - HA VAL 73 5.68 +/- 1.10 3.338% * 0.1772% (0.17 0.02 0.02) = 0.007% HB3 LYS+ 58 - HA VAL 73 6.50 +/- 0.21 0.954% * 0.3098% (0.30 0.02 0.02) = 0.003% QD LYS+ 66 - HA VAL 73 8.33 +/- 0.51 0.224% * 0.7732% (0.75 0.02 0.02) = 0.002% HB3 GLN 49 - HA VAL 73 9.69 +/- 0.35 0.087% * 0.7346% (0.71 0.02 0.02) = 0.001% HB2 LEU 57 - HA VAL 73 12.70 +/- 0.19 0.017% * 0.3123% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA VAL 73 13.62 +/- 0.47 0.011% * 0.3123% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA VAL 73 15.12 +/- 0.65 0.006% * 0.3797% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA VAL 73 14.76 +/- 0.67 0.007% * 0.2002% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA VAL 73 15.10 +/- 0.87 0.006% * 0.1772% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA VAL 73 18.66 +/- 0.73 0.002% * 0.5323% (0.52 0.02 0.02) = 0.000% HB3 LEU 37 - HA VAL 73 20.87 +/- 0.45 0.001% * 0.9763% (0.95 0.02 0.02) = 0.000% QB ARG+ 115 - HA VAL 73 55.29 +/-10.38 0.000% * 0.2523% (0.24 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.90, 3.11, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 3.82, residual support = 72.3: O T QG1 VAL 73 - HA VAL 73 2.29 +/- 0.12 98.848% * 96.8277% (0.63 3.82 72.35) = 99.998% kept QD1 LEU 7 - HA VAL 73 5.06 +/- 0.54 1.141% * 0.1552% (0.19 0.02 0.02) = 0.002% T QG2 THR 10 - HA VAL 73 11.94 +/- 0.46 0.005% * 0.6690% (0.84 0.02 0.02) = 0.000% QG2 VAL 38 - HA VAL 73 13.69 +/- 0.41 0.002% * 0.7031% (0.88 0.02 0.02) = 0.000% QG1 VAL 39 - HA VAL 73 13.93 +/- 0.95 0.002% * 0.5072% (0.63 0.02 0.02) = 0.000% QG1 VAL 97 - HA VAL 73 17.98 +/- 1.54 0.000% * 0.5072% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HA VAL 73 16.46 +/- 0.64 0.001% * 0.1552% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 73 49.53 +/- 8.44 0.000% * 0.4755% (0.59 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 330 (0.71, 3.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.32, residual support = 72.3: O T QG2 VAL 73 - HA VAL 73 2.48 +/- 0.15 95.256% * 98.1298% (0.98 4.32 72.35) = 99.977% kept QD1 ILE 79 - HA VAL 73 4.25 +/- 0.33 4.706% * 0.4511% (0.97 0.02 0.14) = 0.023% QD1 LEU 57 - HA VAL 73 10.95 +/- 0.38 0.014% * 0.4511% (0.97 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 73 11.23 +/- 0.31 0.012% * 0.4511% (0.97 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 73 13.15 +/- 0.49 0.005% * 0.3645% (0.78 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 73 11.94 +/- 0.46 0.008% * 0.1523% (0.33 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 3.26, residual support = 72.3: O QG1 VAL 73 - HB VAL 73 2.11 +/- 0.01 99.994% * 97.1333% (0.57 3.26 72.35) = 100.000% kept QG2 THR 10 - HB VAL 73 13.15 +/- 0.38 0.002% * 0.6176% (0.59 0.02 0.02) = 0.000% QG1 VAL 39 - HB VAL 73 13.78 +/- 0.73 0.001% * 0.5966% (0.57 0.02 0.02) = 0.000% QG2 VAL 38 - HB VAL 73 13.55 +/- 0.44 0.001% * 0.5187% (0.49 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 73 16.47 +/- 1.69 0.001% * 0.5966% (0.57 0.02 0.02) = 0.000% T QD1 LEU 37 - HB VAL 73 15.27 +/- 0.63 0.001% * 0.2436% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 47.84 +/- 8.36 0.000% * 0.2936% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.64, residual support = 72.3: O T QG2 VAL 73 - HB VAL 73 2.13 +/- 0.01 99.220% * 97.8119% (0.68 3.64 72.35) = 99.996% kept QD1 ILE 79 - HB VAL 73 4.94 +/- 0.39 0.763% * 0.5382% (0.68 0.02 0.14) = 0.004% QG2 VAL 4 - HB VAL 73 9.61 +/- 0.28 0.012% * 0.5382% (0.68 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 73 12.81 +/- 0.44 0.002% * 0.5382% (0.68 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 73 13.97 +/- 0.35 0.001% * 0.3908% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 13.15 +/- 0.38 0.002% * 0.1826% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.31, residual support = 72.3: O T HA VAL 73 - HB VAL 73 3.01 +/- 0.01 99.999% * 99.8646% (0.67 3.31 72.35) = 100.000% kept HB2 PHE 16 - HB VAL 73 21.56 +/- 0.47 0.001% * 0.1354% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.18, residual support = 72.3: O T QG1 VAL 73 - QG2 VAL 73 2.05 +/- 0.06 99.972% * 97.9718% (0.93 4.18 72.35) = 100.000% kept QG2 THR 10 - QG2 VAL 73 9.54 +/- 0.29 0.010% * 0.4324% (0.86 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 VAL 73 10.45 +/- 0.68 0.006% * 0.4684% (0.93 0.02 0.02) = 0.000% QG2 VAL 38 - QG2 VAL 73 9.92 +/- 0.37 0.008% * 0.2803% (0.55 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 11.79 +/- 0.58 0.003% * 0.2410% (0.48 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 VAL 73 14.52 +/- 1.44 0.001% * 0.4684% (0.93 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 40.07 +/- 7.05 0.000% * 0.1377% (0.27 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 3.64, residual support = 72.3: O HB VAL 73 - QG2 VAL 73 2.13 +/- 0.01 99.831% * 96.6348% (0.75 3.64 72.35) = 99.999% kept QD LYS+ 66 - QG2 VAL 73 7.75 +/- 0.41 0.045% * 0.3930% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG2 VAL 73 7.25 +/- 0.35 0.067% * 0.1972% (0.28 0.02 0.02) = 0.000% HB3 GLN 49 - QG2 VAL 73 8.76 +/- 0.25 0.021% * 0.3652% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 34 - QG2 VAL 73 8.91 +/- 0.38 0.019% * 0.3379% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 34 - QG2 VAL 73 10.38 +/- 0.58 0.008% * 0.3930% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 33 - QG2 VAL 73 13.84 +/- 0.58 0.001% * 0.5041% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 12.46 +/- 0.69 0.003% * 0.2143% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - QG2 VAL 73 15.25 +/- 0.41 0.001% * 0.5799% (0.82 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 12.12 +/- 0.27 0.003% * 0.1216% (0.17 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 15.62 +/- 1.39 0.001% * 0.1374% (0.19 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 57.02 +/- 9.87 0.000% * 0.1216% (0.17 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.32, residual support = 72.3: O T HA VAL 73 - QG2 VAL 73 2.48 +/- 0.15 100.000% *100.0000% (0.88 4.32 72.35) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.813, support = 3.58, residual support = 47.7: O T HB VAL 82 - HA VAL 82 2.66 +/- 0.28 99.187% * 97.0089% (0.81 3.58 47.75) = 99.998% kept QB LYS+ 32 - HA VAL 82 7.99 +/- 0.45 0.149% * 0.5426% (0.81 0.02 0.02) = 0.001% HB2 LEU 35 - HA VAL 82 7.05 +/- 1.05 0.429% * 0.1402% (0.21 0.02 0.28) = 0.001% HG LEU 35 - HA VAL 82 8.44 +/- 1.28 0.159% * 0.1402% (0.21 0.02 0.28) = 0.000% QB GLU- 60 - HA VAL 82 10.67 +/- 1.04 0.044% * 0.2110% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA VAL 82 11.43 +/- 0.53 0.017% * 0.3637% (0.55 0.02 0.02) = 0.000% HG3 PRO 17 - HA VAL 82 14.29 +/- 0.83 0.005% * 0.5319% (0.80 0.02 0.02) = 0.000% HB2 LEU 50 - HA VAL 82 14.35 +/- 0.57 0.005% * 0.4297% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 82 16.04 +/- 0.87 0.003% * 0.3637% (0.55 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 19.46 +/- 2.03 0.001% * 0.0761% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 23.43 +/- 0.34 0.000% * 0.1918% (0.29 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 343 (1.85, 1.85, 35.72 ppm): 1 diagonal assignment: * HB VAL 82 - HB VAL 82 (1.00) kept Peak 344 (4.30, 1.85, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.58, residual support = 47.7: O T HA VAL 82 - HB VAL 82 2.66 +/- 0.28 99.968% * 97.9298% (0.92 3.58 47.75) = 100.000% kept HB THR 62 - HB VAL 82 12.64 +/- 1.79 0.024% * 0.1039% (0.17 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 82 15.19 +/- 0.68 0.003% * 0.3122% (0.52 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 82 17.94 +/- 1.01 0.002% * 0.5322% (0.89 0.02 0.02) = 0.000% HA SER 95 - HB VAL 82 17.40 +/- 1.79 0.003% * 0.2888% (0.49 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 82 19.25 +/- 0.50 0.001% * 0.1832% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 82 46.11 +/- 9.05 0.000% * 0.3839% (0.65 0.02 0.02) = 0.000% HA THR 111 - HB VAL 82 51.06 +/-10.45 0.000% * 0.2660% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.626, support = 4.0, residual support = 61.8: O T HA VAL 84 - HB VAL 84 2.37 +/- 0.27 97.870% * 97.2936% (0.63 4.00 61.77) = 99.996% kept HA THR 85 - HB VAL 84 5.16 +/- 0.34 1.723% * 0.1085% (0.14 0.02 28.34) = 0.002% HA GLU- 89 - HB VAL 84 6.70 +/- 2.02 0.400% * 0.4501% (0.58 0.02 0.02) = 0.002% HA LEU 37 - HB VAL 84 14.92 +/- 1.14 0.004% * 0.4501% (0.58 0.02 0.02) = 0.000% HB THR 14 - HB VAL 84 16.11 +/- 0.55 0.001% * 0.4705% (0.61 0.02 0.02) = 0.000% HA GLU- 98 - HB VAL 84 18.95 +/- 3.22 0.001% * 0.4865% (0.63 0.02 0.02) = 0.000% HA1 GLY 72 - HB VAL 84 20.78 +/- 0.63 0.000% * 0.0965% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 68.26 +/-11.89 0.000% * 0.4779% (0.62 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 59.85 +/-11.10 0.000% * 0.1663% (0.21 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 61.8: O T HB VAL 84 - HA VAL 84 2.37 +/- 0.27 99.661% * 98.5393% (0.96 4.00 61.77) = 100.000% kept HG2 MET 46 - HA VAL 84 6.53 +/- 0.29 0.325% * 0.1099% (0.21 0.02 54.74) = 0.000% HB2 GLN 49 - HA VAL 84 11.25 +/- 0.84 0.014% * 0.4894% (0.95 0.02 0.02) = 0.000% HB3 TYR 22 - HA VAL 84 20.62 +/- 0.69 0.000% * 0.4840% (0.94 0.02 0.02) = 0.000% HG2 GLU- 19 - HA VAL 84 22.08 +/- 0.60 0.000% * 0.3774% (0.73 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 350 (0.69, 0.69, 62.58 ppm): 1 diagonal assignment: * QG1 VAL 82 - QG1 VAL 82 (0.64) kept Peak 351 (1.85, 0.69, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 4.23, residual support = 47.7: O T HB VAL 82 - QG1 VAL 82 2.12 +/- 0.02 83.399% * 97.4189% (0.79 4.23 47.75) = 99.987% kept QB GLU- 89 - QG1 VAL 82 3.56 +/- 1.08 16.365% * 0.0629% (0.11 0.02 0.02) = 0.013% QB LYS+ 32 - QG1 VAL 82 7.33 +/- 0.45 0.051% * 0.4606% (0.79 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 82 6.99 +/- 0.79 0.082% * 0.2818% (0.49 0.02 0.02) = 0.000% HB VAL 39 - QG1 VAL 82 7.03 +/- 0.81 0.085% * 0.0814% (0.14 0.02 4.05) = 0.000% HB2 LEU 50 - QG1 VAL 82 10.65 +/- 0.57 0.005% * 0.2445% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG1 VAL 82 10.26 +/- 0.64 0.007% * 0.1910% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 82 11.79 +/- 0.79 0.003% * 0.4031% (0.69 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 82 12.55 +/- 0.92 0.002% * 0.4636% (0.80 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 82 16.42 +/- 1.50 0.000% * 0.1292% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 82 19.33 +/- 0.43 0.000% * 0.2631% (0.45 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.30, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.581, support = 3.41, residual support = 47.7: O T HA VAL 82 - QG1 VAL 82 2.82 +/- 0.46 99.752% * 96.9816% (0.58 3.41 47.75) = 99.999% kept HA LEU 35 - QG1 VAL 82 9.20 +/- 0.61 0.142% * 0.1742% (0.18 0.02 0.28) = 0.000% HB THR 62 - QG1 VAL 82 10.19 +/- 0.65 0.070% * 0.2670% (0.27 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 82 15.20 +/- 0.45 0.006% * 0.7809% (0.80 0.02 0.02) = 0.000% HA ASP- 55 - QG1 VAL 82 12.43 +/- 0.59 0.017% * 0.2416% (0.25 0.02 0.02) = 0.000% HA SER 95 - QG1 VAL 82 14.39 +/- 0.73 0.008% * 0.2176% (0.22 0.02 0.02) = 0.000% HA ASP- 75 - QG1 VAL 82 16.30 +/- 0.44 0.004% * 0.1208% (0.12 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 82 38.78 +/- 7.60 0.000% * 0.6789% (0.69 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 82 42.91 +/- 8.77 0.000% * 0.5376% (0.55 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 353 (0.83, 0.83, 60.63 ppm): 1 diagonal assignment: * QG2 VAL 84 - QG2 VAL 84 (0.85) kept Peak 354 (0.85, 0.85, 63.55 ppm): 1 diagonal assignment: * QG1 VAL 84 - QG1 VAL 84 (1.00) kept Peak 355 (2.26, 0.85, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.39, residual support = 61.8: O T HB VAL 84 - QG1 VAL 84 2.12 +/- 0.01 99.725% * 98.6685% (0.99 4.39 61.77) = 100.000% kept T HG2 MET 46 - QG1 VAL 84 5.73 +/- 0.28 0.266% * 0.1130% (0.25 0.02 54.74) = 0.000% HB2 GLN 49 - QG1 VAL 84 10.24 +/- 0.44 0.008% * 0.4521% (1.00 0.02 0.02) = 0.000% T HB3 TYR 22 - QG1 VAL 84 16.72 +/- 0.32 0.000% * 0.4373% (0.97 0.02 0.02) = 0.000% HG2 GLU- 19 - QG1 VAL 84 19.43 +/- 0.36 0.000% * 0.3290% (0.73 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.17, 0.85, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.852, support = 4.23, residual support = 56.0: O T HA VAL 84 - QG1 VAL 84 3.02 +/- 0.22 58.932% * 75.2541% (0.97 4.27 61.77) = 82.735% kept HA THR 85 - QG1 VAL 84 3.24 +/- 0.13 40.495% * 22.8478% (0.31 4.05 28.34) = 17.261% kept T HA GLU- 89 - QG1 VAL 84 7.04 +/- 1.18 0.533% * 0.3579% (0.98 0.02 0.02) = 0.004% T HA GLU- 98 - QG1 VAL 84 14.42 +/- 2.69 0.018% * 0.3619% (0.99 0.02 0.02) = 0.000% T HA LEU 37 - QG1 VAL 84 11.95 +/- 0.44 0.016% * 0.3579% (0.98 0.02 0.02) = 0.000% HB THR 14 - QG1 VAL 84 14.10 +/- 0.52 0.006% * 0.3643% (1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QG1 VAL 84 55.82 +/- 9.34 0.000% * 0.3651% (1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG1 VAL 84 48.77 +/- 8.71 0.000% * 0.0910% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 357 (2.26, 0.83, 60.63 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 3.9, residual support = 61.8: O T HB VAL 84 - QG2 VAL 84 2.11 +/- 0.01 96.998% * 98.5031% (0.91 3.90 61.77) = 99.996% kept T HG2 MET 46 - QG2 VAL 84 3.79 +/- 0.14 2.963% * 0.1270% (0.23 0.02 54.74) = 0.004% HB2 GLN 49 - QG2 VAL 84 7.87 +/- 0.34 0.038% * 0.5083% (0.92 0.02 0.02) = 0.000% T HB3 TYR 22 - QG2 VAL 84 14.87 +/- 0.39 0.001% * 0.4917% (0.89 0.02 0.02) = 0.000% HG2 GLU- 19 - QG2 VAL 84 17.18 +/- 0.36 0.000% * 0.3699% (0.67 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.16, 0.83, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 3.82, residual support = 61.8: O T HA VAL 84 - QG2 VAL 84 2.63 +/- 0.17 97.154% * 97.2338% (0.92 3.82 61.77) = 99.993% kept T HA GLU- 89 - QG2 VAL 84 6.25 +/- 1.22 1.146% * 0.4427% (0.80 0.02 0.02) = 0.005% HA THR 85 - QG2 VAL 84 5.28 +/- 0.13 1.664% * 0.0894% (0.16 0.02 28.34) = 0.002% T HA LEU 37 - QG2 VAL 84 11.10 +/- 0.40 0.018% * 0.4427% (0.80 0.02 0.02) = 0.000% HB THR 14 - QG2 VAL 84 12.23 +/- 0.54 0.011% * 0.4711% (0.85 0.02 0.02) = 0.000% T HA GLU- 98 - QG2 VAL 84 15.24 +/- 2.40 0.005% * 0.5003% (0.90 0.02 0.02) = 0.000% T HA1 GLY 72 - QG2 VAL 84 15.97 +/- 0.34 0.002% * 0.1273% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - QG2 VAL 84 49.38 +/- 9.02 0.000% * 0.2098% (0.38 0.02 0.02) = 0.000% HA LYS+ 118 - QG2 VAL 84 56.39 +/- 9.66 0.000% * 0.4828% (0.87 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.00, 4.00, 62.58 ppm): 2 diagonal assignments: * HA VAL 97 - HA VAL 97 (0.98) kept HA VAL 114 - HA VAL 114 (0.09) kept Peak 360 (2.03, 4.00, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.888, support = 2.82, residual support = 33.9: O T HB VAL 97 - HA VAL 97 2.75 +/- 0.19 42.162% * 59.6924% (0.96 3.00 38.08) = 87.788% kept O T HB VAL 114 - HA VAL 114 2.64 +/- 0.23 53.619% * 4.4618% (0.15 1.42 4.19) = 8.345% kept QG MET 96 - HA VAL 97 4.67 +/- 0.79 3.393% * 32.5792% (0.91 1.71 4.31) = 3.855% kept T QB LYS+ 99 - HA VAL 97 5.57 +/- 0.71 0.817% * 0.3979% (0.96 0.02 0.36) = 0.011% HG3 GLU- 60 - HA VAL 97 15.45 +/- 1.40 0.002% * 0.2832% (0.68 0.02 0.02) = 0.000% QG MET 102 - HA VAL 97 13.22 +/- 1.53 0.005% * 0.0816% (0.20 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 16.51 +/- 2.26 0.002% * 0.2007% (0.48 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 19.76 +/- 1.57 0.000% * 0.3151% (0.76 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 20.64 +/- 1.37 0.000% * 0.3979% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 18.22 +/- 1.57 0.001% * 0.1695% (0.41 0.02 0.02) = 0.000% QB MET 18 - HA VAL 97 22.59 +/- 1.38 0.000% * 0.4124% (0.99 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 23.89 +/- 1.44 0.000% * 0.1146% (0.28 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 48.62 +/- 5.78 0.000% * 0.4087% (0.98 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 51.01 +/-11.21 0.000% * 0.0634% (0.15 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.89 +/- 4.14 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 45.34 +/- 6.40 0.000% * 0.0585% (0.14 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 33.07 +/- 1.94 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 49.49 +/- 6.35 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 57.35 +/-11.00 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 54.38 +/-10.58 0.000% * 0.0309% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 51.26 +/-10.28 0.000% * 0.0261% (0.06 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 56.87 +/-12.09 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 58.09 +/- 9.38 0.000% * 0.0436% (0.10 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 60.69 +/-10.40 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 361 (2.01, 2.01, 33.13 ppm): 3 diagonal assignments: HB VAL 114 - HB VAL 114 (0.47) kept QB LYS+ 99 - QB LYS+ 99 (0.23) kept * HB VAL 97 - HB VAL 97 (0.19) kept Peak 362 (0.89, 0.89, 62.58 ppm): 2 diagonal assignments: QG2 VAL 38 - QG2 VAL 38 (0.26) kept * QG1 VAL 97 - QG1 VAL 97 (0.08) kept Peak 363 (2.03, 0.89, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.263, support = 2.59, residual support = 36.7: O HB VAL 97 - QG1 VAL 97 2.13 +/- 0.01 78.801% * 74.0083% (0.26 2.67 38.08) = 96.324% kept QB MET 18 - QG2 VAL 38 2.99 +/- 0.38 12.872% * 17.0826% (0.26 0.61 0.02) = 3.632% kept QB LYS+ 99 - QG1 VAL 97 4.55 +/- 0.78 1.769% * 0.5755% (0.27 0.02 0.36) = 0.017% HB ILE 9 - QG2 VAL 38 3.49 +/- 0.38 5.023% * 0.1720% (0.08 0.02 0.02) = 0.014% QG MET 96 - QG1 VAL 97 4.94 +/- 0.98 1.328% * 0.5265% (0.25 0.02 4.31) = 0.012% HB ILE 79 - QG2 VAL 38 7.56 +/- 0.42 0.043% * 0.5462% (0.26 0.02 0.02) = 0.000% HG3 MET 46 - QG2 VAL 38 7.19 +/- 0.68 0.069% * 0.2932% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 VAL 38 6.85 +/- 0.40 0.077% * 0.2498% (0.12 0.02 0.02) = 0.000% QG MET 102 - QG1 VAL 97 10.81 +/- 1.32 0.007% * 0.1307% (0.06 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 12.44 +/- 0.42 0.002% * 0.4046% (0.19 0.02 0.02) = 0.000% HG3 GLU- 60 - QG1 VAL 97 14.06 +/- 1.74 0.002% * 0.4263% (0.20 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 VAL 38 13.24 +/- 0.51 0.001% * 0.4046% (0.19 0.02 0.02) = 0.000% HG3 MET 46 - QG1 VAL 97 14.86 +/- 2.52 0.002% * 0.3089% (0.15 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 16.30 +/- 2.52 0.001% * 0.4997% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG1 VAL 97 15.88 +/- 2.13 0.001% * 0.2632% (0.12 0.02 0.02) = 0.000% HB ILE 79 - QG1 VAL 97 18.10 +/- 1.78 0.000% * 0.5755% (0.27 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 17.56 +/- 1.91 0.000% * 0.4263% (0.20 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 VAL 38 18.57 +/- 2.61 0.000% * 0.5462% (0.26 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 19.61 +/- 1.87 0.000% * 0.5858% (0.28 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 19.42 +/- 1.99 0.000% * 0.5271% (0.25 0.02 0.02) = 0.000% HB ILE 9 - QG1 VAL 97 20.78 +/- 2.06 0.000% * 0.1812% (0.09 0.02 0.02) = 0.000% QG MET 102 - QG2 VAL 38 22.18 +/- 3.03 0.000% * 0.1241% (0.06 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 40.11 +/- 4.73 0.000% * 0.5858% (0.28 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 45.78 +/- 9.82 0.000% * 0.5560% (0.26 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.00, 0.89, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 3.0, residual support = 38.1: O HA VAL 97 - QG1 VAL 97 2.97 +/- 0.20 99.996% * 97.5700% (0.28 3.00 38.08) = 100.000% kept HA VAL 97 - QG2 VAL 38 18.87 +/- 1.53 0.002% * 0.6167% (0.26 0.02 0.02) = 0.000% HA1 GLY 53 - QG2 VAL 38 18.40 +/- 0.38 0.002% * 0.6059% (0.26 0.02 0.02) = 0.000% HA1 GLY 53 - QG1 VAL 97 25.59 +/- 1.51 0.000% * 0.6383% (0.27 0.02 0.02) = 0.000% HA VAL 114 - QG2 VAL 38 45.88 +/-10.16 0.000% * 0.2771% (0.12 0.02 0.02) = 0.000% HA VAL 114 - QG1 VAL 97 40.17 +/- 5.10 0.000% * 0.2920% (0.12 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 365 (4.01, 4.01, 62.90 ppm): 2 diagonal assignments: * HA VAL 114 - HA VAL 114 (0.58) kept HA VAL 97 - HA VAL 97 (0.22) kept Peak 366 (2.02, 4.01, 62.90 ppm): 28 chemical-shift based assignments, quality = 0.458, support = 1.82, residual support = 13.1: O T HB VAL 114 - HA VAL 114 2.64 +/- 0.23 53.618% * 52.8125% (0.58 1.42 4.19) = 72.696% kept O T HB VAL 97 - HA VAL 97 2.75 +/- 0.19 42.161% * 24.2722% (0.13 3.00 38.08) = 26.271% kept QG MET 96 - HA VAL 97 4.67 +/- 0.79 3.393% * 11.8017% (0.11 1.71 4.31) = 1.028% T QB LYS+ 99 - HA VAL 97 5.57 +/- 0.71 0.817% * 0.2569% (0.20 0.02 0.36) = 0.005% QG MET 102 - HA VAL 97 13.22 +/- 1.53 0.005% * 0.1990% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 15.45 +/- 1.40 0.002% * 0.3076% (0.24 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 16.51 +/- 2.26 0.002% * 0.2909% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 18.22 +/- 1.57 0.001% * 0.2758% (0.22 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 97 16.54 +/- 1.98 0.001% * 0.1154% (0.09 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 20.64 +/- 1.37 0.000% * 0.2569% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 19.76 +/- 1.57 0.000% * 0.0855% (0.07 0.02 0.02) = 0.000% QB MET 18 - HA VAL 97 22.59 +/- 1.38 0.000% * 0.2113% (0.17 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 23.89 +/- 1.44 0.000% * 0.2350% (0.18 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 33.07 +/- 1.94 0.000% * 0.6297% (0.49 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 97 28.13 +/- 1.45 0.000% * 0.1497% (0.12 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.89 +/- 4.14 0.000% * 0.8131% (0.64 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 51.01 +/-11.21 0.000% * 0.6687% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 51.26 +/-10.28 0.000% * 0.8730% (0.69 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 54.38 +/-10.58 0.000% * 0.9209% (0.72 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 56.87 +/-12.09 0.000% * 0.7440% (0.58 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 45.34 +/- 6.40 0.000% * 0.4364% (0.34 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 114 52.23 +/-10.81 0.000% * 0.3654% (0.29 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 49.49 +/- 6.35 0.000% * 0.5122% (0.40 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 57.35 +/-11.00 0.000% * 0.8131% (0.64 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 58.09 +/- 9.38 0.000% * 0.9735% (0.76 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 114 58.13 +/-12.96 0.000% * 0.4738% (0.37 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 48.62 +/- 5.78 0.000% * 0.2350% (0.18 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 60.69 +/-10.40 0.000% * 0.2707% (0.21 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 367 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept * HB VAL 114 - HB VAL 114 (0.85) kept QB LYS+ 99 - QB LYS+ 99 (0.29) kept Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.988, support = 6.29, residual support = 191.1: O HB2 LEU 7 - HA LEU 7 3.00 +/- 0.01 70.317% * 52.7883% (0.99 6.49 191.08) = 73.146% kept O HG LEU 7 - HA LEU 7 3.52 +/- 0.31 29.447% * 46.2791% (0.98 5.75 191.08) = 26.854% kept HB VAL 73 - HA LEU 7 8.25 +/- 0.15 0.165% * 0.0253% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 11.96 +/- 0.56 0.018% * 0.0560% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.37 +/- 0.20 0.042% * 0.0235% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 14.21 +/- 0.50 0.006% * 0.0457% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 7 16.19 +/- 0.90 0.003% * 0.0864% (0.53 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 21.52 +/- 1.61 0.001% * 0.1128% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 7 25.31 +/- 3.18 0.000% * 0.1424% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 7 19.24 +/- 0.54 0.001% * 0.0288% (0.18 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 62.51 +/-12.08 0.000% * 0.1553% (0.95 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 66.38 +/-12.00 0.000% * 0.1372% (0.84 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 69.70 +/-12.75 0.000% * 0.1192% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.36, 5.16, 53.52 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 6.12, residual support = 191.1: O HB3 LEU 7 - HA LEU 7 2.33 +/- 0.02 99.766% * 98.0322% (0.97 6.12 191.08) = 99.999% kept HB2 LYS+ 20 - HA LEU 7 6.71 +/- 0.25 0.181% * 0.2535% (0.76 0.02 17.22) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.37 +/- 0.20 0.013% * 0.2262% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 7 9.18 +/- 0.21 0.027% * 0.0889% (0.27 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 13.54 +/- 0.78 0.003% * 0.2535% (0.76 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 7 12.02 +/- 0.33 0.005% * 0.1245% (0.38 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 13.73 +/- 0.89 0.003% * 0.1878% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 7 15.86 +/- 0.57 0.001% * 0.3288% (0.99 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 42.03 +/- 8.02 0.000% * 0.3288% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 69.02 +/-12.54 0.000% * 0.1245% (0.38 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 65.68 +/-11.91 0.000% * 0.0512% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 371 (0.86, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.86, support = 6.0, residual support = 186.1: T QD1 LEU 7 - HA LEU 7 3.69 +/- 0.25 78.456% * 84.3920% (0.87 6.12 191.08) = 97.368% kept QD1 ILE 9 - HA LEU 7 5.09 +/- 0.44 12.970% * 13.6804% (0.61 1.42 0.65) = 2.609% kept T QD1 LEU 68 - HA LEU 7 6.81 +/- 0.17 2.107% * 0.2756% (0.87 0.02 0.02) = 0.009% QD1 LEU 50 - HA LEU 7 7.25 +/- 0.26 1.407% * 0.3149% (0.99 0.02 0.02) = 0.007% QG2 ILE 79 - HA LEU 7 6.21 +/- 0.25 3.656% * 0.0707% (0.22 0.02 0.02) = 0.004% QG2 ILE 9 - HA LEU 7 8.08 +/- 0.13 0.747% * 0.1547% (0.49 0.02 0.65) = 0.002% QG2 THR 10 - HA LEU 7 9.18 +/- 0.21 0.346% * 0.2434% (0.77 0.02 0.02) = 0.001% QD2 LEU 37 - HA LEU 7 12.64 +/- 0.65 0.052% * 0.2933% (0.92 0.02 0.02) = 0.000% QG2 VAL 38 - HA LEU 7 10.04 +/- 0.38 0.204% * 0.0556% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 7 13.83 +/- 0.45 0.030% * 0.1424% (0.45 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 7 15.28 +/- 0.32 0.016% * 0.0792% (0.25 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 7 17.59 +/- 0.27 0.007% * 0.1672% (0.53 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 7 49.64 +/- 9.28 0.000% * 0.1306% (0.41 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.79, 5.16, 53.52 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 6.56, residual support = 191.1: T QD2 LEU 7 - HA LEU 7 2.12 +/- 0.22 99.953% * 99.4568% (0.97 6.56 191.08) = 100.000% kept QD2 LEU 28 - HA LEU 7 9.86 +/- 0.67 0.013% * 0.2901% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 7 9.18 +/- 0.21 0.017% * 0.1747% (0.56 0.02 0.02) = 0.000% QD2 LEU 61 - HA LEU 7 9.35 +/- 0.59 0.017% * 0.0784% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 6.47, residual support = 191.1: O T QD2 LEU 7 - HB3 LEU 7 2.46 +/- 0.17 99.694% * 99.3090% (0.47 6.47 191.08) = 99.999% kept T QD2 LEU 28 - HB3 LEU 7 8.01 +/- 0.61 0.097% * 0.3182% (0.49 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 LEU 7 7.63 +/- 0.63 0.142% * 0.1838% (0.28 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 7 8.46 +/- 0.23 0.067% * 0.1889% (0.29 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 378 (0.87, 1.36, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 6.0, residual support = 191.0: O T QD1 LEU 7 - HB3 LEU 7 2.97 +/- 0.25 84.666% * 98.0472% (0.48 6.00 191.08) = 99.968% kept QD1 ILE 9 - HB3 LEU 7 4.22 +/- 0.41 11.824% * 0.1518% (0.22 0.02 0.65) = 0.022% T QD1 LEU 68 - HB3 LEU 7 5.84 +/- 0.19 1.607% * 0.2459% (0.36 0.02 0.02) = 0.005% QD1 LEU 50 - HB3 LEU 7 6.29 +/- 0.35 1.122% * 0.3357% (0.49 0.02 0.02) = 0.005% QG2 ILE 9 - HB3 LEU 7 7.23 +/- 0.18 0.438% * 0.1155% (0.17 0.02 0.65) = 0.001% T QG2 THR 10 - HB3 LEU 7 8.46 +/- 0.23 0.177% * 0.2630% (0.39 0.02 0.02) = 0.001% QG2 VAL 38 - HB3 LEU 7 9.25 +/- 0.44 0.106% * 0.0942% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 7 11.60 +/- 0.67 0.028% * 0.2712% (0.40 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 7 12.49 +/- 0.51 0.017% * 0.1045% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 13.50 +/- 0.32 0.010% * 0.0523% (0.08 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 15.77 +/- 0.28 0.004% * 0.1271% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 48.98 +/- 8.83 0.000% * 0.1917% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 379 (0.87, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 6.29, residual support = 191.1: O T QD1 LEU 7 - HB2 LEU 7 2.15 +/- 0.07 91.905% * 98.3235% (0.49 6.30 191.08) = 99.989% kept QD1 ILE 9 - HB2 LEU 7 3.39 +/- 0.37 7.394% * 0.1183% (0.19 0.02 0.65) = 0.010% T QD1 LEU 68 - HB2 LEU 7 5.20 +/- 0.17 0.477% * 0.2039% (0.32 0.02 0.02) = 0.001% QD1 LEU 50 - HB2 LEU 7 7.37 +/- 0.39 0.060% * 0.3042% (0.48 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 7 6.66 +/- 0.25 0.108% * 0.0876% (0.14 0.02 0.65) = 0.000% QG2 THR 10 - HB2 LEU 7 8.96 +/- 0.17 0.018% * 0.2464% (0.39 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 7 8.51 +/- 0.42 0.026% * 0.1075% (0.17 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 7 10.44 +/- 0.66 0.008% * 0.2289% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 7 12.13 +/- 0.42 0.003% * 0.0786% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 15.72 +/- 0.26 0.001% * 0.0973% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 48.01 +/- 8.80 0.000% * 0.2039% (0.32 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.36, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 6.45, residual support = 191.1: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 99.767% * 98.3810% (0.49 6.45 191.08) = 100.000% kept HB2 LYS+ 20 - HB2 LEU 7 4.93 +/- 0.28 0.217% * 0.1618% (0.26 0.02 17.22) = 0.000% QG2 THR 10 - HB2 LEU 7 8.96 +/- 0.17 0.006% * 0.0786% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 7 10.78 +/- 0.25 0.002% * 0.2202% (0.36 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 7 11.38 +/- 0.76 0.001% * 0.2463% (0.40 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 11.14 +/- 0.74 0.002% * 0.1618% (0.26 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 7 9.38 +/- 0.34 0.004% * 0.0609% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 14.24 +/- 0.61 0.000% * 0.2668% (0.43 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 40.03 +/- 7.68 0.000% * 0.2668% (0.43 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 64.17 +/-11.30 0.000% * 0.0949% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 67.53 +/-11.88 0.000% * 0.0609% (0.10 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.492, support = 6.38, residual support = 191.1: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 88.201% * 52.8893% (0.49 6.45 191.08) = 89.566% kept O HG LEU 7 - HB3 LEU 7 2.56 +/- 0.34 11.770% * 46.1716% (0.49 5.70 191.08) = 10.434% kept HB VAL 73 - HB3 LEU 7 6.98 +/- 0.13 0.022% * 0.0255% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 10.76 +/- 0.62 0.002% * 0.0564% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 7 9.23 +/- 0.21 0.004% * 0.0237% (0.07 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 14.10 +/- 0.88 0.000% * 0.0870% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 12.75 +/- 0.54 0.001% * 0.0460% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 19.55 +/- 1.58 0.000% * 0.1136% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 7 23.61 +/- 3.07 0.000% * 0.1434% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 7 17.41 +/- 0.62 0.000% * 0.0290% (0.09 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 61.90 +/-11.58 0.000% * 0.1564% (0.47 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 65.80 +/-11.53 0.000% * 0.1381% (0.42 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 69.15 +/-12.27 0.000% * 0.1201% (0.36 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 383 (1.26, 1.06, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 5.9, residual support = 167.4: O T HG LEU 50 - HB3 LEU 50 2.99 +/- 0.03 79.186% * 83.1741% (0.87 5.91 172.64) = 96.284% kept HB3 LYS+ 58 - HB3 LEU 50 3.91 +/- 0.17 16.219% * 15.6243% (0.18 5.45 32.06) = 3.705% kept HG13 ILE 79 - HB3 LEU 50 5.36 +/- 0.56 3.039% * 0.1607% (0.50 0.02 8.12) = 0.007% HB3 LEU 61 - HB3 LEU 50 6.04 +/- 0.24 1.194% * 0.1607% (0.50 0.02 7.02) = 0.003% HG LEU 31 - HB3 LEU 50 8.05 +/- 0.48 0.219% * 0.2782% (0.86 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 50 9.88 +/- 0.52 0.063% * 0.1432% (0.44 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LEU 50 9.78 +/- 0.51 0.069% * 0.0708% (0.22 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 13.33 +/- 0.35 0.010% * 0.0438% (0.14 0.02 0.02) = 0.000% QG LYS+ 99 - HB3 LEU 50 22.45 +/- 2.23 0.001% * 0.1607% (0.50 0.02 0.02) = 0.000% QB ALA 116 - HB3 LEU 50 54.63 +/- 9.11 0.000% * 0.1836% (0.57 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 384 (0.86, 1.06, 46.40 ppm): 14 chemical-shift based assignments, quality = 0.861, support = 5.51, residual support = 172.6: O T QD1 LEU 50 - HB3 LEU 50 2.71 +/- 0.06 98.257% * 97.5174% (0.86 5.51 172.64) = 99.997% kept QD1 LEU 7 - HB3 LEU 50 7.24 +/- 0.81 0.368% * 0.3015% (0.73 0.02 0.02) = 0.001% QG2 ILE 79 - HB3 LEU 50 5.90 +/- 0.27 0.956% * 0.0900% (0.22 0.02 8.12) = 0.001% T QD1 LEU 68 - HB3 LEU 50 8.05 +/- 0.36 0.148% * 0.3237% (0.79 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 50 8.94 +/- 0.41 0.078% * 0.2335% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 9.88 +/- 0.52 0.044% * 0.2755% (0.67 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 50 10.89 +/- 0.39 0.024% * 0.1899% (0.46 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LEU 50 8.88 +/- 0.19 0.080% * 0.0557% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 50 11.30 +/- 0.25 0.019% * 0.1003% (0.24 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 50 13.33 +/- 0.25 0.007% * 0.2043% (0.50 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 50 14.65 +/- 0.73 0.004% * 0.3414% (0.83 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 50 13.42 +/- 0.40 0.007% * 0.1757% (0.43 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 LEU 50 12.85 +/- 0.39 0.009% * 0.0557% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 50 50.18 +/- 7.95 0.000% * 0.1355% (0.33 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 1.84, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.629, support = 5.86, residual support = 125.2: O T HG LEU 50 - HB2 LEU 50 2.67 +/- 0.05 27.063% * 83.1225% (0.86 5.99 172.64) = 66.280% kept T HB3 LYS+ 58 - HB2 LEU 50 2.26 +/- 0.17 72.671% * 15.7483% (0.17 5.60 32.06) = 33.719% kept HG13 ILE 79 - HB2 LEU 50 6.30 +/- 0.43 0.181% * 0.1490% (0.46 0.02 8.12) = 0.001% HB3 LEU 61 - HB2 LEU 50 7.47 +/- 0.22 0.057% * 0.1718% (0.53 0.02 7.02) = 0.000% HG LEU 31 - HB2 LEU 50 9.58 +/- 0.49 0.013% * 0.2807% (0.87 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.10 +/- 0.56 0.010% * 0.1438% (0.45 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LEU 50 11.31 +/- 0.47 0.005% * 0.0631% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 50 23.85 +/- 2.24 0.000% * 0.1490% (0.46 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 50 55.63 +/- 9.36 0.000% * 0.1718% (0.53 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 386 (0.86, 1.84, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.87, support = 5.54, residual support = 172.6: O T QD1 LEU 50 - HB2 LEU 50 2.04 +/- 0.06 99.860% * 97.6710% (0.87 5.54 172.64) = 100.000% kept QD1 LEU 7 - HB2 LEU 50 7.94 +/- 0.74 0.036% * 0.3084% (0.76 0.02 0.02) = 0.000% T QG2 ILE 79 - HB2 LEU 50 7.00 +/- 0.20 0.064% * 0.0792% (0.20 0.02 8.12) = 0.000% T QD1 LEU 68 - HB2 LEU 50 8.98 +/- 0.33 0.014% * 0.3084% (0.76 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.10 +/- 0.56 0.007% * 0.2724% (0.67 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 50 9.75 +/- 0.48 0.009% * 0.2157% (0.53 0.02 0.02) = 0.000% T QG2 ILE 9 - HB2 LEU 50 11.71 +/- 0.38 0.003% * 0.1731% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 12.33 +/- 0.26 0.002% * 0.0887% (0.22 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 50 14.40 +/- 0.28 0.001% * 0.1871% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 50 15.88 +/- 0.72 0.000% * 0.3282% (0.81 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 50 14.42 +/- 0.38 0.001% * 0.1594% (0.39 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 13.74 +/- 0.35 0.001% * 0.0623% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 51.22 +/- 8.16 0.000% * 0.1462% (0.36 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.62, residual support = 172.6: O T HA LEU 50 - HB2 LEU 50 2.98 +/- 0.02 99.947% * 99.7190% (0.86 5.62 172.64) = 100.000% kept T HA ALA 81 - HB2 LEU 50 10.71 +/- 0.25 0.047% * 0.1906% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB2 LEU 50 14.81 +/- 0.27 0.007% * 0.0903% (0.22 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 6.49, residual support = 191.1: O T HA LEU 7 - HB2 LEU 7 3.00 +/- 0.01 99.938% * 99.8133% (0.50 6.49 191.08) = 100.000% kept HA PHE 51 - HB2 LEU 7 10.28 +/- 0.21 0.062% * 0.1867% (0.30 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 6.12, residual support = 191.1: O T HA LEU 7 - HB3 LEU 7 2.33 +/- 0.02 99.960% * 99.8381% (0.49 6.12 191.08) = 100.000% kept HA PHE 51 - HB3 LEU 7 8.61 +/- 0.18 0.040% * 0.1619% (0.24 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.58, residual support = 172.6: O T HA LEU 50 - HB3 LEU 50 2.66 +/- 0.04 99.945% * 99.7170% (0.86 5.58 172.64) = 100.000% kept T HA ALA 81 - HB3 LEU 50 9.48 +/- 0.24 0.049% * 0.1920% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB3 LEU 50 13.73 +/- 0.31 0.005% * 0.0910% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 5.62, residual support = 172.6: O T HB2 LEU 50 - HA LEU 50 2.98 +/- 0.02 95.383% * 98.1391% (0.96 5.62 172.64) = 99.993% kept HB2 LYS+ 58 - HA LEU 50 5.10 +/- 0.33 4.057% * 0.1359% (0.37 0.02 32.06) = 0.006% QB LYS+ 32 - HA LEU 50 9.73 +/- 0.34 0.080% * 0.2768% (0.76 0.02 0.02) = 0.000% QB GLU- 60 - HA LEU 50 8.02 +/- 0.30 0.258% * 0.0634% (0.17 0.02 0.02) = 0.000% HG LEU 35 - HA LEU 50 9.80 +/- 0.88 0.089% * 0.1763% (0.48 0.02 0.02) = 0.000% T HB VAL 82 - HA LEU 50 11.15 +/- 0.41 0.036% * 0.2768% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LEU 50 11.89 +/- 0.83 0.027% * 0.3248% (0.89 0.02 0.02) = 0.000% HB2 LEU 35 - HA LEU 50 11.02 +/- 0.37 0.038% * 0.1763% (0.48 0.02 0.02) = 0.000% HG3 PRO 17 - HA LEU 50 14.30 +/- 1.42 0.009% * 0.2630% (0.72 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 50 12.94 +/- 0.62 0.015% * 0.1118% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 14.09 +/- 0.25 0.009% * 0.0559% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.26, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 5.43, residual support = 172.6: O T HG LEU 50 - HA LEU 50 2.43 +/- 0.09 90.866% * 98.3778% (0.98 5.43 172.64) = 99.985% kept HG13 ILE 79 - HA LEU 50 4.08 +/- 0.35 4.995% * 0.2070% (0.56 0.02 8.12) = 0.012% HB3 LYS+ 58 - HA LEU 50 4.14 +/- 0.12 3.882% * 0.0739% (0.20 0.02 32.06) = 0.003% HG LEU 31 - HA LEU 50 7.97 +/- 0.39 0.078% * 0.3585% (0.97 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 50 7.91 +/- 0.52 0.087% * 0.1846% (0.50 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 50 8.15 +/- 0.27 0.066% * 0.2070% (0.56 0.02 7.02) = 0.000% HB3 LEU 31 - HA LEU 50 9.93 +/- 0.41 0.021% * 0.0912% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 50 12.43 +/- 0.24 0.005% * 0.0564% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 50 23.52 +/- 2.34 0.000% * 0.2070% (0.56 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 54.90 +/- 9.42 0.000% * 0.2366% (0.64 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.58, residual support = 172.6: O T HB3 LEU 50 - HA LEU 50 2.66 +/- 0.04 99.581% * 99.1026% (0.96 5.58 172.64) = 99.999% kept QG2 THR 10 - HA LEU 50 7.91 +/- 0.52 0.154% * 0.3627% (0.98 0.02 0.02) = 0.001% QD2 LEU 71 - HA LEU 50 8.38 +/- 0.22 0.105% * 0.3555% (0.96 0.02 0.02) = 0.000% T QB ALA 81 - HA LEU 50 7.79 +/- 0.31 0.161% * 0.1793% (0.48 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.87, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.973, support = 5.13, residual support = 172.6: T QD1 LEU 50 - HA LEU 50 3.76 +/- 0.04 91.241% * 97.8722% (0.97 5.13 172.64) = 99.971% kept QD1 LEU 7 - HA LEU 50 6.57 +/- 0.76 4.388% * 0.3817% (0.97 0.02 0.02) = 0.019% QG2 THR 10 - HA LEU 50 7.91 +/- 0.52 1.152% * 0.3034% (0.77 0.02 0.02) = 0.004% QD1 ILE 9 - HA LEU 50 7.42 +/- 0.46 1.642% * 0.1601% (0.41 0.02 0.02) = 0.003% T QD1 LEU 68 - HA LEU 50 8.20 +/- 0.26 0.870% * 0.2675% (0.68 0.02 0.02) = 0.003% T QG2 ILE 9 - HA LEU 50 9.26 +/- 0.38 0.429% * 0.1202% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 50 11.33 +/- 0.34 0.124% * 0.1202% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 50 13.85 +/- 0.69 0.038% * 0.2976% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 50 12.37 +/- 0.38 0.073% * 0.1083% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 50 13.49 +/- 0.24 0.043% * 0.1328% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 50 50.48 +/- 8.26 0.000% * 0.2362% (0.60 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 398 (0.79, 0.79, 25.04 ppm): 1 diagonal assignment: * QD2 LEU 7 - QD2 LEU 7 (1.00) kept Peak 399 (0.79, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 6.94, residual support = 191.1: O T QD2 LEU 7 - HB2 LEU 7 3.18 +/- 0.02 98.947% * 99.4314% (0.50 6.94 191.08) = 99.998% kept T QD2 LEU 28 - HB2 LEU 7 7.86 +/- 0.62 0.491% * 0.2866% (0.50 0.02 0.02) = 0.001% QD2 LEU 61 - HB2 LEU 7 8.27 +/- 0.65 0.361% * 0.1181% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 7 8.96 +/- 0.17 0.201% * 0.1638% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.71, 0.84, 59.34 ppm): 14 chemical-shift based assignments, quality = 0.213, support = 4.8, residual support = 134.7: T QD1 ILE 79 - QG2 ILE 79 2.21 +/- 0.17 22.907% * 66.0915% (0.26 6.17 244.02) = 54.678% kept QD2 LEU 35 - QG2 ILE 9 1.88 +/- 0.39 64.523% * 19.4292% (0.15 3.15 2.82) = 45.275% kept T QG2 THR 10 - QG2 ILE 79 5.78 +/- 0.29 0.070% * 10.2493% (0.09 2.71 14.32) = 0.026% QD2 LEU 35 - QG2 ILE 79 2.66 +/- 0.44 11.927% * 0.0383% (0.05 0.02 0.02) = 0.016% QG2 VAL 73 - QG2 ILE 79 4.66 +/- 0.30 0.278% * 0.2108% (0.26 0.02 0.14) = 0.002% T QG2 THR 10 - QG2 ILE 9 4.86 +/- 0.18 0.194% * 0.2439% (0.30 0.02 55.08) = 0.002% T QD1 ILE 79 - QG2 ILE 9 6.64 +/- 0.34 0.027% * 0.6900% (0.85 0.02 9.34) = 0.001% QG1 VAL 82 - QG2 ILE 9 7.07 +/- 0.60 0.022% * 0.4269% (0.53 0.02 0.02) = 0.000% QG2 VAL 73 - QG2 ILE 9 8.37 +/- 0.34 0.007% * 0.6793% (0.84 0.02 0.02) = 0.000% QG1 VAL 82 - QG2 ILE 79 6.44 +/- 0.35 0.034% * 0.1325% (0.16 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 79 8.52 +/- 0.35 0.007% * 0.2141% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 9 11.24 +/- 0.46 0.001% * 0.6900% (0.85 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 9 12.13 +/- 0.34 0.001% * 0.6900% (0.85 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 79 10.76 +/- 0.18 0.002% * 0.2141% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 405 (1.45, 0.84, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 4.87, residual support = 136.3: O T HG13 ILE 9 - QG2 ILE 9 2.31 +/- 0.40 47.081% * 78.8197% (0.80 4.58 108.11) = 79.249% kept O T HG12 ILE 79 - QG2 ILE 79 2.22 +/- 0.05 49.398% * 19.6625% (0.15 6.00 244.02) = 20.743% kept T HG13 ILE 9 - QG2 ILE 79 4.14 +/- 0.74 2.977% * 0.1068% (0.25 0.02 9.34) = 0.007% T HG2 ARG+ 78 - QG2 ILE 79 5.52 +/- 0.69 0.270% * 0.1134% (0.26 0.02 73.82) = 0.001% T HG2 ARG+ 78 - QG2 ILE 9 6.75 +/- 0.85 0.080% * 0.3655% (0.85 0.02 0.02) = 0.001% QB ALA 13 - QG2 ILE 9 6.30 +/- 0.43 0.107% * 0.1037% (0.24 0.02 0.02) = 0.000% T HG12 ILE 79 - QG2 ILE 9 7.14 +/- 0.41 0.049% * 0.2111% (0.49 0.02 9.34) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 8.28 +/- 0.21 0.019% * 0.1157% (0.27 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.55 +/- 0.37 0.002% * 0.3727% (0.87 0.02 0.02) = 0.000% QB ALA 13 - QG2 ILE 79 8.90 +/- 0.24 0.012% * 0.0322% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 79 10.42 +/- 0.57 0.005% * 0.0229% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 9 14.56 +/- 0.54 0.001% * 0.0738% (0.17 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.49, 0.84, 59.34 ppm): 16 chemical-shift based assignments, quality = 0.506, support = 4.69, residual support = 148.6: O HG12 ILE 9 - QG2 ILE 9 2.76 +/- 0.23 22.553% * 86.1674% (0.69 4.13 108.11) = 70.214% kept O T HG12 ILE 79 - QG2 ILE 79 2.22 +/- 0.05 76.343% * 10.7966% (0.06 6.00 244.02) = 29.781% kept HG12 ILE 9 - QG2 ILE 79 5.07 +/- 0.57 0.715% * 0.1294% (0.22 0.02 9.34) = 0.003% T HB3 ARG+ 47 - QG2 ILE 79 7.09 +/- 0.42 0.078% * 0.1529% (0.25 0.02 0.02) = 0.000% T HB3 ARG+ 47 - QG2 ILE 9 9.07 +/- 0.77 0.019% * 0.4925% (0.82 0.02 0.02) = 0.000% T HG12 ILE 79 - QG2 ILE 9 7.14 +/- 0.41 0.077% * 0.1159% (0.19 0.02 9.34) = 0.000% QG LYS+ 33 - QG2 ILE 9 9.46 +/- 0.39 0.013% * 0.5161% (0.86 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 ILE 79 6.91 +/- 0.43 0.098% * 0.0551% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.54 +/- 0.30 0.013% * 0.3781% (0.63 0.02 0.94) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 8.28 +/- 0.21 0.029% * 0.1472% (0.25 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 79 9.14 +/- 0.20 0.016% * 0.1602% (0.27 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 ILE 9 9.43 +/- 0.39 0.014% * 0.1776% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 9.57 +/- 0.30 0.012% * 0.1173% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.55 +/- 0.37 0.002% * 0.4741% (0.79 0.02 0.02) = 0.000% QD LYS+ 21 - QG2 ILE 9 10.36 +/- 0.41 0.008% * 0.0912% (0.15 0.02 0.94) = 0.000% QD LYS+ 21 - QG2 ILE 79 10.00 +/- 0.57 0.010% * 0.0283% (0.05 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 407 (2.01, 0.84, 59.34 ppm): 30 chemical-shift based assignments, quality = 0.578, support = 4.86, residual support = 110.2: O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.01 31.010% * 54.4315% (0.75 5.06 108.11) = 53.028% kept T QB MET 18 - QG2 ILE 9 2.11 +/- 0.36 38.055% * 24.6024% (0.49 3.50 34.16) = 29.413% kept O T HB ILE 79 - QG2 ILE 79 2.11 +/- 0.01 30.513% * 18.3161% (0.20 6.55 244.02) = 17.558% kept T HB ILE 79 - QG2 ILE 9 5.54 +/- 0.36 0.106% * 0.1803% (0.63 0.02 9.34) = 0.001% HB3 LYS+ 34 - QG2 ILE 9 6.74 +/- 0.66 0.035% * 0.2396% (0.84 0.02 0.02) = 0.000% T HB ILE 9 - QG2 ILE 79 5.60 +/- 0.42 0.102% * 0.0668% (0.23 0.02 9.34) = 0.000% HG3 MET 46 - QG2 ILE 9 7.67 +/- 0.45 0.015% * 0.2461% (0.86 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 7.38 +/- 0.29 0.016% * 0.1506% (0.53 0.02 0.02) = 0.000% T QB MET 18 - QG2 ILE 79 6.28 +/- 0.33 0.047% * 0.0436% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.33 +/- 0.42 0.018% * 0.0744% (0.26 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 79 7.67 +/- 0.47 0.015% * 0.0755% (0.26 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 79 7.85 +/- 0.47 0.013% * 0.0764% (0.27 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 9 7.97 +/- 0.49 0.011% * 0.0336% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 7.02 +/- 0.25 0.023% * 0.0152% (0.05 0.02 4.13) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.41 +/- 0.40 0.008% * 0.0375% (0.13 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 11.97 +/- 0.63 0.001% * 0.2433% (0.85 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.37 +/- 0.56 0.004% * 0.0467% (0.16 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 11.61 +/- 0.58 0.001% * 0.1208% (0.42 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.83 +/- 0.46 0.002% * 0.0491% (0.17 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 16.04 +/- 2.26 0.000% * 0.0847% (0.30 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 13.18 +/- 1.77 0.001% * 0.0263% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 79 11.11 +/- 0.75 0.002% * 0.0104% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 18.68 +/- 2.29 0.000% * 0.1803% (0.63 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.63 +/- 2.13 0.000% * 0.0560% (0.20 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 22.64 +/- 2.98 0.000% * 0.1897% (0.66 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 19.10 +/- 1.80 0.000% * 0.1021% (0.36 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.90 +/- 1.66 0.000% * 0.0317% (0.11 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 21.31 +/- 2.77 0.000% * 0.0589% (0.21 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 46.81 +/- 9.44 0.000% * 0.1606% (0.56 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 46.97 +/- 8.43 0.000% * 0.0498% (0.17 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 408 (5.53, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.762, support = 4.98, residual support = 105.2: O T HA ILE 9 - QG2 ILE 9 2.50 +/- 0.16 82.346% * 87.6518% (0.78 5.06 108.11) = 97.068% kept T HA ILE 9 - QG2 ILE 79 3.33 +/- 0.34 17.654% * 12.3482% (0.24 2.30 9.34) = 2.932% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.11, residual support = 227.8: T QD2 LEU 31 - HA LEU 31 2.25 +/- 0.24 100.000% *100.0000% (0.82 6.11 227.85) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 6.27, residual support = 227.8: T QD1 LEU 31 - HA LEU 31 3.60 +/- 0.20 94.656% * 99.4240% (0.94 6.27 227.85) = 99.984% kept QD1 ILE 48 - HA LEU 31 6.20 +/- 0.50 4.357% * 0.3287% (0.98 0.02 0.02) = 0.015% QG1 VAL 4 - HA LEU 31 8.31 +/- 0.25 0.671% * 0.1234% (0.37 0.02 0.02) = 0.001% QB ALA 24 - HA LEU 31 9.76 +/- 0.24 0.255% * 0.0507% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 12.41 +/- 0.41 0.061% * 0.0733% (0.22 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 1 structures by 0.04 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.534, support = 5.98, residual support = 227.8: O T HB3 LEU 31 - HA LEU 31 2.32 +/- 0.17 93.998% * 40.2413% (0.51 5.98 227.85) = 91.659% kept O T HG LEU 31 - HA LEU 31 3.77 +/- 0.17 5.888% * 58.4533% (0.75 5.98 227.85) = 8.340% kept HG13 ILE 79 - HA LEU 31 8.17 +/- 0.41 0.056% * 0.2219% (0.85 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 31 8.98 +/- 0.61 0.030% * 0.0960% (0.37 0.02 0.02) = 0.000% HG LEU 50 - HA LEU 31 11.92 +/- 0.44 0.006% * 0.2362% (0.90 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 31 10.24 +/- 0.55 0.015% * 0.0711% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 12.41 +/- 0.41 0.004% * 0.1234% (0.47 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 31 16.79 +/- 3.01 0.001% * 0.2219% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 31 15.18 +/- 0.48 0.001% * 0.0591% (0.23 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 17.38 +/- 1.12 0.001% * 0.0395% (0.15 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 31 48.61 +/- 8.40 0.000% * 0.2362% (0.90 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 6.31, residual support = 227.8: O T HB2 LEU 31 - HA LEU 31 2.93 +/- 0.12 99.217% * 98.3939% (0.82 6.31 227.85) = 99.999% kept HB VAL 38 - HA LEU 31 9.03 +/- 0.26 0.122% * 0.3117% (0.82 0.02 0.02) = 0.000% HB VAL 43 - HA LEU 31 8.08 +/- 0.50 0.248% * 0.1400% (0.37 0.02 0.02) = 0.000% HB ILE 79 - HA LEU 31 7.71 +/- 0.34 0.318% * 0.0576% (0.15 0.02 0.02) = 0.000% QB MET 18 - HA LEU 31 10.57 +/- 0.33 0.047% * 0.0930% (0.24 0.02 0.02) = 0.000% QG MET 96 - HA LEU 31 13.25 +/- 2.33 0.023% * 0.1673% (0.44 0.02 0.02) = 0.000% HG3 GLN 49 - HA LEU 31 14.21 +/- 0.54 0.008% * 0.2414% (0.63 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 15.80 +/- 2.09 0.006% * 0.1400% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 16.15 +/- 2.81 0.009% * 0.0576% (0.15 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 31 21.37 +/- 0.44 0.001% * 0.3237% (0.85 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 52.01 +/- 9.46 0.000% * 0.0738% (0.19 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.09, residual support = 227.8: O T QD2 LEU 31 - HB3 LEU 31 2.52 +/- 0.20 100.000% *100.0000% (0.31 6.09 227.85) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 417 (0.65, 1.29, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.313, support = 6.24, residual support = 227.8: O T QD1 LEU 31 - HB3 LEU 31 2.97 +/- 0.36 98.113% * 99.4912% (0.31 6.24 227.85) = 99.995% kept T QD1 ILE 48 - HB3 LEU 31 6.18 +/- 0.60 1.507% * 0.3247% (0.32 0.02 0.02) = 0.005% T QG1 VAL 4 - HB3 LEU 31 7.98 +/- 0.52 0.357% * 0.1110% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 31 12.31 +/- 0.37 0.023% * 0.0731% (0.07 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.98, residual support = 227.8: O T HA LEU 31 - HB3 LEU 31 2.32 +/- 0.17 99.788% * 99.3398% (0.31 5.98 227.85) = 100.000% kept HA1 GLY 64 - HB3 LEU 31 7.17 +/- 0.63 0.212% * 0.1272% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 31 19.21 +/- 0.67 0.000% * 0.0594% (0.06 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 31 23.50 +/- 3.77 0.000% * 0.0755% (0.07 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 31 38.16 +/- 7.43 0.000% * 0.1520% (0.14 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 45.22 +/- 8.88 0.000% * 0.2462% (0.23 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.31, residual support = 227.8: O T HA LEU 31 - HB2 LEU 31 2.93 +/- 0.12 98.259% * 99.1887% (0.31 6.31 227.85) = 99.997% kept T HA1 GLY 64 - HB2 LEU 31 5.87 +/- 0.41 1.739% * 0.1944% (0.19 0.02 0.02) = 0.003% QB SER 103 - HB2 LEU 31 23.07 +/- 3.32 0.001% * 0.1318% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 31 19.74 +/- 0.60 0.001% * 0.1093% (0.11 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 31 45.22 +/- 8.47 0.000% * 0.2959% (0.30 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 38.02 +/- 6.96 0.000% * 0.0799% (0.08 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.29, 2.06, 40.90 ppm): 12 chemical-shift based assignments, quality = 0.32, support = 6.28, residual support = 227.8: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 89.302% * 98.0204% (0.32 6.28 227.85) = 99.993% kept O T HG LEU 31 - HB2 LEU 31 2.51 +/- 0.09 10.545% * 0.0547% (0.06 0.02 227.85) = 0.007% HG12 ILE 48 - HB2 LEU 31 5.61 +/- 0.87 0.126% * 0.2144% (0.22 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LEU 31 7.15 +/- 0.21 0.020% * 0.2607% (0.27 0.02 0.02) = 0.000% QG LYS+ 21 - HB2 LEU 31 10.22 +/- 0.55 0.002% * 0.3012% (0.31 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 31 10.20 +/- 0.31 0.002% * 0.0963% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 12.26 +/- 0.40 0.001% * 0.1360% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 11.80 +/- 0.54 0.001% * 0.0963% (0.10 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 16.50 +/- 2.76 0.000% * 0.2607% (0.27 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 15.45 +/- 1.34 0.000% * 0.2266% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 31 13.16 +/- 0.39 0.001% * 0.0942% (0.10 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 31 49.45 +/- 8.21 0.000% * 0.2385% (0.24 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 421 (0.65, 2.06, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.313, support = 6.59, residual support = 227.8: O T QD1 LEU 31 - HB2 LEU 31 2.28 +/- 0.22 99.182% * 99.5180% (0.31 6.59 227.85) = 99.998% kept QD1 ILE 48 - HB2 LEU 31 5.40 +/- 0.67 0.780% * 0.3076% (0.32 0.02 0.02) = 0.002% QG1 VAL 4 - HB2 LEU 31 9.25 +/- 0.43 0.033% * 0.1052% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 12.26 +/- 0.40 0.005% * 0.0693% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.36, residual support = 227.8: O T QD2 LEU 31 - HB2 LEU 31 3.17 +/- 0.13 100.000% *100.0000% (0.31 6.36 227.85) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (1.00) kept Peak 424 (0.66, 1.26, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 6.24, residual support = 227.8: O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.01 97.800% * 99.5246% (1.00 6.24 227.85) = 99.993% kept QD1 ILE 48 - HG LEU 31 4.84 +/- 0.89 2.172% * 0.3135% (0.98 0.02 0.02) = 0.007% QG1 VAL 4 - HG LEU 31 8.73 +/- 0.79 0.022% * 0.0889% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 31 10.66 +/- 0.36 0.006% * 0.0731% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.09, residual support = 227.8: O T QD2 LEU 31 - HG LEU 31 2.10 +/- 0.02 100.000% *100.0000% (0.96 6.09 227.85) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 6.28, residual support = 227.8: O T HB2 LEU 31 - HG LEU 31 2.51 +/- 0.09 99.862% * 98.7024% (0.92 6.28 227.85) = 100.000% kept HB VAL 38 - HG LEU 31 9.79 +/- 0.60 0.033% * 0.3143% (0.92 0.02 0.02) = 0.000% HB VAL 43 - HG LEU 31 9.30 +/- 1.16 0.059% * 0.1657% (0.49 0.02 0.02) = 0.000% HG3 GLN 49 - HG LEU 31 11.03 +/- 0.57 0.015% * 0.1791% (0.53 0.02 0.02) = 0.000% QB MET 18 - HG LEU 31 10.29 +/- 0.35 0.022% * 0.0596% (0.18 0.02 0.02) = 0.000% QG MET 96 - HG LEU 31 13.64 +/- 2.15 0.007% * 0.1161% (0.34 0.02 0.02) = 0.000% HB2 GLN 56 - HG LEU 31 17.86 +/- 0.34 0.001% * 0.3220% (0.95 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 31 16.43 +/- 1.81 0.002% * 0.0947% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 31 54.22 +/- 9.67 0.000% * 0.0461% (0.14 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.98, residual support = 227.8: O T HA LEU 31 - HG LEU 31 3.77 +/- 0.17 98.458% * 99.1882% (0.99 5.98 227.85) = 99.997% kept HA1 GLY 64 - HG LEU 31 7.67 +/- 0.42 1.529% * 0.1895% (0.57 0.02 0.02) = 0.003% HD2 PRO 17 - HG LEU 31 17.74 +/- 0.66 0.010% * 0.1033% (0.31 0.02 0.02) = 0.000% QB SER 103 - HG LEU 31 24.60 +/- 3.37 0.002% * 0.1256% (0.38 0.02 0.02) = 0.000% HA2 GLY 108 - HG LEU 31 39.44 +/- 7.32 0.000% * 0.0931% (0.28 0.02 0.02) = 0.000% QB SER 113 - HG LEU 31 46.28 +/- 8.95 0.000% * 0.3002% (0.90 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.66, 0.66, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 429 (0.33, 0.66, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.38, residual support = 227.8: O T QD2 LEU 31 - QD1 LEU 31 2.04 +/- 0.05 100.000% *100.0000% (0.92 6.38 227.85) = 100.000% kept Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 430 (1.26, 0.66, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 6.24, residual support = 227.8: O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.01 84.257% * 85.7333% (1.00 6.24 227.85) = 97.460% kept O T HB3 LEU 31 - QD1 LEU 31 2.97 +/- 0.36 14.184% * 13.2577% (0.15 6.24 227.85) = 2.537% kept HG13 ILE 79 - QD1 LEU 31 4.43 +/- 0.48 1.215% * 0.1133% (0.41 0.02 0.02) = 0.002% HB3 LEU 61 - QD1 LEU 31 5.82 +/- 0.66 0.249% * 0.2000% (0.73 0.02 0.02) = 0.001% HG LEU 50 - QD1 LEU 31 7.17 +/- 0.62 0.060% * 0.2543% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 31 8.33 +/- 0.40 0.023% * 0.1421% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 31 9.50 +/- 0.61 0.011% * 0.0519% (0.19 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 31 14.88 +/- 2.06 0.001% * 0.1133% (0.41 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 31 42.11 +/- 7.06 0.000% * 0.1341% (0.49 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 431 (2.06, 0.66, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.59, residual support = 227.8: O T HB2 LEU 31 - QD1 LEU 31 2.28 +/- 0.22 97.538% * 98.9290% (0.99 6.59 227.85) = 99.998% kept HB2 LEU 28 - QD1 LEU 31 4.55 +/- 0.57 2.059% * 0.0468% (0.15 0.02 28.79) = 0.001% HB VAL 43 - QD1 LEU 31 6.70 +/- 1.00 0.232% * 0.2427% (0.80 0.02 0.02) = 0.001% HB VAL 38 - QD1 LEU 31 7.55 +/- 0.69 0.097% * 0.3004% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - QD1 LEU 31 8.32 +/- 0.45 0.053% * 0.0756% (0.25 0.02 0.02) = 0.000% QG MET 96 - QD1 LEU 31 10.75 +/- 1.75 0.018% * 0.0410% (0.14 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 31 14.59 +/- 0.54 0.002% * 0.2971% (0.98 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 31 15.06 +/- 0.80 0.001% * 0.0675% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 432 (3.82, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.27, residual support = 227.8: T HA LEU 31 - QD1 LEU 31 3.60 +/- 0.20 94.560% * 99.1829% (0.98 6.27 227.85) = 99.989% kept HA1 GLY 64 - QD1 LEU 31 5.96 +/- 0.46 5.413% * 0.1958% (0.61 0.02 0.02) = 0.011% HD2 PRO 17 - QD1 LEU 31 14.61 +/- 0.61 0.022% * 0.1101% (0.34 0.02 0.02) = 0.000% QB SER 103 - QD1 LEU 31 20.41 +/- 2.52 0.005% * 0.1327% (0.41 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 31 38.68 +/- 7.25 0.000% * 0.2980% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - QD1 LEU 31 32.96 +/- 5.93 0.001% * 0.0805% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.38, residual support = 227.8: O T QD1 LEU 31 - QD2 LEU 31 2.04 +/- 0.05 97.429% * 99.3738% (0.92 6.38 227.85) = 99.991% kept QD1 ILE 48 - QD2 LEU 31 4.09 +/- 0.50 2.443% * 0.3343% (0.99 0.02 0.02) = 0.008% QG1 VAL 4 - QD2 LEU 31 6.73 +/- 0.42 0.082% * 0.1512% (0.45 0.02 0.02) = 0.000% QB ALA 24 - QD2 LEU 31 8.12 +/- 0.36 0.025% * 0.0668% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 8.35 +/- 0.35 0.021% * 0.0739% (0.22 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 435 (1.26, 0.33, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 6.09, residual support = 227.8: O T HG LEU 31 - QD2 LEU 31 2.10 +/- 0.02 72.607% * 80.7936% (0.99 6.09 227.85) = 92.486% kept O T HB3 LEU 31 - QD2 LEU 31 2.52 +/- 0.20 26.254% * 18.1481% (0.22 6.09 227.85) = 7.512% kept HG13 ILE 79 - QD2 LEU 31 4.38 +/- 0.46 1.063% * 0.1409% (0.53 0.02 0.02) = 0.002% HG LEU 50 - QD2 LEU 31 7.86 +/- 0.44 0.028% * 0.2625% (0.98 0.02 0.02) = 0.000% HB3 LEU 61 - QD2 LEU 31 8.13 +/- 0.54 0.024% * 0.1624% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 8.35 +/- 0.35 0.019% * 0.1359% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 31 10.64 +/- 0.48 0.005% * 0.0532% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 31 15.68 +/- 2.35 0.001% * 0.1409% (0.53 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 41.65 +/- 7.41 0.000% * 0.1624% (0.61 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.36, residual support = 227.8: O T HB2 LEU 31 - QD2 LEU 31 3.17 +/- 0.13 96.984% * 98.8052% (0.95 6.36 227.85) = 99.994% kept HB VAL 38 - QD2 LEU 31 6.54 +/- 0.29 1.342% * 0.3108% (0.95 0.02 0.02) = 0.004% HB VAL 43 - QD2 LEU 31 7.31 +/- 0.60 0.740% * 0.1729% (0.53 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 31 7.17 +/- 0.29 0.760% * 0.0507% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - QD2 LEU 31 10.06 +/- 0.50 0.103% * 0.1599% (0.49 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 31 12.30 +/- 1.88 0.051% * 0.1014% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 31 15.51 +/- 0.47 0.007% * 0.3171% (0.97 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 31 14.73 +/- 1.66 0.013% * 0.0819% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.11, residual support = 227.8: T HA LEU 31 - QD2 LEU 31 2.25 +/- 0.24 99.934% * 99.1622% (0.98 6.11 227.85) = 100.000% kept HA1 GLY 64 - QD2 LEU 31 7.88 +/- 0.27 0.063% * 0.2008% (0.61 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 31 13.53 +/- 0.50 0.003% * 0.1129% (0.34 0.02 0.02) = 0.000% QB SER 103 - QD2 LEU 31 20.62 +/- 2.93 0.000% * 0.1361% (0.41 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 38.24 +/- 7.71 0.000% * 0.3055% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 32.64 +/- 6.46 0.000% * 0.0825% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) kept Peak 439 (0.60, 4.27, 55.46 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 6.31, residual support = 240.9: T QD1 LEU 35 - HA LEU 35 3.31 +/- 0.69 93.466% * 98.9451% (0.68 6.31 240.98) = 99.985% kept QD2 LEU 68 - HA LEU 71 5.90 +/- 0.31 5.212% * 0.2405% (0.52 0.02 44.88) = 0.014% QD2 LEU 68 - HA LEU 35 9.94 +/- 0.44 0.206% * 0.2719% (0.59 0.02 0.02) = 0.001% T QB ALA 24 - HA LEU 71 8.28 +/- 0.12 0.581% * 0.0856% (0.19 0.02 0.02) = 0.001% T QD1 LEU 35 - HA LEU 71 11.32 +/- 0.53 0.108% * 0.2772% (0.60 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 8.93 +/- 0.59 0.395% * 0.0441% (0.10 0.02 4.36) = 0.000% QB ALA 24 - HA LEU 35 14.73 +/- 0.26 0.018% * 0.0967% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.78 +/- 0.41 0.013% * 0.0390% (0.08 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.546, support = 6.4, residual support = 241.0: T QD2 LEU 35 - HA LEU 35 2.22 +/- 0.24 92.199% * 97.6943% (0.55 6.40 240.98) = 99.992% kept QD1 LEU 61 - HA LEU 71 3.82 +/- 0.97 7.365% * 0.0841% (0.15 0.02 0.27) = 0.007% QG2 ILE 48 - HA LEU 35 7.27 +/- 0.28 0.088% * 0.2768% (0.50 0.02 0.02) = 0.000% QG2 VAL 73 - HA LEU 71 6.82 +/- 0.08 0.127% * 0.1150% (0.21 0.02 5.17) = 0.000% QG2 ILE 48 - HA LEU 71 7.79 +/- 0.25 0.057% * 0.2448% (0.44 0.02 0.02) = 0.000% QD1 ILE 79 - HA LEU 71 7.48 +/- 0.23 0.073% * 0.1265% (0.23 0.02 0.02) = 0.000% QD1 ILE 79 - HA LEU 35 8.46 +/- 0.36 0.035% * 0.1431% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 8.93 +/- 0.59 0.027% * 0.1492% (0.27 0.02 4.36) = 0.000% QG2 VAL 73 - HA LEU 35 10.22 +/- 0.36 0.011% * 0.1300% (0.23 0.02 0.02) = 0.000% T QD2 LEU 35 - HA LEU 71 13.23 +/- 0.48 0.003% * 0.2700% (0.48 0.02 0.02) = 0.000% QD1 LEU 61 - HA LEU 35 11.92 +/- 1.36 0.007% * 0.0951% (0.17 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 71 12.38 +/- 0.50 0.004% * 0.1265% (0.23 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.71 +/- 0.14 0.002% * 0.1265% (0.23 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 35 14.21 +/- 0.28 0.002% * 0.1431% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 35 14.82 +/- 0.59 0.001% * 0.1431% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.78 +/- 0.41 0.001% * 0.1319% (0.24 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.735, support = 6.89, residual support = 241.0: O T QD2 LEU 35 - HB3 LEU 35 2.86 +/- 0.41 96.248% * 99.2401% (0.73 6.89 240.98) = 99.991% kept QG2 ILE 48 - HB3 LEU 35 5.46 +/- 0.30 2.917% * 0.2754% (0.70 0.02 0.02) = 0.008% QD1 ILE 79 - HB3 LEU 35 7.20 +/- 0.31 0.487% * 0.0590% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 35 8.50 +/- 0.71 0.155% * 0.1214% (0.31 0.02 4.36) = 0.000% QD1 LEU 61 - HB3 LEU 35 10.24 +/- 1.31 0.081% * 0.1338% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 35 9.61 +/- 0.43 0.094% * 0.0523% (0.13 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 LEU 35 13.03 +/- 0.62 0.013% * 0.0590% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 14.99 +/- 0.35 0.006% * 0.0590% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.60, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 7.0, residual support = 241.0: O T QD1 LEU 35 - HB3 LEU 35 2.53 +/- 0.45 99.771% * 99.5770% (0.75 7.00 240.98) = 100.000% kept QD2 LEU 68 - HB3 LEU 35 9.21 +/- 0.64 0.060% * 0.2299% (0.61 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 35 8.50 +/- 0.71 0.155% * 0.0411% (0.11 0.02 4.36) = 0.000% QB ALA 24 - HB3 LEU 35 14.55 +/- 0.40 0.004% * 0.1077% (0.29 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 LEU 35 12.58 +/- 0.35 0.009% * 0.0443% (0.12 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.82, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 6.57, residual support = 241.0: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 88.362% * 50.4844% (0.76 6.59 240.98) = 89.790% kept O T HG LEU 35 - HB3 LEU 35 2.55 +/- 0.21 10.336% * 49.0680% (0.76 6.41 240.98) = 10.209% kept HB3 MET 46 - HB3 LEU 35 4.94 +/- 0.46 0.206% * 0.1417% (0.70 0.02 0.02) = 0.001% QB LYS+ 32 - HB3 LEU 35 3.87 +/- 0.49 1.019% * 0.0269% (0.13 0.02 52.36) = 0.001% T HG2 LYS+ 32 - HB3 LEU 35 6.04 +/- 0.66 0.065% * 0.1230% (0.61 0.02 52.36) = 0.000% HB VAL 82 - HB3 LEU 35 8.21 +/- 0.78 0.010% * 0.0269% (0.13 0.02 0.28) = 0.000% HB2 LEU 50 - HB3 LEU 35 13.46 +/- 0.32 0.000% * 0.1055% (0.52 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 15.27 +/- 0.74 0.000% * 0.0237% (0.12 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.35, 1.82, 42.52 ppm): 12 chemical-shift based assignments, quality = 0.724, support = 6.59, residual support = 241.0: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 99.928% * 97.1422% (0.72 6.59 240.98) = 100.000% kept HB2 LYS+ 20 - HB2 LEU 35 7.55 +/- 0.50 0.017% * 0.4024% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 35 6.93 +/- 0.47 0.029% * 0.1253% (0.31 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 35 9.91 +/- 1.47 0.005% * 0.4024% (0.99 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 35 8.26 +/- 0.72 0.011% * 0.1165% (0.29 0.02 4.36) = 0.000% HG3 ARG+ 47 - HB2 LEU 35 10.24 +/- 0.52 0.003% * 0.3641% (0.89 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 35 9.94 +/- 0.46 0.003% * 0.2789% (0.68 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 35 10.17 +/- 1.31 0.004% * 0.1012% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 35 14.99 +/- 0.38 0.000% * 0.2557% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 35 16.95 +/- 0.51 0.000% * 0.1524% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 35 36.68 +/- 7.10 0.000% * 0.3641% (0.89 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 65.07 +/-10.70 0.000% * 0.2948% (0.72 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.962, support = 6.59, residual support = 241.0: O T QD2 LEU 35 - HB2 LEU 35 2.61 +/- 0.47 96.866% * 99.2051% (0.96 6.59 240.98) = 99.992% kept QG2 ILE 48 - HB2 LEU 35 5.58 +/- 0.46 2.392% * 0.2881% (0.92 0.02 0.02) = 0.007% QD1 ILE 79 - HB2 LEU 35 7.17 +/- 0.42 0.446% * 0.0618% (0.20 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 35 8.26 +/- 0.72 0.116% * 0.1269% (0.41 0.02 4.36) = 0.000% QD1 LEU 61 - HB2 LEU 35 10.37 +/- 1.50 0.089% * 0.1399% (0.45 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 35 9.57 +/- 0.52 0.076% * 0.0547% (0.17 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 LEU 35 13.08 +/- 0.54 0.010% * 0.0618% (0.20 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 35 14.86 +/- 0.54 0.005% * 0.0618% (0.20 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 448 (0.60, 1.82, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 6.53, residual support = 241.0: O T QD1 LEU 35 - HB2 LEU 35 2.57 +/- 0.33 99.765% * 99.5467% (0.99 6.53 240.98) = 100.000% kept QD2 LEU 68 - HB2 LEU 35 9.30 +/- 0.82 0.050% * 0.2463% (0.80 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 35 8.26 +/- 0.72 0.172% * 0.0441% (0.14 0.02 4.36) = 0.000% QG1 VAL 4 - HB2 LEU 35 12.44 +/- 0.46 0.009% * 0.0475% (0.15 0.02 0.02) = 0.000% QB ALA 24 - HB2 LEU 35 14.53 +/- 0.63 0.004% * 0.1155% (0.37 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 6.31, residual support = 241.0: O T HA LEU 35 - HB3 LEU 35 2.88 +/- 0.18 99.950% * 98.9056% (0.76 6.31 240.98) = 100.000% kept HB THR 62 - HB3 LEU 35 13.11 +/- 0.77 0.013% * 0.3023% (0.73 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LEU 35 12.61 +/- 0.66 0.017% * 0.0781% (0.19 0.02 0.02) = 0.000% HA MET 26 - HB3 LEU 35 13.40 +/- 0.61 0.012% * 0.0781% (0.19 0.02 0.02) = 0.000% T HA LEU 71 - HB3 LEU 35 15.56 +/- 0.50 0.004% * 0.1900% (0.46 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 16.10 +/- 1.14 0.004% * 0.0781% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 LEU 35 41.15 +/- 8.38 0.000% * 0.1525% (0.37 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 46.23 +/- 9.63 0.000% * 0.2152% (0.52 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 6.18, residual support = 241.0: O T HA LEU 35 - HB2 LEU 35 2.69 +/- 0.23 99.962% * 98.8820% (1.00 6.18 240.98) = 100.000% kept HB THR 62 - HB2 LEU 35 13.50 +/- 1.12 0.010% * 0.3089% (0.96 0.02 0.02) = 0.000% HB2 SER 27 - HB2 LEU 35 12.93 +/- 1.03 0.013% * 0.0798% (0.25 0.02 0.02) = 0.000% HA MET 26 - HB2 LEU 35 13.55 +/- 0.95 0.009% * 0.0798% (0.25 0.02 0.02) = 0.000% T HA LEU 71 - HB2 LEU 35 15.74 +/- 0.82 0.003% * 0.1941% (0.60 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 16.57 +/- 1.15 0.003% * 0.0798% (0.25 0.02 0.02) = 0.000% HA LYS+ 109 - HB2 LEU 35 41.37 +/- 8.10 0.000% * 0.1558% (0.48 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 46.42 +/- 9.39 0.000% * 0.2198% (0.68 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.687, support = 6.32, residual support = 241.0: O T QD2 LEU 35 - HG LEU 35 2.11 +/- 0.02 97.572% * 98.7462% (0.69 6.32 240.98) = 99.996% kept QG2 ILE 48 - HG LEU 35 4.94 +/- 0.65 0.893% * 0.2860% (0.63 0.02 0.02) = 0.003% QG2 ILE 48 - HG2 LYS+ 32 4.97 +/- 0.66 0.981% * 0.0462% (0.10 0.02 10.03) = 0.000% QD1 ILE 79 - HG LEU 35 6.08 +/- 0.72 0.232% * 0.1276% (0.28 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 35 8.25 +/- 0.88 0.035% * 0.1474% (0.32 0.02 4.36) = 0.000% QG2 VAL 73 - HG LEU 35 8.02 +/- 0.45 0.034% * 0.1155% (0.25 0.02 0.02) = 0.000% T QD2 LEU 35 - HG2 LYS+ 32 7.08 +/- 0.41 0.073% * 0.0505% (0.11 0.02 52.36) = 0.000% QD1 LEU 61 - HG LEU 35 9.51 +/- 1.39 0.020% * 0.1040% (0.23 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 LYS+ 32 7.50 +/- 0.72 0.061% * 0.0206% (0.05 0.02 0.02) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 8.30 +/- 1.49 0.071% * 0.0168% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 8.95 +/- 0.67 0.019% * 0.0187% (0.04 0.02 0.02) = 0.000% QD1 LEU 57 - HG LEU 35 12.91 +/- 1.05 0.002% * 0.1276% (0.28 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 35 13.27 +/- 0.63 0.002% * 0.1276% (0.28 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.53 +/- 0.68 0.002% * 0.0238% (0.05 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 13.97 +/- 0.87 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 14.29 +/- 0.35 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.60, 1.82, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 6.28, residual support = 241.0: O T QD1 LEU 35 - HG LEU 35 2.11 +/- 0.02 98.733% * 99.4644% (0.82 6.28 240.98) = 99.999% kept T QD1 LEU 35 - HG2 LYS+ 32 4.81 +/- 0.66 1.062% * 0.0512% (0.13 0.02 52.36) = 0.001% QD2 LEU 68 - HG LEU 35 8.02 +/- 0.77 0.039% * 0.2747% (0.71 0.02 0.02) = 0.000% QD2 LEU 68 - HG2 LYS+ 32 6.55 +/- 0.49 0.124% * 0.0444% (0.12 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 35 8.25 +/- 0.88 0.036% * 0.0445% (0.12 0.02 4.36) = 0.000% QB ALA 24 - HG LEU 35 12.95 +/- 0.48 0.002% * 0.0977% (0.25 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 12.58 +/- 0.36 0.002% * 0.0158% (0.04 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.53 +/- 0.68 0.002% * 0.0072% (0.02 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.34, 1.82, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.778, support = 6.4, residual support = 241.0: O HB3 LEU 35 - HG LEU 35 2.55 +/- 0.21 92.122% * 97.4665% (0.78 6.41 240.98) = 99.991% kept HB2 LYS+ 20 - HG LEU 35 6.01 +/- 0.59 0.814% * 0.3043% (0.78 0.02 0.02) = 0.003% HB3 LEU 28 - HG2 LYS+ 32 5.06 +/- 1.00 4.817% * 0.0492% (0.13 0.02 9.16) = 0.003% HG2 LYS+ 20 - HG LEU 35 5.76 +/- 0.71 1.218% * 0.1821% (0.47 0.02 0.02) = 0.002% HB3 LEU 35 - HG2 LYS+ 32 6.04 +/- 0.66 0.690% * 0.0492% (0.13 0.02 52.36) = 0.000% HB3 LEU 28 - HG LEU 35 9.29 +/- 0.86 0.048% * 0.3043% (0.78 0.02 0.02) = 0.000% HB3 LEU 7 - HG LEU 35 8.10 +/- 0.42 0.099% * 0.1323% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 35 8.25 +/- 0.88 0.094% * 0.0973% (0.25 0.02 4.36) = 0.000% HG3 ARG+ 47 - HG LEU 35 10.82 +/- 1.26 0.018% * 0.2081% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 35 13.87 +/- 0.88 0.004% * 0.1895% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 11.40 +/- 0.49 0.014% * 0.0492% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 10.73 +/- 0.72 0.020% * 0.0337% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 11.04 +/- 0.40 0.016% * 0.0295% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG LEU 35 15.70 +/- 0.92 0.002% * 0.2081% (0.53 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 11.84 +/- 0.73 0.012% * 0.0214% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 12.53 +/- 0.68 0.008% * 0.0157% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 32 15.29 +/- 0.91 0.003% * 0.0306% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 17.25 +/- 0.90 0.001% * 0.0337% (0.09 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 35 36.85 +/- 7.33 0.000% * 0.2081% (0.53 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 34.69 +/- 6.08 0.000% * 0.0337% (0.09 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 65.07 +/-11.08 0.000% * 0.3043% (0.78 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 63.94 +/- 9.60 0.000% * 0.0492% (0.13 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.794, support = 5.77, residual support = 241.0: O T HA LEU 35 - HG LEU 35 3.16 +/- 0.43 97.854% * 98.5459% (0.79 5.77 240.98) = 99.999% kept HA LEU 35 - HG2 LYS+ 32 7.85 +/- 0.13 0.540% * 0.0552% (0.13 0.02 52.36) = 0.000% HB2 SER 27 - HG2 LYS+ 32 7.06 +/- 0.35 1.067% * 0.0088% (0.02 0.02 0.02) = 0.000% HB THR 62 - HG LEU 35 13.71 +/- 1.05 0.028% * 0.3069% (0.71 0.02 0.02) = 0.000% HB THR 62 - HG2 LYS+ 32 9.85 +/- 0.88 0.162% * 0.0496% (0.12 0.02 0.02) = 0.000% HA MET 26 - HG LEU 35 12.23 +/- 0.83 0.034% * 0.1328% (0.31 0.02 0.02) = 0.000% T HA LEU 71 - HG LEU 35 14.52 +/- 0.62 0.015% * 0.2704% (0.63 0.02 0.02) = 0.000% HA MET 26 - HG2 LYS+ 32 9.47 +/- 0.18 0.171% * 0.0215% (0.05 0.02 0.16) = 0.000% HB2 SER 27 - HG LEU 35 12.19 +/- 0.60 0.037% * 0.0546% (0.13 0.02 0.02) = 0.000% HA LEU 71 - HG2 LYS+ 32 12.02 +/- 0.62 0.038% * 0.0437% (0.10 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 11.88 +/- 1.03 0.048% * 0.0215% (0.05 0.02 0.02) = 0.000% HA GLU- 94 - HG LEU 35 17.06 +/- 0.99 0.006% * 0.1328% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 41.52 +/- 8.38 0.000% * 0.1207% (0.28 0.02 0.02) = 0.000% HA THR 111 - HG LEU 35 46.52 +/- 9.72 0.000% * 0.1861% (0.43 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 39.03 +/- 6.96 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 44.39 +/- 8.20 0.000% * 0.0301% (0.07 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 459 (0.60, 0.60, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 35 - QD1 LEU 35 (1.00) kept Peak 460 (0.73, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 6.89, residual support = 240.9: O T QD2 LEU 35 - QD1 LEU 35 2.06 +/- 0.06 91.177% * 99.0476% (0.84 6.89 240.98) = 99.977% kept QG2 ILE 48 - QD1 LEU 35 3.50 +/- 0.72 7.409% * 0.2629% (0.76 0.02 0.02) = 0.022% QD1 ILE 79 - QD1 LEU 35 4.42 +/- 0.45 1.084% * 0.1174% (0.34 0.02 0.02) = 0.001% QG2 VAL 73 - QD1 LEU 35 6.07 +/- 0.32 0.149% * 0.1062% (0.31 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 35 6.94 +/- 0.58 0.072% * 0.1355% (0.39 0.02 4.36) = 0.000% QD1 LEU 61 - QD1 LEU 35 7.31 +/- 1.33 0.098% * 0.0957% (0.28 0.02 0.02) = 0.000% QD1 LEU 57 - QD1 LEU 35 10.42 +/- 0.83 0.006% * 0.1174% (0.34 0.02 0.02) = 0.000% QG2 VAL 4 - QD1 LEU 35 10.78 +/- 0.59 0.005% * 0.1174% (0.34 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 461 (1.82, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.35, residual support = 241.0: O T HG LEU 35 - QD1 LEU 35 2.11 +/- 0.02 72.796% * 48.8625% (0.98 6.28 240.98) = 72.838% kept O T HB2 LEU 35 - QD1 LEU 35 2.57 +/- 0.33 26.112% * 50.7940% (0.98 6.53 240.98) = 27.160% kept T HG2 LYS+ 32 - QD1 LEU 35 4.81 +/- 0.66 0.777% * 0.1027% (0.65 0.02 52.36) = 0.002% HB3 MET 46 - QD1 LEU 35 5.70 +/- 0.84 0.307% * 0.1573% (0.99 0.02 0.02) = 0.001% HB2 LEU 50 - QD1 LEU 35 9.57 +/- 0.62 0.009% * 0.0835% (0.53 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.34, 0.60, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 7.0, residual support = 240.9: O HB3 LEU 35 - QD1 LEU 35 2.53 +/- 0.45 85.973% * 97.9674% (0.92 7.00 240.98) = 99.965% kept HB2 LYS+ 20 - QD1 LEU 35 5.05 +/- 0.91 5.069% * 0.2926% (0.97 0.02 0.02) = 0.018% HG2 LYS+ 20 - QD1 LEU 35 5.08 +/- 1.16 7.854% * 0.1595% (0.53 0.02 0.02) = 0.015% HB3 LEU 7 - QD1 LEU 35 6.20 +/- 0.37 0.536% * 0.1359% (0.45 0.02 0.02) = 0.001% HB3 LEU 28 - QD1 LEU 35 7.02 +/- 0.84 0.235% * 0.2926% (0.97 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 35 6.94 +/- 0.58 0.247% * 0.0910% (0.30 0.02 4.36) = 0.000% HG3 ARG+ 47 - QD1 LEU 35 8.69 +/- 0.98 0.063% * 0.2083% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 35 10.95 +/- 0.66 0.015% * 0.1804% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 LEU 35 12.47 +/- 0.62 0.007% * 0.1839% (0.61 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 35 31.01 +/- 5.98 0.000% * 0.2083% (0.69 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 35 54.63 +/- 9.15 0.000% * 0.2799% (0.92 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 463 (4.27, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 241.0: T HA LEU 35 - QD1 LEU 35 3.31 +/- 0.69 99.135% * 98.9117% (0.99 6.31 240.98) = 99.999% kept HB THR 62 - QD1 LEU 35 10.85 +/- 0.94 0.183% * 0.2918% (0.92 0.02 0.02) = 0.001% T HA LEU 71 - QD1 LEU 35 11.32 +/- 0.53 0.119% * 0.2171% (0.69 0.02 0.02) = 0.000% HA MET 26 - QD1 LEU 35 9.68 +/- 0.38 0.226% * 0.0976% (0.31 0.02 0.02) = 0.000% HB2 SER 27 - QD1 LEU 35 9.54 +/- 0.30 0.293% * 0.0626% (0.20 0.02 0.02) = 0.000% HA GLU- 94 - QD1 LEU 35 13.74 +/- 1.15 0.044% * 0.0976% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - QD1 LEU 35 34.94 +/- 6.85 0.000% * 0.1300% (0.41 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 35 39.14 +/- 8.01 0.000% * 0.1917% (0.61 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 464 (0.74, 0.74, 22.78 ppm): 2 diagonal assignments: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.03) kept Peak 465 (0.60, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.01) kept Peak 466 (1.35, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.02) kept Peak 467 (1.82, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.4, residual support = 241.0: O T HG LEU 35 - QD2 LEU 35 2.11 +/- 0.02 71.509% * 48.7650% (0.98 6.32 240.98) = 70.793% kept O T HB2 LEU 35 - QD2 LEU 35 2.61 +/- 0.47 28.297% * 50.8416% (0.98 6.59 240.98) = 29.207% kept HB3 MET 46 - QD2 LEU 35 6.69 +/- 0.38 0.073% * 0.1561% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QD2 LEU 35 7.08 +/- 0.41 0.053% * 0.1019% (0.65 0.02 52.36) = 0.000% HB2 LEU 50 - QD2 LEU 35 10.53 +/- 0.50 0.005% * 0.0828% (0.53 0.02 0.02) = 0.000% T HG LEU 35 - QG2 THR 10 8.25 +/- 0.88 0.028% * 0.0125% (0.08 0.02 4.36) = 0.000% T HB2 LEU 35 - QG2 THR 10 8.26 +/- 0.72 0.022% * 0.0125% (0.08 0.02 4.36) = 0.000% T HB3 MET 46 - QG2 THR 10 10.37 +/- 0.55 0.005% * 0.0127% (0.08 0.02 0.02) = 0.000% T HB2 LEU 50 - QG2 THR 10 10.10 +/- 0.56 0.006% * 0.0067% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QG2 THR 10 12.53 +/- 0.68 0.002% * 0.0083% (0.05 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.26, 0.74, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.897, support = 6.4, residual support = 241.0: T HA LEU 35 - QD2 LEU 35 2.22 +/- 0.24 99.953% * 98.6876% (0.90 6.40 240.98) = 100.000% kept HA MET 26 - QD2 LEU 35 11.51 +/- 0.42 0.006% * 0.1674% (0.49 0.02 0.02) = 0.000% HB THR 62 - QD2 LEU 35 12.68 +/- 0.67 0.004% * 0.2627% (0.76 0.02 0.02) = 0.000% T HA LEU 71 - QD2 LEU 35 13.23 +/- 0.48 0.003% * 0.2982% (0.87 0.02 0.02) = 0.000% T HA LEU 35 - QG2 THR 10 8.93 +/- 0.59 0.029% * 0.0250% (0.07 0.02 4.36) = 0.000% HA GLU- 94 - QD2 LEU 35 15.69 +/- 0.80 0.001% * 0.1674% (0.49 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 10 14.55 +/- 0.59 0.002% * 0.0213% (0.06 0.02 0.02) = 0.000% T HA LEU 71 - QG2 THR 10 15.78 +/- 0.41 0.001% * 0.0242% (0.07 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 35 21.05 +/- 2.44 0.000% * 0.0680% (0.20 0.02 0.02) = 0.000% T HA MET 26 - QG2 THR 10 17.43 +/- 0.29 0.001% * 0.0136% (0.04 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 10 18.42 +/- 0.70 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 35.57 +/- 7.34 0.000% * 0.0857% (0.25 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 39.65 +/- 8.48 0.000% * 0.1413% (0.41 0.02 0.02) = 0.000% T HA GLU- 101 - QG2 THR 10 26.54 +/- 2.35 0.000% * 0.0055% (0.02 0.02 0.02) = 0.000% T HA THR 111 - QG2 THR 10 44.86 +/- 9.06 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 10 41.02 +/- 7.66 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 4.17, 57.08 ppm): 3 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) kept HA GLU- 98 - HA GLU- 98 (0.74) kept Peak 471 (0.86, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.783, support = 0.0188, residual support = 181.2: T QD2 LEU 37 - HA LEU 37 3.36 +/- 0.20 90.633% * 3.8767% (0.83 0.02 192.60) = 94.074% kept T QG2 VAL 84 - HA GLU- 89 6.25 +/- 1.22 4.228% * 1.8472% (0.40 0.02 0.02) = 2.091% T QG1 VAL 84 - HA GLU- 89 7.04 +/- 1.18 1.629% * 3.2627% (0.70 0.02 0.02) = 1.423% QG2 VAL 39 - HA LEU 37 6.38 +/- 0.19 2.040% * 2.5134% (0.54 0.02 24.50) = 1.373% QG2 ILE 9 - HA LEU 37 7.81 +/- 0.24 0.603% * 2.6688% (0.57 0.02 0.02) = 0.431% QD1 ILE 9 - HA LEU 37 9.82 +/- 0.58 0.158% * 3.1111% (0.67 0.02 0.02) = 0.132% QG2 VAL 39 - HA GLU- 89 10.32 +/- 0.65 0.123% * 2.9066% (0.62 0.02 0.02) = 0.096% QG2 THR 10 - HA GLU- 89 11.08 +/- 0.75 0.079% * 3.3810% (0.73 0.02 0.02) = 0.071% T QG1 VAL 84 - HA LEU 37 11.95 +/- 0.44 0.048% * 2.8213% (0.61 0.02 0.02) = 0.036% QG2 ILE 79 - HA LEU 37 10.71 +/- 0.28 0.091% * 1.4582% (0.31 0.02 0.02) = 0.036% T QG1 VAL 84 - HA GLU- 98 14.42 +/- 2.69 0.052% * 2.4993% (0.54 0.02 0.02) = 0.035% T QG2 VAL 84 - HA LEU 37 11.10 +/- 0.40 0.072% * 1.5973% (0.34 0.02 0.02) = 0.031% QG2 THR 10 - HA LEU 37 12.64 +/- 0.66 0.035% * 2.9236% (0.63 0.02 0.02) = 0.027% QD1 LEU 68 - HA LEU 37 14.26 +/- 0.28 0.016% * 3.8084% (0.82 0.02 0.02) = 0.016% QD1 LEU 7 - HA LEU 37 13.73 +/- 0.27 0.020% * 2.6688% (0.57 0.02 0.02) = 0.014% QG2 ILE 9 - HA GLU- 89 14.12 +/- 0.38 0.017% * 3.0864% (0.66 0.02 0.02) = 0.014% QG2 ILE 79 - HA GLU- 89 12.90 +/- 0.75 0.030% * 1.6863% (0.36 0.02 0.02) = 0.014% T QD2 LEU 37 - HA GLU- 98 16.05 +/- 2.00 0.012% * 3.4342% (0.74 0.02 0.02) = 0.011% QD1 LEU 68 - HA GLU- 98 16.50 +/- 2.41 0.012% * 3.3737% (0.72 0.02 0.02) = 0.011% QD1 ILE 9 - HA GLU- 89 15.47 +/- 0.61 0.010% * 3.5978% (0.77 0.02 0.02) = 0.010% QD1 LEU 50 - HA GLU- 89 15.83 +/- 0.91 0.009% * 4.0296% (0.87 0.02 0.02) = 0.009% T QG2 VAL 84 - HA GLU- 98 15.24 +/- 2.40 0.024% * 1.4150% (0.30 0.02 0.02) = 0.009% T QD2 LEU 37 - HA GLU- 89 17.14 +/- 0.79 0.006% * 4.4832% (0.96 0.02 0.02) = 0.007% QD1 LEU 50 - HA LEU 37 18.23 +/- 0.34 0.004% * 3.4844% (0.75 0.02 0.02) = 0.003% QD1 LEU 7 - HA GLU- 89 18.04 +/- 1.07 0.004% * 3.0864% (0.66 0.02 0.02) = 0.003% HG LEU 71 - HA GLU- 98 16.81 +/- 2.98 0.015% * 0.8582% (0.18 0.02 0.02) = 0.003% QD1 LEU 68 - HA GLU- 89 19.09 +/- 0.62 0.003% * 4.4042% (0.95 0.02 0.02) = 0.003% QG2 VAL 39 - HA GLU- 98 18.21 +/- 2.17 0.005% * 2.2266% (0.48 0.02 0.02) = 0.003% QD1 LEU 7 - HA GLU- 98 18.86 +/- 2.05 0.004% * 2.3643% (0.51 0.02 0.02) = 0.003% QD1 LEU 50 - HA GLU- 98 19.76 +/- 1.87 0.003% * 3.0868% (0.66 0.02 0.02) = 0.003% QD1 ILE 9 - HA GLU- 98 19.35 +/- 1.54 0.003% * 2.7560% (0.59 0.02 0.02) = 0.002% QG2 ILE 79 - HA GLU- 98 17.36 +/- 1.44 0.006% * 1.2918% (0.28 0.02 0.02) = 0.002% QG2 ILE 9 - HA GLU- 98 20.01 +/- 1.44 0.002% * 2.3643% (0.51 0.02 0.02) = 0.002% QG2 THR 10 - HA GLU- 98 22.96 +/- 1.52 0.001% * 2.5899% (0.56 0.02 0.02) = 0.001% HG LEU 71 - HA LEU 37 21.15 +/- 0.38 0.002% * 0.9688% (0.21 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 21.78 +/- 0.76 0.001% * 1.1204% (0.24 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 42.91 +/- 8.68 0.000% * 0.9688% (0.21 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 98 38.80 +/- 3.74 0.000% * 0.8582% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 51.93 +/- 9.29 0.000% * 1.1204% (0.24 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 13 structures by 0.30 A, eliminated. Peak unassigned. Peak 473 (0.93, 4.17, 57.08 ppm): 21 chemical-shift based assignments, quality = 0.66, support = 3.89, residual support = 114.5: T QD1 LEU 37 - HA LEU 37 3.97 +/- 0.46 19.581% * 68.6906% (0.83 5.44 192.60) = 55.425% kept QG1 VAL 97 - HA GLU- 98 3.21 +/- 0.58 75.935% * 13.3969% (0.45 1.96 16.83) = 41.920% kept QG1 VAL 39 - HA LEU 37 5.44 +/- 0.76 4.321% * 14.9046% (0.51 1.93 24.50) = 2.654% kept QG2 THR 10 - HA GLU- 89 11.08 +/- 0.75 0.044% * 0.2691% (0.88 0.02 0.02) = 0.000% QG1 VAL 39 - HA GLU- 89 11.42 +/- 0.54 0.032% * 0.1786% (0.59 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 89 12.36 +/- 1.51 0.039% * 0.1211% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 37 12.64 +/- 0.66 0.018% * 0.2327% (0.76 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 89 15.99 +/- 0.78 0.004% * 0.1786% (0.59 0.02 0.02) = 0.000% QG1 VAL 73 - HA LEU 37 15.54 +/- 0.29 0.005% * 0.1545% (0.51 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 98 17.24 +/- 1.65 0.003% * 0.2236% (0.73 0.02 0.02) = 0.000% QG1 VAL 97 - HA LEU 37 17.34 +/- 2.39 0.004% * 0.1545% (0.51 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 98 16.72 +/- 2.06 0.004% * 0.1368% (0.45 0.02 0.02) = 0.000% QG1 VAL 39 - HA GLU- 98 17.27 +/- 1.90 0.003% * 0.1368% (0.45 0.02 0.02) = 0.000% QG1 VAL 97 - HA GLU- 89 19.57 +/- 2.56 0.002% * 0.1786% (0.59 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 89 19.15 +/- 0.56 0.001% * 0.2919% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 98 22.96 +/- 1.52 0.001% * 0.2061% (0.68 0.02 0.02) = 0.000% HG LEU 57 - HA LEU 37 23.25 +/- 0.57 0.000% * 0.1047% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 26.18 +/- 1.50 0.000% * 0.1320% (0.43 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LEU 37 25.47 +/- 0.82 0.000% * 0.1142% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 98 26.66 +/- 3.35 0.000% * 0.1012% (0.33 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 98 26.19 +/- 1.78 0.000% * 0.0928% (0.30 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) kept Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.43, residual support = 192.6: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 99.960% * 98.5764% (0.80 6.43 192.60) = 100.000% kept HD3 LYS+ 34 - HB2 LEU 37 7.46 +/- 0.85 0.024% * 0.0955% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 LEU 37 9.17 +/- 1.08 0.007% * 0.1387% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 LEU 37 8.46 +/- 0.52 0.009% * 0.0772% (0.20 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 37 18.90 +/- 0.74 0.000% * 0.2478% (0.65 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 20.14 +/- 0.52 0.000% * 0.2585% (0.68 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 18.85 +/- 0.61 0.000% * 0.1506% (0.39 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 37 16.89 +/- 0.62 0.000% * 0.0772% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 22.66 +/- 0.58 0.000% * 0.0976% (0.26 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 21.97 +/- 0.81 0.000% * 0.0689% (0.18 0.02 0.02) = 0.000% T HB2 LEU 57 - HB2 LEU 37 24.85 +/- 0.64 0.000% * 0.1161% (0.30 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 47.37 +/-10.37 0.000% * 0.0955% (0.25 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.74, 1.60, 41.87 ppm): 20 chemical-shift based assignments, quality = 0.802, support = 6.43, residual support = 192.6: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 90.396% * 98.0309% (0.80 6.43 192.60) = 99.993% kept O T HG LEU 37 - HB3 LEU 37 2.57 +/- 0.16 9.578% * 0.0685% (0.18 0.02 192.60) = 0.007% HD2 LYS+ 34 - HB3 LEU 37 7.60 +/- 0.73 0.016% * 0.3016% (0.79 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 57 8.90 +/- 0.24 0.005% * 0.0552% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB3 LEU 37 10.26 +/- 0.88 0.003% * 0.0856% (0.23 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 15.80 +/- 0.36 0.000% * 0.2235% (0.59 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 17.34 +/- 0.52 0.000% * 0.2464% (0.65 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LEU 57 14.33 +/- 0.27 0.000% * 0.0666% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 14.14 +/- 0.27 0.000% * 0.0501% (0.13 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 20.72 +/- 0.39 0.000% * 0.2970% (0.78 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 33.52 +/- 8.48 0.000% * 0.2352% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 23.34 +/- 0.54 0.000% * 0.0676% (0.18 0.02 0.02) = 0.000% T HB2 LEU 37 - HB2 LEU 57 24.85 +/- 0.64 0.000% * 0.0684% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 23.78 +/- 0.92 0.000% * 0.0192% (0.05 0.02 0.02) = 0.000% T HG LEU 37 - HB2 LEU 57 23.76 +/- 1.02 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 47.23 +/- 6.48 0.000% * 0.0527% (0.14 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 57.88 +/-10.51 0.000% * 0.0475% (0.12 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 61.28 +/-10.84 0.000% * 0.0475% (0.12 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 69.99 +/-11.83 0.000% * 0.0106% (0.03 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 73.29 +/-12.48 0.000% * 0.0106% (0.03 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 485 (0.93, 1.74, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.81, support = 6.43, residual support = 192.6: O T QD1 LEU 37 - HB2 LEU 37 2.48 +/- 0.18 99.593% * 98.8658% (0.81 6.43 192.60) = 99.999% kept QG1 VAL 39 - HB2 LEU 37 6.58 +/- 0.62 0.398% * 0.2113% (0.56 0.02 24.50) = 0.001% QG2 THR 10 - HB2 LEU 37 13.33 +/- 0.80 0.005% * 0.2799% (0.74 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 37 15.01 +/- 0.47 0.002% * 0.2113% (0.56 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 37 17.09 +/- 2.25 0.002% * 0.2113% (0.56 0.02 0.02) = 0.000% HG LEU 57 - HB2 LEU 37 23.80 +/- 0.62 0.000% * 0.1049% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 LEU 37 24.48 +/- 1.01 0.000% * 0.1154% (0.30 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 486 (0.86, 1.74, 41.87 ppm): 13 chemical-shift based assignments, quality = 0.802, support = 6.17, residual support = 192.6: O T QD2 LEU 37 - HB2 LEU 37 2.39 +/- 0.28 99.674% * 97.6718% (0.80 6.17 192.60) = 99.999% kept QG2 ILE 9 - HB2 LEU 37 7.90 +/- 0.59 0.113% * 0.2066% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 37 7.97 +/- 0.19 0.092% * 0.1937% (0.49 0.02 24.50) = 0.000% QD1 ILE 9 - HB2 LEU 37 9.37 +/- 0.78 0.071% * 0.2440% (0.62 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 37 10.57 +/- 0.48 0.019% * 0.1089% (0.28 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 37 13.20 +/- 0.50 0.005% * 0.3082% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 37 12.86 +/- 0.49 0.006% * 0.2319% (0.59 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 37 13.17 +/- 0.52 0.005% * 0.2193% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 37 13.33 +/- 0.80 0.004% * 0.2411% (0.61 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 37 12.25 +/- 0.50 0.009% * 0.1198% (0.30 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 37 17.90 +/- 0.57 0.001% * 0.2948% (0.75 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LEU 37 20.33 +/- 0.66 0.000% * 0.0711% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 37 42.32 +/- 8.43 0.000% * 0.0888% (0.23 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 487 (0.93, 1.60, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.765, support = 6.09, residual support = 200.1: O T QD1 LEU 37 - HB3 LEU 37 2.28 +/- 0.08 59.747% * 90.0632% (0.81 6.00 192.60) = 94.013% kept O T HG LEU 57 - HB2 LEU 57 2.43 +/- 0.03 40.134% * 8.5375% (0.06 7.44 317.55) = 5.986% kept QG1 VAL 39 - HB3 LEU 37 6.81 +/- 0.55 0.099% * 0.2062% (0.56 0.02 24.50) = 0.000% QG2 THR 10 - HB2 LEU 57 9.65 +/- 0.67 0.011% * 0.0612% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 13.35 +/- 0.85 0.002% * 0.2732% (0.74 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 11.11 +/- 0.30 0.005% * 0.0462% (0.12 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 15.72 +/- 0.34 0.001% * 0.2062% (0.56 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 LEU 37 18.06 +/- 2.32 0.000% * 0.2062% (0.56 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 14.90 +/- 1.05 0.001% * 0.0462% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 16.93 +/- 1.14 0.000% * 0.0253% (0.07 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.31 +/- 0.62 0.000% * 0.0673% (0.18 0.02 0.02) = 0.000% HG LEU 57 - HB3 LEU 37 24.38 +/- 0.66 0.000% * 0.1024% (0.28 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 22.31 +/- 1.87 0.000% * 0.0462% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 25.20 +/- 0.93 0.000% * 0.1127% (0.30 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 488 (0.86, 1.60, 41.87 ppm): 26 chemical-shift based assignments, quality = 0.802, support = 5.74, residual support = 192.6: O QD2 LEU 37 - HB3 LEU 37 3.12 +/- 0.26 98.379% * 96.8869% (0.80 5.74 192.60) = 99.997% kept QG2 ILE 9 - HB3 LEU 37 7.96 +/- 0.50 0.431% * 0.2202% (0.52 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 37 8.03 +/- 0.16 0.373% * 0.2064% (0.49 0.02 24.50) = 0.001% QD1 ILE 9 - HB3 LEU 37 9.67 +/- 0.53 0.116% * 0.2601% (0.62 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 57 8.49 +/- 0.31 0.260% * 0.0704% (0.17 0.02 16.68) = 0.000% QG2 THR 10 - HB2 LEU 57 9.65 +/- 0.67 0.131% * 0.0576% (0.14 0.02 0.02) = 0.000% QG2 ILE 79 - HB3 LEU 37 11.09 +/- 0.37 0.054% * 0.1161% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 13.35 +/- 0.85 0.020% * 0.2570% (0.61 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 LEU 37 13.91 +/- 0.34 0.013% * 0.3284% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HB3 LEU 37 13.40 +/- 0.37 0.017% * 0.2471% (0.59 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 37 13.72 +/- 0.42 0.015% * 0.2338% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 37 12.77 +/- 0.42 0.023% * 0.1277% (0.30 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 10.89 +/- 0.30 0.060% * 0.0260% (0.06 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 57 13.46 +/- 0.55 0.018% * 0.0583% (0.14 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 57 13.65 +/- 0.68 0.016% * 0.0554% (0.13 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 LEU 37 18.52 +/- 0.43 0.002% * 0.3142% (0.75 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 12.59 +/- 0.44 0.025% * 0.0286% (0.07 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 57 14.06 +/- 0.47 0.013% * 0.0493% (0.12 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 15.26 +/- 0.28 0.008% * 0.0736% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 14.63 +/- 0.55 0.010% * 0.0524% (0.12 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 15.16 +/- 0.56 0.008% * 0.0463% (0.11 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 57 19.37 +/- 0.66 0.002% * 0.0756% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 21.39 +/- 0.44 0.001% * 0.0758% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 17.24 +/- 0.28 0.004% * 0.0170% (0.04 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 37 42.53 +/- 8.70 0.000% * 0.0946% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 54.97 +/- 8.59 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 5.31, residual support = 192.6: O T HA LEU 37 - HB3 LEU 37 2.39 +/- 0.13 99.978% * 96.9802% (0.68 5.31 192.60) = 100.000% kept HB THR 14 - HB3 LEU 37 12.18 +/- 0.80 0.007% * 0.3919% (0.73 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 57 12.91 +/- 1.61 0.007% * 0.0818% (0.15 0.02 0.02) = 0.000% HA VAL 84 - HB3 LEU 37 16.64 +/- 0.45 0.001% * 0.4331% (0.80 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 16.24 +/- 0.95 0.001% * 0.0971% (0.18 0.02 0.02) = 0.000% T HA GLU- 98 - HB3 LEU 37 21.33 +/- 2.04 0.000% * 0.4217% (0.78 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 13.49 +/- 0.42 0.003% * 0.0272% (0.05 0.02 0.02) = 0.000% T HA GLU- 89 - HB3 LEU 37 21.58 +/- 0.72 0.000% * 0.3650% (0.68 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 16.64 +/- 1.12 0.001% * 0.0674% (0.12 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 19.56 +/- 0.78 0.000% * 0.0878% (0.16 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 24.59 +/- 0.43 0.000% * 0.1215% (0.23 0.02 0.02) = 0.000% T HA LEU 37 - HB2 LEU 57 24.23 +/- 0.58 0.000% * 0.0818% (0.15 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 20.56 +/- 0.87 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% T HA GLU- 98 - HB2 LEU 57 28.40 +/- 1.77 0.000% * 0.0945% (0.18 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 53.35 +/-11.71 0.000% * 0.1959% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 61.99 +/-12.01 0.000% * 0.4034% (0.75 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 76.00 +/-12.93 0.000% * 0.0904% (0.17 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 68.21 +/-11.54 0.000% * 0.0439% (0.08 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 5.63, residual support = 192.6: O T HA LEU 37 - HB2 LEU 37 2.55 +/- 0.24 99.987% * 97.7158% (0.68 5.63 192.60) = 100.000% kept HB THR 14 - HB2 LEU 37 12.74 +/- 0.73 0.009% * 0.3730% (0.73 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 37 16.19 +/- 0.58 0.002% * 0.4122% (0.80 0.02 0.02) = 0.000% T HA GLU- 98 - HB2 LEU 37 20.20 +/- 2.28 0.001% * 0.4014% (0.78 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 37 21.22 +/- 0.79 0.000% * 0.3474% (0.68 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 37 16.20 +/- 1.24 0.002% * 0.0642% (0.12 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 23.72 +/- 0.63 0.000% * 0.1156% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 37 53.12 +/-11.43 0.000% * 0.1865% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 37 61.80 +/-11.72 0.000% * 0.3839% (0.75 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 6.28, residual support = 192.6: O T HB3 LEU 37 - HG LEU 37 2.57 +/- 0.16 98.861% * 98.4682% (0.99 6.28 192.60) = 99.999% kept HD3 LYS+ 34 - HG LEU 37 6.98 +/- 0.99 0.534% * 0.0782% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 37 7.23 +/- 0.90 0.331% * 0.0484% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG LEU 37 7.52 +/- 0.63 0.220% * 0.0620% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG LEU 37 9.73 +/- 1.12 0.050% * 0.1176% (0.37 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 37 17.85 +/- 0.92 0.001% * 0.2719% (0.86 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 37 19.47 +/- 0.45 0.001% * 0.2811% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 37 16.51 +/- 0.71 0.002% * 0.0967% (0.31 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 17.65 +/- 0.85 0.001% * 0.1289% (0.41 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 20.82 +/- 0.84 0.000% * 0.0871% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 37 21.42 +/- 0.88 0.000% * 0.1018% (0.32 0.02 0.02) = 0.000% T HB2 LEU 57 - HG LEU 37 23.76 +/- 1.02 0.000% * 0.1405% (0.45 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 37 47.98 +/-10.12 0.000% * 0.1176% (0.37 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 2 structures by 0.04 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.02, residual support = 192.6: O T QD1 LEU 37 - HG LEU 37 2.11 +/- 0.02 99.810% * 98.8037% (0.99 6.02 192.60) = 100.000% kept QG1 VAL 39 - HG LEU 37 6.18 +/- 0.57 0.186% * 0.2127% (0.64 0.02 24.50) = 0.000% QG2 THR 10 - HG LEU 37 12.34 +/- 1.11 0.003% * 0.2998% (0.91 0.02 0.02) = 0.000% QG1 VAL 73 - HG LEU 37 14.03 +/- 0.69 0.001% * 0.2127% (0.64 0.02 0.02) = 0.000% QG1 VAL 97 - HG LEU 37 17.36 +/- 2.52 0.000% * 0.2127% (0.64 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 23.10 +/- 1.05 0.000% * 0.1352% (0.41 0.02 0.02) = 0.000% HG LEU 57 - HG LEU 37 22.77 +/- 0.94 0.000% * 0.1234% (0.37 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.85, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 5.9, residual support = 192.6: O T QD2 LEU 37 - HG LEU 37 2.11 +/- 0.02 99.730% * 97.3562% (0.99 5.90 192.60) = 99.999% kept QG2 ILE 9 - HG LEU 37 6.69 +/- 1.17 0.154% * 0.2667% (0.80 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 37 8.09 +/- 1.23 0.050% * 0.2987% (0.89 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 37 7.83 +/- 0.33 0.039% * 0.2546% (0.76 0.02 24.50) = 0.000% QG2 ILE 79 - HG LEU 37 9.52 +/- 0.77 0.013% * 0.1621% (0.48 0.02 0.02) = 0.000% QD1 LEU 68 - HG LEU 37 12.21 +/- 0.64 0.003% * 0.3331% (0.99 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 37 12.34 +/- 1.11 0.003% * 0.2479% (0.74 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 37 11.68 +/- 0.84 0.004% * 0.1886% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 37 12.16 +/- 0.58 0.003% * 0.1752% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 37 13.32 +/- 0.68 0.002% * 0.2782% (0.83 0.02 0.02) = 0.000% QD1 LEU 50 - HG LEU 37 16.85 +/- 0.70 0.000% * 0.2667% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 19.49 +/- 0.67 0.000% * 0.1136% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 42.85 +/- 8.35 0.000% * 0.0583% (0.17 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 5.67, residual support = 192.6: O T HA LEU 37 - HG LEU 37 3.62 +/- 0.31 99.853% * 97.7328% (0.83 5.67 192.60) = 99.999% kept HB THR 14 - HG LEU 37 11.99 +/- 1.32 0.114% * 0.3702% (0.89 0.02 0.02) = 0.000% HA VAL 84 - HG LEU 37 16.21 +/- 0.53 0.014% * 0.4092% (0.99 0.02 0.02) = 0.000% T HA GLU- 98 - HG LEU 37 20.62 +/- 2.01 0.004% * 0.3984% (0.96 0.02 0.02) = 0.000% T HA GLU- 89 - HG LEU 37 20.90 +/- 0.89 0.003% * 0.3448% (0.83 0.02 0.02) = 0.000% HA THR 85 - HG LEU 37 16.66 +/- 1.04 0.011% * 0.0637% (0.15 0.02 0.02) = 0.000% HA1 GLY 72 - HG LEU 37 22.55 +/- 0.76 0.002% * 0.1148% (0.28 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 37 53.76 +/-11.25 0.000% * 0.1851% (0.45 0.02 0.02) = 0.000% HA LYS+ 118 - HG LEU 37 62.38 +/-11.60 0.000% * 0.3811% (0.92 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.784, support = 5.52, residual support = 192.6: O T QD2 LEU 37 - QD1 LEU 37 2.06 +/- 0.05 99.776% * 97.0602% (0.78 5.52 192.60) = 99.999% kept QG2 ILE 9 - QD1 LEU 37 6.72 +/- 0.67 0.100% * 0.3159% (0.70 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 37 7.53 +/- 0.81 0.053% * 0.3445% (0.77 0.02 0.02) = 0.000% T QG2 VAL 39 - QD1 LEU 37 7.97 +/- 0.28 0.031% * 0.3042% (0.68 0.02 24.50) = 0.000% QG2 ILE 79 - QD1 LEU 37 8.94 +/- 0.46 0.016% * 0.2062% (0.46 0.02 0.02) = 0.000% QD1 LEU 68 - QD1 LEU 37 10.37 +/- 0.54 0.006% * 0.3610% (0.81 0.02 0.02) = 0.000% QD1 LEU 7 - QD1 LEU 37 10.15 +/- 0.64 0.007% * 0.1773% (0.40 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 37 11.60 +/- 0.71 0.003% * 0.2691% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 37 11.45 +/- 0.52 0.004% * 0.2209% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 37 12.33 +/- 0.45 0.002% * 0.3266% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - QD1 LEU 37 14.83 +/- 0.51 0.001% * 0.2645% (0.59 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 16.74 +/- 0.51 0.000% * 0.1497% (0.33 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 0.0199, residual support = 192.0: T HA LEU 37 - QD1 LEU 37 3.97 +/- 0.46 99.675% * 13.2009% (0.68 0.02 192.60) = 99.683% kept HB THR 14 - QD1 LEU 37 11.43 +/- 0.69 0.217% * 14.1738% (0.73 0.02 0.02) = 0.234% HA VAL 84 - QD1 LEU 37 15.15 +/- 0.64 0.035% * 15.6645% (0.81 0.02 0.02) = 0.041% T HA GLU- 98 - QD1 LEU 37 17.24 +/- 1.65 0.020% * 15.2523% (0.78 0.02 0.02) = 0.024% T HA GLU- 89 - QD1 LEU 37 19.15 +/- 0.56 0.009% * 13.2009% (0.68 0.02 0.02) = 0.009% HA THR 85 - QD1 LEU 37 15.32 +/- 0.93 0.035% * 2.4385% (0.13 0.02 0.02) = 0.006% HA1 GLY 72 - QD1 LEU 37 19.55 +/- 0.56 0.008% * 4.3942% (0.23 0.02 0.02) = 0.003% HA ARG+ 115 - QD1 LEU 37 43.85 +/- 9.33 0.000% * 7.0856% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QD1 LEU 37 51.06 +/- 9.55 0.000% * 14.5893% (0.75 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 18 structures by 0.42 A, eliminated. Peak unassigned. Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.151, support = 5.52, residual support = 192.6: O T QD1 LEU 37 - QD2 LEU 37 2.06 +/- 0.05 99.403% * 98.6824% (0.15 5.52 192.60) = 99.999% kept T QG1 VAL 39 - QD2 LEU 37 4.92 +/- 0.30 0.583% * 0.2455% (0.10 0.02 24.50) = 0.001% T QG2 THR 10 - QD2 LEU 37 10.33 +/- 0.61 0.007% * 0.3252% (0.14 0.02 0.02) = 0.000% QG1 VAL 73 - QD2 LEU 37 10.98 +/- 0.65 0.005% * 0.2455% (0.10 0.02 0.02) = 0.000% QG1 VAL 97 - QD2 LEU 37 13.52 +/- 2.17 0.002% * 0.2455% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 18.53 +/- 0.94 0.000% * 0.1341% (0.06 0.02 0.02) = 0.000% HG LEU 57 - QD2 LEU 37 18.44 +/- 0.72 0.000% * 0.1219% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.126, support = 0.02, residual support = 192.2: T HA LEU 37 - QD2 LEU 37 3.36 +/- 0.20 99.792% * 13.2009% (0.13 0.02 192.60) = 99.802% kept HB THR 14 - QD2 LEU 37 10.60 +/- 0.87 0.124% * 14.1738% (0.14 0.02 0.02) = 0.133% T HA VAL 84 - QD2 LEU 37 13.14 +/- 0.53 0.030% * 15.6645% (0.15 0.02 0.02) = 0.036% T HA GLU- 98 - QD2 LEU 37 16.05 +/- 2.00 0.013% * 15.2523% (0.15 0.02 0.02) = 0.015% T HA GLU- 89 - QD2 LEU 37 17.14 +/- 0.79 0.006% * 13.2009% (0.13 0.02 0.02) = 0.006% HA THR 85 - QD2 LEU 37 13.53 +/- 0.99 0.029% * 2.4385% (0.02 0.02 0.02) = 0.005% T HA1 GLY 72 - QD2 LEU 37 17.94 +/- 0.78 0.005% * 4.3942% (0.04 0.02 0.02) = 0.002% HA ARG+ 115 - QD2 LEU 37 44.49 +/- 9.03 0.000% * 7.0856% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - QD2 LEU 37 51.71 +/- 9.24 0.000% * 14.5893% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 13 structures by 0.43 A, eliminated. Peak unassigned. Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 10 chemical-shift based assignments, quality = 0.632, support = 7.06, residual support = 304.2: O T HB2 LEU 57 - HA LEU 57 3.02 +/- 0.00 75.286% * 41.7659% (0.65 7.14 317.55) = 89.454% kept HB3 LYS+ 58 - HA LEU 57 4.17 +/- 0.08 10.967% * 17.6802% (0.31 6.40 191.75) = 5.516% kept QD LYS+ 58 - HA LEU 57 6.09 +/- 0.97 4.407% * 39.9675% (0.69 6.46 191.75) = 5.011% kept HB3 GLN 49 - HA LEU 57 4.48 +/- 0.70 9.307% * 0.0700% (0.39 0.02 55.42) = 0.019% HG2 ARG+ 47 - HA LEU 57 11.76 +/- 0.68 0.023% * 0.1234% (0.68 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 57 14.38 +/- 0.54 0.007% * 0.0651% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LEU 57 18.77 +/- 0.88 0.001% * 0.1170% (0.65 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 57 17.21 +/- 0.70 0.002% * 0.0554% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 23.25 +/- 0.60 0.000% * 0.0344% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 59.51 +/-10.66 0.000% * 0.1212% (0.67 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.82, residual support = 317.5: O T HB3 LEU 57 - HA LEU 57 2.39 +/- 0.01 99.791% * 98.6988% (0.60 6.82 317.55) = 100.000% kept QG2 THR 10 - HA LEU 57 8.18 +/- 0.67 0.069% * 0.2645% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 57 7.55 +/- 0.90 0.131% * 0.0515% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA LEU 57 14.21 +/- 0.76 0.002% * 0.3309% (0.68 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 57 12.64 +/- 0.33 0.005% * 0.0585% (0.12 0.02 0.02) = 0.000% HB3 LEU 68 - HA LEU 57 15.12 +/- 0.69 0.002% * 0.0515% (0.11 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 19.92 +/- 0.36 0.000% * 0.1031% (0.21 0.02 0.02) = 0.000% QG2 THR 111 - HA LEU 57 46.90 +/- 8.26 0.000% * 0.3273% (0.67 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 67.75 +/-11.78 0.000% * 0.1139% (0.23 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 506 (0.94, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.68, support = 6.85, residual support = 317.5: O T HG LEU 57 - HA LEU 57 3.34 +/- 0.13 99.426% * 99.2539% (0.68 6.85 317.55) = 99.998% kept QG2 THR 10 - HA LEU 57 8.18 +/- 0.67 0.546% * 0.2762% (0.65 0.02 0.02) = 0.002% T HG3 ARG+ 74 - HA LEU 57 14.52 +/- 1.07 0.017% * 0.2918% (0.68 0.02 0.02) = 0.000% QG2 VAL 43 - HA LEU 57 15.94 +/- 0.72 0.009% * 0.0579% (0.14 0.02 0.02) = 0.000% QD1 LEU 37 - HA LEU 57 19.40 +/- 0.59 0.003% * 0.1202% (0.28 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.75, residual support = 317.5: T QD1 LEU 57 - HA LEU 57 3.84 +/- 0.13 95.357% * 98.7851% (0.68 6.75 317.55) = 99.988% kept QD1 ILE 79 - HA LEU 57 7.08 +/- 0.44 2.595% * 0.2926% (0.68 0.02 0.02) = 0.008% QG1 VAL 82 - HA LEU 57 9.25 +/- 0.66 0.553% * 0.2364% (0.55 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 57 8.18 +/- 0.67 1.131% * 0.0988% (0.23 0.02 0.02) = 0.001% QG2 VAL 73 - HA LEU 57 9.79 +/- 0.26 0.356% * 0.2946% (0.68 0.02 0.02) = 0.001% QG2 VAL 4 - HA LEU 57 18.74 +/- 0.30 0.007% * 0.2926% (0.68 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 7.14, residual support = 317.5: O T HA LEU 57 - HB2 LEU 57 3.02 +/- 0.00 100.000% *100.0000% (0.55 7.14 317.55) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.82, residual support = 317.5: O T HA LEU 57 - HB3 LEU 57 2.39 +/- 0.01 100.000% *100.0000% (0.72 6.82 317.55) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 512 (1.58, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 7.15, residual support = 317.5: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 99.668% * 98.0715% (0.82 7.15 317.55) = 99.999% kept HB3 GLN 49 - HB3 LEU 57 4.95 +/- 0.71 0.264% * 0.1417% (0.42 0.02 55.42) = 0.000% QD LYS+ 58 - HB3 LEU 57 7.96 +/- 0.96 0.024% * 0.3099% (0.93 0.02 191.75) = 0.000% HB3 LYS+ 58 - HB3 LEU 57 6.40 +/- 0.07 0.042% * 0.1465% (0.44 0.02 191.75) = 0.000% HG2 ARG+ 47 - HB3 LEU 57 11.24 +/- 0.76 0.002% * 0.3051% (0.91 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 57 15.74 +/- 0.55 0.000% * 0.1300% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 57 19.98 +/- 0.89 0.000% * 0.3133% (0.94 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 19.09 +/- 0.71 0.000% * 0.1790% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 20.64 +/- 0.31 0.000% * 0.0488% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 23.79 +/- 0.75 0.000% * 0.0626% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 60.07 +/-10.79 0.000% * 0.2918% (0.87 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 7.15, residual support = 317.5: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 99.996% * 98.8277% (0.80 7.15 317.55) = 100.000% kept QG2 THR 10 - HB2 LEU 57 9.65 +/- 0.67 0.004% * 0.2143% (0.62 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB2 LEU 57 16.56 +/- 0.79 0.000% * 0.2620% (0.76 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 14.25 +/- 0.55 0.000% * 0.1039% (0.30 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 20.88 +/- 0.50 0.000% * 0.1568% (0.46 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 48.15 +/- 8.14 0.000% * 0.2673% (0.78 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 68.98 +/-11.82 0.000% * 0.1680% (0.49 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 514 (0.94, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.742, support = 7.44, residual support = 317.5: O T HG LEU 57 - HB2 LEU 57 2.43 +/- 0.03 99.957% * 99.1588% (0.74 7.44 317.55) = 100.000% kept QG2 THR 10 - HB2 LEU 57 9.65 +/- 0.67 0.028% * 0.2709% (0.75 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 11.11 +/- 0.30 0.011% * 0.0446% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 16.93 +/- 1.14 0.001% * 0.2732% (0.76 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 14.90 +/- 1.05 0.002% * 0.0446% (0.12 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.31 +/- 0.62 0.000% * 0.1635% (0.46 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 22.31 +/- 1.87 0.000% * 0.0446% (0.12 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 515 (0.94, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.925, support = 6.72, residual support = 317.5: O T HG LEU 57 - HB3 LEU 57 3.00 +/- 0.14 99.725% * 99.2296% (0.93 6.72 317.55) = 99.999% kept QG2 THR 10 - HB3 LEU 57 8.19 +/- 0.67 0.266% * 0.2840% (0.89 0.02 0.02) = 0.001% T HG3 ARG+ 74 - HB3 LEU 57 16.87 +/- 1.08 0.004% * 0.2986% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HB3 LEU 57 16.36 +/- 0.79 0.004% * 0.0528% (0.17 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 LEU 57 20.07 +/- 0.67 0.001% * 0.1351% (0.42 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 6.57, residual support = 317.5: O T QD1 LEU 57 - HB3 LEU 57 2.43 +/- 0.18 99.754% * 98.7517% (0.94 6.57 317.55) = 99.999% kept QD1 ILE 79 - HB3 LEU 57 8.47 +/- 0.52 0.071% * 0.3006% (0.94 0.02 0.02) = 0.000% QG1 VAL 82 - HB3 LEU 57 8.57 +/- 0.75 0.064% * 0.2429% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 57 8.19 +/- 0.67 0.100% * 0.1015% (0.32 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 57 11.55 +/- 0.27 0.010% * 0.3026% (0.94 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 57 20.52 +/- 0.30 0.000% * 0.3006% (0.94 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.81, residual support = 317.5: O T QD2 LEU 57 - HB3 LEU 57 2.52 +/- 0.03 100.000% *100.0000% (0.94 6.81 317.55) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 7.01, residual support = 317.5: O T QD1 LEU 57 - HB2 LEU 57 2.28 +/- 0.04 99.934% * 98.8297% (0.80 7.01 317.55) = 100.000% kept QD1 ILE 79 - HB2 LEU 57 9.28 +/- 0.49 0.023% * 0.2819% (0.80 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 LEU 57 9.76 +/- 0.79 0.019% * 0.2277% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 9.65 +/- 0.67 0.019% * 0.0952% (0.27 0.02 0.02) = 0.000% T QG2 VAL 73 - HB2 LEU 57 12.12 +/- 0.27 0.005% * 0.2837% (0.80 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 57 21.16 +/- 0.28 0.000% * 0.2819% (0.80 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 7.34, residual support = 317.5: O T QD2 LEU 57 - HB2 LEU 57 3.21 +/- 0.00 100.000% *100.0000% (0.80 7.34 317.55) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 7.0, residual support = 317.5: O T QD1 LEU 57 - HG LEU 57 2.10 +/- 0.01 99.642% * 97.4131% (0.17 7.00 317.55) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 5.90 +/- 0.62 0.267% * 0.2796% (0.17 0.02 3.97) = 0.001% QD1 ILE 79 - HG LEU 57 8.20 +/- 0.53 0.030% * 0.2784% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 9.15 +/- 0.76 0.017% * 0.2778% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.19 +/- 0.82 0.016% * 0.2249% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.97 +/- 0.96 0.010% * 0.2778% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 11.10 +/- 0.33 0.005% * 0.2802% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.94 +/- 0.70 0.010% * 0.0940% (0.06 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 15.03 +/- 1.00 0.001% * 0.2778% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.04 +/- 0.98 0.000% * 0.2244% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.96 +/- 0.55 0.001% * 0.0938% (0.06 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 20.35 +/- 0.30 0.000% * 0.2784% (0.17 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 7.24, residual support = 317.5: O T QD2 LEU 57 - HG LEU 57 2.12 +/- 0.00 99.998% * 99.7252% (0.18 7.24 317.55) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 12.73 +/- 0.98 0.002% * 0.2748% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.165, support = 6.03, residual support = 207.9: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 95.863% * 51.7411% (0.17 6.00 203.66) = 96.258% kept O T HB3 LEU 57 - HG LEU 57 3.00 +/- 0.14 4.109% * 46.9265% (0.13 6.72 317.55) = 3.742% kept HB3 LEU 68 - HG3 ARG+ 74 7.36 +/- 0.63 0.020% * 0.0406% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.94 +/- 0.70 0.003% * 0.1462% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.37 +/- 0.95 0.003% * 0.0407% (0.04 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 15.73 +/- 0.96 0.000% * 0.1729% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.96 +/- 0.55 0.000% * 0.1458% (0.14 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 16.87 +/- 1.08 0.000% * 0.1393% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 14.02 +/- 0.97 0.000% * 0.0406% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 15.24 +/- 1.11 0.000% * 0.0282% (0.03 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 16.18 +/- 0.74 0.000% * 0.0407% (0.04 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 19.70 +/- 0.48 0.000% * 0.0407% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 20.04 +/- 1.26 0.000% * 0.0281% (0.03 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 23.83 +/- 0.82 0.000% * 0.0406% (0.04 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 44.15 +/- 9.11 0.000% * 0.1683% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 46.87 +/- 7.82 0.000% * 0.1687% (0.16 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 64.69 +/-12.20 0.000% * 0.0455% (0.04 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 67.87 +/-11.32 0.000% * 0.0456% (0.04 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0995, support = 6.85, residual support = 317.5: O T HA LEU 57 - HG LEU 57 3.34 +/- 0.13 99.983% * 99.7094% (0.10 6.85 317.55) = 100.000% kept T HA LEU 57 - HG3 ARG+ 74 14.52 +/- 1.07 0.017% * 0.2906% (0.10 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 525 (0.71, 0.71, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 57 - QD1 LEU 57 (1.00) kept Peak 526 (0.13, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.92, residual support = 317.5: O T QD2 LEU 57 - QD1 LEU 57 2.04 +/- 0.02 100.000% *100.0000% (1.00 6.92 317.55) = 100.000% kept Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 527 (0.94, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 7.0, residual support = 317.5: O T HG LEU 57 - QD1 LEU 57 2.10 +/- 0.01 99.938% * 99.1503% (0.95 7.00 317.55) = 100.000% kept QG2 THR 10 - QD1 LEU 57 7.82 +/- 0.52 0.041% * 0.2814% (0.94 0.02 0.02) = 0.000% T QG1 VAL 73 - QD1 LEU 57 9.14 +/- 0.43 0.016% * 0.0405% (0.14 0.02 0.02) = 0.000% T HG3 ARG+ 74 - QD1 LEU 57 15.03 +/- 1.00 0.001% * 0.2891% (0.97 0.02 0.02) = 0.000% QG1 VAL 39 - QD1 LEU 57 11.29 +/- 0.82 0.005% * 0.0405% (0.14 0.02 0.02) = 0.000% QD1 LEU 37 - QD1 LEU 57 16.94 +/- 0.55 0.000% * 0.1576% (0.53 0.02 0.02) = 0.000% QG1 VAL 97 - QD1 LEU 57 17.17 +/- 1.66 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 528 (1.57, 0.71, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 7.01, residual support = 317.5: O T HB2 LEU 57 - QD1 LEU 57 2.28 +/- 0.04 96.002% * 97.9867% (0.84 7.01 317.55) = 99.994% kept HB3 GLN 49 - QD1 LEU 57 4.16 +/- 0.60 3.503% * 0.1375% (0.41 0.02 55.42) = 0.005% HB3 LYS+ 58 - QD1 LEU 57 6.26 +/- 0.44 0.292% * 0.1569% (0.47 0.02 191.75) = 0.000% QD LYS+ 58 - QD1 LEU 57 7.28 +/- 0.72 0.126% * 0.3229% (0.97 0.02 191.75) = 0.000% HG2 ARG+ 47 - QD1 LEU 57 7.88 +/- 0.83 0.071% * 0.3165% (0.95 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 57 12.47 +/- 0.47 0.004% * 0.1256% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 57 16.78 +/- 0.86 0.001% * 0.3338% (1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QD1 LEU 57 16.05 +/- 0.70 0.001% * 0.2029% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 57 17.58 +/- 0.43 0.000% * 0.0586% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - QD1 LEU 57 19.99 +/- 0.65 0.000% * 0.0586% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 57 49.56 +/- 8.73 0.000% * 0.3000% (0.90 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.16, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 6.57, residual support = 317.5: O T HB3 LEU 57 - QD1 LEU 57 2.43 +/- 0.18 99.875% * 98.7633% (0.95 6.57 317.55) = 100.000% kept QG2 THR 10 - QD1 LEU 57 7.82 +/- 0.52 0.101% * 0.2493% (0.78 0.02 0.02) = 0.000% HG13 ILE 48 - QD1 LEU 57 10.34 +/- 0.68 0.020% * 0.0793% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 LEU 57 14.80 +/- 0.75 0.003% * 0.3171% (1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD1 LEU 57 15.81 +/- 0.53 0.001% * 0.1307% (0.41 0.02 0.02) = 0.000% QG2 THR 111 - QD1 LEU 57 39.03 +/- 6.69 0.000% * 0.3178% (1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 LEU 57 56.48 +/- 9.68 0.000% * 0.1425% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.42, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 6.75, residual support = 317.5: T HA LEU 57 - QD1 LEU 57 3.84 +/- 0.13 100.000% *100.0000% (0.61 6.75 317.55) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.92, residual support = 317.5: O T QD1 LEU 57 - QD2 LEU 57 2.04 +/- 0.02 99.440% * 98.8144% (0.99 6.92 317.55) = 99.999% kept QD1 ILE 79 - QD2 LEU 57 5.44 +/- 0.45 0.310% * 0.2855% (0.99 0.02 0.02) = 0.001% QG1 VAL 82 - QD2 LEU 57 6.30 +/- 0.63 0.139% * 0.2307% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 57 6.77 +/- 0.52 0.084% * 0.0964% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - QD2 LEU 57 8.12 +/- 0.26 0.026% * 0.2875% (1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QD2 LEU 57 15.80 +/- 0.27 0.000% * 0.2855% (0.99 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 534 (0.94, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 7.24, residual support = 317.5: O T HG LEU 57 - QD2 LEU 57 2.12 +/- 0.00 99.890% * 99.2941% (0.99 7.24 317.55) = 100.000% kept QG2 THR 10 - QD2 LEU 57 6.77 +/- 0.52 0.103% * 0.2613% (0.94 0.02 0.02) = 0.000% T HG3 ARG+ 74 - QD2 LEU 57 12.73 +/- 0.98 0.002% * 0.2761% (1.00 0.02 0.02) = 0.000% QG2 VAL 43 - QD2 LEU 57 11.85 +/- 0.66 0.003% * 0.0548% (0.20 0.02 0.02) = 0.000% QD1 LEU 37 - QD2 LEU 57 15.40 +/- 0.49 0.001% * 0.1138% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.81, residual support = 317.5: O T HB3 LEU 57 - QD2 LEU 57 2.52 +/- 0.03 99.637% * 98.8069% (0.92 6.81 317.55) = 99.999% kept QG2 THR 10 - QD2 LEU 57 6.77 +/- 0.52 0.295% * 0.2475% (0.79 0.02 0.02) = 0.001% HG13 ILE 48 - QD2 LEU 57 8.77 +/- 0.45 0.059% * 0.0700% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD2 LEU 57 12.57 +/- 0.70 0.007% * 0.3145% (1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD2 LEU 57 15.05 +/- 0.34 0.002% * 0.1180% (0.38 0.02 0.02) = 0.000% QG2 THR 111 - QD2 LEU 57 37.96 +/- 6.69 0.000% * 0.3138% (1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD2 LEU 57 55.47 +/- 9.48 0.000% * 0.1293% (0.41 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 536 (1.58, 0.13, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.625, support = 6.33, residual support = 128.1: HB3 GLN 49 - QD2 LEU 57 2.24 +/- 0.65 81.497% * 22.2916% (0.53 5.84 55.42) = 70.345% kept O T HB2 LEU 57 - QD2 LEU 57 3.21 +/- 0.00 13.490% * 49.1757% (0.92 7.34 317.55) = 25.687% kept HB3 LYS+ 58 - QD2 LEU 57 3.97 +/- 0.14 3.682% * 27.7867% (0.45 8.47 191.75) = 3.961% kept QD LYS+ 58 - QD2 LEU 57 5.64 +/- 0.57 1.251% * 0.1448% (1.00 0.02 191.75) = 0.007% HG2 ARG+ 47 - QD2 LEU 57 7.51 +/- 0.59 0.069% * 0.1438% (0.99 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 57 10.98 +/- 0.48 0.008% * 0.0706% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 57 14.67 +/- 0.79 0.001% * 0.1400% (0.97 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 57 14.17 +/- 0.55 0.002% * 0.0706% (0.49 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 57 18.34 +/- 0.53 0.000% * 0.0362% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 57 48.50 +/- 8.61 0.000% * 0.1400% (0.97 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 6.93, residual support = 317.5: T HA LEU 57 - QD2 LEU 57 1.92 +/- 0.04 100.000% *100.0000% (0.69 6.93 317.55) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 6.31, residual support = 200.9: T QD2 LEU 61 - HA LEU 61 2.66 +/- 0.49 97.084% * 99.1578% (0.64 6.31 200.89) = 99.996% kept T QD2 LEU 28 - HA LEU 61 5.33 +/- 0.20 2.255% * 0.1295% (0.26 0.02 24.98) = 0.003% T HG LEU 71 - HA LEU 61 7.09 +/- 0.34 0.421% * 0.1533% (0.31 0.02 0.27) = 0.001% QG2 ILE 79 - HA LEU 61 8.41 +/- 0.38 0.144% * 0.1074% (0.22 0.02 0.02) = 0.000% QD2 LEU 7 - HA LEU 61 10.46 +/- 0.54 0.042% * 0.1074% (0.22 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 61 10.32 +/- 0.31 0.038% * 0.0972% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 13.14 +/- 0.48 0.009% * 0.1988% (0.40 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 61 14.34 +/- 0.46 0.006% * 0.0486% (0.10 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 5.31, residual support = 200.9: T QD1 LEU 61 - HA LEU 61 2.56 +/- 0.77 96.891% * 99.2825% (0.63 5.31 200.89) = 99.991% kept QG2 ILE 48 - HA LEU 61 5.49 +/- 0.15 3.059% * 0.2881% (0.49 0.02 25.80) = 0.009% QD2 LEU 35 - HA LEU 61 11.75 +/- 0.55 0.033% * 0.2590% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 13.14 +/- 0.48 0.017% * 0.1704% (0.29 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 6.0, residual support = 200.9: O T HB3 LEU 61 - HA LEU 61 2.49 +/- 0.05 99.819% * 99.2639% (0.60 6.00 200.89) = 100.000% kept HG LEU 50 - HA LEU 61 8.44 +/- 0.33 0.069% * 0.1080% (0.20 0.02 7.02) = 0.000% HG LEU 31 - HA LEU 61 9.56 +/- 0.55 0.034% * 0.1703% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 61 8.36 +/- 0.26 0.072% * 0.0483% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 13.14 +/- 0.48 0.005% * 0.1975% (0.36 0.02 0.02) = 0.000% QG2 THR 85 - HA LEU 61 16.30 +/- 0.48 0.001% * 0.2122% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 200.9: O HG LEU 61 - HA LEU 61 3.59 +/- 0.20 97.942% * 98.4014% (0.64 6.00 200.89) = 99.995% kept HG2 LYS+ 66 - HA LEU 61 7.50 +/- 0.30 1.272% * 0.2740% (0.53 0.02 0.02) = 0.004% HB3 LYS+ 58 - HA LEU 61 8.36 +/- 0.26 0.660% * 0.2123% (0.41 0.02 0.02) = 0.001% QD LYS+ 69 - HA LEU 61 12.04 +/- 0.64 0.075% * 0.1857% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LEU 61 13.47 +/- 0.41 0.037% * 0.3216% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LEU 61 18.35 +/- 0.83 0.006% * 0.3281% (0.64 0.02 0.02) = 0.000% QD LYS+ 21 - HA LEU 61 18.14 +/- 0.60 0.006% * 0.0912% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 63.86 +/-10.08 0.000% * 0.1857% (0.36 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.14 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 200.9: O T HB2 LEU 61 - HA LEU 61 3.02 +/- 0.00 93.500% * 98.6311% (0.64 6.00 200.89) = 99.994% kept HB3 LEU 71 - HA LEU 61 5.05 +/- 0.42 4.863% * 0.0651% (0.13 0.02 0.27) = 0.003% QD1 LEU 71 - HA LEU 61 6.02 +/- 0.29 1.536% * 0.1474% (0.29 0.02 0.27) = 0.002% HB3 LYS+ 66 - HA LEU 61 10.05 +/- 0.27 0.070% * 0.3035% (0.59 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 61 12.09 +/- 0.21 0.023% * 0.1234% (0.24 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 16.57 +/- 0.44 0.003% * 0.2258% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 61 18.87 +/- 0.34 0.002% * 0.3110% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 16.90 +/- 0.75 0.003% * 0.0576% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 40.12 +/- 5.13 0.000% * 0.1352% (0.26 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 6.0, residual support = 200.9: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 98.517% * 98.6311% (0.52 6.00 200.89) = 99.999% kept QD1 LEU 71 - HB3 LEU 61 4.25 +/- 0.21 0.510% * 0.1474% (0.23 0.02 0.27) = 0.001% HB3 LEU 71 - HB3 LEU 61 3.85 +/- 0.25 0.965% * 0.0651% (0.10 0.02 0.27) = 0.001% HB3 LYS+ 66 - HB3 LEU 61 8.77 +/- 0.33 0.006% * 0.3035% (0.48 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 61 12.13 +/- 0.30 0.001% * 0.1234% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 15.23 +/- 0.34 0.000% * 0.2258% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 LEU 61 17.09 +/- 0.35 0.000% * 0.3110% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 14.68 +/- 0.79 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 38.61 +/- 5.23 0.000% * 0.1352% (0.21 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.25, 1.77, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.515, support = 6.0, residual support = 200.9: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 99.956% * 99.1771% (0.52 6.00 200.89) = 100.000% kept HG LEU 31 - HB2 LEU 61 7.02 +/- 0.49 0.027% * 0.2406% (0.37 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 61 8.16 +/- 0.35 0.010% * 0.1743% (0.27 0.02 7.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 9.10 +/- 0.39 0.005% * 0.0512% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.78 +/- 0.49 0.001% * 0.1814% (0.28 0.02 0.02) = 0.000% QG2 THR 85 - HB2 LEU 61 14.52 +/- 0.49 0.000% * 0.1244% (0.19 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 52.30 +/- 8.10 0.000% * 0.0511% (0.08 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.82, 1.25, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.476, support = 6.11, residual support = 185.1: O T QD2 LEU 61 - HB3 LEU 61 3.00 +/- 0.32 67.602% * 81.1793% (0.51 6.31 200.89) = 91.012% kept QD2 LEU 28 - HB3 LEU 61 3.48 +/- 0.31 29.945% * 18.0871% (0.18 4.04 24.98) = 8.982% kept HG LEU 71 - HB3 LEU 61 5.56 +/- 0.27 1.980% * 0.1486% (0.29 0.02 0.27) = 0.005% T QG2 ILE 79 - HB3 LEU 61 7.43 +/- 0.43 0.306% * 0.1079% (0.21 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 61 10.09 +/- 0.36 0.048% * 0.0985% (0.19 0.02 0.02) = 0.000% QD2 LEU 7 - HB3 LEU 61 9.70 +/- 0.53 0.065% * 0.0730% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 13.07 +/- 0.48 0.010% * 0.1672% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 61 11.41 +/- 0.29 0.023% * 0.0405% (0.08 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 LEU 61 12.58 +/- 0.50 0.013% * 0.0460% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 61 13.60 +/- 0.58 0.008% * 0.0519% (0.10 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 554 (0.75, 1.25, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 200.9: O T QD1 LEU 61 - HB3 LEU 61 2.43 +/- 0.23 96.739% * 99.3152% (0.52 5.31 200.89) = 99.991% kept QG2 ILE 48 - HB3 LEU 61 4.43 +/- 0.24 3.239% * 0.2720% (0.37 0.02 25.80) = 0.009% QD2 LEU 35 - HB3 LEU 61 10.62 +/- 0.58 0.017% * 0.2423% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 13.07 +/- 0.48 0.005% * 0.1704% (0.23 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 555 (0.75, 1.77, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 4.83, residual support = 165.4: O T QD1 LEU 61 - HB2 LEU 61 2.92 +/- 0.45 61.068% * 71.2483% (0.52 5.31 200.89) = 79.736% kept T QG2 ILE 48 - HB2 LEU 61 3.20 +/- 0.24 38.858% * 28.4556% (0.37 2.92 25.80) = 20.264% kept QD2 LEU 35 - HB2 LEU 61 9.52 +/- 0.51 0.059% * 0.1739% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.78 +/- 0.49 0.016% * 0.1222% (0.23 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.82, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.484, support = 6.09, residual support = 189.3: O QD2 LEU 61 - HB2 LEU 61 2.53 +/- 0.44 69.275% * 85.3210% (0.51 6.31 200.89) = 93.388% kept T QD2 LEU 28 - HB2 LEU 61 2.96 +/- 0.26 30.085% * 13.9080% (0.18 2.96 24.98) = 6.611% kept QG2 ILE 79 - HB2 LEU 61 6.39 +/- 0.35 0.346% * 0.1134% (0.21 0.02 0.02) = 0.001% T HG LEU 71 - HB2 LEU 61 7.01 +/- 0.35 0.172% * 0.1562% (0.29 0.02 0.27) = 0.000% QG2 VAL 84 - HB2 LEU 61 8.81 +/- 0.36 0.049% * 0.1035% (0.19 0.02 0.02) = 0.000% QD2 LEU 7 - HB2 LEU 61 9.51 +/- 0.52 0.028% * 0.0767% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.78 +/- 0.49 0.009% * 0.1757% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 61 10.27 +/- 0.29 0.019% * 0.0426% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 11.43 +/- 0.49 0.010% * 0.0483% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 61 12.23 +/- 0.55 0.006% * 0.0546% (0.10 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 1 diagonal assignment: * QD2 LEU 61 - QD2 LEU 61 (1.00) kept Peak 560 (1.25, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 200.8: O T HB3 LEU 61 - QD2 LEU 61 3.00 +/- 0.32 80.825% * 99.1066% (0.99 6.31 200.89) = 99.970% kept HG LEU 50 - QD2 LEU 61 4.57 +/- 0.33 8.278% * 0.1794% (0.57 0.02 7.02) = 0.019% HG LEU 31 - QD2 LEU 61 6.18 +/- 0.93 2.189% * 0.2422% (0.76 0.02 0.02) = 0.007% T HG13 ILE 79 - QD2 LEU 61 5.43 +/- 0.84 4.764% * 0.0429% (0.14 0.02 0.02) = 0.003% HB3 LYS+ 58 - QD2 LEU 61 5.23 +/- 0.41 3.788% * 0.0499% (0.16 0.02 0.02) = 0.002% QG2 THR 10 - QD2 LEU 61 9.16 +/- 0.78 0.139% * 0.1726% (0.54 0.02 0.02) = 0.000% QG2 THR 85 - QD2 LEU 61 13.30 +/- 0.75 0.013% * 0.1081% (0.34 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 61 16.93 +/- 1.73 0.004% * 0.0429% (0.14 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 61 44.56 +/- 7.38 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.55, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 6.31, residual support = 200.9: O HG LEU 61 - QD2 LEU 61 2.12 +/- 0.01 99.382% * 98.4350% (0.95 6.31 200.89) = 99.999% kept HB3 LYS+ 58 - QD2 LEU 61 5.23 +/- 0.41 0.498% * 0.2039% (0.62 0.02 0.02) = 0.001% T HG2 LYS+ 66 - QD2 LEU 61 7.04 +/- 0.68 0.091% * 0.2133% (0.65 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 61 9.77 +/- 0.87 0.012% * 0.2520% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD2 LEU 61 10.44 +/- 0.61 0.007% * 0.3269% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD2 LEU 61 13.18 +/- 1.03 0.002% * 0.3120% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 61 10.90 +/- 1.07 0.007% * 0.0822% (0.25 0.02 0.02) = 0.000% QD LYS+ 21 - QD2 LEU 61 13.20 +/- 0.58 0.002% * 0.0509% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - QD2 LEU 61 53.22 +/- 8.88 0.000% * 0.1238% (0.38 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 562 (4.65, 0.81, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.31, residual support = 200.9: T HA LEU 61 - QD2 LEU 61 2.66 +/- 0.49 99.343% * 98.8644% (0.97 6.31 200.89) = 99.998% kept HA ARG+ 47 - QD2 LEU 61 7.28 +/- 0.86 0.550% * 0.3218% (0.99 0.02 0.02) = 0.002% HA SER 67 - QD2 LEU 61 8.99 +/- 0.54 0.088% * 0.3133% (0.97 0.02 0.02) = 0.000% HA PRO 17 - QD2 LEU 61 13.84 +/- 1.20 0.010% * 0.2358% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 61 16.42 +/- 1.02 0.003% * 0.1838% (0.57 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 61 14.90 +/- 0.86 0.006% * 0.0810% (0.25 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 5.72, residual support = 200.9: O QD2 LEU 61 - QD1 LEU 61 2.05 +/- 0.04 88.670% * 98.9901% (0.93 5.72 200.89) = 99.983% kept QD2 LEU 28 - QD1 LEU 61 3.68 +/- 0.92 10.089% * 0.1311% (0.35 0.02 24.98) = 0.015% HG LEU 71 - QD1 LEU 61 4.82 +/- 0.68 0.724% * 0.1838% (0.49 0.02 0.27) = 0.002% QG2 ILE 79 - QD1 LEU 61 5.79 +/- 1.16 0.410% * 0.1311% (0.35 0.02 0.02) = 0.001% QD2 LEU 7 - QD1 LEU 61 6.72 +/- 0.63 0.078% * 0.1079% (0.29 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 61 10.20 +/- 0.92 0.007% * 0.2215% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 61 9.33 +/- 0.86 0.012% * 0.1192% (0.32 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 61 10.21 +/- 1.15 0.007% * 0.0539% (0.15 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 11.77 +/- 1.14 0.003% * 0.0612% (0.16 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.24, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 5.31, residual support = 200.9: O T HB3 LEU 61 - QD1 LEU 61 2.43 +/- 0.23 96.500% * 99.1691% (0.93 5.31 200.89) = 99.994% kept HG LEU 50 - QD1 LEU 61 5.11 +/- 0.41 1.848% * 0.1548% (0.39 0.02 7.02) = 0.003% HG LEU 31 - QD1 LEU 61 6.30 +/- 1.19 1.000% * 0.2284% (0.57 0.02 0.02) = 0.002% HB3 LYS+ 58 - QD1 LEU 61 5.91 +/- 0.44 0.612% * 0.0550% (0.14 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 61 10.20 +/- 0.92 0.036% * 0.2094% (0.52 0.02 0.02) = 0.000% QG2 THR 85 - QD1 LEU 61 14.12 +/- 1.02 0.004% * 0.1833% (0.46 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.31, residual support = 200.9: O HG LEU 61 - QD1 LEU 61 2.10 +/- 0.01 99.443% * 98.1468% (0.89 5.31 200.89) = 99.999% kept HG2 LYS+ 66 - QD1 LEU 61 5.75 +/- 0.65 0.285% * 0.2526% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 LEU 61 5.91 +/- 0.44 0.225% * 0.2414% (0.58 0.02 0.02) = 0.001% QD LYS+ 69 - QD1 LEU 61 8.69 +/- 0.72 0.023% * 0.2984% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 61 9.34 +/- 0.62 0.014% * 0.3871% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 61 11.01 +/- 1.46 0.007% * 0.0974% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 61 13.52 +/- 1.43 0.002% * 0.3694% (0.89 0.02 0.02) = 0.000% QD LYS+ 21 - QD1 LEU 61 13.07 +/- 0.74 0.002% * 0.0603% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 52.96 +/- 8.48 0.000% * 0.1466% (0.35 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 567 (1.77, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.939, support = 5.3, residual support = 200.5: O T HB2 LEU 61 - QD1 LEU 61 2.92 +/- 0.45 29.432% * 98.4570% (0.94 5.31 200.89) = 99.808% kept HB3 LEU 71 - QD1 LEU 61 2.53 +/- 0.74 66.230% * 0.0733% (0.19 0.02 0.27) = 0.167% QD1 LEU 71 - QD1 LEU 61 3.82 +/- 0.58 4.244% * 0.1661% (0.42 0.02 0.27) = 0.024% HB3 LYS+ 66 - QD1 LEU 61 7.97 +/- 0.74 0.055% * 0.3421% (0.87 0.02 0.02) = 0.001% QB ARG+ 78 - QD1 LEU 61 8.61 +/- 0.56 0.031% * 0.1391% (0.35 0.02 0.02) = 0.000% QB GLU- 3 - QD1 LEU 61 11.96 +/- 0.59 0.004% * 0.2545% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD1 LEU 61 13.84 +/- 1.15 0.002% * 0.3505% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD1 LEU 61 12.92 +/- 1.28 0.003% * 0.0649% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 61 33.27 +/- 4.73 0.000% * 0.1523% (0.39 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) kept HA LEU 35 - HA LEU 35 (0.15) kept Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 6.28, residual support = 222.2: T QD2 LEU 71 - HA LEU 71 2.42 +/- 0.10 94.467% * 97.0538% (0.27 6.28 222.26) = 99.991% kept QB ALA 81 - HA LEU 35 4.02 +/- 0.34 5.292% * 0.1434% (0.13 0.02 2.60) = 0.008% HB3 LEU 50 - HA LEU 71 7.53 +/- 0.18 0.107% * 0.3089% (0.27 0.02 0.02) = 0.000% T QD2 LEU 71 - HA MET 26 8.07 +/- 0.23 0.071% * 0.2736% (0.24 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 8.93 +/- 0.59 0.042% * 0.3770% (0.34 0.02 4.36) = 0.000% T QD2 LEU 71 - HA LEU 35 12.79 +/- 0.35 0.005% * 0.3426% (0.30 0.02 0.02) = 0.000% HB3 LEU 50 - HA LEU 35 13.78 +/- 0.42 0.003% * 0.3426% (0.30 0.02 0.02) = 0.000% HB3 LEU 50 - HA MET 26 14.34 +/- 0.34 0.002% * 0.2736% (0.24 0.02 0.02) = 0.000% QB ALA 81 - HA LEU 71 12.77 +/- 0.42 0.005% * 0.1293% (0.11 0.02 0.02) = 0.000% QB ALA 81 - HA MET 26 12.55 +/- 0.50 0.005% * 0.1145% (0.10 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.78 +/- 0.41 0.001% * 0.3399% (0.30 0.02 0.02) = 0.000% T QG2 THR 10 - HA MET 26 17.43 +/- 0.29 0.001% * 0.3011% (0.27 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 6.22, residual support = 222.3: O T QD2 LEU 71 - HB3 LEU 71 2.17 +/- 0.07 99.732% * 99.1821% (0.95 6.22 222.26) = 99.999% kept HB3 LEU 50 - HB3 LEU 71 5.90 +/- 0.19 0.259% * 0.3191% (0.95 0.02 0.02) = 0.001% QB ALA 81 - HB3 LEU 71 10.75 +/- 0.43 0.007% * 0.1823% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 13.93 +/- 0.38 0.001% * 0.3165% (0.94 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 573 (0.83, 1.75, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.936, support = 6.2, residual support = 222.1: O T HG LEU 71 - HB3 LEU 71 3.00 +/- 0.00 72.511% * 98.1428% (0.94 6.21 222.26) = 99.931% kept QD2 LEU 61 - HB3 LEU 71 3.80 +/- 0.72 26.232% * 0.1826% (0.54 0.02 0.27) = 0.067% QD1 LEU 68 - HB3 LEU 71 6.20 +/- 0.15 0.945% * 0.0804% (0.24 0.02 44.88) = 0.001% QG2 ILE 79 - HB3 LEU 71 7.84 +/- 0.33 0.231% * 0.2893% (0.86 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 71 10.68 +/- 0.44 0.037% * 0.1570% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 71 12.87 +/- 0.34 0.012% * 0.2798% (0.83 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 71 13.10 +/- 0.43 0.011% * 0.1956% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 13.93 +/- 0.38 0.007% * 0.2175% (0.64 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 71 14.37 +/- 0.23 0.006% * 0.1826% (0.54 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 71 15.45 +/- 0.47 0.004% * 0.2086% (0.62 0.02 0.02) = 0.000% T QD2 LEU 37 - HB3 LEU 71 14.68 +/- 0.82 0.006% * 0.0638% (0.19 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.75, 1.94, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 5.4, residual support = 222.3: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 75.576% * 47.1720% (0.95 5.15 222.26) = 73.726% kept O QD1 LEU 71 - HB2 LEU 71 2.12 +/- 0.06 24.392% * 52.0872% (0.88 6.11 222.26) = 26.274% kept HB2 LEU 61 - HB2 LEU 71 6.49 +/- 0.30 0.031% * 0.0461% (0.24 0.02 0.27) = 0.000% QB ARG+ 78 - HB2 LEU 71 11.80 +/- 0.17 0.001% * 0.1784% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 14.49 +/- 0.72 0.000% * 0.1812% (0.94 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 19.65 +/- 0.60 0.000% * 0.1603% (0.83 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 38.67 +/- 6.33 0.000% * 0.1748% (0.90 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.31, residual support = 222.3: O T QD2 LEU 71 - HB2 LEU 71 3.16 +/- 0.01 98.948% * 99.1612% (0.95 6.31 222.26) = 99.997% kept HB3 LEU 50 - HB2 LEU 71 6.83 +/- 0.22 0.989% * 0.3141% (0.95 0.02 0.02) = 0.003% QB ALA 81 - HB2 LEU 71 11.20 +/- 0.46 0.052% * 0.2162% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 14.40 +/- 0.36 0.011% * 0.3085% (0.94 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 576 (0.83, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 6.3, residual support = 222.2: O T HG LEU 71 - HB2 LEU 71 2.65 +/- 0.01 94.812% * 98.1703% (0.94 6.30 222.26) = 99.992% kept QD2 LEU 61 - HB2 LEU 71 4.94 +/- 0.63 3.233% * 0.1799% (0.54 0.02 0.27) = 0.006% QD1 LEU 68 - HB2 LEU 71 5.14 +/- 0.10 1.783% * 0.0792% (0.24 0.02 44.88) = 0.002% QG2 ILE 79 - HB2 LEU 71 8.06 +/- 0.31 0.123% * 0.2850% (0.86 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 71 10.49 +/- 0.40 0.025% * 0.1547% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 71 13.89 +/- 0.36 0.005% * 0.2756% (0.83 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 71 13.16 +/- 0.43 0.006% * 0.1927% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 14.40 +/- 0.36 0.004% * 0.2143% (0.64 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 71 15.42 +/- 0.24 0.002% * 0.1799% (0.54 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 71 16.00 +/- 0.44 0.002% * 0.2056% (0.62 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 14.56 +/- 0.79 0.004% * 0.0629% (0.19 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 5.15, residual support = 222.3: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.996% * 99.0618% (0.95 5.15 222.26) = 100.000% kept QB GLU- 94 - HB3 LEU 71 11.14 +/- 1.03 0.002% * 0.0763% (0.19 0.02 0.02) = 0.000% HG3 PRO 23 - HB3 LEU 71 11.73 +/- 0.18 0.001% * 0.0961% (0.24 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 14.05 +/- 1.01 0.000% * 0.2029% (0.50 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LEU 71 15.38 +/- 0.29 0.000% * 0.1447% (0.36 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LEU 71 19.29 +/- 0.57 0.000% * 0.3221% (0.80 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 16.42 +/- 0.46 0.000% * 0.0961% (0.24 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 6.0, residual support = 222.3: O HA LEU 71 - HB2 LEU 71 3.02 +/- 0.00 99.778% * 98.5515% (0.88 6.00 222.26) = 99.999% kept HA MET 26 - HB2 LEU 71 8.89 +/- 0.14 0.154% * 0.3434% (0.92 0.02 0.02) = 0.001% HB THR 62 - HB2 LEU 71 11.36 +/- 0.20 0.035% * 0.0887% (0.24 0.02 2.69) = 0.000% HA GLU- 94 - HB2 LEU 71 14.96 +/- 0.49 0.007% * 0.3434% (0.92 0.02 0.02) = 0.000% HA GLU- 3 - HB2 LEU 71 12.83 +/- 0.18 0.017% * 0.1336% (0.36 0.02 0.02) = 0.000% HA LEU 35 - HB2 LEU 71 14.93 +/- 0.37 0.007% * 0.1336% (0.36 0.02 0.02) = 0.000% HA GLU- 101 - HB2 LEU 71 24.07 +/- 3.41 0.001% * 0.2445% (0.66 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 21.28 +/- 0.61 0.001% * 0.0623% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 62.26 +/-11.18 0.000% * 0.0989% (0.27 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 5.92, residual support = 222.3: O HA LEU 71 - HB3 LEU 71 2.48 +/- 0.02 99.943% * 98.7527% (0.94 5.92 222.26) = 100.000% kept HA MET 26 - HB3 LEU 71 10.06 +/- 0.18 0.022% * 0.3053% (0.86 0.02 0.02) = 0.000% HB THR 62 - HB3 LEU 71 9.81 +/- 0.22 0.026% * 0.1161% (0.33 0.02 2.69) = 0.000% HA GLU- 94 - HB3 LEU 71 13.67 +/- 0.54 0.004% * 0.3053% (0.86 0.02 0.02) = 0.000% HA LEU 35 - HB3 LEU 71 14.88 +/- 0.38 0.002% * 0.1657% (0.47 0.02 0.02) = 0.000% HA GLU- 3 - HB3 LEU 71 14.54 +/- 0.18 0.002% * 0.0947% (0.27 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 23.98 +/- 3.00 0.000% * 0.1927% (0.54 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 62.66 +/-10.96 0.000% * 0.0674% (0.19 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 6.92, residual support = 222.3: O T QD2 LEU 71 - HG LEU 71 2.11 +/- 0.02 99.978% * 99.2646% (0.98 6.92 222.26) = 100.000% kept T HB3 LEU 50 - HG LEU 71 8.88 +/- 0.19 0.018% * 0.2870% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 71 12.32 +/- 0.48 0.003% * 0.1639% (0.56 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 71 16.11 +/- 0.35 0.001% * 0.2845% (0.97 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 582 (1.75, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 6.42, residual support = 222.3: O T QD1 LEU 71 - HG LEU 71 2.10 +/- 0.01 88.337% * 50.5518% (0.95 6.44 222.26) = 89.897% kept O T HB3 LEU 71 - HG LEU 71 3.00 +/- 0.00 10.296% * 48.7395% (0.95 6.21 222.26) = 10.102% kept HB3 LYS+ 66 - HG LEU 71 4.26 +/- 0.21 1.297% * 0.0251% (0.15 0.02 50.19) = 0.001% T HB2 LEU 61 - HG LEU 71 7.01 +/- 0.35 0.067% * 0.0502% (0.30 0.02 0.27) = 0.000% QB ARG+ 78 - HG LEU 71 14.04 +/- 0.18 0.001% * 0.1612% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 14.92 +/- 0.88 0.001% * 0.1539% (0.93 0.02 0.02) = 0.000% T HB2 LEU 37 - HG LEU 71 20.33 +/- 0.66 0.000% * 0.1303% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 17.07 +/- 0.54 0.000% * 0.0285% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 37.64 +/- 6.10 0.000% * 0.1595% (0.97 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 6.3, residual support = 222.3: O T HB2 LEU 71 - HG LEU 71 2.65 +/- 0.01 99.950% * 99.2253% (0.98 6.30 222.26) = 100.000% kept HG3 PRO 23 - HG LEU 71 10.64 +/- 0.18 0.024% * 0.0883% (0.27 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 11.21 +/- 0.97 0.021% * 0.0556% (0.17 0.02 0.02) = 0.000% T HB2 MET 46 - HG LEU 71 15.37 +/- 0.95 0.003% * 0.1798% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 17.07 +/- 0.48 0.001% * 0.0883% (0.27 0.02 0.02) = 0.000% HB3 GLU- 19 - HG LEU 71 20.85 +/- 0.48 0.000% * 0.2543% (0.79 0.02 0.02) = 0.000% HB3 GLN 56 - HG LEU 71 18.24 +/- 0.25 0.001% * 0.1083% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 6.29, residual support = 222.3: O HA LEU 71 - HG LEU 71 2.78 +/- 0.04 99.823% * 98.8246% (0.97 6.29 222.26) = 100.000% kept HA MET 26 - HG LEU 71 8.46 +/- 0.22 0.129% * 0.2877% (0.89 0.02 0.02) = 0.000% HB THR 62 - HG LEU 71 10.77 +/- 0.18 0.030% * 0.1094% (0.34 0.02 2.69) = 0.000% HA GLU- 94 - HG LEU 71 13.57 +/- 0.46 0.008% * 0.2877% (0.89 0.02 0.02) = 0.000% HA GLU- 3 - HG LEU 71 13.89 +/- 0.19 0.007% * 0.0892% (0.27 0.02 0.02) = 0.000% HA LEU 35 - HG LEU 71 16.12 +/- 0.40 0.003% * 0.1562% (0.48 0.02 0.02) = 0.000% HA GLU- 101 - HG LEU 71 22.37 +/- 3.55 0.001% * 0.1816% (0.56 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 61.31 +/-11.05 0.000% * 0.0635% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 6.92, residual support = 222.2: O T HG LEU 71 - QD2 LEU 71 2.11 +/- 0.02 95.512% * 98.2828% (0.98 6.92 222.26) = 99.993% kept QD2 LEU 61 - QD2 LEU 71 3.94 +/- 0.62 4.246% * 0.1508% (0.52 0.02 0.27) = 0.007% QG2 ILE 79 - QD2 LEU 71 7.39 +/- 0.30 0.054% * 0.2646% (0.91 0.02 0.02) = 0.000% T QD1 LEU 68 - QD2 LEU 71 6.16 +/- 0.09 0.158% * 0.0797% (0.27 0.02 44.88) = 0.000% QG2 VAL 84 - QD2 LEU 71 10.38 +/- 0.34 0.007% * 0.2571% (0.88 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 71 9.90 +/- 0.39 0.009% * 0.1508% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 71 11.35 +/- 0.24 0.004% * 0.1739% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 71 11.70 +/- 0.40 0.003% * 0.1854% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 71 12.66 +/- 0.31 0.002% * 0.1941% (0.67 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 71 13.01 +/- 0.43 0.002% * 0.1969% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 12.25 +/- 0.75 0.003% * 0.0638% (0.22 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 1.06, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.36, residual support = 222.3: O T QD1 LEU 71 - QD2 LEU 71 2.03 +/- 0.07 59.082% * 49.7420% (0.93 6.46 222.26) = 59.970% kept O T HB3 LEU 71 - QD2 LEU 71 2.17 +/- 0.07 39.566% * 49.5780% (0.97 6.22 222.26) = 40.028% kept HB2 LEU 61 - QD2 LEU 71 3.93 +/- 0.33 1.348% * 0.0453% (0.27 0.02 0.27) = 0.001% QB ARG+ 78 - QD2 LEU 71 11.41 +/- 0.21 0.002% * 0.1595% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD2 LEU 71 12.28 +/- 0.79 0.001% * 0.1571% (0.95 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 16.40 +/- 0.56 0.000% * 0.1359% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 14.52 +/- 0.46 0.000% * 0.0251% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 71 31.41 +/- 4.63 0.000% * 0.1571% (0.95 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 6.17, residual support = 201.9: O T HB2 LEU 71 - QD2 LEU 71 3.16 +/- 0.01 74.397% * 70.9173% (0.82 6.31 222.26) = 88.147% kept T HB2 LYS+ 66 - QD2 LEU 71 3.80 +/- 0.11 25.019% * 28.3542% (0.41 5.13 50.19) = 11.852% kept QB GLU- 94 - QD2 LEU 71 7.71 +/- 0.81 0.466% * 0.1415% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 33 - QD2 LEU 71 10.17 +/- 0.42 0.070% * 0.0599% (0.22 0.02 0.02) = 0.000% HB2 MET 46 - QD2 LEU 71 11.37 +/- 0.81 0.038% * 0.0532% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - QD2 LEU 71 14.58 +/- 0.33 0.008% * 0.2055% (0.75 0.02 0.02) = 0.000% HB3 GLU- 19 - QD2 LEU 71 17.60 +/- 0.40 0.003% * 0.2683% (0.98 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.28, residual support = 222.3: T HA LEU 71 - QD2 LEU 71 2.42 +/- 0.10 99.708% * 98.5424% (0.88 6.28 222.26) = 99.999% kept T HA MET 26 - QD2 LEU 71 8.07 +/- 0.23 0.075% * 0.3428% (0.97 0.02 0.02) = 0.000% HB THR 62 - QD2 LEU 71 6.97 +/- 0.14 0.178% * 0.0779% (0.22 0.02 2.69) = 0.000% HA GLU- 94 - QD2 LEU 71 9.53 +/- 0.40 0.029% * 0.3428% (0.97 0.02 0.02) = 0.000% T HA LEU 35 - QD2 LEU 71 12.79 +/- 0.35 0.005% * 0.1193% (0.34 0.02 0.02) = 0.000% HA GLU- 3 - QD2 LEU 71 13.41 +/- 0.14 0.003% * 0.1438% (0.41 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 71 18.16 +/- 2.41 0.001% * 0.2539% (0.72 0.02 0.02) = 0.000% HB THR 85 - QD2 LEU 71 16.18 +/- 0.53 0.001% * 0.0692% (0.20 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 51.22 +/- 8.82 0.000% * 0.1079% (0.30 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 591 (1.76, 1.76, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 592 (1.06, 1.76, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.46, residual support = 222.3: O T QD2 LEU 71 - QD1 LEU 71 2.03 +/- 0.07 99.909% * 99.1476% (0.98 6.46 222.26) = 100.000% kept HB3 LEU 50 - QD1 LEU 71 6.82 +/- 0.23 0.073% * 0.3069% (0.98 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 71 8.77 +/- 0.43 0.016% * 0.2393% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 12.23 +/- 0.28 0.002% * 0.3062% (0.98 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 593 (0.83, 1.76, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.44, residual support = 222.3: O T HG LEU 71 - QD1 LEU 71 2.10 +/- 0.01 97.080% * 98.2082% (0.98 6.44 222.26) = 99.996% kept QD2 LEU 61 - QD1 LEU 71 4.67 +/- 0.42 0.926% * 0.1762% (0.57 0.02 0.27) = 0.002% QD1 LEU 68 - QD1 LEU 71 4.07 +/- 0.08 1.834% * 0.0776% (0.25 0.02 44.88) = 0.001% QG2 ILE 79 - QD1 LEU 71 6.49 +/- 0.28 0.114% * 0.2791% (0.90 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 71 8.54 +/- 0.34 0.022% * 0.1515% (0.49 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 71 10.82 +/- 0.38 0.005% * 0.2699% (0.87 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 71 10.61 +/- 0.41 0.006% * 0.1887% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 12.23 +/- 0.28 0.002% * 0.2098% (0.67 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 71 11.92 +/- 0.25 0.003% * 0.1762% (0.57 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 71 12.58 +/- 0.37 0.002% * 0.2013% (0.65 0.02 0.02) = 0.000% T QD2 LEU 37 - QD1 LEU 71 10.96 +/- 0.70 0.005% * 0.0616% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 594 (4.25, 1.76, 26.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 222.2: HA LEU 71 - QD1 LEU 71 3.91 +/- 0.01 89.972% * 98.8324% (1.00 5.89 222.26) = 99.971% kept HA MET 26 - QD1 LEU 71 5.78 +/- 0.17 8.750% * 0.2688% (0.80 0.02 0.02) = 0.026% HB THR 62 - QD1 LEU 71 8.67 +/- 0.28 0.775% * 0.1505% (0.45 0.02 2.69) = 0.001% HA GLU- 94 - QD1 LEU 71 11.12 +/- 0.35 0.173% * 0.2688% (0.80 0.02 0.02) = 0.001% HA LEU 35 - QD1 LEU 71 11.43 +/- 0.33 0.147% * 0.2036% (0.61 0.02 0.02) = 0.000% HA GLU- 3 - QD1 LEU 71 11.18 +/- 0.15 0.165% * 0.0664% (0.20 0.02 0.02) = 0.000% HA GLU- 101 - QD1 LEU 71 17.95 +/- 2.82 0.017% * 0.1505% (0.45 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 71 39.15 +/- 7.10 0.000% * 0.0588% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.466, support = 6.76, residual support = 121.6: T QD1 LEU 68 - HA LEU 68 3.82 +/- 0.06 29.052% * 69.3706% (0.69 6.10 194.38) = 51.323% kept T HG LEU 71 - HA LEU 68 3.33 +/- 0.08 66.106% * 28.9041% (0.23 7.45 44.88) = 48.658% kept T QD1 LEU 50 - HA LEU 68 6.08 +/- 0.36 1.900% * 0.1821% (0.55 0.02 0.02) = 0.009% T QD1 LEU 7 - HA LEU 68 5.90 +/- 0.44 2.427% * 0.1287% (0.39 0.02 0.02) = 0.008% QG2 ILE 79 - HA LEU 68 8.00 +/- 0.27 0.354% * 0.1107% (0.33 0.02 0.02) = 0.001% QD1 ILE 9 - HA LEU 68 9.98 +/- 0.39 0.096% * 0.2039% (0.62 0.02 0.02) = 0.001% QG2 ILE 9 - HA LEU 68 12.80 +/- 0.45 0.021% * 0.1821% (0.55 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 68 13.78 +/- 0.77 0.014% * 0.2254% (0.68 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.67 +/- 0.28 0.009% * 0.1692% (0.51 0.02 0.02) = 0.000% T QG2 VAL 84 - HA LEU 68 14.43 +/- 0.38 0.010% * 0.1196% (0.36 0.02 0.02) = 0.000% T QG1 VAL 84 - HA LEU 68 15.96 +/- 0.26 0.006% * 0.1899% (0.57 0.02 0.02) = 0.000% T QG2 VAL 39 - HA LEU 68 16.00 +/- 0.43 0.005% * 0.1738% (0.52 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 68 46.63 +/- 8.06 0.000% * 0.0398% (0.12 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 5.73, residual support = 194.4: T QD2 LEU 68 - HA LEU 68 2.30 +/- 0.21 99.301% * 99.5085% (0.65 5.73 194.38) = 99.999% kept QB ALA 24 - HA LEU 68 5.41 +/- 0.09 0.668% * 0.0817% (0.15 0.02 46.07) = 0.001% QD1 LEU 35 - HA LEU 68 9.01 +/- 0.31 0.029% * 0.3597% (0.67 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.67 +/- 0.28 0.002% * 0.0501% (0.09 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.1, residual support = 194.4: O T HB3 LEU 68 - HA LEU 68 2.69 +/- 0.25 99.893% * 97.8111% (0.60 6.10 194.38) = 100.000% kept HG3 LYS+ 32 - HA LEU 68 9.49 +/- 0.39 0.060% * 0.0922% (0.17 0.02 0.02) = 0.000% QG2 THR 2 - HA LEU 68 11.98 +/- 0.89 0.014% * 0.3567% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LEU 68 12.18 +/- 0.22 0.013% * 0.3696% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 68 13.82 +/- 0.47 0.007% * 0.3206% (0.60 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.67 +/- 0.28 0.004% * 0.3252% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LEU 68 15.15 +/- 0.21 0.004% * 0.2093% (0.39 0.02 0.02) = 0.000% T QG2 THR 11 - HA LEU 68 14.61 +/- 0.26 0.004% * 0.1657% (0.31 0.02 0.02) = 0.000% QG2 THR 14 - HA LEU 68 17.66 +/- 1.21 0.002% * 0.3496% (0.65 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.19, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.681, support = 5.86, residual support = 194.4: O T HB2 LEU 68 - HA LEU 68 2.78 +/- 0.30 56.986% * 52.1390% (0.69 6.08 194.38) = 59.921% kept O T HG LEU 68 - HA LEU 68 3.01 +/- 0.45 42.653% * 46.5914% (0.67 5.54 194.38) = 40.078% kept HB2 MET 26 - HA LEU 68 7.03 +/- 0.68 0.261% * 0.1682% (0.67 0.02 54.40) = 0.001% HG2 GLU- 3 - HA LEU 68 9.99 +/- 0.97 0.032% * 0.1623% (0.65 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 68 9.52 +/- 0.23 0.034% * 0.0644% (0.26 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 9.93 +/- 0.16 0.027% * 0.0232% (0.09 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 16.46 +/- 3.32 0.003% * 0.1623% (0.65 0.02 0.02) = 0.000% HB2 GLU- 36 - HA LEU 68 16.30 +/- 0.48 0.001% * 0.1041% (0.42 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 68 17.75 +/- 0.37 0.001% * 0.1716% (0.69 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 18.45 +/- 0.69 0.001% * 0.1682% (0.67 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 20.74 +/- 3.97 0.001% * 0.1682% (0.67 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 18.51 +/- 0.65 0.001% * 0.0769% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 5.45, residual support = 182.6: O T HA LEU 68 - HG LEU 68 3.01 +/- 0.45 90.866% * 54.1203% (0.58 5.54 194.38) = 92.401% kept HB3 SER 67 - HG LEU 68 5.46 +/- 1.12 9.046% * 44.7056% (0.60 4.37 39.17) = 7.599% kept QB SER 95 - HG LEU 68 10.65 +/- 0.47 0.058% * 0.1852% (0.55 0.02 0.02) = 0.000% HA LYS+ 33 - HG LEU 68 12.51 +/- 0.35 0.021% * 0.0926% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HG LEU 68 18.23 +/- 0.69 0.002% * 0.1954% (0.58 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 68 17.29 +/- 0.50 0.003% * 0.0775% (0.23 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 68 20.05 +/- 0.82 0.001% * 0.1954% (0.58 0.02 0.02) = 0.000% HB THR 41 - HG LEU 68 20.43 +/- 0.65 0.001% * 0.1852% (0.55 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 68 21.60 +/- 0.98 0.001% * 0.0362% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 68 39.28 +/- 7.90 0.000% * 0.2065% (0.61 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.87, 0.85, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.949, support = 6.05, residual support = 183.0: T HA LEU 68 - QD1 LEU 68 3.82 +/- 0.06 79.398% * 51.2946% (0.95 6.10 194.38) = 92.688% kept HB3 SER 67 - QD1 LEU 68 5.85 +/- 0.44 6.798% * 47.1942% (0.99 5.36 39.17) = 7.302% kept T HA LEU 68 - QD1 LEU 50 6.08 +/- 0.36 5.193% * 0.0365% (0.21 0.02 0.02) = 0.004% T HA LEU 68 - QD1 LEU 7 5.90 +/- 0.44 6.496% * 0.0256% (0.14 0.02 0.02) = 0.004% QB SER 95 - QD1 LEU 68 10.05 +/- 0.45 0.251% * 0.1594% (0.90 0.02 0.02) = 0.001% HA LYS+ 33 - QD1 LEU 68 10.27 +/- 0.26 0.215% * 0.0797% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 7 8.84 +/- 0.60 0.558% * 0.0269% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 50 9.80 +/- 0.56 0.294% * 0.0383% (0.22 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 50 11.04 +/- 0.40 0.141% * 0.0346% (0.19 0.02 0.02) = 0.000% T HA VAL 39 - QD1 LEU 68 14.37 +/- 0.39 0.029% * 0.1681% (0.95 0.02 0.02) = 0.000% HA VAL 38 - QD1 LEU 68 13.31 +/- 0.34 0.045% * 0.0667% (0.38 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 7 11.75 +/- 0.84 0.103% * 0.0243% (0.14 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 68 16.59 +/- 0.36 0.012% * 0.1594% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - QD1 LEU 68 16.91 +/- 0.30 0.011% * 0.1681% (0.95 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 7 10.99 +/- 0.40 0.144% * 0.0121% (0.07 0.02 0.02) = 0.000% HA VAL 39 - QD1 LEU 7 12.87 +/- 0.46 0.056% * 0.0256% (0.14 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 7 11.89 +/- 0.34 0.090% * 0.0102% (0.06 0.02 0.02) = 0.000% T HA VAL 39 - QD1 LEU 50 16.07 +/- 0.36 0.015% * 0.0365% (0.21 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 50 14.59 +/- 0.28 0.026% * 0.0173% (0.10 0.02 0.02) = 0.000% HB THR 41 - QD1 LEU 7 15.72 +/- 0.59 0.017% * 0.0243% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 68 16.55 +/- 0.60 0.012% * 0.0311% (0.18 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 50 17.49 +/- 0.21 0.009% * 0.0365% (0.21 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 7 16.86 +/- 0.68 0.011% * 0.0256% (0.14 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 50 18.07 +/- 0.43 0.007% * 0.0346% (0.19 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 7 13.47 +/- 0.57 0.043% * 0.0047% (0.03 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 50 16.64 +/- 0.37 0.012% * 0.0145% (0.08 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 68 33.15 +/- 6.85 0.001% * 0.1777% (1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 50 16.34 +/- 0.82 0.014% * 0.0068% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 7 35.10 +/- 6.93 0.001% * 0.0271% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 50 38.38 +/- 6.03 0.000% * 0.0386% (0.22 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.19, 0.85, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.923, support = 5.47, residual support = 185.0: O T HG LEU 68 - QD1 LEU 68 2.10 +/- 0.02 60.321% * 37.3733% (0.95 5.45 194.38) = 63.687% kept O T HB2 LEU 68 - QD1 LEU 68 2.39 +/- 0.06 27.851% * 37.6284% (0.87 5.98 194.38) = 29.605% kept T HB2 MET 26 - QD1 LEU 68 3.29 +/- 0.62 10.034% * 23.6600% (0.95 3.45 54.40) = 6.707% kept T HB2 LEU 68 - QD1 LEU 7 4.72 +/- 0.57 0.676% * 0.0192% (0.13 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 68 5.30 +/- 0.16 0.236% * 0.0495% (0.34 0.02 0.02) = 0.000% T HG LEU 68 - QD1 LEU 7 4.88 +/- 0.48 0.505% * 0.0209% (0.14 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 68 7.30 +/- 0.86 0.049% * 0.1422% (0.98 0.02 0.02) = 0.000% T HB2 LEU 68 - QD1 LEU 50 6.86 +/- 0.87 0.067% * 0.0274% (0.19 0.02 0.02) = 0.000% HB2 MET 26 - QD1 LEU 7 6.49 +/- 0.55 0.074% * 0.0209% (0.14 0.02 0.02) = 0.000% T HG LEU 68 - QD1 LEU 50 7.50 +/- 1.06 0.045% * 0.0298% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 7 8.80 +/- 0.81 0.014% * 0.0217% (0.15 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 68 8.71 +/- 0.34 0.012% * 0.0224% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 68 11.71 +/- 0.33 0.002% * 0.1259% (0.87 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 7 8.78 +/- 0.76 0.013% * 0.0192% (0.13 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 7 7.63 +/- 0.26 0.027% * 0.0075% (0.05 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 68 14.60 +/- 2.78 0.001% * 0.0997% (0.69 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 50 8.25 +/- 0.43 0.018% * 0.0055% (0.04 0.02 73.98) = 0.000% HB ILE 48 - QD1 LEU 50 7.98 +/- 0.23 0.020% * 0.0049% (0.03 0.02 0.37) = 0.000% T HB2 MET 26 - QD1 LEU 50 11.11 +/- 0.84 0.003% * 0.0298% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 50 11.39 +/- 0.83 0.003% * 0.0309% (0.21 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 68 13.91 +/- 0.63 0.001% * 0.1109% (0.76 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 68 12.13 +/- 0.55 0.002% * 0.0448% (0.31 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 68 15.60 +/- 0.45 0.000% * 0.1373% (0.95 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 7 8.73 +/- 0.76 0.014% * 0.0034% (0.02 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 68 11.96 +/- 0.28 0.002% * 0.0254% (0.18 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 68 17.66 +/- 3.42 0.000% * 0.1109% (0.76 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 50 13.02 +/- 0.79 0.001% * 0.0298% (0.21 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 50 13.85 +/- 0.74 0.001% * 0.0274% (0.19 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 7 10.91 +/- 0.78 0.003% * 0.0039% (0.03 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 7 14.40 +/- 0.87 0.001% * 0.0209% (0.14 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 7 13.94 +/- 0.48 0.001% * 0.0169% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 7 12.27 +/- 0.65 0.002% * 0.0068% (0.05 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 50 13.14 +/- 0.36 0.001% * 0.0108% (0.07 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 7 16.71 +/- 2.42 0.000% * 0.0152% (0.10 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 50 17.68 +/- 2.14 0.000% * 0.0217% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 50 17.57 +/- 0.52 0.000% * 0.0241% (0.17 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 50 15.80 +/- 0.33 0.000% * 0.0097% (0.07 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 7 19.75 +/- 2.87 0.000% * 0.0169% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 50 21.39 +/- 2.62 0.000% * 0.0241% (0.17 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 5.6, residual support = 194.4: O T HB3 LEU 68 - HG LEU 68 2.65 +/- 0.28 99.818% * 97.7112% (0.55 5.60 194.38) = 100.000% kept HB3 LYS+ 20 - HG LEU 68 10.18 +/- 0.47 0.038% * 0.3886% (0.61 0.02 0.02) = 0.000% QG2 THR 2 - HG LEU 68 10.96 +/- 1.18 0.039% * 0.3817% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG LEU 68 9.13 +/- 0.73 0.078% * 0.0867% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 68 13.70 +/- 1.09 0.006% * 0.3492% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG LEU 68 13.14 +/- 0.48 0.008% * 0.2049% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 14.40 +/- 0.98 0.005% * 0.3418% (0.54 0.02 0.02) = 0.000% QG2 THR 11 - HG LEU 68 13.77 +/- 0.78 0.006% * 0.1601% (0.25 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 68 16.78 +/- 1.12 0.002% * 0.3758% (0.59 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 606 (0.86, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 5.45, residual support = 194.4: O T QD1 LEU 68 - HG LEU 68 2.10 +/- 0.02 98.790% * 97.2480% (0.60 5.45 194.38) = 99.997% kept T QD1 LEU 7 - HG LEU 68 4.88 +/- 0.48 0.799% * 0.2331% (0.39 0.02 0.02) = 0.002% HG LEU 71 - HG LEU 68 5.76 +/- 0.28 0.243% * 0.1002% (0.17 0.02 44.88) = 0.000% T QD1 LEU 50 - HG LEU 68 7.50 +/- 1.06 0.071% * 0.3126% (0.53 0.02 0.02) = 0.000% QG2 ILE 79 - HG LEU 68 7.45 +/- 0.88 0.066% * 0.1481% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 68 8.78 +/- 0.72 0.021% * 0.3010% (0.51 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 68 12.15 +/- 0.84 0.003% * 0.3604% (0.61 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 68 11.69 +/- 0.84 0.004% * 0.2617% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 14.40 +/- 0.98 0.001% * 0.2702% (0.46 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 15.29 +/- 0.65 0.001% * 0.2475% (0.42 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 14.55 +/- 0.87 0.001% * 0.1616% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 16.13 +/- 0.85 0.001% * 0.2754% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 45.47 +/- 8.33 0.000% * 0.0802% (0.14 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 5.43, residual support = 194.4: O T QD2 LEU 68 - HG LEU 68 2.12 +/- 0.01 99.305% * 99.5582% (0.59 5.43 194.38) = 99.999% kept T QB ALA 24 - HG LEU 68 5.14 +/- 0.61 0.656% * 0.0752% (0.12 0.02 46.07) = 0.000% QD1 LEU 35 - HG LEU 68 8.02 +/- 0.59 0.039% * 0.3666% (0.59 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 608 (1.12, 0.85, 26.01 ppm): 27 chemical-shift based assignments, quality = 0.897, support = 6.0, residual support = 194.4: O T HB3 LEU 68 - QD1 LEU 68 2.29 +/- 0.08 95.926% * 96.9786% (0.90 6.00 194.38) = 99.997% kept T HB3 LEU 68 - QD1 LEU 7 4.46 +/- 0.41 2.085% * 0.0493% (0.14 0.02 0.02) = 0.001% HB3 LYS+ 20 - QD1 LEU 7 4.93 +/- 0.36 1.068% * 0.0548% (0.15 0.02 17.22) = 0.001% HB3 LYS+ 20 - QD1 LEU 68 6.87 +/- 0.22 0.134% * 0.3596% (1.00 0.02 0.02) = 0.001% T HB3 LEU 68 - QD1 LEU 50 6.40 +/- 0.60 0.237% * 0.0703% (0.19 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 68 8.61 +/- 0.57 0.040% * 0.3533% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD1 LEU 50 7.81 +/- 0.43 0.065% * 0.0703% (0.19 0.02 9.61) = 0.000% HG3 LYS+ 32 - QD1 LEU 68 7.98 +/- 0.38 0.056% * 0.0802% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 68 9.36 +/- 0.20 0.021% * 0.1896% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD1 LEU 7 7.68 +/- 0.61 0.077% * 0.0493% (0.14 0.02 6.86) = 0.000% HG3 ARG+ 78 - QD1 LEU 68 10.42 +/- 0.40 0.011% * 0.3233% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 7 7.29 +/- 0.43 0.100% * 0.0289% (0.08 0.02 17.22) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.23 +/- 0.20 0.007% * 0.3164% (0.88 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 68 10.68 +/- 0.26 0.009% * 0.1482% (0.41 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 9.60 +/- 0.41 0.019% * 0.0688% (0.19 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 9.11 +/- 0.29 0.025% * 0.0482% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 68 13.10 +/- 0.94 0.003% * 0.3479% (0.97 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 7 9.81 +/- 0.77 0.018% * 0.0539% (0.15 0.02 0.02) = 0.000% T QG2 THR 11 - QD1 LEU 7 9.01 +/- 0.30 0.027% * 0.0226% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 50 11.39 +/- 0.39 0.006% * 0.0782% (0.22 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 7 11.19 +/- 1.01 0.008% * 0.0530% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 7 8.90 +/- 0.62 0.031% * 0.0122% (0.03 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 50 12.98 +/- 0.54 0.003% * 0.0768% (0.21 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 50 11.35 +/- 0.22 0.007% * 0.0322% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 50 10.42 +/- 0.39 0.011% * 0.0174% (0.05 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 50 13.52 +/- 0.94 0.002% * 0.0756% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 50 13.42 +/- 0.38 0.002% * 0.0412% (0.11 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 609 (0.60, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 5.63, residual support = 194.4: O T QD2 LEU 68 - QD1 LEU 68 2.09 +/- 0.05 95.063% * 99.2879% (0.97 5.63 194.38) = 99.996% kept QB ALA 24 - QD1 LEU 68 4.03 +/- 0.18 1.991% * 0.0723% (0.20 0.02 46.07) = 0.002% T QD2 LEU 68 - QD1 LEU 7 4.26 +/- 0.56 1.868% * 0.0537% (0.15 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 68 6.00 +/- 0.31 0.179% * 0.3525% (0.97 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 7 5.19 +/- 0.38 0.446% * 0.0537% (0.15 0.02 0.02) = 0.000% T QD2 LEU 68 - QD1 LEU 50 6.29 +/- 0.56 0.150% * 0.0766% (0.21 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 7 5.70 +/- 0.14 0.237% * 0.0110% (0.03 0.02 0.02) = 0.000% QD1 LEU 35 - QD1 LEU 50 8.33 +/- 0.39 0.025% * 0.0766% (0.21 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 50 7.65 +/- 0.30 0.041% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.63, residual support = 194.4: O T QD1 LEU 68 - QD2 LEU 68 2.09 +/- 0.05 96.031% * 97.1990% (0.99 5.63 194.38) = 99.993% kept T QD1 LEU 7 - QD2 LEU 68 4.26 +/- 0.56 1.892% * 0.1694% (0.49 0.02 0.02) = 0.003% HG LEU 71 - QD2 LEU 68 4.18 +/- 0.17 1.552% * 0.1431% (0.41 0.02 44.88) = 0.002% QG2 ILE 79 - QD2 LEU 68 5.74 +/- 0.57 0.268% * 0.1971% (0.57 0.02 0.02) = 0.001% T QD1 LEU 50 - QD2 LEU 68 6.29 +/- 0.56 0.151% * 0.2528% (0.73 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 68 7.09 +/- 0.45 0.070% * 0.3293% (0.95 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 68 9.38 +/- 0.49 0.013% * 0.3020% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 68 9.56 +/- 0.62 0.011% * 0.3360% (0.97 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 68 11.34 +/- 0.53 0.004% * 0.2111% (0.61 0.02 0.02) = 0.000% T QG2 THR 10 - QD2 LEU 68 11.71 +/- 0.48 0.003% * 0.2572% (0.74 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 68 12.08 +/- 0.57 0.003% * 0.2908% (0.84 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 68 12.59 +/- 0.36 0.002% * 0.3122% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.74, residual support = 194.4: O T HB3 LEU 68 - QD2 LEU 68 2.96 +/- 0.36 98.432% * 97.8483% (0.92 5.74 194.38) = 99.997% kept HB3 LYS+ 20 - QD2 LEU 68 8.32 +/- 0.24 0.233% * 0.3664% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 32 - QD2 LEU 68 6.49 +/- 0.46 1.064% * 0.0731% (0.20 0.02 0.02) = 0.001% QG2 THR 2 - QD2 LEU 68 9.86 +/- 0.77 0.098% * 0.3664% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD2 LEU 68 11.33 +/- 0.77 0.039% * 0.3412% (0.92 0.02 0.02) = 0.000% T QG2 THR 10 - QD2 LEU 68 11.71 +/- 0.48 0.030% * 0.3236% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD2 LEU 68 10.81 +/- 0.23 0.049% * 0.1799% (0.49 0.02 0.02) = 0.000% QG2 THR 11 - QD2 LEU 68 11.01 +/- 0.45 0.044% * 0.1387% (0.38 0.02 0.02) = 0.000% QG2 THR 14 - QD2 LEU 68 13.58 +/- 1.19 0.013% * 0.3623% (0.98 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.19, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 5.41, residual support = 189.3: O T HG LEU 68 - QD2 LEU 68 2.12 +/- 0.01 72.088% * 37.8353% (0.98 5.43 194.38) = 73.239% kept O T HB2 LEU 68 - QD2 LEU 68 2.70 +/- 0.38 21.209% * 40.6534% (1.00 5.72 194.38) = 23.152% kept HB2 MET 26 - QD2 LEU 68 3.67 +/- 0.88 6.524% * 20.5992% (0.98 2.96 54.40) = 3.609% kept HG2 GLU- 3 - QD2 LEU 68 8.78 +/- 0.92 0.019% * 0.1345% (0.95 0.02 0.02) = 0.000% HB ILE 48 - QD2 LEU 68 7.48 +/- 0.57 0.044% * 0.0533% (0.38 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 68 6.44 +/- 0.58 0.105% * 0.0192% (0.14 0.02 0.02) = 0.000% QG GLU- 98 - QD2 LEU 68 12.78 +/- 2.74 0.005% * 0.1345% (0.95 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 11.53 +/- 0.52 0.003% * 0.0862% (0.61 0.02 0.02) = 0.000% HG3 GLU- 19 - QD2 LEU 68 13.67 +/- 0.34 0.001% * 0.1421% (1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 16.16 +/- 3.30 0.001% * 0.1393% (0.98 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 15.02 +/- 0.92 0.001% * 0.1393% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 13.35 +/- 0.57 0.001% * 0.0637% (0.45 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 5.73, residual support = 194.4: T HA LEU 68 - QD2 LEU 68 2.30 +/- 0.21 98.046% * 97.6887% (0.98 5.73 194.38) = 99.993% kept HB3 SER 67 - QD2 LEU 68 4.76 +/- 0.40 1.859% * 0.3476% (1.00 0.02 39.17) = 0.007% QB SER 95 - QD2 LEU 68 7.91 +/- 0.46 0.067% * 0.2904% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 68 9.45 +/- 0.24 0.021% * 0.1829% (0.53 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 68 14.51 +/- 0.61 0.002% * 0.3118% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 68 15.68 +/- 0.39 0.001% * 0.3408% (0.98 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 68 13.86 +/- 0.44 0.002% * 0.1559% (0.45 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 68 16.15 +/- 0.54 0.001% * 0.2904% (0.84 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 68 32.42 +/- 6.22 0.000% * 0.3446% (0.99 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 17.92 +/- 0.80 0.000% * 0.0470% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 5.95, residual support = 194.4: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 90.883% * 51.1666% (0.93 5.98 194.38) = 91.548% kept O T HG LEU 68 - HB3 LEU 68 2.65 +/- 0.28 9.025% * 47.5672% (0.93 5.60 194.38) = 8.452% kept HB2 MET 26 - HB3 LEU 68 6.27 +/- 0.75 0.064% * 0.1700% (0.93 0.02 54.40) = 0.000% HG2 GLU- 3 - HB3 LEU 68 7.99 +/- 1.26 0.018% * 0.1655% (0.90 0.02 0.02) = 0.000% T HG2 PRO 23 - HB3 LEU 68 8.48 +/- 0.40 0.007% * 0.0265% (0.14 0.02 0.02) = 0.000% HB ILE 48 - HB3 LEU 68 10.98 +/- 0.59 0.002% * 0.0585% (0.32 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 17.96 +/- 3.41 0.000% * 0.1583% (0.86 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 LEU 68 15.95 +/- 0.48 0.000% * 0.1712% (0.93 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 16.82 +/- 0.67 0.000% * 0.0971% (0.53 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 21.88 +/- 4.24 0.000% * 0.1655% (0.90 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 19.37 +/- 1.01 0.000% * 0.1700% (0.93 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 19.00 +/- 0.83 0.000% * 0.0835% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 623 (0.86, 2.19, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.915, support = 5.98, residual support = 194.4: O T QD1 LEU 68 - HB2 LEU 68 2.39 +/- 0.06 96.850% * 97.5110% (0.92 5.98 194.38) = 99.993% kept T QD1 LEU 7 - HB2 LEU 68 4.72 +/- 0.57 2.355% * 0.2286% (0.64 0.02 0.02) = 0.006% T QD1 LEU 50 - HB2 LEU 68 6.86 +/- 0.87 0.245% * 0.2984% (0.84 0.02 0.02) = 0.001% HG LEU 71 - HB2 LEU 68 5.89 +/- 0.15 0.442% * 0.0830% (0.23 0.02 44.88) = 0.000% QG2 ILE 79 - HB2 LEU 68 8.23 +/- 0.65 0.066% * 0.1249% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 68 9.39 +/- 0.58 0.029% * 0.2665% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 68 12.49 +/- 0.52 0.005% * 0.2286% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 68 13.49 +/- 0.83 0.003% * 0.3320% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 14.81 +/- 0.75 0.002% * 0.2504% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 68 16.44 +/- 0.76 0.001% * 0.2153% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 15.68 +/- 0.58 0.001% * 0.1368% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 68 17.34 +/- 0.53 0.001% * 0.2416% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 46.60 +/- 8.53 0.000% * 0.0830% (0.23 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 5.67, residual support = 189.7: O T QD2 LEU 68 - HB2 LEU 68 2.70 +/- 0.38 81.624% * 87.1423% (0.90 5.72 194.38) = 96.870% kept T QB ALA 24 - HB2 LEU 68 3.79 +/- 0.55 18.307% * 12.5530% (0.18 4.02 46.07) = 3.130% kept QD1 LEU 35 - HB2 LEU 68 9.11 +/- 0.53 0.068% * 0.3047% (0.90 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.86, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 194.4: O T QD1 LEU 68 - HB3 LEU 68 2.29 +/- 0.08 97.205% * 97.5195% (0.92 6.00 194.38) = 99.994% kept T QD1 LEU 7 - HB3 LEU 68 4.46 +/- 0.41 2.112% * 0.2278% (0.64 0.02 0.02) = 0.005% T QD1 LEU 50 - HB3 LEU 68 6.40 +/- 0.60 0.240% * 0.2974% (0.84 0.02 0.02) = 0.001% HG LEU 71 - HB3 LEU 68 5.89 +/- 0.19 0.347% * 0.0827% (0.23 0.02 44.88) = 0.000% QG2 ILE 79 - HB3 LEU 68 8.01 +/- 0.61 0.062% * 0.1245% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 68 9.24 +/- 0.47 0.024% * 0.2655% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 68 12.34 +/- 0.65 0.004% * 0.2278% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 68 13.58 +/- 0.64 0.002% * 0.3309% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 68 14.50 +/- 0.61 0.002% * 0.2495% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 68 16.35 +/- 0.50 0.001% * 0.2145% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 15.57 +/- 0.68 0.001% * 0.1363% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 17.26 +/- 0.53 0.001% * 0.2408% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 46.67 +/- 8.44 0.000% * 0.0827% (0.23 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 5.72, residual support = 185.5: O T QD2 LEU 68 - HB3 LEU 68 2.96 +/- 0.36 75.474% * 83.3823% (0.90 5.74 194.38) = 94.039% kept QB ALA 24 - HB3 LEU 68 3.85 +/- 0.51 24.430% * 16.3269% (0.18 5.48 46.07) = 5.960% kept QD1 LEU 35 - HB3 LEU 68 9.02 +/- 0.53 0.096% * 0.2908% (0.90 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 6.08, residual support = 189.2: O T HA LEU 68 - HB3 LEU 68 2.69 +/- 0.25 96.477% * 50.8299% (0.84 6.10 194.38) = 96.680% kept HB3 SER 67 - HB3 LEU 68 5.43 +/- 0.91 3.503% * 48.0848% (0.90 5.36 39.17) = 3.320% kept QB SER 95 - HB3 LEU 68 11.92 +/- 0.54 0.014% * 0.1757% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 LEU 68 14.52 +/- 0.38 0.004% * 0.0697% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 19.44 +/- 0.63 0.001% * 0.1821% (0.92 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 21.63 +/- 0.57 0.000% * 0.1666% (0.84 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 21.91 +/- 0.59 0.000% * 0.1757% (0.88 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 18.57 +/- 0.58 0.001% * 0.0573% (0.29 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 21.57 +/- 1.03 0.000% * 0.0414% (0.21 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 26.33 +/- 5.03 0.000% * 0.0325% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 40.94 +/- 8.13 0.000% * 0.1841% (0.93 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 6.02, residual support = 187.7: O T HA LEU 68 - HB2 LEU 68 2.78 +/- 0.30 94.529% * 55.6825% (0.93 6.08 194.38) = 95.713% kept HB3 SER 67 - HB2 LEU 68 5.05 +/- 0.73 5.444% * 43.3018% (0.93 4.69 39.17) = 4.287% kept QB SER 95 - HB2 LEU 68 11.82 +/- 0.43 0.018% * 0.1481% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 68 14.37 +/- 0.37 0.005% * 0.1047% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 19.55 +/- 0.78 0.001% * 0.1604% (0.81 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 18.59 +/- 0.53 0.001% * 0.0900% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 21.65 +/- 0.56 0.000% * 0.1833% (0.93 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 21.95 +/- 0.78 0.000% * 0.1481% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 68 40.80 +/- 8.17 0.000% * 0.1812% (0.92 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 5.98, residual support = 217.0: O T HA LEU 28 - HB3 LEU 28 2.62 +/- 0.30 99.986% * 99.4086% (0.81 5.98 216.97) = 100.000% kept HA GLU- 36 - HB3 LEU 28 12.28 +/- 1.08 0.011% * 0.2564% (0.62 0.02 0.02) = 0.000% QA GLY 87 - HB3 LEU 28 17.68 +/- 1.29 0.001% * 0.2686% (0.65 0.02 0.02) = 0.000% QA GLY 86 - HB3 LEU 28 17.56 +/- 1.28 0.001% * 0.0664% (0.16 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.35, 2.09, 40.57 ppm): 12 chemical-shift based assignments, quality = 0.779, support = 5.05, residual support = 217.0: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 89.926% * 72.3284% (0.80 5.00 216.97) = 96.166% kept O HG LEU 28 - HB2 LEU 28 2.60 +/- 0.28 10.066% * 25.7631% (0.23 6.28 216.97) = 3.834% kept HB3 LEU 35 - HB2 LEU 28 10.26 +/- 0.66 0.002% * 0.2027% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 28 11.12 +/- 0.89 0.002% * 0.2725% (0.75 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 11.60 +/- 0.86 0.001% * 0.2143% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 28 12.58 +/- 0.91 0.001% * 0.1876% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 13.75 +/- 0.58 0.000% * 0.2893% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 14.28 +/- 1.03 0.000% * 0.1007% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 13.91 +/- 0.52 0.000% * 0.0841% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 14.22 +/- 0.46 0.000% * 0.0821% (0.23 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 36.18 +/- 5.29 0.000% * 0.2725% (0.75 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 65.10 +/- 9.78 0.000% * 0.2027% (0.56 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 217.0: O T HA LEU 28 - HB2 LEU 28 2.72 +/- 0.32 99.986% * 99.6014% (0.80 5.98 216.97) = 100.000% kept HA GLU- 36 - HB2 LEU 28 12.94 +/- 0.60 0.012% * 0.1924% (0.46 0.02 0.02) = 0.000% QA GLY 87 - HB2 LEU 28 18.27 +/- 0.99 0.002% * 0.2062% (0.50 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 634 (0.79, 2.09, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.14, residual support = 217.0: O T QD2 LEU 28 - HB2 LEU 28 2.96 +/- 0.33 96.964% * 99.3710% (0.80 6.14 216.97) = 99.996% kept QD2 LEU 61 - HB2 LEU 28 5.47 +/- 0.90 2.954% * 0.1127% (0.28 0.02 24.98) = 0.003% QD2 LEU 7 - HB2 LEU 28 9.94 +/- 0.79 0.073% * 0.3297% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 13.91 +/- 0.52 0.010% * 0.1866% (0.46 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.98, residual support = 217.0: O T QD1 LEU 28 - HB3 LEU 28 2.39 +/- 0.24 100.000% *100.0000% (0.82 5.98 216.97) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 636 (0.79, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.14, residual support = 217.0: O T QD2 LEU 28 - HB3 LEU 28 2.75 +/- 0.34 97.532% * 99.3710% (0.80 6.14 216.97) = 99.997% kept QD2 LEU 61 - HB3 LEU 28 5.38 +/- 0.71 2.410% * 0.1127% (0.28 0.02 24.98) = 0.003% T QD2 LEU 7 - HB3 LEU 28 9.92 +/- 0.78 0.050% * 0.3297% (0.82 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 28 13.42 +/- 0.93 0.008% * 0.1866% (0.46 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.98, residual support = 217.0: O T QD1 LEU 28 - HB2 LEU 28 2.36 +/- 0.24 100.000% *100.0000% (0.82 5.98 216.97) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 5.35, residual support = 113.2: HB2 LEU 31 - HA LEU 28 2.02 +/- 0.25 81.044% * 22.1833% (0.26 4.83 28.79) = 55.167% kept O T HB2 LEU 28 - HA LEU 28 2.72 +/- 0.32 18.941% * 77.1335% (0.73 5.98 216.97) = 44.832% kept HB VAL 43 - HA LEU 28 9.08 +/- 0.81 0.012% * 0.2273% (0.64 0.02 0.02) = 0.000% HB VAL 38 - HA LEU 28 12.21 +/- 0.23 0.002% * 0.0918% (0.26 0.02 0.02) = 0.000% HG3 GLN 56 - HA LEU 28 20.08 +/- 1.01 0.000% * 0.2814% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 28 19.42 +/- 0.28 0.000% * 0.0827% (0.23 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 640 (1.34, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.778, support = 5.98, residual support = 217.0: O HB3 LEU 28 - HA LEU 28 2.62 +/- 0.30 99.785% * 97.6563% (0.78 5.98 216.97) = 99.999% kept HB3 LEU 35 - HA LEU 28 8.55 +/- 0.53 0.100% * 0.3415% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 28 11.35 +/- 0.44 0.018% * 0.3267% (0.78 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 28 9.86 +/- 0.28 0.043% * 0.1328% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 28 11.60 +/- 0.76 0.017% * 0.2146% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 28 11.76 +/- 0.47 0.014% * 0.2146% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 28 12.74 +/- 0.33 0.010% * 0.2064% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 28 14.40 +/- 0.42 0.005% * 0.2431% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 12.94 +/- 0.35 0.008% * 0.1078% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 28 35.86 +/- 5.86 0.000% * 0.2146% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 64.76 +/-10.00 0.000% * 0.3415% (0.81 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.79, 3.96, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 6.16, residual support = 217.0: T QD2 LEU 28 - HA LEU 28 2.13 +/- 0.30 99.476% * 99.3737% (0.83 6.16 216.97) = 99.999% kept QD2 LEU 61 - HA LEU 28 5.99 +/- 0.68 0.485% * 0.1122% (0.29 0.02 24.98) = 0.001% QD2 LEU 7 - HA LEU 28 8.65 +/- 0.40 0.036% * 0.3283% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 12.94 +/- 0.35 0.003% * 0.1858% (0.48 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 6.0, residual support = 217.0: T QD1 LEU 28 - HA LEU 28 3.86 +/- 0.17 100.000% *100.0000% (0.84 6.00 216.97) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 643 (0.51, 0.51, 25.37 ppm): 1 diagonal assignment: * QD1 LEU 28 - QD1 LEU 28 (1.00) kept Peak 644 (0.80, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.16, residual support = 217.0: O T QD2 LEU 28 - QD1 LEU 28 2.03 +/- 0.05 95.924% * 99.3399% (1.00 6.16 216.97) = 99.993% kept QD2 LEU 61 - QD1 LEU 28 3.50 +/- 0.28 4.054% * 0.1573% (0.49 0.02 24.98) = 0.007% QD2 LEU 7 - QD1 LEU 28 8.63 +/- 0.61 0.018% * 0.3167% (0.98 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 11.07 +/- 0.37 0.004% * 0.1862% (0.58 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.36, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.675, support = 6.15, residual support = 217.0: O HG LEU 28 - QD1 LEU 28 2.10 +/- 0.01 66.815% * 51.8521% (0.69 6.23 216.97) = 69.060% kept O HB3 LEU 28 - QD1 LEU 28 2.39 +/- 0.24 33.117% * 46.8692% (0.65 5.98 216.97) = 30.940% kept HG3 ARG+ 47 - QD1 LEU 28 7.67 +/- 0.88 0.034% * 0.2293% (0.95 0.02 0.02) = 0.000% HB3 LEU 7 - QD1 LEU 28 9.92 +/- 0.49 0.006% * 0.2418% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 28 9.48 +/- 0.59 0.009% * 0.1694% (0.70 0.02 0.02) = 0.000% HB3 LEU 35 - QD1 LEU 28 8.75 +/- 0.60 0.013% * 0.0674% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD1 LEU 28 12.15 +/- 0.54 0.002% * 0.1568% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 11.07 +/- 0.37 0.003% * 0.0634% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 28 31.26 +/- 4.33 0.000% * 0.2293% (0.95 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 28 52.45 +/- 8.10 0.000% * 0.0540% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 28 55.25 +/- 8.43 0.000% * 0.0674% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.09, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 217.0: O T HB2 LEU 28 - QD1 LEU 28 2.36 +/- 0.24 98.718% * 99.1842% (0.97 5.98 216.97) = 99.999% kept HB2 LEU 31 - QD1 LEU 28 5.25 +/- 0.33 1.167% * 0.0680% (0.20 0.02 28.79) = 0.001% HB VAL 43 - QD1 LEU 28 8.79 +/- 0.98 0.074% * 0.2085% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 34 - QD1 LEU 28 9.89 +/- 0.45 0.030% * 0.0680% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 28 15.86 +/- 0.96 0.001% * 0.3430% (1.00 0.02 0.02) = 0.000% HB VAL 38 - QD1 LEU 28 12.29 +/- 0.42 0.007% * 0.0680% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 28 14.89 +/- 0.48 0.002% * 0.0602% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 647 (3.96, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 217.0: T HA LEU 28 - QD1 LEU 28 3.86 +/- 0.17 99.704% * 99.4803% (1.00 6.00 216.97) = 99.999% kept HA GLU- 36 - QD1 LEU 28 10.98 +/- 0.57 0.207% * 0.2278% (0.69 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 28 14.11 +/- 0.79 0.047% * 0.2408% (0.73 0.02 0.02) = 0.000% QA GLY 86 - QD1 LEU 28 14.38 +/- 0.70 0.041% * 0.0512% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.16, residual support = 217.0: O T QD1 LEU 28 - QD2 LEU 28 2.03 +/- 0.05 100.000% *100.0000% (0.99 6.16 216.97) = 100.000% kept Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 5.81, residual support = 198.4: O T HB2 LEU 28 - QD2 LEU 28 2.96 +/- 0.33 46.484% * 90.6525% (0.97 6.14 216.97) = 90.156% kept HB2 LEU 31 - QD2 LEU 28 2.92 +/- 0.45 52.992% * 8.6815% (0.20 2.87 28.79) = 9.843% kept HB VAL 43 - QD2 LEU 28 7.48 +/- 1.34 0.329% * 0.1857% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 34 - QD2 LEU 28 7.55 +/- 0.42 0.162% * 0.0606% (0.20 0.02 0.02) = 0.000% HB VAL 38 - QD2 LEU 28 10.18 +/- 0.63 0.028% * 0.0606% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - QD2 LEU 28 15.45 +/- 0.81 0.002% * 0.3055% (1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 28 14.71 +/- 0.42 0.003% * 0.0536% (0.18 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 6.16, residual support = 217.0: T HA LEU 28 - QD2 LEU 28 2.13 +/- 0.30 99.967% * 99.3042% (0.95 6.16 216.97) = 100.000% kept HA GLU- 36 - QD2 LEU 28 9.40 +/- 0.98 0.028% * 0.2955% (0.87 0.02 0.02) = 0.000% QA GLY 87 - QD2 LEU 28 14.22 +/- 1.19 0.002% * 0.3055% (0.90 0.02 0.02) = 0.000% QA GLY 86 - QD2 LEU 28 14.01 +/- 1.05 0.002% * 0.0947% (0.28 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 12 chemical-shift based assignments, quality = 0.649, support = 6.24, residual support = 217.0: O HB3 LEU 28 - QD2 LEU 28 2.75 +/- 0.34 19.799% * 83.0375% (1.00 6.14 216.97) = 57.547% kept O HG LEU 28 - QD2 LEU 28 2.10 +/- 0.02 79.995% * 15.1613% (0.18 6.38 216.97) = 42.452% kept HB3 LEU 35 - QD2 LEU 28 6.83 +/- 0.83 0.094% * 0.2266% (0.84 0.02 0.02) = 0.001% HG3 ARG+ 47 - QD2 LEU 28 7.84 +/- 0.96 0.043% * 0.2172% (0.80 0.02 0.02) = 0.000% HB3 LEU 7 - QD2 LEU 28 8.01 +/- 0.61 0.029% * 0.1536% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 28 9.77 +/- 0.56 0.009% * 0.2707% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 28 9.28 +/- 0.58 0.012% * 0.1661% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD2 LEU 28 10.23 +/- 0.40 0.006% * 0.1115% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD2 LEU 28 10.82 +/- 0.78 0.005% * 0.1320% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 28 9.89 +/- 0.36 0.008% * 0.0796% (0.29 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 28 31.09 +/- 4.77 0.000% * 0.2172% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 28 55.10 +/- 8.36 0.000% * 0.2266% (0.84 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.37, 1.37, 27.31 ppm): 2 diagonal assignments: * HG LEU 28 - HG LEU 28 (1.00) kept HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Peak 654 (0.51, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.23, residual support = 217.0: O T QD1 LEU 28 - HG LEU 28 2.10 +/- 0.01 99.946% * 99.9067% (1.00 6.23 216.97) = 100.000% kept T QD1 LEU 28 - HG3 ARG+ 47 7.67 +/- 0.88 0.054% * 0.0933% (0.29 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 655 (3.96, 1.37, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.23, residual support = 217.0: O HA LEU 28 - HG LEU 28 3.40 +/- 0.21 99.257% * 99.2210% (1.00 6.23 216.97) = 99.999% kept QA GLY 87 - HG3 ARG+ 47 10.03 +/- 1.56 0.415% * 0.0710% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 28 12.48 +/- 1.11 0.054% * 0.2318% (0.73 0.02 0.02) = 0.000% T HA LEU 28 - HG3 ARG+ 47 11.60 +/- 0.76 0.071% * 0.0926% (0.29 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 47 11.75 +/- 0.56 0.063% * 0.0674% (0.21 0.02 0.02) = 0.000% QA GLY 86 - HG3 ARG+ 47 11.05 +/- 1.25 0.127% * 0.0163% (0.05 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 28 17.60 +/- 1.43 0.007% * 0.2440% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 28 17.54 +/- 1.18 0.006% * 0.0559% (0.18 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.66, 1.66, 26.66 ppm): 1 diagonal assignment: * HG LEU 7 - HG LEU 7 (1.00) kept Peak 657 (0.85, 0.85, 26.01 ppm): 3 diagonal assignments: * QD1 LEU 68 - QD1 LEU 68 (1.00) kept QD1 LEU 50 - QD1 LEU 50 (0.17) kept QD1 LEU 7 - QD1 LEU 7 (0.09) kept Peak 658 (0.87, 0.87, 26.34 ppm): 2 diagonal assignments: * QD1 LEU 7 - QD1 LEU 7 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.09) kept Peak 659 (0.80, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.31, residual support = 191.1: O QD2 LEU 7 - QD1 LEU 7 2.06 +/- 0.05 97.320% * 99.1901% (0.98 6.31 191.08) = 99.998% kept QD2 LEU 28 - QD1 LEU 7 6.04 +/- 0.75 0.219% * 0.3201% (1.00 0.02 0.02) = 0.001% QD2 LEU 7 - QD1 LEU 68 4.17 +/- 0.17 1.458% * 0.0479% (0.15 0.02 0.02) = 0.001% QD2 LEU 28 - QD1 LEU 68 5.13 +/- 0.93 0.747% * 0.0488% (0.15 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 7 6.59 +/- 0.88 0.146% * 0.1562% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 9.11 +/- 0.29 0.014% * 0.1849% (0.58 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 68 6.65 +/- 0.38 0.092% * 0.0238% (0.07 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.23 +/- 0.20 0.004% * 0.0282% (0.09 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.66, 0.87, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.973, support = 5.9, residual support = 191.1: O HG LEU 7 - QD1 LEU 7 2.12 +/- 0.01 51.886% * 47.6378% (1.00 5.52 191.08) = 50.734% kept O HB2 LEU 7 - QD1 LEU 7 2.15 +/- 0.07 46.740% * 51.3512% (0.95 6.30 191.08) = 49.265% kept HG LEU 7 - QD1 LEU 68 4.16 +/- 0.28 0.999% * 0.0263% (0.15 0.02 0.02) = 0.001% HB2 LEU 7 - QD1 LEU 68 5.20 +/- 0.17 0.238% * 0.0249% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 7 7.31 +/- 0.39 0.033% * 0.0430% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 68 6.59 +/- 0.35 0.061% * 0.0066% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 7 9.14 +/- 0.49 0.008% * 0.0341% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 7 9.24 +/- 0.69 0.008% * 0.0233% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 68 8.11 +/- 0.61 0.019% * 0.0052% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 7 12.92 +/- 0.78 0.001% * 0.0709% (0.41 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 7 18.28 +/- 2.77 0.000% * 0.1631% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 68 16.21 +/- 3.11 0.002% * 0.0249% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 7 16.85 +/- 1.23 0.000% * 0.0976% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 68 10.58 +/- 0.30 0.003% * 0.0036% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 68 13.70 +/- 0.60 0.001% * 0.0108% (0.06 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 68 16.59 +/- 1.27 0.000% * 0.0149% (0.09 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 7 50.28 +/- 9.38 0.000% * 0.1709% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 7 53.59 +/- 9.33 0.000% * 0.1252% (0.73 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 7 56.42 +/- 9.87 0.000% * 0.1046% (0.61 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 68 49.01 +/- 8.99 0.000% * 0.0261% (0.15 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 68 52.35 +/- 9.02 0.000% * 0.0191% (0.11 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 68 55.25 +/- 9.47 0.000% * 0.0159% (0.09 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 661 (1.37, 0.87, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.0, residual support = 191.1: O T HB3 LEU 7 - QD1 LEU 7 2.97 +/- 0.25 91.103% * 98.0345% (0.92 6.00 191.08) = 99.991% kept T HB2 LYS+ 20 - QD1 LEU 7 5.38 +/- 0.45 3.649% * 0.1329% (0.38 0.02 17.22) = 0.005% T HB3 LEU 7 - QD1 LEU 68 5.84 +/- 0.19 1.732% * 0.0498% (0.14 0.02 0.02) = 0.001% HG LEU 28 - QD1 LEU 7 8.70 +/- 0.84 0.159% * 0.3268% (0.92 0.02 0.02) = 0.001% HB2 ARG+ 74 - QD1 LEU 7 6.68 +/- 0.32 0.811% * 0.0479% (0.14 0.02 0.02) = 0.000% HG LEU 28 - QD1 LEU 68 7.22 +/- 0.83 0.630% * 0.0498% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 7 9.24 +/- 0.69 0.102% * 0.2614% (0.74 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 7 8.48 +/- 0.90 0.191% * 0.1329% (0.38 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 68 6.94 +/- 0.51 0.664% * 0.0203% (0.06 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 9.11 +/- 0.29 0.113% * 0.0877% (0.25 0.02 0.02) = 0.000% T HB2 LYS+ 20 - QD1 LEU 68 7.76 +/- 0.33 0.342% * 0.0203% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 7 12.61 +/- 0.73 0.016% * 0.2571% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 74 - QD1 LEU 68 7.51 +/- 0.29 0.393% * 0.0073% (0.02 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.58 +/- 0.30 0.049% * 0.0398% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 68 13.27 +/- 0.65 0.013% * 0.0392% (0.11 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.23 +/- 0.20 0.034% * 0.0134% (0.04 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 7 32.74 +/- 6.27 0.000% * 0.2571% (0.73 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 68 31.11 +/- 6.09 0.000% * 0.0392% (0.11 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 7 53.00 +/- 9.28 0.000% * 0.1587% (0.45 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 68 51.77 +/- 8.97 0.000% * 0.0242% (0.07 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.09 A, kept. Peak 662 (1.65, 0.79, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 6.44, residual support = 191.1: O HG LEU 7 - QD2 LEU 7 2.10 +/- 0.02 92.267% * 47.8334% (0.99 6.39 191.08) = 91.797% kept O HB2 LEU 7 - QD2 LEU 7 3.18 +/- 0.02 7.679% * 51.3606% (0.98 6.94 191.08) = 8.203% kept HB3 LYS+ 58 - QD2 LEU 7 7.76 +/- 0.40 0.039% * 0.0212% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD2 LEU 7 9.88 +/- 0.39 0.009% * 0.0466% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD2 LEU 7 11.67 +/- 0.45 0.003% * 0.0377% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD2 LEU 7 13.66 +/- 0.69 0.001% * 0.0735% (0.49 0.02 0.02) = 0.000% QD LYS+ 92 - QD2 LEU 7 17.35 +/- 1.49 0.000% * 0.0977% (0.65 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 7 20.10 +/- 2.78 0.000% * 0.1355% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD2 LEU 7 15.67 +/- 0.50 0.001% * 0.0233% (0.15 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 7 51.75 +/- 9.77 0.000% * 0.1458% (0.97 0.02 0.02) = 0.000% QD LYS+ 119 - QD2 LEU 7 54.98 +/- 9.77 0.000% * 0.1209% (0.80 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 7 57.78 +/-10.35 0.000% * 0.1038% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 663 (1.36, 0.79, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 6.47, residual support = 191.1: O HB3 LEU 7 - QD2 LEU 7 2.46 +/- 0.17 99.567% * 98.2903% (1.00 6.47 191.08) = 99.999% kept HB2 LYS+ 20 - QD2 LEU 7 7.02 +/- 0.28 0.212% * 0.1971% (0.65 0.02 17.22) = 0.000% HB3 LYS+ 58 - QD2 LEU 7 7.76 +/- 0.40 0.103% * 0.2130% (0.70 0.02 0.02) = 0.000% HB3 LEU 28 - QD2 LEU 7 9.92 +/- 0.78 0.026% * 0.1971% (0.65 0.02 0.02) = 0.000% HG LEU 28 - QD2 LEU 7 10.06 +/- 0.99 0.024% * 0.2093% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 7 8.93 +/- 0.22 0.046% * 0.0797% (0.26 0.02 0.02) = 0.000% HB3 LEU 35 - QD2 LEU 7 10.53 +/- 0.33 0.017% * 0.0847% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 7 13.10 +/- 0.60 0.005% * 0.2882% (0.95 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 7 34.51 +/- 6.39 0.000% * 0.2882% (0.95 0.02 0.02) = 0.000% QG LYS+ 119 - QD2 LEU 7 54.40 +/- 9.72 0.000% * 0.0678% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 7 57.20 +/-10.17 0.000% * 0.0847% (0.28 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 664 (5.15, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.56, residual support = 191.1: T HA LEU 7 - QD2 LEU 7 2.12 +/- 0.22 99.934% * 99.7891% (0.99 6.56 191.08) = 100.000% kept HA PHE 51 - QD2 LEU 7 7.66 +/- 0.41 0.066% * 0.2109% (0.69 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: * HG LEU 50 - HG LEU 50 (1.00) kept Peak 666 (0.87, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.36, residual support = 172.6: O T QD1 LEU 50 - HG LEU 50 2.10 +/- 0.02 99.645% * 97.9620% (0.98 5.36 172.64) = 99.999% kept QD1 LEU 7 - HG LEU 50 6.03 +/- 0.71 0.252% * 0.3656% (0.98 0.02 0.02) = 0.001% T QD1 LEU 68 - HG LEU 50 7.53 +/- 0.28 0.049% * 0.2562% (0.69 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 50 8.21 +/- 0.57 0.030% * 0.1533% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 9.57 +/- 0.49 0.012% * 0.2906% (0.78 0.02 0.02) = 0.000% T QG2 ILE 9 - HG LEU 50 10.55 +/- 0.36 0.006% * 0.1151% (0.31 0.02 0.02) = 0.000% QG2 VAL 38 - HG LEU 50 12.65 +/- 0.34 0.002% * 0.1151% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 50 14.87 +/- 0.76 0.001% * 0.2850% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 14.18 +/- 0.42 0.001% * 0.1037% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 15.24 +/- 0.25 0.001% * 0.1272% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 50 50.71 +/- 8.34 0.000% * 0.2262% (0.61 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 667 (1.05, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.91, residual support = 172.6: O T HB3 LEU 50 - HG LEU 50 2.99 +/- 0.03 99.550% * 99.1407% (0.99 5.91 172.64) = 99.999% kept QD2 LEU 71 - HG LEU 50 8.12 +/- 0.26 0.252% * 0.3353% (0.99 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 50 9.57 +/- 0.49 0.097% * 0.3325% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 50 9.44 +/- 0.25 0.102% * 0.1915% (0.57 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 668 (1.84, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 172.6: O T HB2 LEU 50 - HG LEU 50 2.67 +/- 0.05 95.435% * 98.4379% (1.00 5.99 172.64) = 99.996% kept HB2 LYS+ 58 - HG LEU 50 4.51 +/- 0.27 4.495% * 0.0820% (0.25 0.02 32.06) = 0.004% HG LEU 35 - HG LEU 50 11.20 +/- 0.81 0.020% * 0.2127% (0.65 0.02 0.02) = 0.000% QB LYS+ 32 - HG LEU 50 11.06 +/- 0.47 0.020% * 0.1994% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG LEU 50 12.94 +/- 0.88 0.008% * 0.3223% (0.98 0.02 0.02) = 0.000% HB2 LEU 35 - HG LEU 50 12.66 +/- 0.50 0.009% * 0.2127% (0.65 0.02 0.02) = 0.000% HB VAL 82 - HG LEU 50 13.52 +/- 0.41 0.006% * 0.1994% (0.61 0.02 0.02) = 0.000% HG3 PRO 17 - HG LEU 50 15.34 +/- 1.43 0.003% * 0.1861% (0.57 0.02 0.02) = 0.000% HB3 MET 46 - HG LEU 50 14.84 +/- 0.68 0.003% * 0.1474% (0.45 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.43, residual support = 172.6: O T HA LEU 50 - HG LEU 50 2.43 +/- 0.09 99.981% * 99.7094% (0.98 5.43 172.64) = 100.000% kept HA ALA 81 - HG LEU 50 10.67 +/- 0.19 0.014% * 0.1972% (0.53 0.02 0.02) = 0.000% HA TYR 22 - HG LEU 50 12.75 +/- 0.28 0.005% * 0.0935% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 670 (0.86, 0.86, 25.69 ppm): 2 diagonal assignments: * QD1 LEU 50 - QD1 LEU 50 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.17) kept Peak 671 (1.26, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 5.36, residual support = 172.6: O T HG LEU 50 - QD1 LEU 50 2.10 +/- 0.02 79.683% * 98.0428% (0.92 5.36 172.64) = 99.984% kept T HB3 LYS+ 58 - QD1 LEU 50 3.07 +/- 0.31 9.959% * 0.0747% (0.19 0.02 32.06) = 0.010% HG LEU 31 - QD1 LEU 68 4.00 +/- 0.91 3.139% * 0.0859% (0.22 0.02 0.02) = 0.003% HB3 LEU 31 - QD1 LEU 68 3.43 +/- 0.54 6.238% * 0.0133% (0.03 0.02 0.02) = 0.001% HG13 ILE 79 - QD1 LEU 50 5.13 +/- 0.34 0.436% * 0.1629% (0.41 0.02 8.12) = 0.001% HB3 LEU 61 - QD1 LEU 50 6.45 +/- 0.29 0.101% * 0.2878% (0.73 0.02 7.02) = 0.000% HG LEU 31 - QD1 LEU 50 7.73 +/- 0.62 0.036% * 0.3955% (1.00 0.02 0.02) = 0.000% T HG13 ILE 79 - QD1 LEU 68 5.38 +/- 0.32 0.310% * 0.0354% (0.09 0.02 0.02) = 0.000% T HG LEU 50 - QD1 LEU 68 7.53 +/- 0.28 0.039% * 0.0795% (0.20 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 9.60 +/- 0.41 0.009% * 0.2045% (0.52 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 68 8.16 +/- 0.24 0.023% * 0.0625% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 LEU 50 8.86 +/- 0.47 0.015% * 0.0612% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.23 +/- 0.20 0.003% * 0.0444% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.58 +/- 0.30 0.005% * 0.0162% (0.04 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 68 16.40 +/- 2.80 0.001% * 0.0354% (0.09 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 50 19.86 +/- 2.03 0.000% * 0.1629% (0.41 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 50 45.97 +/- 7.91 0.000% * 0.1929% (0.49 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 68 41.98 +/- 7.79 0.000% * 0.0419% (0.11 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.84, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 172.6: O T HB2 LEU 50 - QD1 LEU 50 2.04 +/- 0.06 82.891% * 97.8806% (1.00 5.54 172.64) = 99.981% kept HB2 LYS+ 58 - QD1 LEU 50 2.73 +/- 0.28 16.978% * 0.0881% (0.25 0.02 32.06) = 0.018% HG2 LYS+ 32 - QD1 LEU 68 7.90 +/- 0.47 0.027% * 0.0752% (0.21 0.02 0.02) = 0.000% HG LEU 35 - QD1 LEU 68 7.84 +/- 0.53 0.029% * 0.0497% (0.14 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 50 9.93 +/- 0.34 0.007% * 0.2142% (0.61 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 68 7.91 +/- 0.42 0.026% * 0.0466% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 LEU 50 11.29 +/- 0.76 0.003% * 0.3462% (0.98 0.02 0.02) = 0.000% HG LEU 35 - QD1 LEU 50 10.72 +/- 0.65 0.004% * 0.2285% (0.65 0.02 0.02) = 0.000% T HB2 LEU 50 - QD1 LEU 68 8.98 +/- 0.33 0.012% * 0.0768% (0.22 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 50 11.92 +/- 0.50 0.002% * 0.2285% (0.65 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 68 9.41 +/- 0.68 0.010% * 0.0497% (0.14 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 50 12.70 +/- 0.51 0.001% * 0.2142% (0.61 0.02 0.02) = 0.000% T HB3 MET 46 - QD1 LEU 50 13.38 +/- 0.49 0.001% * 0.1583% (0.45 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 50 14.73 +/- 1.20 0.001% * 0.2000% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 58 - QD1 LEU 68 10.58 +/- 0.34 0.004% * 0.0191% (0.05 0.02 0.02) = 0.000% T HB3 MET 46 - QD1 LEU 68 11.93 +/- 0.44 0.002% * 0.0344% (0.10 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 68 14.09 +/- 0.49 0.001% * 0.0466% (0.13 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 68 15.75 +/- 0.92 0.000% * 0.0435% (0.12 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.05, 0.86, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.51, residual support = 172.6: O T HB3 LEU 50 - QD1 LEU 50 2.71 +/- 0.06 97.856% * 98.8203% (0.97 5.51 172.64) = 99.995% kept QD2 LEU 71 - QD1 LEU 50 5.82 +/- 0.27 1.017% * 0.3585% (0.97 0.02 0.02) = 0.004% T QD2 LEU 71 - QD1 LEU 68 6.16 +/- 0.09 0.719% * 0.0779% (0.21 0.02 44.88) = 0.001% T QG2 THR 10 - QD1 LEU 50 9.60 +/- 0.41 0.051% * 0.3657% (0.98 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 50 9.14 +/- 0.29 0.067% * 0.1808% (0.49 0.02 0.02) = 0.000% T HB3 LEU 50 - QD1 LEU 68 8.05 +/- 0.36 0.148% * 0.0779% (0.21 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 68 8.34 +/- 0.44 0.122% * 0.0393% (0.11 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.23 +/- 0.20 0.019% * 0.0795% (0.21 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 674 (5.23, 0.86, 25.69 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 5.13, residual support = 172.6: T HA LEU 50 - QD1 LEU 50 3.76 +/- 0.04 57.638% * 99.4133% (1.00 5.13 172.64) = 99.975% kept T HA TYR 22 - QD1 LEU 68 3.97 +/- 0.11 41.475% * 0.0317% (0.08 0.02 3.81) = 0.023% T HA LEU 50 - QD1 LEU 68 8.20 +/- 0.26 0.553% * 0.0843% (0.22 0.02 0.02) = 0.001% HA ALA 81 - QD1 LEU 50 10.32 +/- 0.18 0.136% * 0.2669% (0.69 0.02 0.02) = 0.001% T HA TYR 22 - QD1 LEU 50 11.16 +/- 0.36 0.086% * 0.1458% (0.38 0.02 0.02) = 0.000% T HA ALA 81 - QD1 LEU 68 10.69 +/- 0.31 0.112% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) kept Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 6.59, residual support = 182.0: O T HB3 GLN 49 - HA GLN 49 2.67 +/- 0.09 98.389% * 98.0154% (0.95 6.59 182.02) = 99.998% kept HB3 LYS+ 58 - HA GLN 49 6.14 +/- 0.26 0.715% * 0.1060% (0.34 0.02 0.02) = 0.001% HG2 ARG+ 47 - HA GLN 49 6.90 +/- 0.66 0.398% * 0.1383% (0.44 0.02 0.02) = 0.001% HB2 LEU 57 - HA GLN 49 7.83 +/- 0.39 0.162% * 0.1871% (0.60 0.02 55.42) = 0.000% QD LYS+ 58 - HA GLN 49 7.62 +/- 0.56 0.209% * 0.1268% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLN 49 10.83 +/- 0.50 0.023% * 0.3023% (0.97 0.02 0.02) = 0.000% HB VAL 73 - HA GLN 49 9.96 +/- 0.28 0.038% * 0.0858% (0.27 0.02 0.02) = 0.000% T HB3 GLN 49 - HA ASN 12 10.84 +/- 0.63 0.025% * 0.0589% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA ASN 12 11.49 +/- 0.39 0.016% * 0.0274% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA GLN 49 13.91 +/- 0.95 0.005% * 0.0769% (0.25 0.02 0.02) = 0.000% HB3 LEU 37 - HA GLN 49 18.95 +/- 0.38 0.001% * 0.2977% (0.95 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 13.96 +/- 0.81 0.005% * 0.0370% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLN 49 15.38 +/- 0.46 0.003% * 0.0476% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASN 12 16.20 +/- 0.44 0.002% * 0.0589% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLN 49 17.00 +/- 0.61 0.002% * 0.0769% (0.25 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 16.90 +/- 0.96 0.002% * 0.0251% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 16.07 +/- 0.52 0.002% * 0.0210% (0.07 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 21.41 +/- 0.73 0.000% * 0.0598% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 17.57 +/- 0.82 0.001% * 0.0152% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 19.93 +/- 0.32 0.001% * 0.0170% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 18.71 +/- 0.72 0.001% * 0.0094% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 12 20.29 +/- 0.73 0.001% * 0.0152% (0.05 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 55.61 +/- 9.80 0.000% * 0.1623% (0.52 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 56.66 +/-12.49 0.000% * 0.0321% (0.10 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.932, support = 6.69, residual support = 182.0: O T HG3 GLN 49 - HA GLN 49 2.53 +/- 0.40 93.991% * 97.4072% (0.93 6.70 182.02) = 99.991% kept HG3 GLU- 60 - HA GLN 49 4.37 +/- 0.44 5.622% * 0.1379% (0.44 0.02 7.91) = 0.008% HB ILE 79 - HA GLN 49 7.84 +/- 0.17 0.152% * 0.2463% (0.79 0.02 4.13) = 0.000% QB MET 18 - HA ASN 12 9.43 +/- 0.17 0.051% * 0.0562% (0.18 0.02 0.02) = 0.000% QB MET 18 - HA GLN 49 12.74 +/- 0.30 0.008% * 0.2839% (0.91 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 49 9.97 +/- 0.46 0.034% * 0.0539% (0.17 0.02 0.02) = 0.000% T HG3 GLN 49 - HA ASN 12 11.70 +/- 0.84 0.025% * 0.0576% (0.18 0.02 0.02) = 0.000% HG3 MET 46 - HA GLN 49 11.46 +/- 0.64 0.015% * 0.0855% (0.27 0.02 0.02) = 0.000% HB2 GLN 56 - HA GLN 49 10.99 +/- 0.37 0.021% * 0.0609% (0.20 0.02 0.02) = 0.000% QG MET 96 - HA GLN 49 15.45 +/- 1.58 0.003% * 0.3076% (0.99 0.02 0.02) = 0.000% HG3 MET 46 - HA ASN 12 10.35 +/- 1.15 0.034% * 0.0169% (0.05 0.02 0.02) = 0.000% T HB ILE 79 - HA ASN 12 12.88 +/- 0.55 0.008% * 0.0487% (0.16 0.02 0.02) = 0.000% HB VAL 97 - HA GLN 49 18.76 +/- 1.81 0.001% * 0.3049% (0.98 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 13.79 +/- 0.42 0.005% * 0.0539% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLN 49 15.14 +/- 0.48 0.003% * 0.0685% (0.22 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 11.44 +/- 0.59 0.016% * 0.0107% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLN 49 20.70 +/- 2.26 0.000% * 0.2463% (0.79 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 14.36 +/- 0.55 0.004% * 0.0273% (0.09 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 16.02 +/- 1.04 0.002% * 0.0120% (0.04 0.02 0.02) = 0.000% QG MET 96 - HA ASN 12 22.07 +/- 2.44 0.000% * 0.0609% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 17.16 +/- 0.58 0.001% * 0.0136% (0.04 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 17.44 +/- 0.58 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HA ASN 12 25.98 +/- 3.12 0.000% * 0.0487% (0.16 0.02 0.02) = 0.000% HB VAL 97 - HA ASN 12 26.33 +/- 2.39 0.000% * 0.0603% (0.19 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 59.41 +/- 9.69 0.000% * 0.2668% (0.85 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 60.90 +/-12.68 0.000% * 0.0528% (0.17 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 6.7, residual support = 182.0: O T HG2 GLN 49 - HA GLN 49 2.80 +/- 0.29 99.766% * 98.9067% (0.97 6.70 182.02) = 100.000% kept HG2 MET 46 - HA GLN 49 9.95 +/- 0.58 0.061% * 0.2186% (0.72 0.02 0.02) = 0.000% HG2 MET 46 - HA ASN 12 9.36 +/- 0.87 0.100% * 0.0433% (0.14 0.02 0.02) = 0.000% QG GLU- 94 - HA GLN 49 13.09 +/- 1.39 0.015% * 0.2700% (0.88 0.02 0.02) = 0.000% T HG2 GLN 49 - HA ASN 12 10.66 +/- 0.83 0.048% * 0.0584% (0.19 0.02 0.02) = 0.000% HG2 PRO 23 - HA GLN 49 18.33 +/- 0.19 0.001% * 0.2515% (0.82 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLN 49 16.60 +/- 0.36 0.003% * 0.1238% (0.41 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ASN 12 15.34 +/- 0.68 0.005% * 0.0245% (0.08 0.02 0.02) = 0.000% QG GLU- 94 - HA ASN 12 20.70 +/- 1.08 0.001% * 0.0534% (0.17 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 24.58 +/- 0.37 0.000% * 0.0498% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.63, residual support = 232.5: O T HG2 GLN 56 - HA GLN 56 3.09 +/- 0.60 100.000% *100.0000% (0.83 7.63 232.49) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 5.64, residual support = 232.5: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 89.296% * 67.5067% (0.82 5.57 232.49) = 94.682% kept O T HG3 GLN 56 - HB3 GLN 56 2.50 +/- 0.08 10.702% * 31.6360% (0.31 6.87 232.49) = 5.318% kept HG3 GLN 49 - HB3 GLN 56 10.42 +/- 0.79 0.002% * 0.0417% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 56 19.02 +/- 0.36 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 21.43 +/- 0.60 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 18.76 +/- 0.82 0.000% * 0.0674% (0.23 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 23.49 +/- 1.06 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 685 (1.92, 2.06, 28.93 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 5.57, residual support = 232.5: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 100.000% * 98.6025% (0.91 5.57 232.49) = 100.000% kept QB GLU- 94 - HB2 GLN 56 19.75 +/- 0.98 0.000% * 0.3446% (0.88 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 56 17.09 +/- 0.28 0.000% * 0.1218% (0.31 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 20.86 +/- 1.14 0.000% * 0.2310% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLN 56 22.51 +/- 0.26 0.000% * 0.3202% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 24.93 +/- 0.31 0.000% * 0.2453% (0.63 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 GLN 56 22.97 +/- 0.83 0.000% * 0.0795% (0.20 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 33.33 +/- 2.34 0.000% * 0.0551% (0.14 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 5.82, residual support = 232.5: O HG2 GLN 56 - HB2 GLN 56 2.58 +/- 0.04 100.000% * 99.9518% (0.88 5.82 232.49) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 20.11 +/- 1.01 0.000% * 0.0482% (0.12 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.76, residual support = 232.5: O T HG2 GLN 56 - HB3 GLN 56 2.81 +/- 0.32 99.999% * 99.9585% (0.88 6.76 232.49) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 19.51 +/- 1.00 0.001% * 0.0415% (0.12 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 688 (4.40, 1.92, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 7.26, residual support = 232.5: O T HA GLN 56 - HB3 GLN 56 3.02 +/- 0.09 96.138% * 98.5528% (0.91 7.26 232.49) = 99.997% kept HA LYS+ 58 - HB3 GLN 56 5.30 +/- 0.46 3.741% * 0.0683% (0.23 0.02 0.02) = 0.003% HA1 GLY 59 - HB3 GLN 56 9.32 +/- 0.48 0.119% * 0.2685% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB3 GLN 56 18.85 +/- 0.32 0.002% * 0.1989% (0.66 0.02 0.02) = 0.000% HA ASP- 30 - HB3 GLN 56 24.47 +/- 0.34 0.000% * 0.1772% (0.59 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 26.80 +/- 0.62 0.000% * 0.2093% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB3 GLN 56 41.47 +/- 3.40 0.000% * 0.1333% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB3 GLN 56 50.93 +/- 6.42 0.000% * 0.1228% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 57.28 +/- 9.13 0.000% * 0.1028% (0.34 0.02 0.02) = 0.000% HA SER 113 - HB3 GLN 56 64.55 +/-10.61 0.000% * 0.1661% (0.56 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.40, 2.06, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 6.28, residual support = 232.5: O T HA GLN 56 - HB2 GLN 56 2.42 +/- 0.06 99.502% * 98.3309% (0.91 6.28 232.49) = 100.000% kept HA LYS+ 58 - HB2 GLN 56 5.97 +/- 0.18 0.468% * 0.0788% (0.23 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 GLN 56 9.43 +/- 0.23 0.029% * 0.3096% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB2 GLN 56 20.02 +/- 0.48 0.000% * 0.2294% (0.66 0.02 0.02) = 0.000% HA ASP- 30 - HB2 GLN 56 25.00 +/- 0.33 0.000% * 0.2044% (0.59 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 26.55 +/- 0.69 0.000% * 0.2414% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 41.76 +/- 3.40 0.000% * 0.1538% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB2 GLN 56 51.30 +/- 6.43 0.000% * 0.1416% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 GLN 56 57.65 +/- 9.13 0.000% * 0.1186% (0.34 0.02 0.02) = 0.000% HA SER 113 - HB2 GLN 56 64.93 +/-10.61 0.000% * 0.1916% (0.56 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 6.75, residual support = 232.5: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 100.000% * 99.3956% (0.92 6.75 232.49) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 20.63 +/- 1.52 0.000% * 0.2966% (0.92 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 24.78 +/- 1.24 0.000% * 0.1447% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 23.08 +/- 1.03 0.000% * 0.0827% (0.26 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 20.71 +/- 1.05 0.000% * 0.0402% (0.13 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 22.28 +/- 0.96 0.000% * 0.0402% (0.13 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.92, 2.31, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.76, residual support = 232.5: O T HB3 GLN 56 - HG2 GLN 56 2.81 +/- 0.32 99.995% * 98.9354% (0.92 6.76 232.49) = 100.000% kept HB2 LEU 71 - HG2 GLN 56 18.12 +/- 1.33 0.002% * 0.1315% (0.41 0.02 0.02) = 0.000% HB3 GLU- 19 - HG2 GLN 56 20.67 +/- 1.26 0.001% * 0.2241% (0.71 0.02 0.02) = 0.000% QB GLU- 94 - HG2 GLN 56 21.37 +/- 1.47 0.001% * 0.2630% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG2 GLN 56 23.79 +/- 1.37 0.000% * 0.2348% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 26.07 +/- 1.02 0.000% * 0.1660% (0.52 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLN 56 23.21 +/- 1.39 0.000% * 0.0452% (0.14 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.06 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.87, residual support = 232.5: O T HB3 GLN 56 - HG3 GLN 56 2.50 +/- 0.08 99.998% * 98.9511% (0.92 6.87 232.49) = 100.000% kept HB2 LEU 71 - HG3 GLN 56 17.47 +/- 1.20 0.001% * 0.1295% (0.41 0.02 0.02) = 0.000% HB3 GLU- 19 - HG3 GLN 56 19.79 +/- 1.27 0.000% * 0.2208% (0.71 0.02 0.02) = 0.000% QB GLU- 94 - HG3 GLN 56 21.47 +/- 1.33 0.000% * 0.2591% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 GLN 56 23.32 +/- 1.20 0.000% * 0.2313% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 25.66 +/- 0.85 0.000% * 0.1636% (0.52 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLN 56 22.11 +/- 1.36 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 6.75, residual support = 232.5: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 6.75 232.49) = 100.000% kept Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 697 (4.40, 2.09, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 7.35, residual support = 232.5: O T HA GLN 56 - HG3 GLN 56 3.24 +/- 0.27 96.565% * 98.5707% (0.92 7.35 232.49) = 99.997% kept HA LYS+ 58 - HG3 GLN 56 7.23 +/- 0.92 3.341% * 0.0675% (0.23 0.02 0.02) = 0.002% HA1 GLY 59 - HG3 GLN 56 11.32 +/- 0.84 0.090% * 0.2652% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG3 GLN 56 20.24 +/- 1.40 0.003% * 0.1964% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HG3 GLN 56 25.60 +/- 0.90 0.000% * 0.1750% (0.60 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 27.91 +/- 0.62 0.000% * 0.2067% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG3 GLN 56 42.73 +/- 4.05 0.000% * 0.1317% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG3 GLN 56 51.96 +/- 6.90 0.000% * 0.1213% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 GLN 56 58.19 +/- 9.58 0.000% * 0.1015% (0.35 0.02 0.02) = 0.000% HA SER 113 - HG3 GLN 56 65.32 +/-11.11 0.000% * 0.1641% (0.56 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 698 (4.40, 2.31, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 7.63, residual support = 232.5: O T HA GLN 56 - HG2 GLN 56 3.09 +/- 0.60 95.509% * 98.6217% (0.92 7.63 232.49) = 99.997% kept HA LYS+ 58 - HG2 GLN 56 7.39 +/- 1.28 4.384% * 0.0650% (0.23 0.02 0.02) = 0.003% HA1 GLY 59 - HG2 GLN 56 11.22 +/- 1.21 0.104% * 0.2557% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG2 GLN 56 20.93 +/- 1.53 0.002% * 0.1894% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HG2 GLN 56 26.09 +/- 1.04 0.000% * 0.1687% (0.60 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 27.91 +/- 0.97 0.000% * 0.1993% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG2 GLN 56 43.07 +/- 3.98 0.000% * 0.1270% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 52.38 +/- 6.79 0.000% * 0.1169% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 GLN 56 58.61 +/- 9.41 0.000% * 0.0979% (0.35 0.02 0.02) = 0.000% HA SER 113 - HG2 GLN 56 65.74 +/-10.95 0.000% * 0.1582% (0.56 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) kept Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 4.53, residual support = 159.9: O T HB3 ASN 12 - HA ASN 12 2.90 +/- 0.24 99.979% * 99.9126% (0.99 4.53 159.92) = 100.000% kept T HB3 ASN 12 - HA GLN 49 11.99 +/- 0.98 0.021% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.5, residual support = 159.9: O T HB2 ASN 12 - HA ASN 12 2.47 +/- 0.07 99.702% * 98.4149% (0.99 4.50 159.92) = 100.000% kept T HD2 ARG+ 47 - HA GLN 49 7.89 +/- 0.98 0.224% * 0.0800% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA ASN 12 10.14 +/- 1.06 0.025% * 0.4042% (0.91 0.02 0.02) = 0.000% HB2 PHE 91 - HA GLN 49 9.57 +/- 1.16 0.040% * 0.0820% (0.18 0.02 0.13) = 0.000% HB2 PHE 91 - HA ASN 12 13.97 +/- 0.99 0.004% * 0.4142% (0.93 0.02 0.02) = 0.000% T HB2 ASN 12 - HA GLN 49 12.90 +/- 0.56 0.005% * 0.0866% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASN 12 20.03 +/- 1.38 0.000% * 0.2832% (0.64 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 17.23 +/- 0.59 0.001% * 0.0560% (0.13 0.02 0.02) = 0.000% T HB2 TYR 107 - HA ASN 12 44.49 +/- 8.36 0.000% * 0.1493% (0.34 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 41.77 +/- 5.63 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) kept HA ASP- 55 - HA ASP- 55 (0.07) kept Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.697, support = 3.28, residual support = 77.4: O T QB ASN 29 - HA ASN 29 2.33 +/- 0.16 57.703% * 56.1259% (0.78 3.37 85.03) = 84.583% kept O T HB3 ASP- 75 - HA ASP- 75 2.51 +/- 0.12 37.210% * 14.7481% (0.24 2.94 38.28) = 14.332% kept HB3 ASP- 6 - HA ASP- 75 4.41 +/- 0.38 1.471% * 21.5035% (0.28 3.62 22.22) = 0.826% HB3 TYR 5 - HA ASP- 75 4.22 +/- 0.41 1.951% * 4.9847% (0.12 2.02 65.40) = 0.254% HE3 LYS+ 32 - HA ASN 29 4.28 +/- 0.20 1.585% * 0.0925% (0.22 0.02 9.25) = 0.004% HB3 ASP- 93 - HA ASN 29 8.09 +/- 1.06 0.041% * 0.1883% (0.44 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASN 29 13.82 +/- 2.39 0.003% * 0.3319% (0.78 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 55 8.62 +/- 0.40 0.023% * 0.0358% (0.08 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 12.71 +/- 0.62 0.002% * 0.1135% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 14.99 +/- 0.34 0.001% * 0.2152% (0.51 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 13.91 +/- 0.35 0.001% * 0.1367% (0.32 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 17.41 +/- 2.89 0.001% * 0.1027% (0.24 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 12.71 +/- 0.33 0.002% * 0.0549% (0.13 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 13.79 +/- 0.15 0.001% * 0.0776% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 19.08 +/- 0.36 0.000% * 0.3297% (0.78 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASN 29 18.86 +/- 0.59 0.000% * 0.2778% (0.65 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.48 +/- 0.54 0.000% * 0.1200% (0.28 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 13.77 +/- 0.53 0.001% * 0.0409% (0.10 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASP- 55 14.39 +/- 0.32 0.001% * 0.0462% (0.11 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 15.16 +/- 0.42 0.001% * 0.0228% (0.05 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 75 18.15 +/- 0.63 0.000% * 0.0334% (0.08 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 26.51 +/- 3.86 0.000% * 0.1197% (0.28 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 55 21.11 +/- 0.31 0.000% * 0.0554% (0.13 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 22.56 +/- 1.22 0.000% * 0.0679% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 55 19.99 +/- 0.48 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 20.83 +/- 0.36 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 23.08 +/- 1.37 0.000% * 0.0313% (0.07 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 29.52 +/- 4.64 0.000% * 0.0370% (0.09 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 31.32 +/- 3.09 0.000% * 0.0552% (0.13 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 34.87 +/- 3.27 0.000% * 0.0171% (0.04 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 3.37, residual support = 85.0: O T HA ASN 29 - QB ASN 29 2.33 +/- 0.16 98.130% * 97.2171% (0.94 3.37 85.03) = 99.992% kept HA ALA 65 - QB ASN 29 4.88 +/- 0.38 1.396% * 0.4221% (0.69 0.02 36.64) = 0.006% HA SER 95 - QB ASN 29 6.24 +/- 1.12 0.385% * 0.2829% (0.46 0.02 1.84) = 0.001% HA LYS+ 66 - QB ASN 29 8.13 +/- 0.41 0.066% * 0.5813% (0.95 0.02 0.02) = 0.000% HB2 SER 67 - QB ASN 29 10.05 +/- 0.51 0.019% * 0.2606% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - QB ASN 29 13.61 +/- 0.40 0.003% * 0.5761% (0.94 0.02 0.02) = 0.000% T HA ASP- 75 - QB ASN 29 16.48 +/- 0.54 0.001% * 0.3993% (0.65 0.02 0.02) = 0.000% T HA ASP- 55 - QB ASN 29 21.11 +/- 0.31 0.000% * 0.2606% (0.43 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) kept Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.0, residual support = 51.1: O HA ASN 88 - QB ASN 88 2.28 +/- 0.07 99.889% * 96.3058% (0.41 4.00 51.11) = 100.000% kept HA ARG+ 47 - QB ASN 88 8.15 +/- 1.21 0.108% * 0.2318% (0.20 0.02 0.02) = 0.000% HA MET 18 - QB ASN 88 16.19 +/- 0.79 0.001% * 1.1713% (0.99 0.02 0.02) = 0.000% HA LEU 61 - QB ASN 88 15.68 +/- 1.24 0.001% * 0.4396% (0.37 0.02 0.02) = 0.000% HA SER 27 - QB ASN 88 20.11 +/- 1.00 0.000% * 1.0504% (0.89 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 17.86 +/- 1.09 0.001% * 0.3615% (0.31 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 22.24 +/- 1.15 0.000% * 0.4396% (0.37 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.26, support = 5.4, residual support = 182.0: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 99.167% * 98.2968% (0.26 5.40 182.02) = 99.999% kept HB VAL 84 - HB2 ARG+ 47 4.67 +/- 0.96 0.584% * 0.1596% (0.11 0.02 47.39) = 0.001% HB2 GLN 49 - HB2 ARG+ 47 6.55 +/- 0.90 0.066% * 0.1606% (0.11 0.02 0.02) = 0.000% HG2 MET 46 - HB2 ARG+ 47 5.08 +/- 0.29 0.179% * 0.0401% (0.03 0.02 72.95) = 0.000% HB VAL 84 - HB3 GLN 49 11.93 +/- 0.94 0.001% * 0.3619% (0.26 0.02 0.02) = 0.000% HG2 MET 46 - HB3 GLN 49 10.40 +/- 0.85 0.003% * 0.0911% (0.06 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 GLN 49 13.93 +/- 0.24 0.000% * 0.3524% (0.25 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 16.53 +/- 0.70 0.000% * 0.2652% (0.19 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 16.58 +/- 0.72 0.000% * 0.1554% (0.11 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 19.02 +/- 0.89 0.000% * 0.1169% (0.08 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.261, support = 7.1, residual support = 182.0: O T HG3 GLN 49 - HB3 GLN 49 2.56 +/- 0.19 97.629% * 97.5442% (0.26 7.10 182.02) = 99.998% kept HG3 GLN 49 - HB2 ARG+ 47 6.72 +/- 0.95 0.580% * 0.1211% (0.11 0.02 0.02) = 0.001% HG3 GLU- 60 - HB3 GLN 49 6.40 +/- 0.51 0.580% * 0.0764% (0.07 0.02 7.91) = 0.000% HB ILE 79 - HB3 GLN 49 8.17 +/- 0.21 0.105% * 0.1666% (0.16 0.02 4.13) = 0.000% HG3 GLU- 60 - HB2 ARG+ 47 6.40 +/- 0.60 0.517% * 0.0337% (0.03 0.02 0.25) = 0.000% HG3 MET 46 - HB2 ARG+ 47 6.39 +/- 0.32 0.442% * 0.0187% (0.02 0.02 72.95) = 0.000% HB2 GLN 56 - HB3 GLN 49 9.20 +/- 0.76 0.048% * 0.0937% (0.09 0.02 0.02) = 0.000% QB MET 18 - HB3 GLN 49 12.13 +/- 0.36 0.010% * 0.2100% (0.20 0.02 0.02) = 0.000% HB ILE 79 - HB2 ARG+ 47 11.49 +/- 0.72 0.015% * 0.0735% (0.07 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 49 11.90 +/- 0.50 0.012% * 0.0848% (0.08 0.02 0.02) = 0.000% QG MET 96 - HB2 ARG+ 47 14.58 +/- 2.23 0.007% * 0.1146% (0.11 0.02 0.02) = 0.000% QB MET 18 - HB2 ARG+ 47 12.81 +/- 0.66 0.007% * 0.0926% (0.09 0.02 0.02) = 0.000% HG3 MET 46 - HB3 GLN 49 12.01 +/- 0.87 0.015% * 0.0424% (0.04 0.02 0.02) = 0.000% QG MET 96 - HB3 GLN 49 17.49 +/- 1.87 0.002% * 0.2599% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 12.00 +/- 0.79 0.011% * 0.0374% (0.04 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 49 13.94 +/- 0.59 0.005% * 0.0848% (0.08 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 12.31 +/- 0.82 0.010% * 0.0374% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 17.96 +/- 2.32 0.002% * 0.1086% (0.10 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 21.11 +/- 2.05 0.000% * 0.2464% (0.23 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 ARG+ 47 19.29 +/- 2.84 0.002% * 0.0735% (0.07 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 16.03 +/- 1.16 0.002% * 0.0413% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 22.65 +/- 2.58 0.000% * 0.1666% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 60.81 +/-10.30 0.000% * 0.1887% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 57.71 +/-10.09 0.000% * 0.0832% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.429, support = 5.44, residual support = 182.0: O HG3 GLN 49 - HB2 GLN 49 2.94 +/- 0.22 98.301% * 97.9293% (0.43 5.44 182.02) = 99.998% kept HG3 GLU- 60 - HB2 GLN 49 6.42 +/- 0.51 1.141% * 0.0900% (0.11 0.02 7.91) = 0.001% HB ILE 79 - HB2 GLN 49 7.58 +/- 0.15 0.355% * 0.2043% (0.24 0.02 4.13) = 0.001% QB MET 18 - HB2 GLN 49 11.16 +/- 0.40 0.037% * 0.2620% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 GLN 49 10.31 +/- 0.73 0.058% * 0.1354% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 GLN 49 11.36 +/- 0.45 0.033% * 0.1231% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HB2 GLN 49 10.70 +/- 0.60 0.051% * 0.0488% (0.06 0.02 0.02) = 0.000% HB VAL 38 - HB2 GLN 49 12.63 +/- 0.64 0.018% * 0.1231% (0.15 0.02 0.02) = 0.000% QG MET 96 - HB2 GLN 49 17.21 +/- 1.73 0.003% * 0.3331% (0.40 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 20.79 +/- 1.98 0.001% * 0.3130% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 22.21 +/- 2.44 0.001% * 0.2043% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 60.13 +/-10.23 0.000% * 0.2334% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.415, support = 5.4, residual support = 182.0: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 99.916% * 98.0374% (0.41 5.40 182.02) = 100.000% kept HG2 ARG+ 47 - HB2 GLN 49 7.07 +/- 0.83 0.031% * 0.1688% (0.19 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 GLN 49 7.33 +/- 0.56 0.021% * 0.2284% (0.26 0.02 55.42) = 0.000% HB3 LYS+ 58 - HB2 GLN 49 7.17 +/- 0.33 0.023% * 0.1294% (0.15 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 GLN 49 8.93 +/- 0.75 0.008% * 0.1548% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 13.38 +/- 0.51 0.001% * 0.3691% (0.42 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 11.80 +/- 0.30 0.001% * 0.1047% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 14.36 +/- 0.86 0.000% * 0.0939% (0.11 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 GLN 49 18.14 +/- 0.58 0.000% * 0.3634% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 15.89 +/- 0.35 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 GLN 49 17.78 +/- 0.61 0.000% * 0.0939% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 56.20 +/-10.29 0.000% * 0.1981% (0.23 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) kept HA MET 18 - HA MET 18 (0.03) kept Peak 725 (1.35, 4.65, 54.81 ppm): 36 chemical-shift based assignments, quality = 0.74, support = 6.93, residual support = 202.9: O HG3 ARG+ 47 - HA ARG+ 47 3.03 +/- 0.27 90.780% * 96.9599% (0.74 6.93 202.95) = 99.996% kept QG2 THR 10 - HA ASP- 15 5.53 +/- 0.94 5.717% * 0.0298% (0.08 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA MET 18 6.48 +/- 0.31 1.098% * 0.0501% (0.13 0.02 7.70) = 0.001% HB3 LEU 28 - HA ARG+ 47 8.91 +/- 1.08 0.198% * 0.2533% (0.67 0.02 0.02) = 0.001% HB3 LEU 35 - HA ARG+ 47 7.95 +/- 0.37 0.307% * 0.1486% (0.39 0.02 0.02) = 0.001% HG LEU 28 - HA ARG+ 47 8.82 +/- 1.06 0.202% * 0.1161% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 18 7.42 +/- 0.66 0.548% * 0.0154% (0.04 0.02 7.47) = 0.000% QG2 THR 10 - HA ARG+ 47 9.65 +/- 0.38 0.107% * 0.0781% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA MET 18 6.82 +/- 0.42 0.839% * 0.0098% (0.03 0.02 7.70) = 0.000% HB3 LEU 7 - HA ARG+ 47 13.53 +/- 0.25 0.013% * 0.2450% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.93 +/- 0.30 0.017% * 0.1861% (0.49 0.02 0.02) = 0.000% HB3 LEU 7 - HA MET 18 10.43 +/- 0.20 0.060% * 0.0485% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ARG+ 47 14.54 +/- 0.34 0.008% * 0.2533% (0.67 0.02 0.02) = 0.000% HB3 LEU 35 - HA MET 18 11.37 +/- 0.56 0.038% * 0.0294% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 15 14.47 +/- 0.51 0.009% * 0.0968% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 15 15.75 +/- 1.03 0.006% * 0.1070% (0.28 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 15 14.28 +/- 1.08 0.011% * 0.0568% (0.15 0.02 0.02) = 0.000% HB3 LEU 7 - HA ASP- 15 15.97 +/- 0.74 0.005% * 0.0936% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ARG+ 47 15.24 +/- 0.33 0.006% * 0.0629% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ARG+ 47 14.65 +/- 0.39 0.008% * 0.0495% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 14.69 +/- 0.64 0.008% * 0.0189% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 17.81 +/- 0.78 0.003% * 0.0554% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.63 +/- 1.02 0.002% * 0.0711% (0.19 0.02 0.02) = 0.000% HB3 LEU 28 - HA MET 18 18.79 +/- 1.08 0.002% * 0.0501% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.67 +/- 0.37 0.003% * 0.0368% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 21.96 +/- 1.43 0.001% * 0.0968% (0.26 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 19.03 +/- 0.57 0.002% * 0.0230% (0.06 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 22.04 +/- 1.23 0.001% * 0.0444% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 19.96 +/- 1.07 0.001% * 0.0240% (0.06 0.02 0.02) = 0.000% QG LYS+ 109 - HA ARG+ 47 38.66 +/- 6.57 0.000% * 0.2800% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 18.69 +/- 0.54 0.002% * 0.0124% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 45.52 +/- 9.70 0.000% * 0.1070% (0.28 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 41.82 +/- 9.12 0.000% * 0.0554% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 71.19 +/-15.40 0.000% * 0.0568% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 67.10 +/-10.57 0.000% * 0.1486% (0.39 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 68.10 +/-13.76 0.000% * 0.0294% (0.08 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 21 chemical-shift based assignments, quality = 0.745, support = 6.93, residual support = 202.9: O T HB3 ARG+ 47 - HA ARG+ 47 2.98 +/- 0.05 96.902% * 97.9813% (0.74 6.93 202.95) = 99.997% kept QD LYS+ 32 - HA ARG+ 47 6.67 +/- 0.52 0.887% * 0.1380% (0.36 0.02 0.02) = 0.001% HG12 ILE 9 - HA MET 18 5.86 +/- 0.60 2.038% * 0.0518% (0.14 0.02 34.16) = 0.001% QG LYS+ 33 - HA ARG+ 47 11.44 +/- 0.43 0.031% * 0.2810% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.93 +/- 0.30 0.015% * 0.2537% (0.67 0.02 0.02) = 0.000% HG12 ILE 9 - HA ARG+ 47 13.51 +/- 0.52 0.012% * 0.2617% (0.69 0.02 0.02) = 0.000% HG12 ILE 9 - HA ASP- 15 13.06 +/- 0.51 0.014% * 0.1000% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 10.79 +/- 0.15 0.043% * 0.0318% (0.08 0.02 0.02) = 0.000% T HB3 ARG+ 47 - HA ASP- 15 13.86 +/- 0.75 0.010% * 0.1081% (0.28 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 11.93 +/- 0.27 0.024% * 0.0156% (0.04 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 15.75 +/- 0.31 0.004% * 0.0556% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 16.04 +/- 0.70 0.004% * 0.0560% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ARG+ 47 19.88 +/- 0.26 0.001% * 0.1605% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.63 +/- 1.02 0.002% * 0.0969% (0.26 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 19.50 +/- 0.54 0.001% * 0.1074% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.67 +/- 0.37 0.002% * 0.0502% (0.13 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 19.34 +/- 0.61 0.001% * 0.0788% (0.21 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 16.34 +/- 0.39 0.004% * 0.0273% (0.07 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 18.61 +/- 0.66 0.002% * 0.0527% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 20.04 +/- 0.57 0.001% * 0.0613% (0.16 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 20.26 +/- 0.50 0.001% * 0.0301% (0.08 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.28, support = 6.93, residual support = 202.9: O T HG2 ARG+ 47 - HA ARG+ 47 2.26 +/- 0.26 99.818% * 93.3642% (0.28 6.93 202.95) = 99.999% kept HB3 GLN 49 - HA ARG+ 47 7.93 +/- 0.52 0.129% * 0.6630% (0.69 0.02 0.02) = 0.001% QD LYS+ 66 - HA ARG+ 47 13.12 +/- 0.56 0.003% * 0.6794% (0.71 0.02 0.02) = 0.000% HB2 LEU 57 - HA ARG+ 47 13.08 +/- 0.59 0.003% * 0.3779% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.93 +/- 0.30 0.004% * 0.2400% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ARG+ 47 12.96 +/- 0.63 0.004% * 0.2217% (0.23 0.02 0.02) = 0.000% HB3 LEU 37 - HA ARG+ 47 15.67 +/- 0.43 0.001% * 0.7119% (0.74 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ARG+ 47 13.55 +/- 0.62 0.003% * 0.2450% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ARG+ 47 12.76 +/- 0.86 0.005% * 0.1421% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HA MET 18 12.75 +/- 0.69 0.004% * 0.1409% (0.15 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 47 14.21 +/- 0.33 0.002% * 0.2450% (0.25 0.02 0.02) = 0.000% HB3 GLN 49 - HA ASP- 15 14.45 +/- 0.98 0.002% * 0.2533% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ARG+ 47 13.48 +/- 0.56 0.003% * 0.1421% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ARG+ 47 14.23 +/- 0.52 0.002% * 0.1108% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASP- 15 17.15 +/- 0.68 0.001% * 0.2720% (0.28 0.02 0.02) = 0.000% HB3 GLN 49 - HA MET 18 15.35 +/- 0.35 0.001% * 0.1312% (0.14 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASP- 15 16.98 +/- 1.25 0.001% * 0.1444% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 13.50 +/- 0.87 0.003% * 0.0281% (0.03 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA ASP- 15 16.60 +/- 0.70 0.001% * 0.1030% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 13.32 +/- 0.67 0.003% * 0.0219% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 14.97 +/- 0.91 0.002% * 0.0281% (0.03 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ASP- 15 19.02 +/- 1.33 0.000% * 0.0936% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.63 +/- 1.02 0.000% * 0.0917% (0.10 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 17.55 +/- 0.61 0.001% * 0.0485% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 17.05 +/- 0.22 0.001% * 0.0485% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.67 +/- 0.37 0.001% * 0.0475% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 21.49 +/- 0.51 0.000% * 0.1345% (0.14 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 19.48 +/- 0.53 0.000% * 0.0748% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 18.59 +/- 0.60 0.000% * 0.0533% (0.06 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASP- 15 24.55 +/- 0.99 0.000% * 0.2596% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 19.52 +/- 0.97 0.000% * 0.0543% (0.06 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 22.12 +/- 0.75 0.000% * 0.0936% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA MET 18 19.64 +/- 0.40 0.000% * 0.0439% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 20.78 +/- 0.97 0.000% * 0.0543% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 20.10 +/- 0.84 0.000% * 0.0423% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 15 23.38 +/- 0.72 0.000% * 0.0847% (0.09 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 57.94 +/-13.80 0.000% * 0.1230% (0.13 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 52.86 +/- 9.32 0.000% * 0.3220% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 54.55 +/-12.58 0.000% * 0.0637% (0.07 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 6.62, residual support = 202.7: T HD3 ARG+ 47 - HA ARG+ 47 3.95 +/- 0.78 67.902% * 98.2165% (0.67 6.63 202.95) = 99.896% kept HB3 PHE 91 - HA ARG+ 47 4.96 +/- 0.77 26.971% * 0.2004% (0.45 0.02 3.79) = 0.081% HE2 LYS+ 32 - HA ARG+ 47 6.54 +/- 0.51 5.017% * 0.3050% (0.69 0.02 0.02) = 0.023% HB2 ASP- 52 - HA ARG+ 47 16.40 +/- 0.17 0.017% * 0.3275% (0.74 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HA ASP- 15 16.04 +/- 1.03 0.022% * 0.1132% (0.26 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 16.20 +/- 0.51 0.019% * 0.0648% (0.15 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ASP- 15 18.92 +/- 1.12 0.008% * 0.1251% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 15 19.11 +/- 0.65 0.007% * 0.1165% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA MET 18 17.20 +/- 0.45 0.013% * 0.0604% (0.14 0.02 0.02) = 0.000% HB3 PHE 91 - HA ASP- 15 18.31 +/- 0.86 0.009% * 0.0766% (0.17 0.02 0.02) = 0.000% HB2 TYR 100 - HA ARG+ 47 22.64 +/- 2.93 0.003% * 0.1871% (0.42 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 18.97 +/- 0.77 0.007% * 0.0586% (0.13 0.02 0.02) = 0.000% HB3 PHE 91 - HA MET 18 21.16 +/- 1.05 0.004% * 0.0397% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HA ASP- 15 35.17 +/- 3.48 0.000% * 0.0715% (0.16 0.02 0.02) = 0.000% HB2 TYR 100 - HA MET 18 32.12 +/- 3.32 0.000% * 0.0370% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 5.58, residual support = 202.8: T HD2 ARG+ 47 - HA ARG+ 47 4.00 +/- 0.66 80.311% * 97.8574% (0.73 5.58 202.95) = 99.921% kept HB2 PHE 91 - HA ARG+ 47 5.45 +/- 0.58 16.850% * 0.3450% (0.72 0.02 3.79) = 0.074% HB2 ASN 12 - HA ASP- 15 7.45 +/- 0.24 2.381% * 0.1141% (0.24 0.02 0.02) = 0.003% HB2 ASN 12 - HA ARG+ 47 11.04 +/- 0.44 0.234% * 0.2986% (0.62 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA ARG+ 47 15.82 +/- 0.75 0.029% * 0.3382% (0.71 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA MET 18 14.68 +/- 1.45 0.089% * 0.0669% (0.14 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HA ASP- 15 15.41 +/- 1.15 0.034% * 0.1339% (0.28 0.02 0.02) = 0.000% HB2 ASN 12 - HA MET 18 14.52 +/- 0.22 0.043% * 0.0591% (0.12 0.02 0.02) = 0.000% HB2 PHE 91 - HA ASP- 15 19.22 +/- 0.97 0.008% * 0.1318% (0.28 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA MET 18 18.48 +/- 1.08 0.010% * 0.0694% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 21.51 +/- 1.56 0.005% * 0.1292% (0.27 0.02 0.02) = 0.000% HB2 PHE 91 - HA MET 18 21.85 +/- 0.86 0.004% * 0.0683% (0.14 0.02 0.02) = 0.000% HB2 TYR 107 - HA ARG+ 47 38.17 +/- 6.09 0.000% * 0.2456% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 42.80 +/- 8.45 0.000% * 0.0486% (0.10 0.02 0.02) = 0.000% HB2 TYR 107 - HA ASP- 15 46.95 +/- 8.92 0.000% * 0.0938% (0.20 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 2 diagonal assignments: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept HG LEU 28 - HG LEU 28 (0.24) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.07, residual support = 203.7: T HD3 ARG+ 74 - HA ARG+ 74 3.13 +/- 0.70 99.691% * 98.2963% (0.73 6.07 203.66) = 99.999% kept HB2 ASP- 70 - HA ARG+ 74 9.51 +/- 0.33 0.241% * 0.2566% (0.58 0.02 0.02) = 0.001% HB2 ASP- 63 - HA ARG+ 74 13.04 +/- 0.27 0.034% * 0.2566% (0.58 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ARG+ 74 13.88 +/- 0.42 0.023% * 0.2566% (0.58 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ARG+ 74 16.74 +/- 0.50 0.007% * 0.3241% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ARG+ 74 19.12 +/- 0.53 0.003% * 0.3177% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HA ARG+ 74 24.46 +/- 0.70 0.001% * 0.2172% (0.49 0.02 0.02) = 0.000% HB3 TYR 100 - HA ARG+ 74 29.12 +/- 3.88 0.000% * 0.0748% (0.17 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.0, residual support = 203.7: O T HB2 ARG+ 74 - HA ARG+ 74 2.97 +/- 0.09 99.852% * 98.9555% (0.74 6.00 203.66) = 100.000% kept HB3 LYS+ 58 - HA ARG+ 74 10.64 +/- 0.29 0.049% * 0.2941% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 74 10.13 +/- 0.29 0.066% * 0.0749% (0.17 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 74 12.88 +/- 1.29 0.018% * 0.1263% (0.28 0.02 0.02) = 0.000% QB ALA 65 - HA ARG+ 74 14.06 +/- 0.21 0.009% * 0.1905% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.09 +/- 0.46 0.006% * 0.0667% (0.15 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 65.61 +/-12.19 0.000% * 0.2919% (0.65 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.655, support = 6.04, residual support = 203.6: O T HG2 ARG+ 74 - HA ARG+ 74 3.28 +/- 0.57 91.206% * 98.6231% (0.65 6.04 203.66) = 99.989% kept HB3 LEU 68 - HA ARG+ 74 5.16 +/- 0.23 8.599% * 0.1162% (0.23 0.02 0.02) = 0.011% QG2 THR 2 - HA ARG+ 74 10.26 +/- 0.55 0.135% * 0.0745% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ARG+ 74 13.10 +/- 0.69 0.036% * 0.1162% (0.23 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.09 +/- 0.46 0.013% * 0.3040% (0.61 0.02 0.02) = 0.000% HB3 LEU 57 - HA ARG+ 74 16.73 +/- 0.28 0.007% * 0.2436% (0.49 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 18.85 +/- 1.22 0.004% * 0.0838% (0.17 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 22.23 +/- 0.57 0.001% * 0.0581% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HA ARG+ 74 42.93 +/- 9.02 0.000% * 0.3145% (0.63 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 63.65 +/-11.97 0.000% * 0.0659% (0.13 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 741 (0.94, 3.34, 51.57 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 6.07, residual support = 203.7: O T HG3 ARG+ 74 - HA ARG+ 74 2.65 +/- 0.52 99.986% * 99.1506% (0.74 6.07 203.66) = 100.000% kept QG2 THR 10 - HA ARG+ 74 15.09 +/- 0.46 0.005% * 0.3138% (0.71 0.02 0.02) = 0.000% T HG LEU 57 - HA ARG+ 74 15.95 +/- 0.39 0.004% * 0.3218% (0.73 0.02 0.02) = 0.000% QD1 LEU 37 - HA ARG+ 74 17.95 +/- 0.75 0.002% * 0.1623% (0.37 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 16.28 +/- 0.69 0.003% * 0.0515% (0.12 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 6.01, residual support = 203.7: O T HB3 ARG+ 74 - HA ARG+ 74 2.73 +/- 0.15 100.000% *100.0000% (0.74 6.01 203.66) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 5.32, residual support = 203.7: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 99.994% * 97.9872% (0.43 5.32 203.66) = 100.000% kept HB2 ASP- 70 - HD2 ARG+ 74 10.52 +/- 1.53 0.003% * 0.3303% (0.39 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 14.66 +/- 1.58 0.000% * 0.3303% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 11.16 +/- 1.34 0.002% * 0.0498% (0.06 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 16.38 +/- 0.93 0.000% * 0.3303% (0.39 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 ARG+ 74 16.45 +/- 0.67 0.000% * 0.3195% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 21.64 +/- 1.25 0.000% * 0.3077% (0.36 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 26.26 +/- 0.76 0.000% * 0.2949% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 21.80 +/- 1.07 0.000% * 0.0498% (0.06 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 5.35, residual support = 203.7: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 92.835% * 62.2143% (0.43 5.32 203.66) = 95.597% kept T HA ARG+ 74 - HD3 ARG+ 74 3.13 +/- 0.70 7.112% * 37.4002% (0.23 6.07 203.66) = 4.402% kept QB TYR 77 - HD3 ARG+ 74 6.35 +/- 0.67 0.053% * 0.2339% (0.43 0.02 41.00) = 0.000% HB2 HIS 80 - HD3 ARG+ 74 16.66 +/- 0.65 0.000% * 0.1516% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.38, residual support = 203.7: O T HB3 ARG+ 74 - HD2 ARG+ 74 3.32 +/- 0.83 100.000% *100.0000% (0.42 5.38 203.66) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 3.32, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 5.45, residual support = 203.7: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.66 +/- 0.29 99.994% * 99.0547% (0.42 5.45 203.66) = 100.000% kept T HG LEU 57 - HD2 ARG+ 74 16.84 +/- 0.98 0.002% * 0.3581% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 16.59 +/- 0.56 0.002% * 0.3492% (0.40 0.02 0.02) = 0.000% QD1 LEU 37 - HD2 ARG+ 74 20.14 +/- 0.93 0.001% * 0.1806% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 18.42 +/- 0.91 0.001% * 0.0573% (0.07 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 5.35, residual support = 203.7: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.74 +/- 0.27 99.994% * 98.6302% (0.43 5.35 203.66) = 100.000% kept QG2 THR 10 - HD2 ARG+ 74 16.59 +/- 0.56 0.002% * 0.2900% (0.34 0.02 0.02) = 0.000% HB3 LEU 57 - HD2 ARG+ 74 17.68 +/- 0.77 0.002% * 0.3402% (0.40 0.02 0.02) = 0.000% T HG13 ILE 48 - HD2 ARG+ 74 17.67 +/- 1.25 0.002% * 0.0820% (0.10 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 24.35 +/- 0.77 0.000% * 0.1383% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 44.35 +/- 9.56 0.000% * 0.3677% (0.43 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 64.88 +/-12.90 0.000% * 0.1515% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 203.7: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.19 +/- 0.46 100.000% *100.0000% (0.42 6.00 203.66) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 753 (0.94, 2.91, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 6.0, residual support = 203.7: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.76 +/- 0.30 99.992% * 99.1412% (0.42 6.00 203.66) = 100.000% kept QG2 THR 10 - HD3 ARG+ 74 16.21 +/- 0.83 0.003% * 0.3173% (0.40 0.02 0.02) = 0.000% T HG LEU 57 - HD3 ARG+ 74 16.74 +/- 0.62 0.002% * 0.3254% (0.41 0.02 0.02) = 0.000% QD1 LEU 37 - HD3 ARG+ 74 19.90 +/- 0.85 0.001% * 0.1641% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 18.37 +/- 0.90 0.001% * 0.0520% (0.07 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 5.62, residual support = 199.0: O T HD2 ARG+ 74 - HB3 ARG+ 74 3.32 +/- 0.83 32.396% * 48.3921% (0.99 5.38 203.66) = 48.703% kept O T HA ARG+ 74 - HB3 ARG+ 74 2.73 +/- 0.15 64.175% * 24.2786% (0.44 6.01 203.66) = 48.403% kept QB TYR 77 - HB3 ARG+ 74 4.69 +/- 0.36 3.425% * 27.1984% (0.97 3.08 41.00) = 2.894% kept HB2 HIS 80 - HB3 ARG+ 74 14.54 +/- 0.70 0.003% * 0.1309% (0.72 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 203.7: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.19 +/- 0.46 99.849% * 98.2779% (0.96 6.00 203.66) = 100.000% kept HB2 ASP- 70 - HB3 ARG+ 74 10.72 +/- 0.53 0.099% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 63 - HB3 ARG+ 74 13.64 +/- 0.71 0.024% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ARG+ 74 14.50 +/- 0.61 0.016% * 0.3276% (0.96 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 ARG+ 74 15.76 +/- 0.52 0.009% * 0.2594% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ARG+ 74 20.52 +/- 0.60 0.002% * 0.3211% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 ARG+ 74 24.42 +/- 0.84 0.001% * 0.2196% (0.64 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ARG+ 74 30.69 +/- 3.70 0.000% * 0.0756% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.717, support = 5.47, residual support = 188.8: O T HA ARG+ 74 - HB2 ARG+ 74 2.97 +/- 0.09 63.123% * 24.3921% (0.44 6.00 203.66) = 49.621% kept O T HD2 ARG+ 74 - HB2 ARG+ 74 3.48 +/- 0.27 26.261% * 48.7123% (0.99 5.38 203.66) = 41.227% kept QB TYR 77 - HB2 ARG+ 74 4.08 +/- 0.28 10.611% * 26.7638% (0.97 3.01 41.00) = 9.152% kept HB2 HIS 80 - HB2 ARG+ 74 14.32 +/- 0.47 0.005% * 0.1317% (0.72 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) kept Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) kept Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 203.7: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.76 +/- 0.30 99.899% * 96.2978% (0.96 6.00 203.66) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 10.51 +/- 0.81 0.051% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 11.55 +/- 0.66 0.024% * 0.2983% (0.89 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 14.26 +/- 1.10 0.008% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 14.70 +/- 0.61 0.005% * 0.2699% (0.81 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 15.86 +/- 0.94 0.004% * 0.2990% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.04 +/- 0.73 0.003% * 0.2705% (0.81 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 16.74 +/- 0.62 0.002% * 0.3203% (0.96 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 18.33 +/- 0.54 0.001% * 0.2699% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 20.42 +/- 0.59 0.001% * 0.2898% (0.87 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 20.10 +/- 0.46 0.001% * 0.2699% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 21.15 +/- 1.09 0.001% * 0.2904% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 21.32 +/- 0.99 0.001% * 0.2346% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 25.59 +/- 0.80 0.000% * 0.2352% (0.70 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 30.85 +/- 4.00 0.000% * 0.0567% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 31.15 +/- 2.34 0.000% * 0.0566% (0.17 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 5.69, residual support = 203.7: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.66 +/- 0.29 46.482% * 62.3026% (0.97 5.45 203.66) = 59.938% kept O T HA ARG+ 74 - HG3 ARG+ 74 2.65 +/- 0.52 52.889% * 36.5953% (0.51 6.07 203.66) = 40.059% kept QB TYR 77 - HG3 ARG+ 74 6.03 +/- 0.55 0.521% * 0.2288% (0.97 0.02 41.00) = 0.002% HB2 HIS 80 - HG LEU 57 7.66 +/- 0.40 0.089% * 0.1480% (0.63 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.14 +/- 0.26 0.016% * 0.2283% (0.97 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 16.84 +/- 0.98 0.001% * 0.2283% (0.97 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.13 +/- 0.86 0.001% * 0.1483% (0.63 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.95 +/- 0.39 0.001% * 0.1204% (0.51 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 203.7: O HD3 ARG+ 74 - HG2 ARG+ 74 2.82 +/- 0.18 99.593% * 97.9253% (0.96 6.00 203.66) = 100.000% kept HE3 LYS+ 33 - HG13 ILE 48 8.18 +/- 0.61 0.197% * 0.0510% (0.15 0.02 0.89) = 0.000% HB2 ASP- 70 - HG2 ARG+ 74 10.91 +/- 0.89 0.034% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HG13 ILE 48 9.70 +/- 0.90 0.079% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG13 ILE 48 9.49 +/- 0.47 0.074% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG2 ARG+ 74 14.56 +/- 0.94 0.006% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 54 - HG2 ARG+ 74 15.20 +/- 0.88 0.005% * 0.3040% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HG2 ARG+ 74 16.75 +/- 0.73 0.002% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 14.75 +/- 0.67 0.005% * 0.0475% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 21.77 +/- 0.74 0.000% * 0.2954% (0.87 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 17.62 +/- 1.05 0.002% * 0.0563% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 25.82 +/- 0.79 0.000% * 0.2391% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 19.48 +/- 0.66 0.001% * 0.0413% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 21.20 +/- 0.58 0.001% * 0.0524% (0.15 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 20.42 +/- 2.60 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 31.58 +/- 3.70 0.000% * 0.0577% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.844, support = 5.54, residual support = 203.7: O T HD2 ARG+ 74 - HG2 ARG+ 74 2.74 +/- 0.27 69.933% * 52.7606% (0.90 5.35 203.66) = 72.956% kept O T HA ARG+ 74 - HG2 ARG+ 74 3.28 +/- 0.57 29.206% * 46.8248% (0.70 6.04 203.66) = 27.041% kept QB TYR 77 - HG2 ARG+ 74 6.13 +/- 0.36 0.717% * 0.2061% (0.94 0.02 41.00) = 0.003% HB2 HIS 80 - HG13 ILE 48 8.20 +/- 0.33 0.114% * 0.0165% (0.08 0.02 1.92) = 0.000% QB TYR 77 - HG13 ILE 48 10.81 +/- 0.65 0.024% * 0.0356% (0.16 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 16.17 +/- 0.54 0.002% * 0.0957% (0.44 0.02 0.02) = 0.000% HA ARG+ 74 - HG13 ILE 48 15.34 +/- 0.95 0.003% * 0.0268% (0.12 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG13 ILE 48 17.67 +/- 1.25 0.001% * 0.0340% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 0.0198, residual support = 0.0198: HA VAL 73 - HA ARG+ 78 7.72 +/- 0.18 96.056% * 81.6578% (0.96 0.02 0.02) = 99.086% kept HB2 PHE 16 - HA ARG+ 78 13.31 +/- 0.71 3.944% * 18.3422% (0.22 0.02 0.02) = 0.914% Distance limit 5.50 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 0.0198, residual support = 0.0198: HB2 TYR 5 - HA ARG+ 78 8.00 +/- 0.22 51.447% * 42.4961% (0.84 0.02 0.02) = 83.522% kept HB2 ASP- 6 - HA ARG+ 78 8.13 +/- 0.40 47.187% * 8.5798% (0.17 0.02 0.02) = 15.466% kept HG2 GLU- 36 - HA ARG+ 78 17.73 +/- 0.33 0.448% * 39.2288% (0.78 0.02 0.02) = 0.671% QB ASN 88 - HA ARG+ 78 16.11 +/- 1.31 0.918% * 9.6952% (0.19 0.02 0.02) = 0.340% Distance limit 4.66 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 4.03, residual support = 68.0: O T HG3 ARG+ 78 - HA ARG+ 78 3.30 +/- 0.39 97.370% * 97.3176% (0.95 4.03 67.97) = 99.989% kept QG2 THR 10 - HA ARG+ 78 6.78 +/- 0.25 1.628% * 0.4280% (0.84 0.02 0.42) = 0.007% HB3 LYS+ 20 - HA ARG+ 78 8.69 +/- 0.38 0.347% * 0.4659% (0.92 0.02 0.02) = 0.002% QG2 THR 14 - HA ARG+ 78 10.97 +/- 1.09 0.101% * 0.4925% (0.97 0.02 0.02) = 0.001% HB3 LEU 68 - HA ARG+ 78 10.81 +/- 0.61 0.101% * 0.4828% (0.95 0.02 0.02) = 0.001% QG2 THR 11 - HA ARG+ 78 8.98 +/- 0.21 0.298% * 0.1369% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ARG+ 78 10.02 +/- 0.33 0.147% * 0.1848% (0.36 0.02 0.02) = 0.000% QG2 THR 2 - HA ARG+ 78 16.29 +/- 1.04 0.008% * 0.4914% (0.97 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.44, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 4.61, residual support = 68.0: O T HG2 ARG+ 78 - HA ARG+ 78 2.75 +/- 0.52 97.884% * 98.2257% (0.87 4.61 67.97) = 99.996% kept T HG12 ILE 79 - HA ARG+ 78 5.98 +/- 0.17 1.578% * 0.1058% (0.22 0.02 73.82) = 0.002% T HG13 ILE 9 - HA ARG+ 78 7.92 +/- 0.56 0.268% * 0.4586% (0.94 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ARG+ 78 8.30 +/- 0.17 0.198% * 0.4741% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 58 - HA ARG+ 78 10.12 +/- 0.85 0.057% * 0.2500% (0.51 0.02 0.02) = 0.000% QB ALA 13 - HA ARG+ 78 13.37 +/- 0.17 0.011% * 0.3074% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 78 16.07 +/- 0.20 0.004% * 0.1783% (0.36 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 770 (1.72, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.573, support = 0.02, residual support = 0.02: HB VAL 4 - HA ARG+ 78 13.43 +/- 0.38 22.647% * 9.7774% (0.63 0.02 0.02) = 32.611% kept HB3 LEU 71 - HA ARG+ 78 11.85 +/- 0.24 47.335% * 3.7687% (0.24 0.02 0.02) = 26.274% kept HG LEU 37 - HA ARG+ 78 15.89 +/- 1.22 8.855% * 14.2974% (0.92 0.02 0.02) = 18.646% kept HD2 LYS+ 33 - HA ARG+ 78 18.78 +/- 0.71 3.063% * 14.8149% (0.95 0.02 0.02) = 6.683% kept HD2 LYS+ 34 - HA ARG+ 78 15.27 +/- 0.49 10.485% * 4.2023% (0.27 0.02 0.02) = 6.489% kept HB2 LEU 37 - HA ARG+ 78 17.41 +/- 0.62 4.851% * 6.7761% (0.44 0.02 0.02) = 4.842% kept QB LYS+ 92 - HA ARG+ 78 19.46 +/- 1.37 2.703% * 10.9751% (0.71 0.02 0.02) = 4.369% kept QD LYS+ 109 - HA ARG+ 78 42.98 +/- 7.72 0.054% * 9.1672% (0.59 0.02 0.02) = 0.073% QB LYS+ 119 - HA ARG+ 78 65.71 +/-11.75 0.004% * 13.1104% (0.84 0.02 0.02) = 0.008% QB LYS+ 120 - HA ARG+ 78 69.03 +/-12.33 0.003% * 13.1104% (0.84 0.02 0.02) = 0.006% Distance limit 3.75 A violated in 20 structures by 6.70 A, eliminated. Peak unassigned. Peak 771 (1.77, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 4.61, residual support = 68.0: O T QB ARG+ 78 - HA ARG+ 78 2.36 +/- 0.11 99.961% * 96.8343% (0.67 4.61 67.97) = 100.000% kept QD1 LEU 71 - HA ARG+ 78 10.64 +/- 0.23 0.012% * 0.4674% (0.74 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA ARG+ 78 11.04 +/- 0.30 0.010% * 0.4201% (0.67 0.02 0.02) = 0.000% HB2 LEU 61 - HA ARG+ 78 11.88 +/- 0.28 0.006% * 0.5306% (0.84 0.02 0.02) = 0.000% HB3 LEU 71 - HA ARG+ 78 11.85 +/- 0.24 0.006% * 0.2742% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ARG+ 78 15.27 +/- 0.49 0.001% * 0.2515% (0.40 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 15.15 +/- 0.21 0.001% * 0.2296% (0.36 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HA ARG+ 78 18.48 +/- 0.20 0.000% * 0.3957% (0.63 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 17.41 +/- 0.62 0.001% * 0.1525% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 42.71 +/- 7.60 0.000% * 0.4441% (0.71 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept Peak 773 (2.75, 1.75, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.737, support = 0.0191, residual support = 0.0191: HB2 TYR 5 - QB ARG+ 78 9.07 +/- 0.19 43.421% * 37.9029% (0.89 0.02 0.02) = 80.583% kept HB2 ASP- 6 - QB ARG+ 78 8.95 +/- 0.42 47.221% * 6.5210% (0.15 0.02 0.02) = 15.077% kept T HG2 GLU- 36 - QB ARG+ 78 17.17 +/- 0.34 0.962% * 32.2987% (0.76 0.02 0.02) = 1.521% QB ASN 88 - QB ARG+ 78 13.94 +/- 1.24 3.975% * 7.4016% (0.17 0.02 0.02) = 1.440% HB2 TYR 5 - HB3 LYS+ 66 13.75 +/- 0.34 3.648% * 7.1530% (0.17 0.02 0.02) = 1.278% T HG2 GLU- 36 - HB3 LYS+ 66 21.88 +/- 0.43 0.223% * 6.0954% (0.14 0.02 0.02) = 0.067% HB2 ASP- 6 - HB3 LYS+ 66 19.95 +/- 0.24 0.387% * 1.2306% (0.03 0.02 0.02) = 0.023% QB ASN 88 - HB3 LYS+ 66 23.26 +/- 1.18 0.162% * 1.3968% (0.03 0.02 0.02) = 0.011% Distance limit 3.87 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 0.0196, residual support = 0.0196: HA VAL 73 - QB ARG+ 78 7.97 +/- 0.17 81.974% * 60.8321% (0.97 0.02 0.02) = 94.107% kept HB2 PHE 16 - QB ARG+ 78 11.76 +/- 0.85 8.935% * 23.2922% (0.37 0.02 0.02) = 3.928% kept HA VAL 73 - HB3 LYS+ 66 11.52 +/- 0.20 9.062% * 11.4801% (0.18 0.02 0.02) = 1.963% HB2 PHE 16 - HB3 LYS+ 66 29.97 +/- 0.48 0.029% * 4.3957% (0.07 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.61, residual support = 68.0: O T HA ARG+ 78 - QB ARG+ 78 2.36 +/- 0.11 100.000% * 99.9182% (0.86 4.61 67.97) = 100.000% kept T HA ARG+ 78 - HB3 LYS+ 66 18.48 +/- 0.20 0.000% * 0.0818% (0.16 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) kept HG12 ILE 79 - HG12 ILE 79 (0.08) kept Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 4.59, residual support = 67.7: O T HA ARG+ 78 - HG2 ARG+ 78 2.75 +/- 0.52 98.144% * 80.8195% (0.89 4.61 67.97) = 99.622% kept T HA ARG+ 78 - HG12 ILE 79 5.98 +/- 0.17 1.587% * 18.9359% (0.16 5.84 73.82) = 0.377% T HA ARG+ 78 - HG13 ILE 9 7.92 +/- 0.56 0.269% * 0.2446% (0.62 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.03, residual support = 68.0: O T HA ARG+ 78 - HG3 ARG+ 78 3.30 +/- 0.39 100.000% *100.0000% (0.89 4.03 67.97) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 1.0, residual support = 1.0: O HA ARG+ 115 - QB ARG+ 115 2.41 +/- 0.15 99.964% * 75.4184% (0.32 1.00 1.00) = 99.998% kept HA LYS+ 118 - QB ARG+ 115 9.17 +/- 0.47 0.036% * 3.8786% (0.81 0.02 0.02) = 0.002% HB THR 14 - QB ARG+ 115 54.64 +/-13.07 0.000% * 3.8018% (0.80 0.02 0.02) = 0.000% T HA LEU 37 - QB ARG+ 115 47.96 +/-10.51 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% T HA GLU- 98 - QB ARG+ 115 43.86 +/- 5.04 0.000% * 3.9834% (0.84 0.02 0.02) = 0.000% HA VAL 84 - QB ARG+ 115 53.64 +/-10.66 0.000% * 4.0190% (0.84 0.02 0.02) = 0.000% T HA GLU- 89 - QB ARG+ 115 57.34 +/-10.97 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 51.71 +/-10.12 0.000% * 0.7954% (0.17 0.02 0.02) = 0.000% HA1 GLY 72 - QB ARG+ 115 56.25 +/-10.45 0.000% * 0.8948% (0.19 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.02, residual support = 0.02: HB2 TYR 100 - QB ARG+ 115 39.54 +/- 3.65 71.634% * 32.6802% (0.68 0.02 0.02) = 79.645% kept T HE2 LYS+ 58 - QB ARG+ 115 59.74 +/-10.36 7.041% * 37.6748% (0.78 0.02 0.02) = 9.025% kept T HD3 ARG+ 47 - QB ARG+ 115 54.95 +/- 9.71 13.099% * 18.2976% (0.38 0.02 0.02) = 8.154% kept T HB2 ASP- 52 - QB ARG+ 115 59.01 +/-11.00 8.226% * 11.3474% (0.23 0.02 0.02) = 3.176% kept Distance limit 4.09 A violated in 20 structures by 33.05 A, eliminated. Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) kept Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) kept Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.3, residual support = 162.9: O T HA MET 26 - HB3 MET 26 2.95 +/- 0.21 99.852% * 98.3655% (0.69 5.30 162.95) = 100.000% kept HA LEU 71 - HB3 MET 26 10.49 +/- 0.61 0.060% * 0.2603% (0.48 0.02 0.02) = 0.000% HA GLU- 3 - HB3 MET 26 10.34 +/- 0.36 0.060% * 0.2451% (0.45 0.02 0.02) = 0.000% HA LEU 35 - HB3 MET 26 11.96 +/- 0.21 0.024% * 0.0664% (0.12 0.02 0.02) = 0.000% HA GLU- 94 - HB3 MET 26 18.04 +/- 0.62 0.002% * 0.3714% (0.69 0.02 0.02) = 0.000% T HA GLU- 101 - HB3 MET 26 21.45 +/- 4.49 0.002% * 0.3498% (0.65 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 21.32 +/- 1.08 0.001% * 0.1422% (0.26 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 58.19 +/-11.24 0.000% * 0.1994% (0.37 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.5, residual support = 162.9: O T HA MET 26 - HB2 MET 26 2.57 +/- 0.24 99.938% * 98.4242% (0.69 5.50 162.95) = 100.000% kept T HA GLU- 3 - HB2 MET 26 10.38 +/- 0.38 0.029% * 0.2363% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HB2 MET 26 11.48 +/- 0.66 0.020% * 0.2509% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HB2 MET 26 12.21 +/- 0.35 0.011% * 0.0640% (0.12 0.02 0.02) = 0.000% T HA GLU- 101 - HB2 MET 26 21.16 +/- 4.52 0.001% * 0.3372% (0.65 0.02 0.02) = 0.000% HA GLU- 94 - HB2 MET 26 18.61 +/- 0.63 0.001% * 0.3581% (0.69 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 21.71 +/- 0.90 0.000% * 0.1371% (0.26 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 57.74 +/-10.93 0.000% * 0.1922% (0.37 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.4, residual support = 162.9: O T HG3 MET 26 - HB2 MET 26 2.77 +/- 0.17 99.999% * 99.7960% (0.63 5.40 162.95) = 100.000% kept HB3 ASP- 55 - HB2 MET 26 23.68 +/- 0.78 0.000% * 0.1405% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 MET 26 21.67 +/- 0.34 0.000% * 0.0635% (0.11 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.19, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.686, support = 5.16, residual support = 162.9: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 95.827% * 96.9584% (0.69 5.17 162.95) = 99.985% kept T HG LEU 68 - HB3 MET 26 3.50 +/- 0.68 3.328% * 0.3754% (0.69 0.02 54.40) = 0.013% HB2 LEU 68 - HB3 MET 26 4.91 +/- 0.87 0.330% * 0.3535% (0.65 0.02 54.40) = 0.001% T HG2 PRO 23 - HB3 MET 26 4.47 +/- 0.57 0.508% * 0.1065% (0.19 0.02 33.45) = 0.001% HG2 GLU- 3 - HB3 MET 26 9.86 +/- 1.42 0.005% * 0.3821% (0.70 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 15.54 +/- 3.58 0.001% * 0.2927% (0.53 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 26 11.67 +/- 0.63 0.001% * 0.0758% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 18.95 +/- 4.48 0.000% * 0.3199% (0.58 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 MET 26 15.95 +/- 0.59 0.000% * 0.3535% (0.65 0.02 0.02) = 0.000% T HB2 GLU- 36 - HB3 MET 26 13.79 +/- 0.67 0.000% * 0.1437% (0.26 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 MET 26 15.82 +/- 0.85 0.000% * 0.2631% (0.48 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 20.10 +/- 0.62 0.000% * 0.3754% (0.69 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.24, residual support = 162.9: O HG3 MET 26 - HB3 MET 26 2.92 +/- 0.15 99.999% * 99.7895% (0.63 5.24 162.95) = 100.000% kept HB3 ASP- 55 - HB3 MET 26 22.74 +/- 0.53 0.000% * 0.1450% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB3 MET 26 21.18 +/- 0.46 0.001% * 0.0656% (0.11 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.95, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.16, residual support = 162.9: O T HG2 MET 26 - HB3 MET 26 2.46 +/- 0.24 99.978% * 98.0255% (0.68 5.16 162.95) = 100.000% kept HE2 LYS+ 33 - HB3 MET 26 10.76 +/- 0.92 0.019% * 0.3413% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 MET 26 15.95 +/- 0.55 0.001% * 0.3900% (0.69 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 MET 26 18.42 +/- 1.02 0.001% * 0.3413% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 26 22.26 +/- 0.51 0.000% * 0.3529% (0.63 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 19.93 +/- 1.11 0.000% * 0.0876% (0.16 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 35.47 +/- 7.55 0.000% * 0.3926% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 23.71 +/- 0.53 0.000% * 0.0689% (0.12 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 793 (2.95, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.33, residual support = 162.9: O T HG2 MET 26 - HB2 MET 26 2.88 +/- 0.24 99.947% * 98.0862% (0.68 5.33 162.95) = 100.000% kept HE2 LYS+ 33 - HB2 MET 26 10.69 +/- 0.84 0.048% * 0.3308% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 MET 26 16.92 +/- 0.73 0.003% * 0.3780% (0.69 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 MET 26 19.51 +/- 1.10 0.001% * 0.3308% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 MET 26 23.17 +/- 0.84 0.000% * 0.3420% (0.63 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 34.98 +/- 7.59 0.000% * 0.3805% (0.70 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 20.74 +/- 0.95 0.001% * 0.0849% (0.16 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 24.12 +/- 0.48 0.000% * 0.0668% (0.12 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 5.39, residual support = 162.9: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 99.989% * 98.1071% (0.92 5.39 162.95) = 100.000% kept HE2 LYS+ 33 - HG3 MET 26 8.27 +/- 0.88 0.011% * 0.3272% (0.83 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 MET 26 17.20 +/- 0.52 0.000% * 0.3738% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 MET 26 19.94 +/- 0.83 0.000% * 0.3272% (0.83 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 18.99 +/- 0.88 0.000% * 0.0840% (0.21 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 23.87 +/- 0.56 0.000% * 0.3383% (0.86 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 33.90 +/- 6.96 0.000% * 0.3763% (0.95 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 24.14 +/- 0.48 0.000% * 0.0661% (0.17 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.54, residual support = 162.9: O T HA MET 26 - HG3 MET 26 2.58 +/- 0.20 99.964% * 97.8696% (0.83 5.54 162.95) = 100.000% kept HA LEU 71 - HG3 MET 26 11.29 +/- 0.47 0.017% * 0.1984% (0.46 0.02 0.02) = 0.000% HA GLU- 3 - HG3 MET 26 12.88 +/- 0.18 0.007% * 0.3404% (0.80 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 MET 26 19.17 +/- 4.16 0.002% * 0.4066% (0.95 0.02 0.02) = 0.000% HA GLU- 94 - HG3 MET 26 16.45 +/- 0.86 0.002% * 0.3535% (0.83 0.02 0.02) = 0.000% HB THR 2 - HG3 MET 26 14.68 +/- 1.39 0.004% * 0.1016% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 16.53 +/- 3.09 0.003% * 0.1016% (0.24 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 19.61 +/- 0.88 0.001% * 0.2307% (0.54 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 19.72 +/- 0.62 0.001% * 0.1016% (0.24 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 57.08 +/-10.41 0.000% * 0.2959% (0.69 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.967, support = 5.46, residual support = 162.9: O T HA MET 26 - HG2 MET 26 3.55 +/- 0.14 99.587% * 98.4142% (0.97 5.46 162.95) = 99.999% kept HA LEU 71 - HG2 MET 26 10.41 +/- 0.73 0.178% * 0.2525% (0.68 0.02 0.02) = 0.000% HA GLU- 3 - HG2 MET 26 12.44 +/- 0.29 0.057% * 0.2378% (0.64 0.02 0.02) = 0.000% HA LEU 35 - HG2 MET 26 10.52 +/- 0.29 0.156% * 0.0644% (0.17 0.02 0.02) = 0.000% HA GLU- 94 - HG2 MET 26 16.36 +/- 0.82 0.011% * 0.3603% (0.97 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 MET 26 20.28 +/- 3.98 0.006% * 0.3393% (0.91 0.02 0.02) = 0.000% HB THR 85 - HG2 MET 26 19.25 +/- 0.87 0.004% * 0.1380% (0.37 0.02 0.02) = 0.000% HA ALA 116 - HG2 MET 26 57.99 +/-10.52 0.000% * 0.1934% (0.52 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.39, residual support = 162.9: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 100.000% * 99.8204% (0.98 5.39 162.95) = 100.000% kept HB3 ASP- 83 - HG2 MET 26 19.37 +/- 0.24 0.000% * 0.1146% (0.30 0.02 0.02) = 0.000% T HB3 ASP- 55 - HG2 MET 26 22.60 +/- 0.58 0.000% * 0.0650% (0.17 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 803 (2.19, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 5.22, residual support = 145.9: O T HB2 MET 26 - HG2 MET 26 2.88 +/- 0.24 80.474% * 52.6177% (0.97 5.33 162.95) = 84.334% kept HG LEU 68 - HG2 MET 26 4.29 +/- 1.02 17.135% * 45.8883% (0.97 4.65 54.40) = 15.660% kept HB2 LEU 68 - HG2 MET 26 5.94 +/- 0.43 1.164% * 0.2014% (0.99 0.02 54.40) = 0.005% HG2 PRO 23 - HG2 MET 26 6.05 +/- 0.45 1.100% * 0.0273% (0.13 0.02 33.45) = 0.001% HG2 GLU- 3 - HG2 MET 26 11.89 +/- 1.31 0.023% * 0.1905% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - HG2 MET 26 14.31 +/- 3.36 0.023% * 0.1905% (0.93 0.02 0.02) = 0.000% HB ILE 48 - HG2 MET 26 10.11 +/- 0.53 0.047% * 0.0756% (0.37 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 MET 26 11.86 +/- 0.65 0.018% * 0.1222% (0.60 0.02 0.02) = 0.000% QG GLU- 101 - HG2 MET 26 17.91 +/- 4.07 0.004% * 0.1974% (0.97 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 26 13.91 +/- 0.87 0.007% * 0.0903% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 MET 26 16.18 +/- 0.61 0.003% * 0.2014% (0.99 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 18.67 +/- 0.73 0.001% * 0.1974% (0.97 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 5.16, residual support = 162.9: O T HB3 MET 26 - HG2 MET 26 2.46 +/- 0.24 97.356% * 97.9582% (0.93 5.16 162.95) = 99.997% kept HG3 PRO 23 - HG2 MET 26 4.70 +/- 0.35 2.292% * 0.1000% (0.25 0.02 33.45) = 0.002% T HB2 LYS+ 33 - HG2 MET 26 7.30 +/- 0.47 0.179% * 0.1798% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 MET 26 7.63 +/- 0.45 0.139% * 0.1798% (0.44 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 20.76 +/- 4.68 0.007% * 0.2913% (0.72 0.02 0.02) = 0.000% HB ILE 9 - HG2 MET 26 13.08 +/- 0.76 0.005% * 0.2433% (0.60 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 11.89 +/- 0.72 0.011% * 0.1000% (0.25 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 MET 26 14.87 +/- 0.36 0.002% * 0.3479% (0.86 0.02 0.02) = 0.000% HG3 MET 46 - HG2 MET 26 14.21 +/- 1.05 0.003% * 0.1505% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 13.86 +/- 0.77 0.004% * 0.0893% (0.22 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 20.61 +/- 0.92 0.000% * 0.3597% (0.88 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 4.97, residual support = 119.9: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 99.689% * 98.5977% (0.56 4.97 119.87) = 99.999% kept HB3 GLU- 36 - HB3 MET 46 5.06 +/- 0.91 0.304% * 0.3965% (0.56 0.02 0.02) = 0.001% HB2 LYS+ 33 - HB3 MET 46 8.75 +/- 0.46 0.007% * 0.3290% (0.46 0.02 0.02) = 0.000% T HG3 PRO 23 - HB3 MET 46 16.71 +/- 0.43 0.000% * 0.3965% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 MET 46 14.79 +/- 0.51 0.000% * 0.1401% (0.20 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 MET 46 18.97 +/- 0.69 0.000% * 0.1401% (0.20 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.82, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.778, support = 4.97, residual support = 119.9: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 99.718% * 98.6900% (0.78 4.97 119.87) = 99.999% kept HB2 LEU 35 - HB2 MET 46 5.26 +/- 0.64 0.194% * 0.4013% (0.79 0.02 0.02) = 0.001% HG LEU 35 - HB2 MET 46 6.92 +/- 0.87 0.039% * 0.4013% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB2 MET 46 6.45 +/- 0.62 0.048% * 0.2781% (0.55 0.02 5.26) = 0.000% HB2 LEU 50 - HB2 MET 46 14.51 +/- 1.08 0.000% * 0.2292% (0.45 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 4.31, residual support = 119.9: O T HG2 MET 46 - HB2 MET 46 2.77 +/- 0.25 99.085% * 98.4014% (0.66 4.31 119.87) = 99.998% kept T HG3 GLU- 36 - HB2 MET 46 6.99 +/- 0.95 0.832% * 0.1688% (0.24 0.02 0.02) = 0.001% HG2 GLN 49 - HB2 MET 46 9.41 +/- 1.07 0.070% * 0.5049% (0.73 0.02 0.02) = 0.000% QG GLU- 94 - HB2 MET 46 13.14 +/- 1.22 0.011% * 0.5278% (0.77 0.02 0.02) = 0.000% T HG2 PRO 23 - HB2 MET 46 17.77 +/- 0.61 0.002% * 0.3971% (0.58 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.31, residual support = 119.9: O HG2 MET 46 - HB3 MET 46 2.86 +/- 0.21 99.057% * 98.4022% (0.48 4.31 119.87) = 99.998% kept HG3 GLU- 36 - HB3 MET 46 6.73 +/- 0.62 0.858% * 0.1687% (0.18 0.02 0.02) = 0.001% HG2 GLN 49 - HB3 MET 46 9.73 +/- 0.86 0.068% * 0.5046% (0.53 0.02 0.02) = 0.000% QG GLU- 94 - HB3 MET 46 12.87 +/- 1.10 0.015% * 0.5276% (0.56 0.02 0.02) = 0.000% HG2 PRO 23 - HB3 MET 46 17.60 +/- 0.42 0.002% * 0.3969% (0.42 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 5.97, residual support = 119.9: O T HA MET 46 - HB3 MET 46 2.94 +/- 0.06 99.831% * 99.7485% (0.56 5.97 119.87) = 100.000% kept HA THR 11 - HB3 MET 46 8.79 +/- 0.73 0.169% * 0.2515% (0.42 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.96, residual support = 119.9: O T HA MET 46 - HB2 MET 46 2.83 +/- 0.14 99.808% * 99.7482% (0.77 5.96 119.87) = 100.000% kept HA THR 11 - HB2 MET 46 8.32 +/- 0.75 0.192% * 0.2518% (0.58 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 119.9: O T HA MET 46 - HG2 MET 46 2.46 +/- 0.24 99.502% * 99.7155% (0.69 5.27 119.87) = 99.999% kept HA THR 11 - HG2 MET 46 6.24 +/- 0.63 0.498% * 0.2845% (0.52 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 119.9: O HA MET 46 - HG3 MET 46 2.67 +/- 0.33 99.734% * 99.1612% (0.69 5.80 119.87) = 99.999% kept HA THR 11 - HG3 MET 46 7.43 +/- 0.83 0.259% * 0.2573% (0.52 0.02 0.02) = 0.001% HA THR 11 - HB2 GLU- 19 14.13 +/- 0.31 0.006% * 0.2497% (0.50 0.02 0.02) = 0.000% HA MET 46 - HB2 GLU- 19 19.41 +/- 0.46 0.001% * 0.3318% (0.66 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 3.31, residual support = 34.7: O HA MET 18 - QG MET 18 2.16 +/- 0.10 99.998% * 98.3527% (0.17 3.31 34.67) = 100.000% kept HA ARG+ 47 - QG MET 18 14.75 +/- 0.58 0.001% * 0.2141% (0.06 0.02 0.02) = 0.000% HA SER 27 - QG MET 18 17.85 +/- 0.62 0.000% * 0.4559% (0.13 0.02 0.02) = 0.000% HA LEU 61 - QG MET 18 18.67 +/- 0.33 0.000% * 0.3554% (0.10 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 19.26 +/- 0.52 0.000% * 0.3554% (0.10 0.02 0.02) = 0.000% HA ASN 88 - QG MET 18 17.28 +/- 0.99 0.000% * 0.1565% (0.05 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 21.34 +/- 0.48 0.000% * 0.1099% (0.03 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 34.7: O T QG MET 18 - QB MET 18 2.09 +/- 0.03 99.975% * 98.5852% (0.83 3.00 34.67) = 100.000% kept HB3 HIS 80 - QB MET 18 8.59 +/- 0.39 0.022% * 0.1687% (0.21 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 12.51 +/- 0.19 0.002% * 0.3115% (0.39 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 16.62 +/- 0.39 0.000% * 0.4901% (0.62 0.02 0.02) = 0.000% HB3 ASP- 93 - QB MET 18 18.40 +/- 1.23 0.000% * 0.2107% (0.27 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 19.77 +/- 0.77 0.000% * 0.2339% (0.30 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.34, residual support = 122.9: O T HB2 TYR 5 - HA TYR 5 2.63 +/- 0.05 99.995% * 99.7440% (0.73 5.34 122.86) = 100.000% kept HB3 PHE 51 - HA TYR 5 13.94 +/- 0.28 0.005% * 0.0740% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HA TYR 5 20.94 +/- 0.44 0.000% * 0.1820% (0.36 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.62, support = 5.11, residual support = 84.9: HB3 ASP- 75 - HA TYR 5 2.65 +/- 0.47 67.100% * 46.7992% (0.56 5.37 65.40) = 66.114% kept O T HB3 TYR 5 - HA TYR 5 3.08 +/- 0.01 30.771% * 52.2979% (0.73 4.59 122.86) = 33.881% kept T HB3 ASP- 6 - HA TYR 5 4.92 +/- 0.35 2.122% * 0.1110% (0.36 0.02 48.62) = 0.005% QG MET 18 - HA TYR 5 14.74 +/- 0.55 0.003% * 0.1655% (0.53 0.02 0.02) = 0.000% HB3 HIS 80 - HA TYR 5 15.61 +/- 0.25 0.002% * 0.2104% (0.68 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 15.95 +/- 0.36 0.002% * 0.0937% (0.30 0.02 0.02) = 0.000% QE LYS+ 99 - HA TYR 5 25.62 +/- 4.20 0.000% * 0.1022% (0.33 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 23.02 +/- 1.26 0.000% * 0.2200% (0.71 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 827 (2.59, 2.59, 40.57 ppm): 2 diagonal assignments: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept HB3 ASP- 6 - HB3 ASP- 6 (0.06) kept Peak 828 (2.75, 2.75, 40.57 ppm): 2 diagonal assignments: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept HB2 ASP- 6 - HB2 ASP- 6 (0.02) kept Peak 829 (5.40, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 4.59, residual support = 122.8: O T HA TYR 5 - HB3 TYR 5 3.08 +/- 0.01 88.464% * 99.5129% (0.79 4.59 122.86) = 99.982% kept HA LYS+ 21 - HB3 TYR 5 5.54 +/- 0.21 2.667% * 0.3599% (0.65 0.02 4.50) = 0.011% T HA TYR 5 - HB3 ASP- 6 4.92 +/- 0.35 5.862% * 0.0695% (0.13 0.02 48.62) = 0.005% HA LYS+ 21 - HB3 ASP- 6 5.43 +/- 0.21 3.007% * 0.0577% (0.10 0.02 44.28) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.41, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 5.34, residual support = 122.9: O T HA TYR 5 - HB2 TYR 5 2.63 +/- 0.05 93.759% * 99.7636% (0.59 5.34 122.86) = 99.997% kept HA LYS+ 21 - HB2 TYR 5 5.94 +/- 0.29 0.754% * 0.1772% (0.28 0.02 4.50) = 0.001% HA LYS+ 21 - HB2 ASP- 6 4.41 +/- 0.23 4.397% * 0.0190% (0.03 0.02 44.28) = 0.001% HA TYR 5 - HB2 ASP- 6 5.54 +/- 0.16 1.090% * 0.0402% (0.06 0.02 48.62) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.0, residual support = 177.4: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 99.999% * 99.0077% (0.58 6.00 177.40) = 100.000% kept HG2 GLU- 19 - HB2 TYR 22 13.40 +/- 0.39 0.001% * 0.2667% (0.47 0.02 0.02) = 0.000% HB2 GLN 49 - HB2 TYR 22 14.32 +/- 0.22 0.000% * 0.3265% (0.57 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 14.71 +/- 0.61 0.000% * 0.0659% (0.12 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 19.88 +/- 0.81 0.000% * 0.3331% (0.58 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 6.0, residual support = 177.4: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 6.00 177.40) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 6.63, residual support = 177.4: O T HA TYR 22 - HB3 TYR 22 3.08 +/- 0.00 99.902% * 99.5956% (0.60 6.63 177.40) = 100.000% kept HA LEU 50 - HB3 TYR 22 10.24 +/- 0.20 0.075% * 0.1246% (0.25 0.02 0.02) = 0.000% HA ALA 81 - HB3 TYR 22 12.49 +/- 0.29 0.023% * 0.2798% (0.56 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 6.63, residual support = 177.4: O T HA TYR 22 - HB2 TYR 22 2.58 +/- 0.02 99.979% * 99.5958% (0.58 6.63 177.40) = 100.000% kept HA ALA 81 - HB2 TYR 22 12.81 +/- 0.26 0.007% * 0.2797% (0.54 0.02 0.02) = 0.000% HA LEU 50 - HB2 TYR 22 11.28 +/- 0.23 0.015% * 0.1246% (0.24 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.63, residual support = 177.4: O T HB2 TYR 22 - HA TYR 22 2.58 +/- 0.02 100.000% *100.0000% (0.94 6.63 177.40) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 3.98, residual support = 79.0: O T QB TYR 77 - HA TYR 77 2.57 +/- 0.01 99.779% * 98.8857% (0.92 3.98 79.04) = 99.999% kept HD2 ARG+ 74 - HA TYR 77 8.97 +/- 0.46 0.059% * 0.5098% (0.95 0.02 41.00) = 0.000% HA ARG+ 74 - HA TYR 77 7.86 +/- 0.35 0.128% * 0.2115% (0.39 0.02 41.00) = 0.000% HB2 HIS 80 - HA TYR 77 9.76 +/- 0.26 0.034% * 0.3931% (0.73 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.98, residual support = 79.0: O T HA TYR 77 - QB TYR 77 2.57 +/- 0.01 99.999% * 98.7587% (0.71 3.98 79.04) = 100.000% kept HB THR 42 - QB TYR 77 19.84 +/- 0.30 0.000% * 0.1585% (0.23 0.02 0.02) = 0.000% HA MET 102 - QB TYR 77 29.10 +/- 3.57 0.000% * 0.2500% (0.36 0.02 0.02) = 0.000% HA SER 103 - QB TYR 77 30.64 +/- 3.92 0.000% * 0.2908% (0.42 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 38.68 +/- 6.43 0.000% * 0.3116% (0.45 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 51.08 +/- 9.53 0.000% * 0.2303% (0.33 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) kept HA SER 45 - HA SER 45 (0.18) kept Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 51.7: O T HB3 TYR 100 - HA TYR 100 2.96 +/- 0.14 99.529% * 98.7402% (1.00 4.74 51.74) = 100.000% kept HB2 ASP- 83 - HA SER 45 7.88 +/- 0.38 0.306% * 0.0788% (0.19 0.02 0.02) = 0.000% HB2 ASP- 83 - HA PHE 91 11.73 +/- 1.08 0.031% * 0.1334% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA SER 45 9.50 +/- 0.41 0.099% * 0.0352% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA TYR 100 14.14 +/- 2.72 0.019% * 0.1423% (0.34 0.02 0.02) = 0.000% T HB3 TYR 100 - HA SER 45 18.50 +/- 4.40 0.009% * 0.1029% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 91 15.76 +/- 1.16 0.005% * 0.0596% (0.14 0.02 0.02) = 0.000% HB2 ASP- 83 - HA TYR 100 24.13 +/- 4.62 0.001% * 0.3189% (0.76 0.02 0.02) = 0.000% T HB3 TYR 100 - HA PHE 91 24.08 +/- 3.32 0.001% * 0.1742% (0.42 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 23.64 +/- 2.05 0.000% * 0.0539% (0.13 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 27.65 +/- 0.69 0.000% * 0.0318% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HA TYR 100 39.73 +/- 2.60 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.978, support = 4.26, residual support = 51.7: O T HB2 TYR 100 - HA TYR 100 2.81 +/- 0.17 90.614% * 97.9853% (0.98 4.26 51.74) = 99.986% kept HD3 ARG+ 47 - HA PHE 91 4.99 +/- 1.16 8.275% * 0.1424% (0.30 0.02 3.79) = 0.013% HE2 LYS+ 32 - HA SER 45 6.42 +/- 0.61 0.853% * 0.0289% (0.06 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA SER 45 8.15 +/- 0.93 0.229% * 0.0841% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA PHE 91 12.01 +/- 1.27 0.018% * 0.0489% (0.10 0.02 0.02) = 0.000% T HB2 TYR 100 - HA SER 45 19.11 +/- 4.23 0.004% * 0.1136% (0.24 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 16.82 +/- 2.87 0.003% * 0.1169% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 18.12 +/- 1.51 0.001% * 0.1347% (0.29 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 24.37 +/- 3.16 0.000% * 0.3405% (0.72 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.29 +/- 1.78 0.001% * 0.1032% (0.22 0.02 0.02) = 0.000% T HB2 TYR 100 - HA PHE 91 24.80 +/- 3.24 0.000% * 0.1923% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 22.18 +/- 0.47 0.000% * 0.0796% (0.17 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 22.52 +/- 0.23 0.000% * 0.0610% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 31.70 +/- 2.69 0.000% * 0.3221% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 32.38 +/- 2.81 0.000% * 0.2467% (0.52 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 51.7: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 100.000% * 98.7185% (0.98 3.44 51.74) = 100.000% kept HE2 LYS+ 32 - HB3 TYR 100 17.20 +/- 2.94 0.000% * 0.1460% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 47 - HB3 TYR 100 24.69 +/- 3.35 0.000% * 0.4252% (0.73 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 32.14 +/- 2.67 0.000% * 0.4022% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 32.84 +/- 2.78 0.000% * 0.3081% (0.53 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 51.7: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 99.999% * 99.0233% (0.99 3.44 51.74) = 100.000% kept HE3 LYS+ 33 - HB2 TYR 100 15.10 +/- 2.83 0.001% * 0.2604% (0.45 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 TYR 100 24.82 +/- 4.63 0.000% * 0.3758% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 32.12 +/- 4.31 0.000% * 0.1017% (0.18 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 40.81 +/- 2.64 0.000% * 0.2388% (0.41 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.74, residual support = 51.7: O T HA TYR 100 - HB3 TYR 100 2.96 +/- 0.14 99.986% * 98.3589% (1.00 4.74 51.74) = 100.000% kept T HA SER 45 - HB3 TYR 100 18.50 +/- 4.40 0.009% * 0.3177% (0.76 0.02 0.02) = 0.000% HA THR 41 - HB3 TYR 100 21.85 +/- 4.77 0.003% * 0.1418% (0.34 0.02 0.02) = 0.000% T HA PHE 91 - HB3 TYR 100 24.08 +/- 3.32 0.001% * 0.3329% (0.80 0.02 0.02) = 0.000% HA PRO 23 - HB3 TYR 100 25.12 +/- 4.60 0.001% * 0.1864% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 TYR 100 27.87 +/- 3.53 0.000% * 0.3019% (0.73 0.02 0.02) = 0.000% HB THR 10 - HB3 TYR 100 29.98 +/- 2.91 0.000% * 0.3606% (0.87 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 51.7: O T HA TYR 100 - HB2 TYR 100 2.81 +/- 0.17 99.994% * 98.1780% (1.00 4.26 51.74) = 100.000% kept T HA SER 45 - HB2 TYR 100 19.11 +/- 4.23 0.004% * 0.3527% (0.76 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 22.19 +/- 4.59 0.001% * 0.1574% (0.34 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 24.80 +/- 3.24 0.000% * 0.3695% (0.80 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 25.53 +/- 4.89 0.000% * 0.2069% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 28.23 +/- 3.72 0.000% * 0.3351% (0.73 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 30.52 +/- 2.81 0.000% * 0.4003% (0.87 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (0.85) kept HA SER 113 - HA SER 113 (0.59) kept Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.31, residual support = 75.0: O T HB2 TYR 107 - HA TYR 107 2.85 +/- 0.10 99.998% * 97.9876% (0.92 4.31 75.03) = 100.000% kept HE2 LYS+ 34 - HA TYR 107 31.92 +/- 8.19 0.001% * 0.3941% (0.80 0.02 0.02) = 0.000% T HB2 TYR 107 - HA SER 113 19.32 +/- 0.87 0.001% * 0.2930% (0.60 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 107 40.06 +/- 6.89 0.000% * 0.2390% (0.49 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 107 40.98 +/- 7.02 0.000% * 0.2572% (0.52 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 46.91 +/- 9.97 0.000% * 0.2541% (0.52 0.02 0.02) = 0.000% T HB2 ASN 12 - HA TYR 107 44.71 +/- 8.79 0.000% * 0.1550% (0.31 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 58.36 +/-12.68 0.000% * 0.0999% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 55.93 +/- 9.89 0.000% * 0.1659% (0.34 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 55.35 +/- 9.58 0.000% * 0.1541% (0.31 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.94, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 4.31, residual support = 75.0: O T HB3 TYR 107 - HA TYR 107 2.96 +/- 0.08 99.997% * 95.6539% (0.91 4.31 75.03) = 100.000% kept T HB3 TYR 107 - HA SER 113 17.94 +/- 0.85 0.002% * 0.2860% (0.59 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA TYR 107 30.37 +/- 6.40 0.000% * 0.4233% (0.87 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 33.92 +/- 7.20 0.000% * 0.4013% (0.83 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 31.98 +/- 6.54 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 107 45.78 +/- 7.10 0.000% * 0.4465% (0.92 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 46.29 +/- 8.30 0.000% * 0.2729% (0.56 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 49.09 +/- 9.54 0.000% * 0.2588% (0.53 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 37.80 +/- 7.18 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 36.70 +/- 4.90 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA TYR 107 48.28 +/- 6.20 0.000% * 0.4233% (0.87 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 40.51 +/- 6.97 0.000% * 0.0690% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 107 52.01 +/- 7.60 0.000% * 0.3583% (0.74 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 47.10 +/- 9.28 0.000% * 0.1116% (0.23 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 59.10 +/-14.21 0.000% * 0.0719% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HA SER 113 59.60 +/-10.94 0.000% * 0.2879% (0.59 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 47.54 +/- 8.79 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 52.74 +/-10.34 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 62.24 +/-10.10 0.000% * 0.2729% (0.56 0.02 0.02) = 0.000% HB2 ASP- 55 - HA SER 113 64.96 +/-12.08 0.000% * 0.2310% (0.48 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 52.22 +/- 8.23 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 55.71 +/- 9.62 0.000% * 0.0445% (0.09 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.98) kept HB2 ASN 12 - HB2 ASN 12 (0.07) kept Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 4.0, residual support = 75.0: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 100.000% * 98.3370% (0.91 4.00 75.03) = 100.000% kept HE2 LYS+ 34 - HB3 TYR 107 33.00 +/- 7.84 0.000% * 0.5279% (0.98 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 TYR 107 41.24 +/- 6.85 0.000% * 0.4071% (0.75 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB3 TYR 107 42.09 +/- 6.94 0.000% * 0.4265% (0.79 0.02 0.02) = 0.000% T HB2 ASN 12 - HB3 TYR 107 45.70 +/- 8.87 0.000% * 0.3016% (0.56 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 859 (2.95, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.984, support = 4.0, residual support = 75.0: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 99.997% * 97.0081% (0.98 4.00 75.03) = 100.000% kept HB2 PHE 51 - HB2 ASN 12 13.74 +/- 0.53 0.000% * 0.0941% (0.19 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 ASN 12 11.81 +/- 0.55 0.001% * 0.0211% (0.04 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 12.38 +/- 0.34 0.001% * 0.0166% (0.03 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASN 12 17.24 +/- 0.84 0.000% * 0.0852% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 30.23 +/- 5.79 0.000% * 0.4217% (0.86 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 19.69 +/- 1.50 0.000% * 0.0824% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 33.74 +/- 6.71 0.000% * 0.4691% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 20.93 +/- 0.96 0.000% * 0.0824% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 21.68 +/- 0.48 0.000% * 0.0917% (0.19 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 45.57 +/- 6.73 0.000% * 0.4818% (0.98 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 TYR 107 40.39 +/- 6.74 0.000% * 0.1082% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 48.10 +/- 5.93 0.000% * 0.4217% (0.86 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 51.78 +/- 7.29 0.000% * 0.4360% (0.88 0.02 0.02) = 0.000% T HB3 TYR 107 - HB2 ASN 12 45.70 +/- 8.87 0.000% * 0.0948% (0.19 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 46.87 +/- 8.97 0.000% * 0.0851% (0.17 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 860 (7.07, 3.06, 38.63 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 4.46, residual support = 75.0: O QD TYR 107 - HB2 TYR 107 2.49 +/- 0.21 99.999% * 98.7823% (0.75 4.46 75.03) = 100.000% kept QD TYR 100 - HB2 TYR 107 18.97 +/- 2.04 0.001% * 0.3981% (0.68 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 TYR 107 31.43 +/- 4.53 0.000% * 0.5482% (0.93 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 ASN 12 22.88 +/- 1.16 0.000% * 0.1071% (0.18 0.02 0.02) = 0.000% QD TYR 100 - HB2 ASN 12 27.53 +/- 3.62 0.000% * 0.0778% (0.13 0.02 0.02) = 0.000% QD TYR 107 - HB2 ASN 12 40.20 +/- 7.85 0.000% * 0.0865% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.42, 2.95, 38.63 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 75.0: O T HA TYR 107 - HB3 TYR 107 2.96 +/- 0.08 99.990% * 97.7866% (0.97 4.31 75.03) = 100.000% kept HA SER 103 - HB3 TYR 107 14.58 +/- 0.81 0.008% * 0.4585% (0.98 0.02 0.02) = 0.000% T HA SER 113 - HB3 TYR 107 17.94 +/- 0.85 0.002% * 0.4616% (0.98 0.02 0.02) = 0.000% HB THR 42 - HB3 TYR 107 33.73 +/- 8.00 0.000% * 0.4376% (0.93 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 TYR 107 46.21 +/- 5.14 0.000% * 0.3177% (0.68 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 TYR 107 41.12 +/- 7.14 0.000% * 0.0810% (0.17 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 46.60 +/- 7.23 0.000% * 0.1578% (0.34 0.02 0.02) = 0.000% HA GLN 56 - HB3 TYR 107 51.49 +/- 6.75 0.000% * 0.2992% (0.64 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.89, 1.89, 36.37 ppm): 1 diagonal assignment: * HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept Peak 863 (2.19, 2.19, 36.37 ppm): 5 diagonal assignments: * HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept QG GLU- 89 - QG GLU- 89 (0.78) kept QG GLU- 101 - QG GLU- 101 (0.74) kept QG GLU- 98 - QG GLU- 98 (0.52) kept HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept Peak 864 (2.19, 1.89, 36.37 ppm): 13 chemical-shift based assignments, quality = 0.942, support = 3.73, residual support = 60.4: O HG2 GLU- 3 - HG3 GLU- 3 1.75 +/- 0.00 99.950% * 95.8918% (0.94 3.73 60.43) = 100.000% kept HB2 LEU 68 - HG3 GLU- 3 7.21 +/- 0.86 0.028% * 0.4651% (0.85 0.02 0.02) = 0.000% HG LEU 68 - HG3 GLU- 3 8.73 +/- 1.08 0.010% * 0.5005% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HG3 GLU- 3 9.62 +/- 1.16 0.005% * 0.5005% (0.92 0.02 0.02) = 0.000% HG2 PRO 23 - HG3 GLU- 3 9.17 +/- 1.03 0.007% * 0.1601% (0.29 0.02 2.66) = 0.000% HG3 GLU- 19 - HG3 GLU- 3 17.79 +/- 0.40 0.000% * 0.4651% (0.85 0.02 0.02) = 0.000% QG GLU- 98 - HG3 GLU- 3 22.32 +/- 4.05 0.000% * 0.3766% (0.69 0.02 0.02) = 0.000% QG GLU- 101 - HG3 GLU- 3 25.61 +/- 5.10 0.000% * 0.4153% (0.76 0.02 0.02) = 0.000% HB ILE 48 - HG3 GLU- 3 18.11 +/- 0.52 0.000% * 0.0908% (0.17 0.02 0.02) = 0.000% QG GLU- 89 - HG3 GLU- 3 25.38 +/- 0.86 0.000% * 0.5005% (0.92 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 GLU- 3 24.69 +/- 1.10 0.000% * 0.3766% (0.69 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 GLU- 3 22.65 +/- 0.90 0.000% * 0.1769% (0.32 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 GLU- 3 21.26 +/- 0.56 0.000% * 0.0800% (0.15 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.22, 1.89, 36.37 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 4.12, residual support = 60.4: O T HA GLU- 3 - HG3 GLU- 3 2.88 +/- 0.35 98.156% * 96.5433% (0.82 4.12 60.43) = 99.995% kept HA THR 2 - HG3 GLU- 3 6.43 +/- 0.25 1.322% * 0.1844% (0.32 0.02 21.87) = 0.003% HB THR 2 - HG3 GLU- 3 7.55 +/- 0.39 0.353% * 0.4688% (0.82 0.02 21.87) = 0.002% HA MET 26 - HG3 GLU- 3 10.43 +/- 1.12 0.147% * 0.1348% (0.24 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 3 12.11 +/- 0.51 0.020% * 0.1668% (0.29 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 26.52 +/- 3.87 0.000% * 0.4688% (0.82 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 27.98 +/- 1.00 0.000% * 0.4688% (0.82 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 3 28.89 +/- 5.34 0.000% * 0.3060% (0.54 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 29.65 +/- 0.99 0.000% * 0.5392% (0.95 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 24.83 +/- 0.86 0.000% * 0.1348% (0.24 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 31.12 +/- 0.72 0.000% * 0.0731% (0.13 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 3 62.06 +/-13.67 0.000% * 0.5112% (0.90 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 866 (4.22, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.669, support = 3.8, residual support = 40.0: O T HA GLU- 3 - HG2 GLU- 3 2.82 +/- 0.55 31.667% * 65.6532% (0.82 4.46 60.43) = 54.641% kept O T HA GLU- 101 - QG GLU- 101 2.34 +/- 0.41 66.577% * 25.9179% (0.48 3.00 15.49) = 45.350% kept HA LYS+ 99 - QG GLU- 101 6.45 +/- 1.28 0.429% * 0.2647% (0.74 0.02 0.02) = 0.003% HA LYS+ 99 - QG GLU- 98 5.33 +/- 0.46 0.499% * 0.2030% (0.57 0.02 6.79) = 0.003% T HA GLU- 101 - QG GLU- 98 6.78 +/- 1.42 0.363% * 0.1325% (0.37 0.02 0.02) = 0.001% HA THR 2 - HG2 GLU- 3 5.93 +/- 0.65 0.297% * 0.1159% (0.32 0.02 21.87) = 0.001% HB THR 2 - HG2 GLU- 3 7.28 +/- 0.47 0.065% * 0.2947% (0.82 0.02 21.87) = 0.001% HB THR 85 - QG GLU- 89 9.66 +/- 1.01 0.013% * 0.2806% (0.78 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 89 10.38 +/- 0.75 0.009% * 0.2440% (0.68 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 98 10.74 +/- 1.56 0.016% * 0.0584% (0.16 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 8.95 +/- 0.84 0.021% * 0.0381% (0.11 0.02 0.02) = 0.000% T HA MET 26 - HG2 GLU- 3 10.77 +/- 1.34 0.009% * 0.0847% (0.24 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 101 18.89 +/- 4.38 0.002% * 0.3045% (0.85 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 98 13.90 +/- 3.87 0.007% * 0.0584% (0.16 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 98 14.94 +/- 2.53 0.002% * 0.2030% (0.57 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 98 16.17 +/- 3.26 0.001% * 0.2335% (0.65 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 9.70 +/- 1.07 0.014% * 0.0199% (0.06 0.02 0.02) = 0.000% HA1 GLY 76 - HG2 GLU- 3 12.71 +/- 0.72 0.003% * 0.1049% (0.29 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 101 17.21 +/- 4.84 0.002% * 0.0761% (0.21 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 101 19.33 +/- 2.93 0.000% * 0.2647% (0.74 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 15.81 +/- 1.84 0.001% * 0.0761% (0.21 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 15.31 +/- 0.93 0.001% * 0.0701% (0.20 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 17.26 +/- 3.17 0.001% * 0.0317% (0.09 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 101 20.10 +/- 4.36 0.001% * 0.0413% (0.12 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 89 23.30 +/- 2.80 0.000% * 0.2440% (0.68 0.02 0.02) = 0.000% T HA GLU- 3 - HG3 GLU- 19 17.27 +/- 0.32 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 98 23.58 +/- 4.03 0.000% * 0.2030% (0.57 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 26.56 +/- 5.91 0.000% * 0.2647% (0.74 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 101 26.52 +/- 5.37 0.000% * 0.2647% (0.74 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 19.76 +/- 0.90 0.000% * 0.0868% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 26.86 +/- 3.92 0.000% * 0.2947% (0.82 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 24.23 +/- 3.84 0.000% * 0.2030% (0.57 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 25.77 +/- 5.87 0.000% * 0.1041% (0.29 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 23.41 +/- 4.20 0.000% * 0.0798% (0.22 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 20.71 +/- 1.16 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 89 21.52 +/- 0.59 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 89 26.72 +/- 0.70 0.000% * 0.2440% (0.68 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 GLU- 3 29.17 +/- 5.60 0.000% * 0.1923% (0.54 0.02 0.02) = 0.000% T HA GLU- 101 - QG GLU- 89 26.45 +/- 3.10 0.000% * 0.1592% (0.45 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 28.67 +/- 1.06 0.000% * 0.2947% (0.82 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 18.89 +/- 0.60 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 30.27 +/- 1.51 0.000% * 0.3390% (0.95 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 18.62 +/- 0.69 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 25.43 +/- 1.10 0.000% * 0.0847% (0.24 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 24.33 +/- 1.37 0.000% * 0.0644% (0.18 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 30.35 +/- 0.98 0.000% * 0.2440% (0.68 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 26.58 +/- 2.86 0.000% * 0.0722% (0.20 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 28.89 +/- 0.66 0.000% * 0.0959% (0.27 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 30.22 +/- 3.59 0.000% * 0.0942% (0.26 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 27.82 +/- 0.92 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 31.40 +/- 3.03 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 42.02 +/- 3.75 0.000% * 0.2887% (0.81 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 31.77 +/- 1.26 0.000% * 0.0460% (0.13 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 19 33.54 +/- 3.96 0.000% * 0.0366% (0.10 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 28.54 +/- 0.75 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 46.27 +/- 4.82 0.000% * 0.2214% (0.62 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 25.94 +/- 0.76 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 62.04 +/-14.00 0.000% * 0.3214% (0.90 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 59.34 +/-11.31 0.000% * 0.2661% (0.74 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 64.38 +/-14.10 0.000% * 0.0611% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 0.0192, residual support = 0.0192: HG LEU 35 - HA GLU- 19 9.52 +/- 0.57 59.507% * 23.3446% (0.66 0.02 0.02) = 63.226% kept HB2 LEU 35 - HA GLU- 19 10.87 +/- 0.70 27.479% * 23.3446% (0.66 0.02 0.02) = 29.196% kept HB3 MET 46 - HA GLU- 19 15.95 +/- 0.67 2.721% * 26.9723% (0.76 0.02 0.02) = 3.340% kept HG2 LYS+ 32 - HA GLU- 19 15.28 +/- 0.59 3.546% * 11.4900% (0.32 0.02 0.02) = 1.854% HB2 LEU 50 - HA GLU- 19 14.81 +/- 0.54 4.316% * 8.6262% (0.24 0.02 0.02) = 1.694% QB GLU- 3 - HA GLU- 19 16.31 +/- 0.26 2.432% * 6.2223% (0.18 0.02 0.02) = 0.689% Distance limit 4.32 A violated in 20 structures by 4.56 A, eliminated. Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.9, residual support = 102.1: O T HB3 GLU- 19 - HA GLU- 19 2.86 +/- 0.28 99.986% * 98.8037% (0.79 4.90 102.09) = 100.000% kept HB2 LEU 71 - HA GLU- 19 16.38 +/- 0.40 0.003% * 0.3379% (0.66 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 19 17.89 +/- 0.53 0.002% * 0.3092% (0.60 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 15.68 +/- 0.62 0.004% * 0.0801% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 16.37 +/- 0.47 0.003% * 0.0901% (0.18 0.02 0.02) = 0.000% T QB GLU- 94 - HA GLU- 19 22.82 +/- 1.02 0.000% * 0.2128% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 22.58 +/- 0.49 0.000% * 0.1663% (0.32 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.89, residual support = 102.1: O T HB2 GLU- 19 - HA GLU- 19 2.51 +/- 0.01 95.395% * 97.5552% (0.79 4.90 102.09) = 99.983% kept HB ILE 9 - HA GLU- 19 4.36 +/- 0.47 4.297% * 0.3574% (0.71 0.02 0.02) = 0.017% HG2 PRO 17 - HA GLU- 19 7.49 +/- 0.53 0.151% * 0.2417% (0.48 0.02 0.02) = 0.000% HB ILE 79 - HA GLU- 19 7.64 +/- 0.60 0.132% * 0.0789% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 19 10.64 +/- 0.55 0.017% * 0.3046% (0.60 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 19 14.05 +/- 0.28 0.003% * 0.3906% (0.77 0.02 0.02) = 0.000% T HG3 MET 46 - HA GLU- 19 15.65 +/- 0.72 0.002% * 0.2738% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 15.58 +/- 0.39 0.002% * 0.0789% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 19 18.37 +/- 0.74 0.001% * 0.1940% (0.38 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 19 30.49 +/- 3.99 0.000% * 0.3846% (0.76 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 19 26.09 +/- 2.97 0.000% * 0.0789% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 57.98 +/-12.23 0.000% * 0.0615% (0.12 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 4.64, residual support = 102.1: O T HG2 GLU- 19 - HA GLU- 19 2.95 +/- 0.41 99.870% * 98.9946% (0.79 4.64 102.09) = 100.000% kept HB3 TYR 22 - HA GLU- 19 9.68 +/- 0.17 0.114% * 0.3703% (0.68 0.02 0.02) = 0.000% HB2 GLN 49 - HA GLU- 19 13.72 +/- 0.47 0.015% * 0.2933% (0.54 0.02 0.02) = 0.000% HB VAL 84 - HA GLU- 19 20.94 +/- 0.73 0.001% * 0.3419% (0.63 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 873 (2.18, 4.94, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.78, support = 4.9, residual support = 102.1: O T HG3 GLU- 19 - HA GLU- 19 3.16 +/- 0.53 99.892% * 96.7251% (0.78 4.90 102.09) = 100.000% kept HG LEU 68 - HA GLU- 19 14.08 +/- 0.71 0.023% * 0.3771% (0.74 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 19 14.30 +/- 0.52 0.020% * 0.3951% (0.78 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 19 14.42 +/- 0.37 0.018% * 0.3771% (0.74 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 19 15.54 +/- 0.45 0.011% * 0.2739% (0.54 0.02 0.02) = 0.000% T HB ILE 48 - HA GLU- 19 15.14 +/- 0.51 0.014% * 0.1787% (0.35 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 19 17.26 +/- 0.65 0.006% * 0.3771% (0.74 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 19 17.39 +/- 0.60 0.006% * 0.3575% (0.71 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 19 16.81 +/- 0.75 0.007% * 0.1496% (0.30 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 19 24.90 +/- 2.53 0.001% * 0.3908% (0.77 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 19 27.87 +/- 3.49 0.001% * 0.3978% (0.79 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) kept Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) kept Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 3 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept QG GLU- 101 - QG GLU- 101 (0.19) kept Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 6.01, residual support = 135.9: O T HB3 GLU- 36 - HA GLU- 36 2.54 +/- 0.31 93.284% * 98.8443% (0.72 6.01 135.91) = 99.977% kept HB2 MET 46 - HA GLU- 36 4.67 +/- 0.72 6.571% * 0.3173% (0.69 0.02 0.02) = 0.023% HB2 LYS+ 33 - HA GLU- 36 7.74 +/- 0.24 0.141% * 0.2802% (0.61 0.02 4.29) = 0.000% T HG3 PRO 23 - HA GLU- 36 16.47 +/- 0.24 0.002% * 0.3288% (0.72 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 36 17.11 +/- 0.32 0.001% * 0.1035% (0.23 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 36 17.60 +/- 0.41 0.001% * 0.1259% (0.27 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 5.88, residual support = 135.9: O T HG2 GLU- 36 - HA GLU- 36 3.37 +/- 0.19 99.891% * 99.5132% (0.73 5.88 135.91) = 100.000% kept QB ASN 88 - HA GLU- 36 10.77 +/- 0.54 0.101% * 0.1531% (0.33 0.02 0.02) = 0.000% HB2 TYR 5 - HA GLU- 36 17.94 +/- 0.41 0.005% * 0.1933% (0.41 0.02 0.02) = 0.000% HB2 ASP- 6 - HA GLU- 36 18.85 +/- 0.28 0.003% * 0.1404% (0.30 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.451, support = 5.8, residual support = 135.9: O T HB2 GLU- 36 - HA GLU- 36 2.64 +/- 0.33 78.856% * 62.2490% (0.47 5.89 135.91) = 86.898% kept O T HG3 GLU- 36 - HA GLU- 36 3.40 +/- 0.31 21.099% * 35.0762% (0.30 5.22 135.91) = 13.102% kept QG GLU- 89 - HA GLU- 36 12.05 +/- 0.77 0.011% * 0.3155% (0.71 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 36 10.44 +/- 0.30 0.023% * 0.1344% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 36 14.98 +/- 0.33 0.003% * 0.3155% (0.71 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 36 16.11 +/- 2.21 0.003% * 0.3155% (0.71 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 36 15.52 +/- 0.55 0.002% * 0.3155% (0.71 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 36 18.82 +/- 3.17 0.001% * 0.3241% (0.73 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 36 16.84 +/- 0.66 0.001% * 0.3262% (0.73 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 36 17.17 +/- 0.55 0.001% * 0.3262% (0.73 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 36 23.74 +/- 1.17 0.000% * 0.3018% (0.68 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 5.07, residual support = 135.9: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.998% * 98.0036% (0.98 5.07 135.91) = 100.000% kept QG GLU- 89 - HG2 GLU- 36 14.89 +/- 0.88 0.000% * 0.2038% (0.52 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 36 15.31 +/- 0.52 0.000% * 0.2038% (0.52 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 36 16.81 +/- 0.52 0.000% * 0.3101% (0.78 0.02 0.02) = 0.000% HG2 GLN 49 - HG2 GLU- 36 16.35 +/- 0.65 0.000% * 0.2193% (0.55 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 15.87 +/- 2.29 0.000% * 0.0966% (0.24 0.02 0.02) = 0.000% QG GLU- 101 - HG2 GLU- 36 17.90 +/- 3.40 0.000% * 0.1195% (0.30 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 16.76 +/- 0.50 0.000% * 0.2038% (0.52 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 17.84 +/- 0.91 0.000% * 0.1592% (0.40 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 18.51 +/- 0.54 0.000% * 0.1592% (0.40 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 18.13 +/- 1.07 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 24.54 +/- 1.28 0.000% * 0.2349% (0.59 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.58, residual support = 135.9: O T HB3 GLU- 36 - HG2 GLU- 36 2.82 +/- 0.21 99.306% * 98.7629% (0.98 5.58 135.91) = 99.998% kept HB2 LYS+ 33 - HG2 GLU- 36 7.16 +/- 0.43 0.392% * 0.3180% (0.88 0.02 4.29) = 0.001% HB2 MET 46 - HG2 GLU- 36 7.63 +/- 0.76 0.297% * 0.3180% (0.88 0.02 0.02) = 0.001% HG3 PRO 23 - HG2 GLU- 36 16.54 +/- 0.51 0.003% * 0.3538% (0.98 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 GLU- 36 19.33 +/- 0.38 0.001% * 0.1590% (0.44 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 GLU- 36 18.96 +/- 0.41 0.001% * 0.0884% (0.24 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 4.95, residual support = 135.9: O HB3 GLU- 36 - HG3 GLU- 36 2.55 +/- 0.33 99.121% * 98.6063% (0.98 4.95 135.91) = 99.997% kept T HB2 MET 46 - HG3 GLU- 36 6.99 +/- 0.95 0.630% * 0.3582% (0.88 0.02 0.02) = 0.002% HB2 LYS+ 33 - HG3 GLU- 36 7.40 +/- 0.74 0.246% * 0.3582% (0.88 0.02 4.29) = 0.001% T HG3 PRO 23 - HG3 GLU- 36 17.17 +/- 0.79 0.001% * 0.3985% (0.98 0.02 0.02) = 0.000% HG2 PRO 17 - HG3 GLU- 36 20.28 +/- 0.53 0.001% * 0.1791% (0.44 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 19.03 +/- 0.62 0.001% * 0.0996% (0.24 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 5.07, residual support = 135.9: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.4122% (0.98 5.07 135.91) = 100.000% kept QB ASN 88 - HG3 GLU- 36 12.74 +/- 0.77 0.001% * 0.2062% (0.52 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 20.08 +/- 0.79 0.000% * 0.1908% (0.48 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 21.01 +/- 0.69 0.000% * 0.1908% (0.48 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 5.22, residual support = 135.9: O T HA GLU- 36 - HG3 GLU- 36 3.40 +/- 0.31 99.828% * 98.8288% (0.95 5.22 135.91) = 100.000% kept QA GLY 86 - HG3 GLU- 36 11.36 +/- 1.09 0.090% * 0.2850% (0.71 0.02 0.02) = 0.000% HA LEU 28 - HG3 GLU- 36 13.13 +/- 0.73 0.046% * 0.2065% (0.52 0.02 0.02) = 0.000% QA GLY 87 - HG3 GLU- 36 14.25 +/- 0.86 0.021% * 0.3712% (0.93 0.02 0.02) = 0.000% T HD3 PRO 23 - HG3 GLU- 36 15.81 +/- 0.77 0.015% * 0.1613% (0.40 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 GLU- 36 24.27 +/- 0.66 0.001% * 0.1473% (0.37 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 2 structures by 0.06 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.88, residual support = 135.9: O T HA GLU- 36 - HG2 GLU- 36 3.37 +/- 0.19 99.891% * 99.0442% (0.98 5.88 135.91) = 100.000% kept QA GLY 86 - HG2 GLU- 36 12.17 +/- 0.94 0.050% * 0.2047% (0.59 0.02 0.02) = 0.000% HA LEU 28 - HG2 GLU- 36 13.14 +/- 0.42 0.032% * 0.2184% (0.63 0.02 0.02) = 0.000% QA GLY 87 - HG2 GLU- 36 15.15 +/- 0.65 0.013% * 0.3346% (0.97 0.02 0.02) = 0.000% HD3 PRO 23 - HG2 GLU- 36 15.11 +/- 0.48 0.014% * 0.1042% (0.30 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 GLU- 36 23.55 +/- 0.39 0.001% * 0.0939% (0.27 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.52, residual support = 135.9: O HG2 GLU- 36 - HB2 GLU- 36 2.86 +/- 0.17 99.980% * 99.4018% (0.89 5.52 135.91) = 100.000% kept QB ASN 88 - HB2 GLU- 36 12.58 +/- 0.79 0.017% * 0.2376% (0.59 0.02 0.02) = 0.000% HB2 ASP- 6 - HB2 GLU- 36 19.35 +/- 0.60 0.001% * 0.2228% (0.55 0.02 0.02) = 0.000% HB2 TYR 5 - HB2 GLU- 36 18.04 +/- 0.53 0.002% * 0.1378% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.58, residual support = 135.9: O T HG2 GLU- 36 - HB3 GLU- 36 2.82 +/- 0.21 99.979% * 99.4083% (0.89 5.58 135.91) = 100.000% kept QB ASN 88 - HB3 GLU- 36 12.39 +/- 0.95 0.018% * 0.2350% (0.59 0.02 0.02) = 0.000% HB2 ASP- 6 - HB3 GLU- 36 19.41 +/- 0.70 0.001% * 0.2203% (0.55 0.02 0.02) = 0.000% HB2 TYR 5 - HB3 GLU- 36 18.04 +/- 0.79 0.002% * 0.1363% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 6.01, residual support = 135.9: O T HA GLU- 36 - HB3 GLU- 36 2.54 +/- 0.31 99.955% * 99.0650% (0.90 6.01 135.91) = 100.000% kept HA LEU 28 - HB3 GLU- 36 10.86 +/- 0.49 0.024% * 0.2136% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB3 GLU- 36 11.73 +/- 1.22 0.012% * 0.2003% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB3 GLU- 36 14.17 +/- 0.85 0.004% * 0.3273% (0.90 0.02 0.02) = 0.000% T HD3 PRO 23 - HB3 GLU- 36 14.00 +/- 0.80 0.006% * 0.1019% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 GLU- 36 22.37 +/- 0.60 0.000% * 0.0918% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.89, residual support = 135.9: O T HA GLU- 36 - HB2 GLU- 36 2.64 +/- 0.33 99.947% * 99.0451% (0.90 5.89 135.91) = 100.000% kept HA LEU 28 - HB2 GLU- 36 10.92 +/- 0.55 0.028% * 0.2182% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB2 GLU- 36 11.90 +/- 0.98 0.014% * 0.2046% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB2 GLU- 36 14.38 +/- 1.02 0.004% * 0.3343% (0.90 0.02 0.02) = 0.000% HD3 PRO 23 - HB2 GLU- 36 13.91 +/- 0.75 0.007% * 0.1041% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 22.38 +/- 0.45 0.000% * 0.0938% (0.25 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 5.6, residual support = 135.9: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 99.562% * 98.7077% (0.90 5.60 135.91) = 99.999% kept HB2 MET 46 - HB2 GLU- 36 5.59 +/- 1.19 0.328% * 0.2951% (0.76 0.02 0.02) = 0.001% HB2 LYS+ 33 - HB2 GLU- 36 5.80 +/- 0.83 0.108% * 0.3343% (0.86 0.02 4.29) = 0.000% HG3 PRO 23 - HB2 GLU- 36 15.32 +/- 0.77 0.000% * 0.3526% (0.90 0.02 0.02) = 0.000% T HB3 MET 26 - HB2 GLU- 36 13.79 +/- 0.67 0.000% * 0.0545% (0.14 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 19.46 +/- 0.51 0.000% * 0.1859% (0.48 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 16.81 +/- 0.43 0.000% * 0.0699% (0.18 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 897 (2.17, 1.97, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.888, support = 5.6, residual support = 135.9: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 99.996% * 97.7330% (0.89 5.60 135.91) = 100.000% kept HB ILE 48 - HB3 GLU- 36 10.72 +/- 0.35 0.002% * 0.2975% (0.76 0.02 0.02) = 0.000% QG GLU- 98 - HB3 GLU- 36 14.29 +/- 2.16 0.001% * 0.3194% (0.81 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 13.59 +/- 1.03 0.001% * 0.2160% (0.55 0.02 0.02) = 0.000% T HB2 MET 26 - HB3 GLU- 36 13.96 +/- 0.77 0.000% * 0.2160% (0.55 0.02 0.02) = 0.000% QG GLU- 101 - HB3 GLU- 36 16.90 +/- 3.13 0.000% * 0.2975% (0.76 0.02 0.02) = 0.000% T HG LEU 68 - HB3 GLU- 36 14.93 +/- 0.69 0.000% * 0.2160% (0.55 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 16.72 +/- 0.78 0.000% * 0.2586% (0.66 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 17.98 +/- 1.12 0.000% * 0.2586% (0.66 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 23.20 +/- 1.43 0.000% * 0.1874% (0.48 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 75.8: O T HG2 GLU- 60 - HA GLU- 60 2.59 +/- 0.35 100.000% *100.0000% (0.87 4.00 75.84) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.937, support = 4.0, residual support = 75.8: O T HG3 GLU- 60 - HA GLU- 60 2.70 +/- 0.25 61.588% * 95.9486% (0.94 4.00 75.84) = 99.930% kept HG3 GLN 49 - HA GLU- 60 3.11 +/- 0.73 38.371% * 0.1078% (0.21 0.02 7.91) = 0.070% HB ILE 79 - HA GLU- 60 10.12 +/- 0.36 0.022% * 0.3699% (0.72 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 60 12.42 +/- 0.67 0.007% * 0.4744% (0.93 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 60 15.34 +/- 0.35 0.002% * 0.4043% (0.79 0.02 0.02) = 0.000% QB MET 18 - HA GLU- 60 14.91 +/- 0.34 0.002% * 0.2936% (0.57 0.02 0.02) = 0.000% QG MET 96 - HA GLU- 60 14.46 +/- 1.39 0.003% * 0.1817% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 60 16.73 +/- 0.62 0.001% * 0.4579% (0.90 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 60 15.23 +/- 0.66 0.002% * 0.2170% (0.42 0.02 0.02) = 0.000% HB VAL 97 - HA GLU- 60 17.62 +/- 1.72 0.001% * 0.2170% (0.42 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 60 20.02 +/- 2.03 0.000% * 0.3699% (0.72 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 60 19.58 +/- 0.65 0.000% * 0.2740% (0.54 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 60 26.71 +/- 2.70 0.000% * 0.3515% (0.69 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 60 59.57 +/- 9.21 0.000% * 0.3325% (0.65 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.87, 4.89, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.946, support = 4.42, residual support = 75.8: O T QB GLU- 60 - HA GLU- 60 2.47 +/- 0.05 99.601% * 97.1718% (0.95 4.42 75.84) = 99.999% kept HB2 LYS+ 58 - HA GLU- 60 6.76 +/- 0.36 0.250% * 0.3944% (0.85 0.02 0.64) = 0.001% QB GLU- 89 - HA GLU- 60 8.72 +/- 0.69 0.060% * 0.2667% (0.57 0.02 0.02) = 0.000% QB LYS+ 32 - HA GLU- 60 8.91 +/- 0.44 0.048% * 0.2314% (0.50 0.02 0.02) = 0.000% HB VAL 82 - HA GLU- 60 9.92 +/- 1.43 0.036% * 0.2314% (0.50 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 60 14.63 +/- 0.51 0.002% * 0.3021% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 60 16.36 +/- 0.39 0.001% * 0.4388% (0.94 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 60 17.58 +/- 1.49 0.001% * 0.3673% (0.79 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 18.95 +/- 1.39 0.001% * 0.2490% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 60 19.60 +/- 0.57 0.000% * 0.1500% (0.32 0.02 0.02) = 0.000% T QB GLU- 101 - HA GLU- 60 23.72 +/- 2.03 0.000% * 0.1972% (0.42 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 4.0, residual support = 75.8: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 4.00 75.84) = 100.000% kept Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 4.0, residual support = 75.8: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 94.789% * 95.8550% (0.57 4.00 75.84) = 99.991% kept HG3 GLN 49 - HG2 GLU- 60 3.46 +/- 0.92 5.205% * 0.1649% (0.20 0.02 7.91) = 0.009% HG3 MET 46 - HG2 GLU- 60 10.66 +/- 0.74 0.002% * 0.4337% (0.51 0.02 0.02) = 0.000% HB ILE 79 - HG2 GLU- 60 10.82 +/- 0.63 0.002% * 0.4337% (0.51 0.02 0.02) = 0.000% QG MET 96 - HG2 GLU- 60 13.80 +/- 1.56 0.001% * 0.2544% (0.30 0.02 0.02) = 0.000% QB MET 18 - HG2 GLU- 60 14.71 +/- 0.63 0.000% * 0.3695% (0.44 0.02 0.02) = 0.000% HB ILE 9 - HG2 GLU- 60 15.26 +/- 0.74 0.000% * 0.3322% (0.39 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 16.96 +/- 2.10 0.000% * 0.2933% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 16.48 +/- 0.81 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 19.32 +/- 2.27 0.000% * 0.4337% (0.51 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 16.05 +/- 0.81 0.000% * 0.1492% (0.18 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 20.15 +/- 0.82 0.000% * 0.1988% (0.24 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 25.99 +/- 2.66 0.000% * 0.2738% (0.32 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 58.96 +/- 9.16 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.86, 2.34, 37.01 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 4.42, residual support = 75.8: O T QB GLU- 60 - HG2 GLU- 60 2.34 +/- 0.10 99.507% * 97.0890% (0.55 4.42 75.84) = 99.999% kept HB VAL 82 - HG2 GLU- 60 8.22 +/- 1.69 0.131% * 0.3127% (0.39 0.02 0.02) = 0.000% QB GLU- 89 - HG2 GLU- 60 6.90 +/- 0.77 0.193% * 0.2041% (0.26 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 GLU- 60 8.10 +/- 0.63 0.069% * 0.3127% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 GLU- 60 9.18 +/- 0.40 0.031% * 0.4463% (0.56 0.02 0.64) = 0.000% HB2 LEU 50 - HG2 GLU- 60 8.21 +/- 0.53 0.063% * 0.0797% (0.10 0.02 0.02) = 0.000% HB VAL 39 - HG2 GLU- 60 13.17 +/- 0.62 0.003% * 0.2395% (0.30 0.02 0.02) = 0.000% QB GLU- 98 - HG2 GLU- 60 16.91 +/- 1.49 0.001% * 0.3127% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 GLU- 60 18.15 +/- 0.52 0.000% * 0.4307% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 19.12 +/- 1.47 0.000% * 0.3306% (0.42 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 60 21.36 +/- 0.70 0.000% * 0.1014% (0.13 0.02 0.02) = 0.000% T QB GLU- 101 - HG2 GLU- 60 22.98 +/- 2.04 0.000% * 0.1405% (0.18 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.87, 2.02, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.514, support = 4.42, residual support = 75.8: O QB GLU- 60 - HG3 GLU- 60 2.44 +/- 0.09 99.678% * 97.1718% (0.51 4.42 75.84) = 99.999% kept QB LYS+ 32 - HG3 GLU- 60 7.72 +/- 0.51 0.117% * 0.2314% (0.27 0.02 0.02) = 0.000% QB GLU- 89 - HG3 GLU- 60 7.97 +/- 0.65 0.095% * 0.2667% (0.31 0.02 0.02) = 0.000% HB VAL 82 - HG3 GLU- 60 9.31 +/- 1.60 0.067% * 0.2314% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 GLU- 60 9.34 +/- 0.46 0.036% * 0.3944% (0.46 0.02 0.64) = 0.000% HB VAL 39 - HG3 GLU- 60 13.60 +/- 0.46 0.004% * 0.3021% (0.35 0.02 0.02) = 0.000% QB GLU- 98 - HG3 GLU- 60 15.77 +/- 1.37 0.002% * 0.3673% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 GLU- 60 17.23 +/- 0.63 0.001% * 0.4388% (0.51 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 GLU- 60 20.18 +/- 1.35 0.000% * 0.2490% (0.29 0.02 0.02) = 0.000% QB GLU- 101 - HG3 GLU- 60 21.96 +/- 1.92 0.000% * 0.1972% (0.23 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLU- 60 20.73 +/- 0.70 0.000% * 0.1500% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 4.0, residual support = 75.8: O T HA GLU- 60 - HG3 GLU- 60 2.70 +/- 0.25 100.000% *100.0000% (0.50 4.00 75.84) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 75.8: O T HA GLU- 60 - HG2 GLU- 60 2.59 +/- 0.35 100.000% *100.0000% (0.56 4.00 75.84) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) kept Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.42, residual support = 75.8: O T HG2 GLU- 60 - QB GLU- 60 2.34 +/- 0.10 100.000% * 99.8719% (0.92 4.42 75.84) = 100.000% kept T HG2 GLU- 60 - QB GLU- 101 22.98 +/- 2.04 0.000% * 0.1281% (0.26 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.89, residual support = 43.9: O T QG2 THR 10 - HA THR 10 2.67 +/- 0.09 99.493% * 98.0291% (0.79 3.89 43.88) = 99.998% kept QG1 VAL 38 - HA THR 10 6.95 +/- 0.77 0.437% * 0.4771% (0.74 0.02 0.02) = 0.002% QG1 VAL 43 - HA THR 10 11.78 +/- 1.74 0.024% * 0.4375% (0.68 0.02 0.02) = 0.000% T QG2 THR 41 - HA THR 10 9.84 +/- 0.36 0.041% * 0.0998% (0.16 0.02 0.02) = 0.000% QG2 THR 62 - HA THR 10 14.04 +/- 0.41 0.005% * 0.4523% (0.70 0.02 0.02) = 0.000% QG2 THR 106 - HA THR 10 35.15 +/- 6.83 0.000% * 0.5043% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 2.45, residual support = 43.9: O T HB THR 10 - HA THR 10 3.02 +/- 0.03 99.924% * 97.6283% (0.78 2.45 43.88) = 100.000% kept HA LYS+ 20 - HA THR 10 10.56 +/- 0.41 0.056% * 0.3914% (0.38 0.02 0.02) = 0.000% HA SER 45 - HA THR 10 16.20 +/- 0.20 0.004% * 0.4231% (0.41 0.02 0.02) = 0.000% HA THR 41 - HA THR 10 14.02 +/- 0.57 0.010% * 0.1408% (0.14 0.02 0.02) = 0.000% HA PHE 91 - HA THR 10 17.57 +/- 1.24 0.003% * 0.4553% (0.44 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 18.61 +/- 0.30 0.002% * 0.2005% (0.20 0.02 0.02) = 0.000% HA TYR 100 - HA THR 10 29.57 +/- 2.90 0.000% * 0.7607% (0.74 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.55, 4.55, 29.90 ppm): 1 diagonal assignment: * HB THR 10 - HB THR 10 (1.00) kept Peak 916 (1.01, 4.55, 29.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 43.9: O T QG2 THR 10 - HB THR 10 2.15 +/- 0.02 99.956% * 97.6674% (1.00 3.27 43.88) = 100.000% kept QG1 VAL 38 - HB THR 10 8.46 +/- 0.58 0.030% * 0.5646% (0.95 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 10 12.29 +/- 1.77 0.005% * 0.5177% (0.87 0.02 0.02) = 0.000% QG2 THR 62 - HB THR 10 12.55 +/- 0.39 0.003% * 0.5353% (0.90 0.02 0.02) = 0.000% T QG2 THR 41 - HB THR 10 10.87 +/- 0.35 0.006% * 0.1181% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HB THR 10 35.64 +/- 6.49 0.000% * 0.5969% (1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.50, 4.50, 30.87 ppm): 1 diagonal assignment: * HB THR 11 - HB THR 11 (0.53) kept Peak 918 (5.12, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.9, residual support = 37.8: O T HA THR 11 - HB THR 11 2.31 +/- 0.02 99.880% * 99.3305% (0.73 3.90 37.82) = 99.999% kept HA MET 46 - HB THR 11 7.14 +/- 0.30 0.119% * 0.4413% (0.63 0.02 0.02) = 0.001% HA PHE 51 - HB THR 11 14.69 +/- 0.36 0.002% * 0.2281% (0.33 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 919 (1.10, 4.50, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.713, support = 3.44, residual support = 37.5: O T QG2 THR 11 - HB THR 11 2.17 +/- 0.00 95.446% * 40.1637% (0.72 3.47 37.82) = 99.130% kept QG2 THR 10 - HB THR 11 5.17 +/- 0.29 0.565% * 59.1191% (0.67 5.49 40.45) = 0.864% T QG2 THR 14 - HB THR 11 4.08 +/- 1.02 3.966% * 0.0521% (0.16 0.02 21.63) = 0.005% T HG3 LYS+ 20 - HB THR 11 11.25 +/- 0.30 0.005% * 0.2212% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 11 11.67 +/- 0.70 0.004% * 0.2257% (0.70 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HB THR 11 11.70 +/- 0.32 0.004% * 0.0878% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 11 10.29 +/- 0.86 0.009% * 0.0361% (0.11 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 11 18.20 +/- 0.68 0.000% * 0.0361% (0.11 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 11 23.24 +/- 0.80 0.000% * 0.0583% (0.18 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.524, support = 3.9, residual support = 37.8: O T HB THR 11 - HA THR 11 2.31 +/- 0.02 99.703% * 95.1255% (0.52 3.90 37.82) = 99.998% kept HA ALA 13 - HA THR 11 6.56 +/- 0.13 0.192% * 0.5912% (0.64 0.02 15.46) = 0.001% HA THR 14 - HA THR 11 7.47 +/- 0.21 0.088% * 0.8306% (0.89 0.02 21.63) = 0.001% HA ASP- 90 - HA THR 11 12.45 +/- 0.73 0.004% * 0.8587% (0.92 0.02 0.02) = 0.000% HA THR 62 - HA THR 11 14.49 +/- 0.47 0.002% * 0.8141% (0.87 0.02 0.02) = 0.000% HA THR 41 - HA THR 11 11.25 +/- 0.52 0.008% * 0.1703% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HA THR 11 15.64 +/- 0.82 0.001% * 0.6250% (0.67 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 11 14.21 +/- 0.50 0.002% * 0.2656% (0.29 0.02 0.02) = 0.000% HA MET 96 - HA THR 11 21.17 +/- 1.80 0.000% * 0.7189% (0.77 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.892, support = 4.17, residual support = 38.8: O T QG2 THR 11 - HA THR 11 2.87 +/- 0.05 66.779% * 38.6439% (0.92 3.31 37.82) = 62.354% kept QG2 THR 10 - HA THR 11 3.39 +/- 0.25 25.689% * 60.6342% (0.85 5.59 40.45) = 37.636% kept QG2 THR 14 - HA THR 11 4.54 +/- 1.11 7.383% * 0.0524% (0.21 0.02 21.63) = 0.009% HG3 ARG+ 78 - HA THR 11 8.52 +/- 0.84 0.107% * 0.0363% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 11 11.72 +/- 0.30 0.015% * 0.2227% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 11 12.08 +/- 0.81 0.013% * 0.2272% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 11 11.95 +/- 0.37 0.013% * 0.0884% (0.35 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 17.70 +/- 0.57 0.001% * 0.0363% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 23.09 +/- 0.91 0.000% * 0.0587% (0.23 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 923 (1.10, 1.10, 62.58 ppm): 1 diagonal assignment: * QG2 THR 11 - QG2 THR 11 (1.00) kept Peak 924 (5.12, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 37.8: O T HA THR 11 - QG2 THR 11 2.87 +/- 0.05 99.659% * 99.2118% (1.00 3.31 37.82) = 99.998% kept HA MET 46 - QG2 THR 11 7.47 +/- 0.19 0.323% * 0.5196% (0.87 0.02 0.02) = 0.002% HA PHE 51 - QG2 THR 11 12.08 +/- 0.32 0.018% * 0.2686% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.02, 1.02, 22.78 ppm): 1 diagonal assignment: * QG2 THR 10 - QG2 THR 10 (0.19) kept Peak 926 (4.50, 4.50, 60.31 ppm): 2 diagonal assignments: * HA THR 14 - HA THR 14 (0.83) kept HA THR 41 - HA THR 41 (0.02) kept Peak 927 (4.16, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.45, residual support = 43.9: O T HB THR 14 - HA THR 14 2.42 +/- 0.25 99.475% * 96.3075% (0.80 3.45 43.91) = 100.000% kept HA LEU 37 - HA THR 41 6.49 +/- 0.57 0.382% * 0.0585% (0.08 0.02 0.15) = 0.000% HA LEU 37 - HA THR 14 12.99 +/- 0.64 0.005% * 0.5287% (0.76 0.02 0.02) = 0.000% HA VAL 84 - HA THR 41 9.90 +/- 0.69 0.028% * 0.0652% (0.09 0.02 3.99) = 0.000% HA VAL 84 - HA THR 14 14.26 +/- 0.32 0.003% * 0.5895% (0.84 0.02 0.02) = 0.000% HA THR 85 - HA THR 41 8.75 +/- 1.35 0.094% * 0.0129% (0.02 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 14 15.84 +/- 0.52 0.001% * 0.5287% (0.76 0.02 0.02) = 0.000% T HB THR 14 - HA THR 41 11.97 +/- 1.06 0.009% * 0.0617% (0.09 0.02 0.02) = 0.000% HA THR 85 - HA THR 14 16.59 +/- 0.87 0.001% * 0.1167% (0.17 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 41 15.42 +/- 1.12 0.002% * 0.0585% (0.08 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 41 20.43 +/- 3.01 0.000% * 0.0646% (0.09 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 14 30.14 +/- 2.48 0.000% * 0.5843% (0.84 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 25.80 +/- 0.40 0.000% * 0.1313% (0.19 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 62.37 +/-15.20 0.000% * 0.2213% (0.32 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 70.33 +/-15.99 0.000% * 0.5689% (0.81 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 41 25.94 +/- 0.46 0.000% * 0.0145% (0.02 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 41 55.35 +/-12.18 0.000% * 0.0245% (0.03 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 41 63.94 +/-12.55 0.000% * 0.0629% (0.09 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.12, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.64, residual support = 43.9: O T QG2 THR 14 - HA THR 14 2.96 +/- 0.33 95.764% * 96.3079% (0.80 3.64 43.91) = 99.987% kept T QG2 THR 11 - HA THR 14 5.49 +/- 0.20 2.710% * 0.2510% (0.38 0.02 21.63) = 0.007% QG2 THR 10 - HA THR 14 7.00 +/- 0.88 1.076% * 0.4926% (0.74 0.02 3.03) = 0.006% T QG2 THR 14 - HA THR 41 9.36 +/- 0.89 0.141% * 0.0586% (0.09 0.02 0.02) = 0.000% T QG2 THR 11 - HA THR 41 8.36 +/- 0.43 0.235% * 0.0278% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 14 13.53 +/- 0.73 0.013% * 0.4857% (0.73 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 14 13.78 +/- 0.52 0.011% * 0.3170% (0.48 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 14 15.47 +/- 0.47 0.006% * 0.5599% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 41 12.84 +/- 0.50 0.017% * 0.0545% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 18.54 +/- 0.69 0.002% * 0.1396% (0.21 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 41 16.41 +/- 0.37 0.004% * 0.0619% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 41 13.36 +/- 0.33 0.013% * 0.0154% (0.02 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 14 23.83 +/- 0.63 0.000% * 0.4857% (0.73 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 41 15.84 +/- 0.35 0.005% * 0.0350% (0.05 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 14 26.81 +/- 1.12 0.000% * 0.5403% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 41 18.85 +/- 0.84 0.002% * 0.0537% (0.08 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 41 22.81 +/- 0.57 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 41 26.41 +/- 0.71 0.000% * 0.0597% (0.09 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.02 A, kept. Peak 929 (4.17, 4.17, 29.57 ppm): 1 diagonal assignment: * HB THR 14 - HB THR 14 (0.98) kept Peak 930 (1.12, 4.17, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.39, residual support = 43.9: O T QG2 THR 14 - HB THR 14 2.17 +/- 0.00 96.318% * 97.2620% (0.94 4.39 43.91) = 99.991% kept QG2 THR 11 - HB THR 14 4.26 +/- 0.56 3.470% * 0.2101% (0.44 0.02 21.63) = 0.008% QG2 THR 10 - HB THR 14 6.66 +/- 0.96 0.203% * 0.4123% (0.87 0.02 3.03) = 0.001% HG3 LYS+ 20 - HB THR 14 11.59 +/- 0.62 0.004% * 0.2653% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 14 12.64 +/- 0.89 0.003% * 0.4064% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 14 13.40 +/- 0.62 0.002% * 0.4686% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 14 17.33 +/- 0.74 0.000% * 0.1168% (0.25 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 14 22.24 +/- 0.86 0.000% * 0.4064% (0.86 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 14 25.15 +/- 1.19 0.000% * 0.4522% (0.96 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.50, 4.17, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.971, support = 3.45, residual support = 43.9: O T HA THR 14 - HB THR 14 2.42 +/- 0.25 98.770% * 96.8784% (0.97 3.45 43.91) = 99.995% kept HB THR 11 - HB THR 14 6.41 +/- 0.49 0.657% * 0.3471% (0.60 0.02 21.63) = 0.002% HA ALA 13 - HB THR 14 5.91 +/- 0.21 0.561% * 0.3702% (0.64 0.02 46.36) = 0.002% T HA THR 41 - HB THR 14 11.97 +/- 1.06 0.009% * 0.1274% (0.22 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 14 17.93 +/- 0.65 0.001% * 0.5673% (0.98 0.02 0.02) = 0.000% HA THR 62 - HB THR 14 20.94 +/- 0.60 0.000% * 0.5283% (0.91 0.02 0.02) = 0.000% HA ASP- 93 - HB THR 14 21.96 +/- 1.13 0.000% * 0.4374% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 14 18.70 +/- 0.77 0.001% * 0.1591% (0.28 0.02 0.02) = 0.000% HA MET 96 - HB THR 14 26.59 +/- 2.25 0.000% * 0.4964% (0.86 0.02 0.02) = 0.000% HA PRO 23 - HB THR 14 23.16 +/- 0.61 0.000% * 0.0883% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 932 (1.12, 1.12, 63.22 ppm): 2 diagonal assignments: QG2 THR 2 - QG2 THR 2 (1.00) kept * QG2 THR 14 - QG2 THR 14 (0.98) kept Peak 933 (4.50, 1.12, 63.22 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 3.5, residual support = 41.8: O T HA THR 14 - QG2 THR 14 2.96 +/- 0.33 70.318% * 47.2985% (0.97 3.64 43.91) = 84.609% kept T HB THR 11 - QG2 THR 14 4.08 +/- 1.02 22.505% * 17.6278% (0.60 2.19 21.63) = 10.092% kept HA ALA 13 - QG2 THR 14 4.58 +/- 0.49 6.460% * 32.2400% (0.64 3.76 46.36) = 5.298% kept HA PRO 23 - QG2 THR 2 6.76 +/- 0.50 0.595% * 0.0412% (0.15 0.02 0.02) = 0.001% T HA THR 41 - QG2 THR 14 9.36 +/- 0.89 0.095% * 0.0591% (0.22 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 14 13.88 +/- 1.18 0.009% * 0.2630% (0.98 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 14 16.12 +/- 1.09 0.003% * 0.2450% (0.91 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 14 17.02 +/- 1.30 0.002% * 0.2028% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 14 14.47 +/- 1.10 0.007% * 0.0738% (0.28 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 14 20.91 +/- 2.15 0.001% * 0.2302% (0.86 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 2 20.51 +/- 1.03 0.001% * 0.2466% (0.92 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 2 22.15 +/- 1.64 0.000% * 0.2317% (0.87 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 14 18.37 +/- 1.09 0.001% * 0.0409% (0.15 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 2 24.00 +/- 1.11 0.000% * 0.2042% (0.76 0.02 0.02) = 0.000% T HB THR 11 - QG2 THR 2 23.24 +/- 0.80 0.000% * 0.1620% (0.61 0.02 0.02) = 0.000% T HA THR 14 - QG2 THR 2 26.81 +/- 1.12 0.000% * 0.2619% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 2 22.96 +/- 1.00 0.000% * 0.0743% (0.28 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 2 28.85 +/- 1.25 0.000% * 0.2648% (0.99 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 2 27.92 +/- 0.90 0.000% * 0.1728% (0.65 0.02 0.02) = 0.000% T HA THR 41 - QG2 THR 2 26.41 +/- 0.71 0.000% * 0.0595% (0.22 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.05 A, kept. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 2.51, residual support = 27.7: O T HB THR 42 - HA THR 42 2.81 +/- 0.13 99.968% * 96.0058% (0.82 2.51 27.72) = 100.000% kept HA ASP- 30 - HA THR 42 11.01 +/- 0.41 0.029% * 0.2133% (0.23 0.02 0.02) = 0.000% HA SER 103 - HA THR 42 22.85 +/- 5.42 0.002% * 0.6654% (0.71 0.02 0.02) = 0.000% HA1 GLY 59 - HA THR 42 21.66 +/- 0.41 0.000% * 0.6879% (0.74 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 25.04 +/- 0.58 0.000% * 0.6654% (0.71 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 32.33 +/- 8.03 0.000% * 0.6407% (0.68 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 24.88 +/- 0.38 0.000% * 0.2616% (0.28 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 22.91 +/- 0.40 0.000% * 0.1343% (0.14 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 47.72 +/- 9.77 0.000% * 0.7256% (0.78 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 2.96, residual support = 27.7: O T QG2 THR 42 - HA THR 42 2.19 +/- 0.08 99.990% * 97.5132% (0.79 2.96 27.72) = 100.000% kept HG13 ILE 48 - HA THR 42 10.64 +/- 0.41 0.008% * 0.6819% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 42 13.84 +/- 0.46 0.002% * 0.4917% (0.59 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 42 21.86 +/- 0.58 0.000% * 0.3064% (0.37 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 35.12 +/- 8.26 0.000% * 0.1900% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 26.80 +/- 0.76 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 56.84 +/- 9.67 0.000% * 0.6465% (0.78 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.42, 4.42, 29.57 ppm): 1 diagonal assignment: * HB THR 42 - HB THR 42 (0.96) kept Peak 938 (4.62, 4.42, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 2.51, residual support = 27.7: O T HA THR 42 - HB THR 42 2.81 +/- 0.13 99.998% * 98.6494% (0.97 2.51 27.72) = 100.000% kept HA ASP- 15 - HB THR 42 19.73 +/- 0.84 0.001% * 0.4174% (0.52 0.02 0.02) = 0.000% HA PRO 17 - HB THR 42 19.74 +/- 0.72 0.001% * 0.2978% (0.37 0.02 0.02) = 0.000% HA TRP 117 - HB THR 42 60.08 +/-10.55 0.000% * 0.6353% (0.78 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.18, 4.42, 29.57 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.51, residual support = 27.7: O T QG2 THR 42 - HB THR 42 2.17 +/- 0.01 99.992% * 97.7877% (0.98 3.51 27.72) = 100.000% kept HG13 ILE 48 - HB THR 42 10.81 +/- 0.66 0.007% * 0.5383% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 42 14.67 +/- 0.45 0.001% * 0.4059% (0.71 0.02 0.02) = 0.000% T HB3 LEU 57 - HB THR 42 21.82 +/- 0.66 0.000% * 0.3158% (0.55 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 42 35.46 +/- 8.16 0.000% * 0.2093% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 42 27.65 +/- 0.75 0.000% * 0.1902% (0.33 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 42 57.27 +/- 9.53 0.000% * 0.5528% (0.97 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 940 (1.18, 1.18, 63.55 ppm): 1 diagonal assignment: * QG2 THR 42 - QG2 THR 42 (1.00) kept Peak 941 (4.62, 1.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 27.7: O T HA THR 42 - QG2 THR 42 2.19 +/- 0.08 99.999% * 98.8744% (0.97 2.96 27.72) = 100.000% kept HA ASP- 15 - QG2 THR 42 17.15 +/- 0.52 0.000% * 0.3107% (0.45 0.02 0.02) = 0.000% HA PRO 17 - QG2 THR 42 17.15 +/- 0.44 0.000% * 0.2139% (0.31 0.02 0.02) = 0.000% HA TRP 117 - QG2 THR 42 49.14 +/- 8.70 0.000% * 0.6011% (0.87 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 3.29, residual support = 47.0: O T QG2 THR 62 - HA THR 62 2.69 +/- 0.02 99.926% * 98.2374% (0.97 3.29 47.03) = 100.000% kept QG1 VAL 43 - HA THR 62 9.49 +/- 0.87 0.064% * 0.2965% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 62 13.68 +/- 0.52 0.006% * 0.6090% (0.98 0.02 0.02) = 0.000% T QG1 VAL 38 - HA THR 62 14.52 +/- 0.69 0.004% * 0.3694% (0.60 0.02 0.02) = 0.000% T QG2 THR 106 - HA THR 62 29.95 +/- 4.40 0.000% * 0.4877% (0.79 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.31, residual support = 47.0: O T HB THR 62 - HA THR 62 2.36 +/- 0.01 99.677% * 97.7551% (0.91 3.31 47.03) = 99.999% kept HA GLU- 94 - HA THR 62 6.65 +/- 0.86 0.259% * 0.1973% (0.30 0.02 0.02) = 0.001% HA LEU 71 - HA THR 62 9.36 +/- 0.22 0.026% * 0.4392% (0.68 0.02 2.69) = 0.000% HB2 SER 27 - HA THR 62 9.13 +/- 0.52 0.032% * 0.1265% (0.19 0.02 0.02) = 0.000% HA LEU 35 - HA THR 62 13.90 +/- 0.67 0.003% * 0.6337% (0.98 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 13.78 +/- 0.56 0.003% * 0.1973% (0.30 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 42.40 +/- 5.65 0.000% * 0.2629% (0.40 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 47.74 +/- 7.24 0.000% * 0.3878% (0.60 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 945 (4.27, 4.27, 29.57 ppm): 1 diagonal assignment: * HB THR 62 - HB THR 62 (1.00) kept Peak 946 (1.02, 4.27, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.75, residual support = 47.0: O T QG2 THR 62 - HB THR 62 2.14 +/- 0.00 99.991% * 97.9005% (0.98 2.75 47.03) = 100.000% kept QG1 VAL 43 - HB THR 62 10.86 +/- 0.97 0.007% * 0.3531% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 62 14.55 +/- 0.59 0.001% * 0.7254% (1.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HB THR 62 16.13 +/- 0.80 0.001% * 0.4400% (0.61 0.02 0.02) = 0.000% T QG2 THR 106 - HB THR 62 30.68 +/- 4.36 0.000% * 0.5809% (0.80 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 947 (4.49, 4.27, 29.57 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 3.31, residual support = 47.0: O T HA THR 62 - HB THR 62 2.36 +/- 0.01 79.738% * 97.2388% (1.00 3.31 47.03) = 99.919% kept HA ASP- 93 - HB THR 62 3.52 +/- 1.02 20.215% * 0.3089% (0.53 0.02 0.02) = 0.080% HA MET 96 - HB THR 62 9.65 +/- 0.76 0.020% * 0.3798% (0.65 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 62 9.90 +/- 1.10 0.018% * 0.2858% (0.49 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 62 11.23 +/- 1.10 0.008% * 0.5666% (0.97 0.02 0.02) = 0.000% HB THR 11 - HB THR 62 15.86 +/- 0.70 0.001% * 0.2204% (0.38 0.02 0.02) = 0.000% HA ALA 13 - HB THR 62 20.05 +/- 0.69 0.000% * 0.5093% (0.87 0.02 0.02) = 0.000% HA THR 14 - HB THR 62 22.68 +/- 0.64 0.000% * 0.4904% (0.84 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 948 (1.02, 1.02, 63.22 ppm): 3 diagonal assignments: * QG2 THR 62 - QG2 THR 62 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.80) kept QG1 VAL 38 - QG1 VAL 38 (0.53) kept Peak 949 (4.27, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.877, support = 2.67, residual support = 45.6: O T HB THR 62 - QG2 THR 62 2.14 +/- 0.00 82.156% * 60.6209% (0.90 2.75 47.03) = 89.154% kept HA LEU 35 - QG1 VAL 38 2.89 +/- 0.41 17.560% * 34.4997% (0.71 1.97 33.40) = 10.845% kept HA LYS+ 109 - QG2 THR 106 6.96 +/- 1.39 0.135% * 0.1653% (0.34 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 62 6.67 +/- 0.56 0.100% * 0.1675% (0.34 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 62 8.11 +/- 0.35 0.029% * 0.3565% (0.73 0.02 2.69) = 0.000% HA THR 111 - QG2 THR 106 12.01 +/- 1.57 0.004% * 0.2493% (0.51 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 62 12.79 +/- 0.54 0.002% * 0.4813% (0.98 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 62 9.96 +/- 0.35 0.008% * 0.0860% (0.18 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 62 13.55 +/- 0.30 0.001% * 0.1675% (0.34 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 38 12.99 +/- 0.34 0.002% * 0.1216% (0.25 0.02 0.02) = 0.000% T HB THR 62 - QG1 VAL 38 16.13 +/- 0.80 0.000% * 0.3198% (0.65 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 38 16.76 +/- 0.39 0.000% * 0.2589% (0.53 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 38 14.01 +/- 0.33 0.001% * 0.0624% (0.13 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 106 26.62 +/- 6.38 0.000% * 0.1502% (0.31 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 106 29.35 +/- 6.53 0.000% * 0.4316% (0.88 0.02 0.02) = 0.000% HA GLU- 94 - QG1 VAL 38 18.51 +/- 0.77 0.000% * 0.1216% (0.25 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 106 30.68 +/- 4.36 0.000% * 0.3949% (0.80 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 106 26.43 +/- 4.83 0.000% * 0.0771% (0.16 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 106 32.19 +/- 5.19 0.000% * 0.3198% (0.65 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 38 38.39 +/- 9.12 0.000% * 0.2019% (0.41 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 38 34.42 +/- 8.06 0.000% * 0.1338% (0.27 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 106 28.71 +/- 3.55 0.000% * 0.1502% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 62 37.35 +/- 4.81 0.000% * 0.1843% (0.38 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 62 41.71 +/- 6.18 0.000% * 0.2780% (0.57 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 950 (4.49, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.29, residual support = 47.0: O T HA THR 62 - QG2 THR 62 2.69 +/- 0.02 88.838% * 92.1802% (1.00 3.29 47.03) = 99.960% kept HA ASP- 93 - QG2 THR 62 4.28 +/- 0.88 10.581% * 0.2947% (0.53 0.02 0.02) = 0.038% HB THR 11 - QG1 VAL 38 6.99 +/- 0.32 0.299% * 0.1527% (0.27 0.02 0.99) = 0.001% HA ASP- 90 - QG2 THR 62 9.09 +/- 1.07 0.072% * 0.5406% (0.97 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 38 9.39 +/- 0.50 0.053% * 0.3398% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 62 9.37 +/- 0.76 0.057% * 0.2727% (0.49 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 62 9.85 +/- 0.60 0.041% * 0.3624% (0.65 0.02 0.02) = 0.000% HA ALA 13 - QG1 VAL 38 10.52 +/- 0.37 0.026% * 0.3529% (0.63 0.02 0.02) = 0.000% HA ASP- 44 - QG1 VAL 38 12.15 +/- 0.46 0.011% * 0.1980% (0.35 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 62 12.39 +/- 0.50 0.010% * 0.2103% (0.38 0.02 0.02) = 0.000% T HA THR 62 - QG1 VAL 38 14.52 +/- 0.69 0.004% * 0.4068% (0.73 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 62 15.92 +/- 0.53 0.002% * 0.4859% (0.87 0.02 0.02) = 0.000% HA ASP- 90 - QG1 VAL 38 16.17 +/- 0.82 0.002% * 0.3926% (0.70 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 62 17.94 +/- 0.46 0.001% * 0.4679% (0.84 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 38 16.21 +/- 0.51 0.002% * 0.2140% (0.38 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 38 17.78 +/- 1.81 0.001% * 0.2632% (0.47 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 106 26.24 +/- 5.53 0.000% * 0.2446% (0.44 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 106 33.45 +/- 6.83 0.000% * 0.4849% (0.87 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 106 35.25 +/- 8.04 0.000% * 0.4358% (0.78 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 106 25.52 +/- 2.94 0.000% * 0.3250% (0.58 0.02 0.02) = 0.000% T HA THR 62 - QG2 THR 106 29.95 +/- 4.40 0.000% * 0.5024% (0.90 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 106 36.42 +/- 7.93 0.000% * 0.4197% (0.75 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 106 29.91 +/- 4.73 0.000% * 0.2643% (0.47 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 106 32.84 +/- 6.96 0.000% * 0.1886% (0.34 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.22, 4.22, 28.28 ppm): 2 diagonal assignments: * HB THR 85 - HB THR 85 (1.00) kept HB THR 2 - HB THR 2 (0.70) kept Peak 955 (1.23, 4.22, 28.28 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 34.3: O T QG2 THR 85 - HB THR 85 2.16 +/- 0.01 99.998% * 98.5639% (1.00 3.71 34.28) = 100.000% kept QG2 THR 10 - HB THR 85 13.60 +/- 0.71 0.002% * 0.3227% (0.61 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 17.02 +/- 0.68 0.000% * 0.2182% (0.41 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 2 21.67 +/- 1.02 0.000% * 0.1823% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 23.25 +/- 0.57 0.000% * 0.2696% (0.51 0.02 0.02) = 0.000% T QG2 THR 85 - HB THR 2 29.10 +/- 0.76 0.000% * 0.4434% (0.84 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 956 (1.22, 1.22, 63.55 ppm): 1 diagonal assignment: * QG2 THR 85 - QG2 THR 85 (1.00) kept Peak 957 (4.42, 1.22, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 0.02, residual support = 0.02: HB THR 42 - QG2 THR 85 4.79 +/- 0.71 99.731% * 16.2342% (0.92 0.02 0.02) = 99.765% kept HA SER 103 - QG2 THR 85 22.23 +/- 5.72 0.130% * 17.5473% (1.00 0.02 0.02) = 0.141% HA1 GLY 59 - QG2 THR 85 17.91 +/- 0.53 0.055% * 11.3767% (0.65 0.02 0.02) = 0.039% HA TYR 107 - QG2 THR 85 30.27 +/- 7.74 0.026% * 17.4307% (0.99 0.02 0.02) = 0.027% HA GLN 56 - QG2 THR 85 20.22 +/- 0.83 0.026% * 10.6666% (0.61 0.02 0.02) = 0.017% HA TYR 77 - QG2 THR 85 20.76 +/- 0.64 0.021% * 6.6003% (0.37 0.02 0.02) = 0.008% HA ASP- 70 - QG2 THR 85 23.54 +/- 0.47 0.010% * 2.7135% (0.15 0.02 0.02) = 0.002% HA SER 113 - QG2 THR 85 42.79 +/- 9.18 0.001% * 17.4307% (0.99 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 12 structures by 0.63 A, eliminated. Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 2 diagonal assignments: * HB THR 2 - HB THR 2 (1.00) kept HB THR 85 - HB THR 85 (0.70) kept Peak 959 (1.14, 4.21, 28.28 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 2.26, residual support = 19.8: O T QG2 THR 2 - HB THR 2 2.16 +/- 0.02 99.990% * 90.5237% (0.76 2.26 19.78) = 100.000% kept T QG2 THR 14 - HB THR 85 12.16 +/- 1.52 0.004% * 0.7016% (0.67 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 2 13.14 +/- 0.59 0.002% * 0.9407% (0.90 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 13.60 +/- 0.71 0.002% * 0.7416% (0.71 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 2 15.08 +/- 1.11 0.001% * 0.2916% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 2 17.76 +/- 0.60 0.000% * 0.6362% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 85 19.39 +/- 1.19 0.000% * 0.7858% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 85 19.31 +/- 1.26 0.000% * 0.5314% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 2 23.67 +/- 1.22 0.000% * 0.9407% (0.90 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 23.25 +/- 0.57 0.000% * 0.8878% (0.85 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 85 22.85 +/- 0.69 0.000% * 0.7858% (0.75 0.02 0.02) = 0.000% T QG2 THR 14 - HB THR 2 24.99 +/- 1.06 0.000% * 0.8399% (0.80 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 85 27.74 +/- 0.69 0.000% * 0.6696% (0.64 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 85 28.46 +/- 1.08 0.000% * 0.2436% (0.23 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 2 39.10 +/-11.43 0.000% * 0.2616% (0.25 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 85 37.99 +/- 8.54 0.000% * 0.2185% (0.21 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 3.31, residual support = 19.8: O T QG2 THR 2 - HA THR 2 2.65 +/- 0.24 99.975% * 96.7544% (0.62 3.31 19.78) = 100.000% kept HB3 LEU 68 - HA THR 2 11.72 +/- 0.56 0.014% * 0.6285% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 15.76 +/- 0.27 0.003% * 0.5078% (0.54 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 14.23 +/- 1.00 0.005% * 0.0978% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 22.02 +/- 0.77 0.000% * 0.6285% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 21.80 +/- 0.20 0.000% * 0.5440% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 17.87 +/- 0.38 0.001% * 0.1412% (0.15 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 23.41 +/- 1.05 0.000% * 0.5999% (0.63 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.06 +/- 0.22 0.000% * 0.0978% (0.10 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 2.29, residual support = 19.0: O T QG2 THR 106 - HA THR 106 2.47 +/- 0.08 99.999% * 96.7353% (0.96 2.29 19.03) = 100.000% kept QG1 VAL 43 - HA THR 106 25.00 +/- 5.51 0.000% * 0.7071% (0.80 0.02 0.02) = 0.000% T QG1 VAL 38 - HA THR 106 29.23 +/- 6.26 0.000% * 0.7815% (0.89 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 106 28.30 +/- 6.62 0.000% * 0.1483% (0.17 0.02 0.02) = 0.000% T QG2 THR 62 - HA THR 106 30.99 +/- 3.55 0.000% * 0.7815% (0.89 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 106 35.67 +/- 5.70 0.000% * 0.8463% (0.96 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.06, 4.06, 28.28 ppm): 1 diagonal assignment: * HB THR 106 - HB THR 106 (1.00) kept Peak 966 (1.01, 4.06, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 2.1, residual support = 19.0: O T QG2 THR 106 - HB THR 106 2.17 +/- 0.01 99.999% * 96.3094% (0.99 2.10 19.03) = 100.000% kept QG1 VAL 43 - HB THR 106 24.88 +/- 6.22 0.000% * 0.8544% (0.92 0.02 0.02) = 0.000% T QG1 VAL 38 - HB THR 106 29.12 +/- 6.85 0.000% * 0.9073% (0.98 0.02 0.02) = 0.000% QG2 THR 41 - HB THR 106 28.16 +/- 7.16 0.000% * 0.2308% (0.25 0.02 0.02) = 0.000% T QG2 THR 62 - HB THR 106 30.85 +/- 4.32 0.000% * 0.7731% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 106 35.52 +/- 6.30 0.000% * 0.9249% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 970 (4.28, 4.28, 62.25 ppm): 1 diagonal assignment: * HA THR 111 - HA THR 111 (0.88) kept Peak 971 (1.16, 4.28, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 1.27, residual support = 2.54: O QG2 THR 111 - HA THR 111 2.92 +/- 0.41 99.999% * 94.2346% (0.81 1.27 2.54) = 100.000% kept QG LYS+ 118 - HA THR 111 21.23 +/- 0.67 0.001% * 0.4014% (0.22 0.02 0.02) = 0.000% T QG2 THR 10 - HA THR 111 44.86 +/- 9.06 0.000% * 1.2876% (0.70 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 35.12 +/- 7.92 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 111 42.49 +/-10.11 0.000% * 0.2484% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 54.26 +/-10.58 0.000% * 1.5227% (0.83 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 48.19 +/- 9.72 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 111 57.50 +/- 9.52 0.000% * 1.2302% (0.67 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 54.05 +/-10.38 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.01, 1.01, 63.22 ppm): 3 diagonal assignments: * QG2 THR 106 - QG2 THR 106 (1.00) kept QG1 VAL 38 - QG1 VAL 38 (0.89) kept QG2 THR 62 - QG2 THR 62 (0.80) kept Peak 976 (4.07, 1.01, 63.22 ppm): 21 chemical-shift based assignments, quality = 0.814, support = 2.13, residual support = 19.0: O T HB THR 106 - QG2 THR 106 2.17 +/- 0.01 68.619% * 69.1229% (0.90 2.10 19.03) = 86.634% kept O T HA THR 106 - QG2 THR 106 2.47 +/- 0.08 31.301% * 23.3776% (0.28 2.29 19.03) = 13.365% kept HA1 GLY 40 - QG1 VAL 38 6.94 +/- 0.15 0.064% * 0.3932% (0.54 0.02 10.64) = 0.000% HB2 SER 45 - QG2 THR 62 11.18 +/- 0.69 0.004% * 0.6570% (0.89 0.02 0.02) = 0.000% HB2 SER 45 - QG1 VAL 38 12.25 +/- 0.41 0.002% * 0.6930% (0.94 0.02 0.02) = 0.000% HD2 PRO 23 - QG1 VAL 38 10.44 +/- 0.33 0.006% * 0.1072% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 62 14.48 +/- 0.22 0.001% * 0.5500% (0.75 0.02 0.02) = 0.000% HA1 GLY 25 - QG1 VAL 38 16.08 +/- 0.32 0.000% * 0.5801% (0.79 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 106 28.39 +/- 7.38 0.002% * 0.1133% (0.15 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 62 16.85 +/- 0.56 0.000% * 0.3728% (0.51 0.02 0.02) = 0.000% HB2 SER 45 - QG2 THR 106 28.09 +/- 7.10 0.000% * 0.7326% (1.00 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 106 29.61 +/- 7.99 0.000% * 0.4157% (0.57 0.02 0.02) = 0.000% T HB THR 106 - QG1 VAL 38 29.12 +/- 6.85 0.000% * 0.6229% (0.85 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 106 28.65 +/- 7.02 0.000% * 0.6133% (0.84 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 62 15.81 +/- 0.37 0.000% * 0.1016% (0.14 0.02 0.02) = 0.000% T HA THR 106 - QG1 VAL 38 29.23 +/- 6.26 0.000% * 0.1931% (0.26 0.02 0.02) = 0.000% T HB THR 106 - QG2 THR 62 30.85 +/- 4.32 0.000% * 0.5905% (0.80 0.02 0.02) = 0.000% T HA THR 106 - QG2 THR 62 30.99 +/- 3.55 0.000% * 0.1831% (0.25 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 106 35.60 +/- 1.97 0.000% * 0.2041% (0.28 0.02 0.02) = 0.000% HA LYS+ 120 - QG1 VAL 38 58.63 +/-11.20 0.000% * 0.1931% (0.26 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 62 62.13 +/- 9.78 0.000% * 0.1831% (0.25 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 977 (1.14, 1.14, 63.22 ppm): 2 diagonal assignments: QG2 THR 14 - QG2 THR 14 (0.64) kept * QG2 THR 2 - QG2 THR 2 (0.58) kept Peak 978 (4.20, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.492, support = 3.09, residual support = 25.1: O T HB THR 2 - QG2 THR 2 2.16 +/- 0.02 43.552% * 24.5642% (0.46 2.26 19.78) = 43.672% kept O T HA THR 2 - QG2 THR 2 2.65 +/- 0.24 14.257% * 59.1470% (0.76 3.31 19.78) = 34.424% kept O T HB THR 14 - QG2 THR 14 2.17 +/- 0.00 42.175% * 12.7231% (0.12 4.39 43.91) = 21.905% kept HA LEU 37 - QG2 THR 14 9.01 +/- 0.67 0.009% * 0.0744% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 2 13.44 +/- 1.53 0.001% * 0.3586% (0.76 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 14 13.18 +/- 1.01 0.001% * 0.3370% (0.72 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 14 12.16 +/- 1.52 0.002% * 0.1045% (0.22 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 14 15.28 +/- 1.02 0.000% * 0.3758% (0.80 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 14 12.95 +/- 0.96 0.001% * 0.0744% (0.16 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 14 17.40 +/- 1.33 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% T HA THR 2 - QG2 THR 14 23.41 +/- 1.05 0.000% * 0.3749% (0.80 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 14 23.75 +/- 3.07 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 2 24.01 +/- 3.06 0.000% * 0.2175% (0.46 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 14 24.99 +/- 1.06 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 2 22.32 +/- 0.75 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 2 27.19 +/- 1.11 0.000% * 0.2175% (0.46 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 2 29.19 +/- 0.54 0.000% * 0.3216% (0.69 0.02 0.02) = 0.000% T HB THR 14 - QG2 THR 2 25.15 +/- 1.19 0.000% * 0.0553% (0.12 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 2 27.74 +/- 0.69 0.000% * 0.0997% (0.21 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 2 29.33 +/- 0.94 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 2 50.07 +/-13.03 0.000% * 0.0628% (0.13 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 14 52.84 +/-11.78 0.000% * 0.0658% (0.14 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.29, 1.14, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.339, support = 0.0195, residual support = 0.0195: HA VAL 82 - QG2 THR 14 6.31 +/- 1.17 73.264% * 4.7943% (0.33 0.02 0.02) = 69.273% kept HA LEU 35 - QG2 THR 14 7.65 +/- 1.02 25.436% * 5.6764% (0.39 0.02 0.02) = 28.475% kept HB2 SER 27 - QG2 THR 2 14.77 +/- 1.25 0.611% * 9.9817% (0.69 0.02 0.02) = 1.203% HB THR 62 - QG2 THR 14 17.14 +/- 1.10 0.207% * 7.5440% (0.52 0.02 0.02) = 0.309% HB2 SER 27 - QG2 THR 14 18.58 +/- 1.15 0.127% * 10.4586% (0.72 0.02 0.02) = 0.263% HA LEU 35 - QG2 THR 2 18.63 +/- 0.87 0.186% * 5.4176% (0.37 0.02 0.02) = 0.198% HB THR 62 - QG2 THR 2 22.20 +/- 1.03 0.057% * 7.2001% (0.49 0.02 0.02) = 0.081% T HA THR 111 - QG2 THR 14 42.49 +/-10.11 0.034% * 11.0315% (0.76 0.02 0.02) = 0.075% HA LYS+ 109 - QG2 THR 14 38.79 +/- 8.72 0.021% * 11.6617% (0.80 0.02 0.02) = 0.049% HA VAL 82 - QG2 THR 2 24.06 +/- 0.89 0.037% * 4.5757% (0.31 0.02 0.02) = 0.033% HA LYS+ 109 - QG2 THR 2 36.03 +/-10.12 0.013% * 11.1300% (0.76 0.02 0.02) = 0.029% HA THR 111 - QG2 THR 2 39.76 +/-11.33 0.006% * 10.5285% (0.72 0.02 0.02) = 0.013% Distance limit 3.09 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept * HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept HB3 PHE 16 - HB3 PHE 16 (0.15) kept Peak 982 (2.91, 2.49, 40.25 ppm): 18 chemical-shift based assignments, quality = 0.476, support = 3.7, residual support = 34.2: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 49.960% * 56.0689% (0.50 4.00 25.99) = 57.871% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 49.960% * 40.8165% (0.44 3.30 45.43) = 42.129% kept HE3 LYS+ 33 - HB3 ASP- 30 6.57 +/- 0.51 0.020% * 0.1863% (0.33 0.02 15.50) = 0.000% HE2 LYS+ 33 - HB3 ASP- 30 6.11 +/- 1.14 0.050% * 0.0508% (0.09 0.02 15.50) = 0.000% T HB2 ASP- 70 - HB3 ASP- 63 7.90 +/- 0.52 0.007% * 0.2804% (0.50 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 63 10.88 +/- 0.42 0.001% * 0.2804% (0.50 0.02 0.02) = 0.000% T HB2 ASP- 63 - HB3 ASP- 30 11.46 +/- 0.57 0.001% * 0.2476% (0.44 0.02 0.02) = 0.000% T HB2 ASP- 70 - HB3 ASP- 30 12.69 +/- 0.47 0.000% * 0.2476% (0.44 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 12.53 +/- 0.61 0.000% * 0.2110% (0.38 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 14.83 +/- 1.09 0.000% * 0.2848% (0.51 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 13.35 +/- 0.65 0.000% * 0.0575% (0.10 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 17.28 +/- 1.18 0.000% * 0.2515% (0.45 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 13.75 +/- 1.04 0.000% * 0.0575% (0.10 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 21.85 +/- 0.47 0.000% * 0.2220% (0.40 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 23.74 +/- 0.64 0.000% * 0.2301% (0.41 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 63 27.22 +/- 0.60 0.000% * 0.2606% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 21.66 +/- 0.75 0.000% * 0.0508% (0.09 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 27.28 +/- 0.43 0.000% * 0.1960% (0.35 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.495, support = 3.7, residual support = 34.2: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 49.837% * 56.0825% (0.52 4.00 25.99) = 57.654% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 49.837% * 41.1908% (0.46 3.30 45.43) = 42.345% kept QB ASP- 15 - HB3 PHE 16 4.15 +/- 0.34 0.317% * 0.0558% (0.10 0.02 52.60) = 0.000% T HB3 ASP- 63 - HB2 ASP- 70 7.90 +/- 0.52 0.007% * 0.2804% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB2 ASP- 30 10.88 +/- 0.42 0.001% * 0.2804% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 63 11.46 +/- 0.57 0.001% * 0.2498% (0.46 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 70 12.69 +/- 0.47 0.000% * 0.2498% (0.46 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 63 19.47 +/- 1.27 0.000% * 0.0963% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 23.11 +/- 0.62 0.000% * 0.2342% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 22.68 +/- 0.52 0.000% * 0.1449% (0.27 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 22.98 +/- 0.37 0.000% * 0.1449% (0.27 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 25.13 +/- 0.56 0.000% * 0.2342% (0.43 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 22.73 +/- 1.13 0.000% * 0.0963% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 28.21 +/- 0.65 0.000% * 0.2342% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 26.33 +/- 0.35 0.000% * 0.1449% (0.27 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 23.74 +/- 0.64 0.000% * 0.0595% (0.11 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 26.14 +/- 1.46 0.000% * 0.0963% (0.18 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 22.24 +/- 1.41 0.000% * 0.0345% (0.06 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB3 PHE 16 27.22 +/- 0.60 0.000% * 0.0668% (0.12 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 23.85 +/- 0.87 0.000% * 0.0229% (0.04 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.39, 4.39, 57.40 ppm): 2 diagonal assignments: * HA ASP- 30 - HA ASP- 30 (0.92) kept HA ASP- 70 - HA ASP- 70 (0.67) kept Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.0572, support = 2.31, residual support = 38.6: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 100.000% * 94.4309% (0.06 2.31 38.56) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 54 26.32 +/- 0.72 0.000% * 2.0237% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 28.64 +/- 0.51 0.000% * 0.9033% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 39.97 +/- 2.62 0.000% * 2.6421% (0.19 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0635, support = 2.31, residual support = 38.6: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 100.000% * 95.1133% (0.06 2.31 38.56) = 100.000% kept HB3 ASP- 83 - HB2 ASP- 54 24.86 +/- 0.97 0.000% * 2.6143% (0.20 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 54 19.26 +/- 1.60 0.000% * 0.4115% (0.03 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 25.68 +/- 3.09 0.000% * 1.1958% (0.09 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 25.82 +/- 0.54 0.000% * 0.6651% (0.05 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.903, support = 3.45, residual support = 44.9: O T HB3 ASP- 6 - HA ASP- 6 2.99 +/- 0.06 94.314% * 60.5806% (0.92 3.43 44.80) = 97.327% kept T HB3 TYR 5 - HA ASP- 6 5.05 +/- 0.14 4.155% * 37.6486% (0.45 4.38 48.62) = 2.665% kept HB3 ASP- 75 - HA ASP- 6 6.08 +/- 0.49 1.509% * 0.3171% (0.82 0.02 22.22) = 0.008% HB3 HIS 80 - HA ASP- 6 13.65 +/- 0.16 0.011% * 0.2567% (0.66 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 6 16.05 +/- 0.39 0.004% * 0.3504% (0.91 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.52 +/- 0.22 0.003% * 0.0983% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 6 17.38 +/- 0.56 0.003% * 0.0787% (0.20 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 6 25.86 +/- 3.93 0.001% * 0.3528% (0.91 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 6 22.76 +/- 1.32 0.001% * 0.2287% (0.59 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 6 28.49 +/- 4.67 0.000% * 0.0882% (0.23 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.31, residual support = 44.8: O T HB2 ASP- 6 - HA ASP- 6 2.38 +/- 0.11 99.999% * 99.0844% (0.91 3.31 44.80) = 100.000% kept HG2 GLU- 36 - HA ASP- 6 18.40 +/- 0.42 0.000% * 0.3157% (0.48 0.02 0.02) = 0.000% QB ASN 88 - HA ASP- 6 21.35 +/- 1.13 0.000% * 0.6000% (0.92 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 993 (2.78, 2.78, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 6 - HB2 ASP- 6 (1.00) kept Peak 994 (2.61, 2.61, 40.90 ppm): 2 diagonal assignments: * HB3 ASP- 6 - HB3 ASP- 6 (1.00) kept HB3 TYR 5 - HB3 TYR 5 (0.15) kept Peak 995 (2.48, 2.48, 41.22 ppm): 2 diagonal assignments: * QB ASP- 15 - QB ASP- 15 (1.00) kept HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) kept Peak 997 (2.92, 4.39, 57.40 ppm): 20 chemical-shift based assignments, quality = 0.729, support = 3.25, residual support = 47.8: O T HB2 ASP- 70 - HA ASP- 70 2.86 +/- 0.07 40.123% * 28.6431% (0.68 3.30 61.44) = 42.857% kept O T HB2 ASP- 30 - HA ASP- 30 3.01 +/- 0.03 29.656% * 37.9527% (0.92 3.22 45.43) = 41.972% kept HE2 LYS+ 33 - HA ASP- 30 3.62 +/- 1.08 23.850% * 12.0542% (0.28 3.31 15.50) = 10.721% kept HE3 LYS+ 33 - HA ASP- 30 3.98 +/- 0.50 6.222% * 19.1736% (0.52 2.87 15.50) = 4.449% kept T HB2 ASP- 63 - HA ASP- 70 8.37 +/- 0.32 0.067% * 0.1734% (0.68 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 70 9.36 +/- 1.55 0.055% * 0.1555% (0.61 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA ASP- 30 11.23 +/- 0.52 0.011% * 0.2359% (0.92 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA ASP- 30 13.85 +/- 0.42 0.003% * 0.2359% (0.92 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 13.40 +/- 0.36 0.004% * 0.1734% (0.68 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 13.20 +/- 1.37 0.005% * 0.0535% (0.21 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 30 18.95 +/- 1.06 0.001% * 0.2115% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.22 +/- 0.62 0.001% * 0.0982% (0.38 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 30 23.51 +/- 0.79 0.000% * 0.2312% (0.90 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.61 +/- 0.74 0.001% * 0.0535% (0.21 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.92 +/- 0.19 0.001% * 0.0268% (0.10 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 21.54 +/- 0.40 0.000% * 0.1052% (0.41 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 30 18.45 +/- 0.29 0.001% * 0.0364% (0.14 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 30 22.13 +/- 0.73 0.000% * 0.0728% (0.28 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 30 27.76 +/- 0.44 0.000% * 0.1431% (0.56 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 30.34 +/- 0.54 0.000% * 0.1700% (0.66 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 998 (2.50, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.668, support = 3.0, residual support = 45.4: O HB3 ASP- 30 - HA ASP- 30 2.62 +/- 0.15 99.834% * 96.5005% (0.67 3.00 45.43) = 99.999% kept HB3 ASP- 63 - HA ASP- 70 8.64 +/- 0.26 0.083% * 0.5215% (0.54 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 30 12.11 +/- 0.39 0.011% * 0.7094% (0.74 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 30 10.07 +/- 1.76 0.063% * 0.1199% (0.12 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 70 14.82 +/- 0.42 0.003% * 0.4730% (0.49 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 70 15.18 +/- 1.74 0.004% * 0.0881% (0.09 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 30 22.25 +/- 0.45 0.000% * 0.4661% (0.48 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 70 20.96 +/- 0.45 0.000% * 0.2010% (0.21 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 30 21.35 +/- 1.24 0.000% * 0.1753% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 70 28.16 +/- 0.68 0.000% * 0.3427% (0.36 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 30 27.65 +/- 0.29 0.000% * 0.2734% (0.28 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 70 26.52 +/- 1.61 0.000% * 0.1289% (0.13 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.0, residual support = 26.8: O HA ASP- 55 - HB3 ASP- 55 3.00 +/- 0.02 99.989% * 95.8322% (0.93 2.00 26.83) = 100.000% kept HA ASP- 75 - HB3 ASP- 55 15.31 +/- 0.28 0.006% * 0.8387% (0.81 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 17.27 +/- 0.65 0.003% * 0.8076% (0.78 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 20.23 +/- 0.32 0.001% * 0.4335% (0.42 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 55 26.85 +/- 0.87 0.000% * 0.9477% (0.92 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 24.03 +/- 0.38 0.000% * 0.2984% (0.29 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 25.33 +/- 0.32 0.000% * 0.3298% (0.32 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 26.53 +/- 0.17 0.000% * 0.3629% (0.35 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 56.44 +/- 9.01 0.000% * 0.1492% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 2.85, residual support = 26.8: O HA ASP- 55 - HB2 ASP- 55 2.73 +/- 0.05 99.992% * 96.7508% (0.92 2.85 26.83) = 100.000% kept HA ASP- 75 - HB2 ASP- 55 14.27 +/- 0.30 0.005% * 0.6789% (0.92 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 18.07 +/- 0.65 0.001% * 0.4481% (0.61 0.02 0.02) = 0.000% HA LYS+ 69 - HB2 ASP- 55 19.58 +/- 0.30 0.001% * 0.4481% (0.61 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 55 27.25 +/- 0.84 0.000% * 0.6865% (0.93 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 24.23 +/- 0.43 0.000% * 0.3371% (0.46 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 26.36 +/- 0.16 0.000% * 0.3921% (0.53 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 25.26 +/- 0.31 0.000% * 0.1371% (0.19 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 27.42 +/- 0.19 0.000% * 0.1213% (0.16 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) kept HA ASN 29 - HA ASN 29 (0.09) kept Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) kept Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.68, residual support = 26.0: O HB3 ASP- 63 - HA ASP- 63 2.85 +/- 0.09 99.374% * 98.7371% (0.90 3.68 25.99) = 99.999% kept QB MET 96 - HA ASP- 63 7.42 +/- 1.13 0.604% * 0.1295% (0.22 0.02 0.02) = 0.001% HB3 ASP- 30 - HA ASP- 63 12.97 +/- 0.27 0.011% * 0.5047% (0.84 0.02 0.02) = 0.000% QB ASP- 15 - HA ASN 88 13.85 +/- 0.62 0.008% * 0.0428% (0.07 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 20.97 +/- 0.68 0.001% * 0.1053% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 25.49 +/- 0.67 0.000% * 0.2184% (0.36 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 19.49 +/- 2.34 0.001% * 0.0254% (0.04 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 23.89 +/- 0.45 0.000% * 0.1152% (0.19 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 23.62 +/- 0.43 0.000% * 0.0990% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 24.80 +/- 1.87 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.91, 4.70, 53.84 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 3.68, residual support = 26.0: O HB2 ASP- 63 - HA ASP- 63 2.91 +/- 0.10 99.851% * 96.0882% (0.90 3.68 25.99) = 99.999% kept HB2 ASP- 70 - HA ASP- 63 9.71 +/- 0.44 0.074% * 0.5228% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASP- 63 11.47 +/- 0.36 0.028% * 0.5228% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 63 11.95 +/- 0.56 0.022% * 0.4535% (0.78 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 63 17.58 +/- 1.14 0.002% * 0.5651% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 63 12.90 +/- 0.51 0.014% * 0.0874% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 16.14 +/- 1.02 0.004% * 0.0874% (0.15 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 24.18 +/- 0.41 0.000% * 0.4730% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 18.80 +/- 0.62 0.001% * 0.0927% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 19.22 +/- 0.56 0.001% * 0.0889% (0.15 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 21.88 +/- 0.74 0.001% * 0.1025% (0.18 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASP- 63 28.58 +/- 0.68 0.000% * 0.4730% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 23.34 +/- 0.45 0.000% * 0.1025% (0.18 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 24.36 +/- 1.98 0.000% * 0.0927% (0.16 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 19.87 +/- 1.31 0.001% * 0.0171% (0.03 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 28.02 +/- 0.88 0.000% * 0.1025% (0.18 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 29.02 +/- 1.17 0.000% * 0.1108% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 23.13 +/- 1.32 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 3.31, residual support = 61.4: O T HA ASP- 70 - HB3 ASP- 70 2.89 +/- 0.12 99.963% * 97.2925% (0.75 3.31 61.44) = 100.000% kept HA ASP- 30 - HB3 ASP- 70 14.02 +/- 0.41 0.008% * 0.5927% (0.75 0.02 0.02) = 0.000% HA VAL 4 - HB3 ASP- 70 12.88 +/- 0.46 0.013% * 0.2437% (0.31 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 ASP- 70 13.82 +/- 0.77 0.009% * 0.3118% (0.40 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 ASP- 70 15.29 +/- 0.55 0.005% * 0.4530% (0.58 0.02 0.02) = 0.000% HA GLN 56 - HB3 ASP- 70 21.29 +/- 0.49 0.001% * 0.3356% (0.43 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 23.08 +/- 0.78 0.000% * 0.1478% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 ASP- 70 45.15 +/- 9.01 0.000% * 0.5315% (0.68 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 53.11 +/-10.03 0.000% * 0.0914% (0.12 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 3.0, residual support = 37.7: O T HB2 ASP- 83 - HA ASP- 83 2.54 +/- 0.30 99.999% * 99.7454% (0.48 3.00 37.65) = 100.000% kept HB3 TYR 100 - HA ASP- 83 23.04 +/- 4.44 0.001% * 0.2546% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 37.7: O T HB3 ASP- 83 - HA ASP- 83 2.91 +/- 0.09 99.998% * 98.9247% (0.38 3.00 37.65) = 100.000% kept HG3 MET 26 - HA ASP- 83 17.82 +/- 0.44 0.002% * 1.0753% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 3 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept QB ASP- 15 - QB ASP- 15 (0.64) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 2.57, residual support = 30.3: O T HB3 ASP- 90 - HA ASP- 90 2.72 +/- 0.28 99.909% * 98.3868% (0.88 2.57 30.30) = 100.000% kept T HB3 ASP- 83 - HA ASP- 90 9.00 +/- 0.80 0.089% * 0.2612% (0.30 0.02 0.02) = 0.000% T QB ASP- 15 - HA ASP- 90 17.85 +/- 0.62 0.001% * 0.6131% (0.70 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 90 25.37 +/- 2.14 0.000% * 0.7389% (0.85 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 3.42, residual support = 30.3: O T HB2 ASP- 90 - HA ASP- 90 2.74 +/- 0.22 99.981% * 99.2976% (0.88 3.42 30.30) = 100.000% kept T HB3 ASP- 44 - HA ASP- 90 12.72 +/- 1.62 0.013% * 0.4847% (0.73 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 90 15.17 +/- 2.25 0.006% * 0.2178% (0.33 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) kept Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 27.0: O T HB2 ASP- 93 - HA ASP- 93 2.74 +/- 0.31 99.887% * 98.5332% (0.79 2.96 26.96) = 99.999% kept HB2 ASP- 44 - HA ASP- 93 9.40 +/- 1.05 0.107% * 0.5384% (0.64 0.02 0.02) = 0.001% HB3 PHE 51 - HA LYS+ 20 15.11 +/- 0.28 0.004% * 0.1269% (0.15 0.02 0.02) = 0.000% HB3 PHE 51 - HA ASP- 93 19.10 +/- 0.82 0.001% * 0.4882% (0.58 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 21.08 +/- 0.31 0.001% * 0.1400% (0.17 0.02 0.02) = 0.000% T HB2 ASP- 93 - HA LYS+ 20 22.48 +/- 1.82 0.000% * 0.1733% (0.21 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.768, support = 2.96, residual support = 27.0: O T HB3 ASP- 93 - HA ASP- 93 2.47 +/- 0.20 99.402% * 95.8050% (0.77 2.96 26.96) = 99.999% kept QG MET 18 - HA LYS+ 20 6.58 +/- 0.90 0.413% * 0.1268% (0.15 0.02 7.70) = 0.001% QB ASN 29 - HA ASP- 93 8.94 +/- 0.74 0.054% * 0.2760% (0.33 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 20 8.35 +/- 0.41 0.080% * 0.0850% (0.10 0.02 1.16) = 0.000% HB3 TYR 5 - HA LYS+ 20 9.61 +/- 0.21 0.032% * 0.1746% (0.21 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 93 15.51 +/- 0.82 0.002% * 0.6198% (0.74 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 12.24 +/- 0.59 0.008% * 0.1334% (0.16 0.02 0.02) = 0.000% HB3 HIS 80 - HA LYS+ 20 13.33 +/- 0.20 0.004% * 0.1611% (0.19 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 93 16.42 +/- 2.02 0.002% * 0.3010% (0.36 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 19.94 +/- 0.47 0.000% * 0.6714% (0.80 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 93 20.35 +/- 0.67 0.000% * 0.4875% (0.58 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 15.35 +/- 0.36 0.002% * 0.0718% (0.09 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 24.04 +/- 0.74 0.000% * 0.5131% (0.61 0.02 0.02) = 0.000% T HB3 ASP- 93 - HA LYS+ 20 21.88 +/- 1.34 0.000% * 0.1685% (0.20 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 24.45 +/- 0.62 0.000% * 0.3268% (0.39 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 20 24.63 +/- 3.80 0.000% * 0.0783% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 1 diagonal assignment: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) kept Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) kept * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept QG LYS+ 99 - QG LYS+ 99 (0.02) kept Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) kept QD LYS+ 32 - QD LYS+ 32 (0.21) kept Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) kept Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) kept Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 1 diagonal assignment: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) kept QD LYS+ 118 - QD LYS+ 118 (0.15) kept Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept Peak 1062 (1.62, 1.62, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 33 - HD3 LYS+ 33 (0.92) kept HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept Peak 1064 (1.63, 1.63, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept HD3 LYS+ 33 - HD3 LYS+ 33 (0.85) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: * HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) kept Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 7.45, residual support = 255.3: * T HE2 LYS+ 58 - HA LYS+ 58 3.51 +/- 0.62 97.628% * 99.7454% (0.70 7.45 255.30) = 99.999% kept T HB2 ASP- 52 - HA LYS+ 58 6.73 +/- 0.38 2.332% * 0.0362% (0.10 0.02 57.54) = 0.001% HD3 ARG+ 47 - HA LYS+ 58 13.82 +/- 0.86 0.039% * 0.0668% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 58 32.82 +/- 2.20 0.000% * 0.1516% (0.40 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.703, support = 6.14, residual support = 255.3: * T HE3 LYS+ 58 - HA LYS+ 58 3.67 +/- 0.15 98.413% * 98.2011% (0.70 6.14 255.30) = 99.996% kept HB2 PHE 51 - HA LYS+ 58 7.55 +/- 0.11 1.330% * 0.2952% (0.65 0.02 80.37) = 0.004% HB2 ASP- 55 - HA LYS+ 58 10.91 +/- 0.16 0.147% * 0.1940% (0.43 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA LYS+ 58 14.18 +/- 0.42 0.031% * 0.0987% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA LYS+ 58 13.14 +/- 0.49 0.049% * 0.0433% (0.10 0.02 0.02) = 0.000% HG2 MET 26 - HA LYS+ 58 18.04 +/- 0.69 0.007% * 0.2322% (0.51 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA LYS+ 58 16.10 +/- 0.29 0.014% * 0.0987% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA LYS+ 58 22.14 +/- 0.77 0.002% * 0.3198% (0.70 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA LYS+ 58 19.79 +/- 0.36 0.004% * 0.0987% (0.22 0.02 0.02) = 0.000% T HB3 PHE 16 - HA LYS+ 58 22.88 +/- 0.92 0.002% * 0.1315% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HA LYS+ 58 48.56 +/- 5.78 0.000% * 0.2868% (0.63 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1074 (1.45, 1.45, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 58 - HB3 LYS+ 58 (0.81) kept Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) kept HA ASP- 55 - HA ASP- 55 (0.20) kept Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) kept Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) kept Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 1 diagonal assignment: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept Peak 1090 (1.53, 1.53, 26.34 ppm): 1 diagonal assignment: * HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) kept Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 6.93, residual support = 317.5: T QD2 LEU 57 - HA LEU 57 1.92 +/- 0.04 100.000% *100.0000% (0.67 6.93 317.55) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.666, support = 6.27, residual support = 191.7: HB3 LYS+ 58 - HA LEU 57 4.17 +/- 0.08 78.356% * 56.5637% (0.68 6.40 191.75) = 85.170% kept HG2 LYS+ 58 - HA LEU 57 5.38 +/- 0.28 18.014% * 42.8269% (0.60 5.52 191.75) = 14.826% kept HG2 ARG+ 78 - HA LEU 57 8.32 +/- 1.05 1.980% * 0.1013% (0.39 0.02 0.02) = 0.004% QG2 THR 10 - HA LEU 57 8.18 +/- 0.67 1.533% * 0.0251% (0.10 0.02 0.02) = 0.001% QB ALA 13 - HA LEU 57 14.79 +/- 0.34 0.039% * 0.1692% (0.65 0.02 0.02) = 0.000% HG13 ILE 9 - HA LEU 57 14.64 +/- 0.60 0.043% * 0.1229% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LEU 57 17.06 +/- 0.27 0.017% * 0.1299% (0.50 0.02 0.02) = 0.000% QB ALA 65 - HA LEU 57 17.01 +/- 0.29 0.017% * 0.0610% (0.23 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 8.93, residual support = 142.7: T HA PHE 51 - HA LEU 57 3.10 +/- 0.09 99.934% * 99.6088% (0.60 8.93 142.72) = 100.000% kept HA THR 11 - HA LEU 57 12.13 +/- 0.36 0.029% * 0.1965% (0.52 0.02 0.02) = 0.000% HA LEU 7 - HA LEU 57 11.98 +/- 0.16 0.030% * 0.0794% (0.21 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 15.50 +/- 0.34 0.007% * 0.1153% (0.31 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.98, residual support = 194.4: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 99.991% * 97.8548% (0.84 5.98 194.38) = 100.000% kept QG2 THR 2 - HB2 LEU 68 10.09 +/- 1.07 0.003% * 0.3578% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 68 10.92 +/- 0.32 0.002% * 0.3642% (0.93 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LEU 68 13.72 +/- 1.11 0.001% * 0.3273% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 10.79 +/- 0.55 0.002% * 0.0813% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 14.81 +/- 0.75 0.000% * 0.3204% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 13.90 +/- 0.30 0.000% * 0.1920% (0.49 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 14.65 +/- 0.59 0.000% * 0.1500% (0.38 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 17.57 +/- 1.38 0.000% * 0.3522% (0.90 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 3.3, residual support = 26.7: T HB VAL 73 - HB3 LEU 68 2.43 +/- 0.61 99.640% * 88.6013% (0.26 3.30 26.67) = 99.994% kept QD LYS+ 66 - HB3 LEU 68 7.62 +/- 0.41 0.256% * 1.8940% (0.92 0.02 0.30) = 0.005% QD LYS+ 58 - HB3 LEU 68 10.18 +/- 1.20 0.034% * 0.7944% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 68 10.89 +/- 0.78 0.032% * 0.4818% (0.23 0.02 0.02) = 0.000% HB3 GLN 49 - HB3 LEU 68 13.70 +/- 0.71 0.005% * 1.8648% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 68 11.70 +/- 0.63 0.013% * 0.6641% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 68 12.35 +/- 0.80 0.013% * 0.2981% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 68 19.44 +/- 0.52 0.001% * 1.8648% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 68 16.16 +/- 0.82 0.003% * 0.4818% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB3 LEU 68 16.89 +/- 0.77 0.002% * 0.8663% (0.42 0.02 0.02) = 0.000% HB2 LEU 57 - HB3 LEU 68 17.68 +/- 0.69 0.001% * 1.1720% (0.57 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 68 52.34 +/-10.30 0.000% * 1.0166% (0.49 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 2.95, residual support = 26.7: HB VAL 73 - HB2 LEU 68 3.02 +/- 0.91 98.872% * 87.4329% (0.26 2.95 26.67) = 99.978% kept QD LYS+ 66 - HB2 LEU 68 7.64 +/- 0.46 0.785% * 2.0882% (0.92 0.02 0.30) = 0.019% QD LYS+ 58 - HB2 LEU 68 10.65 +/- 1.41 0.096% * 0.8758% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 34 - HB2 LEU 68 10.68 +/- 0.82 0.114% * 0.5312% (0.23 0.02 0.02) = 0.001% HB3 GLN 49 - HB2 LEU 68 14.13 +/- 0.96 0.016% * 2.0559% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 68 12.24 +/- 1.01 0.035% * 0.7322% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 LEU 68 12.09 +/- 0.71 0.060% * 0.3287% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 LEU 68 19.32 +/- 0.40 0.003% * 2.0559% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 68 17.12 +/- 0.92 0.006% * 0.9551% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 LEU 68 15.91 +/- 0.85 0.010% * 0.5312% (0.23 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 LEU 68 18.19 +/- 0.98 0.004% * 1.2921% (0.57 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 68 52.28 +/-10.35 0.000% * 1.1208% (0.49 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 2.82, residual support = 26.6: HB VAL 73 - HG LEU 68 3.96 +/- 0.93 94.883% * 86.9358% (0.17 2.82 26.67) = 99.911% kept QD LYS+ 66 - HG LEU 68 7.64 +/- 0.54 2.706% * 2.1707% (0.60 0.02 0.30) = 0.071% HG3 LYS+ 34 - HG LEU 68 9.03 +/- 0.84 1.203% * 0.5522% (0.15 0.02 0.02) = 0.008% HD3 LYS+ 34 - HG LEU 68 10.34 +/- 0.86 0.645% * 0.3417% (0.09 0.02 0.02) = 0.003% QD LYS+ 58 - HG LEU 68 11.42 +/- 1.33 0.233% * 0.9104% (0.25 0.02 0.02) = 0.003% HB3 GLN 49 - HG LEU 68 13.79 +/- 1.32 0.064% * 2.1372% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 58 - HG LEU 68 12.73 +/- 1.24 0.103% * 0.7611% (0.21 0.02 0.02) = 0.001% HD3 LYS+ 33 - HG LEU 68 14.00 +/- 0.84 0.103% * 0.5522% (0.15 0.02 0.02) = 0.001% HB3 LEU 37 - HG LEU 68 17.76 +/- 0.43 0.020% * 2.1372% (0.59 0.02 0.02) = 0.001% HG2 ARG+ 47 - HG LEU 68 16.00 +/- 1.41 0.028% * 0.9929% (0.27 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 68 18.34 +/- 1.27 0.013% * 1.3432% (0.37 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 68 51.07 +/-10.14 0.000% * 1.1651% (0.32 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 66.3: T QE TYR 5 - HB2 LEU 68 3.24 +/- 0.38 100.000% *100.0000% (0.71 5.23 66.35) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 4.99, residual support = 66.3: T QD TYR 5 - HB2 LEU 68 2.59 +/- 0.46 99.991% * 99.8036% (0.53 4.99 66.35) = 100.000% kept QD PHE 51 - HB2 LEU 68 12.83 +/- 0.92 0.009% * 0.1964% (0.26 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 66.3: T QE TYR 5 - HB3 LEU 68 2.93 +/- 0.23 100.000% *100.0000% (0.71 5.23 66.35) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 4.99, residual support = 66.3: T QD TYR 5 - HB3 LEU 68 2.15 +/- 0.26 99.997% * 99.7570% (0.75 4.99 66.35) = 100.000% kept QD PHE 51 - HB3 LEU 68 12.38 +/- 0.70 0.003% * 0.2430% (0.45 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 7.13, residual support = 78.4: HN LYS+ 69 - HB3 LEU 68 3.32 +/- 0.53 47.157% * 77.7588% (0.60 7.08 42.26) = 76.218% kept O HN LEU 68 - HB3 LEU 68 3.24 +/- 0.38 52.833% * 21.6565% (0.16 7.28 194.38) = 23.782% kept HN GLU- 60 - HB3 LEU 68 14.66 +/- 0.65 0.009% * 0.0672% (0.18 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LEU 68 24.41 +/- 1.14 0.000% * 0.3388% (0.93 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LEU 68 24.17 +/- 0.63 0.000% * 0.1787% (0.49 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 7.52, residual support = 42.3: HN LYS+ 69 - HB2 LEU 68 3.17 +/- 0.52 99.998% * 99.4913% (0.84 7.52 42.26) = 100.000% kept HN GLU- 89 - HB2 LEU 68 24.68 +/- 0.99 0.001% * 0.2724% (0.86 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LEU 68 24.44 +/- 0.79 0.001% * 0.2363% (0.75 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 7.29, residual support = 168.0: O HN LEU 68 - HA LEU 68 2.72 +/- 0.01 84.282% * 46.7500% (0.26 7.14 194.38) = 82.656% kept O HN LYS+ 69 - HA LEU 68 3.60 +/- 0.02 15.710% * 52.6291% (0.26 8.04 42.26) = 17.344% kept HN GLU- 60 - HA LEU 68 12.95 +/- 0.29 0.007% * 0.1435% (0.28 0.02 0.02) = 0.000% HN GLU- 89 - HA LEU 68 23.21 +/- 0.71 0.000% * 0.3027% (0.60 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 19.31 +/- 0.35 0.001% * 0.0777% (0.15 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 24.62 +/- 0.35 0.000% * 0.0970% (0.19 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1111 (8.48, 0.85, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.577, support = 7.18, residual support = 183.2: HN LEU 68 - QD1 LEU 68 3.66 +/- 0.13 75.683% * 74.3942% (0.61 7.18 194.38) = 92.677% kept HN LYS+ 69 - QD1 LEU 68 4.65 +/- 0.15 18.045% * 24.6423% (0.20 7.28 42.26) = 7.320% kept HN LEU 68 - QD1 LEU 7 6.62 +/- 0.31 2.221% * 0.0316% (0.09 0.02 0.02) = 0.001% HN GLU- 60 - QD1 LEU 50 7.46 +/- 0.39 1.125% * 0.0481% (0.14 0.02 0.02) = 0.001% HN LEU 68 - QD1 LEU 50 8.30 +/- 0.36 0.575% * 0.0451% (0.13 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 7 7.16 +/- 0.23 1.366% * 0.0103% (0.03 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 50 7.88 +/- 0.33 0.786% * 0.0147% (0.04 0.02 0.02) = 0.000% HN GLU- 60 - QD1 LEU 68 12.94 +/- 0.27 0.040% * 0.2212% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 68 15.17 +/- 0.31 0.015% * 0.1405% (0.41 0.02 0.02) = 0.000% HN GLU- 60 - QD1 LEU 7 12.59 +/- 0.77 0.050% * 0.0337% (0.10 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 7 13.30 +/- 0.58 0.034% * 0.0214% (0.06 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 50 14.05 +/- 0.29 0.024% * 0.0305% (0.09 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 68 19.75 +/- 0.53 0.003% * 0.2212% (0.65 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 50 16.94 +/- 0.92 0.008% * 0.0481% (0.14 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 68 18.60 +/- 0.26 0.004% * 0.0463% (0.14 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 7 18.60 +/- 0.99 0.005% * 0.0337% (0.10 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 7 16.01 +/- 0.35 0.011% * 0.0071% (0.02 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 50 18.28 +/- 0.46 0.005% * 0.0101% (0.03 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 3 structures by 0.16 A, kept. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 5.98, residual support = 194.4: HN LEU 68 - HG LEU 68 2.61 +/- 0.85 99.979% * 99.2508% (0.53 5.98 194.38) = 100.000% kept HN GLU- 60 - HG LEU 68 14.76 +/- 1.15 0.017% * 0.3430% (0.55 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 68 18.95 +/- 1.14 0.003% * 0.2627% (0.42 0.02 0.02) = 0.000% HN GLU- 89 - HG LEU 68 23.68 +/- 1.10 0.001% * 0.1435% (0.23 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.54, residual support = 194.4: HN LEU 68 - QD2 LEU 68 2.24 +/- 0.36 97.777% * 99.1168% (0.61 7.54 194.38) = 99.998% kept HN LYS+ 69 - QD2 LEU 68 4.32 +/- 0.22 2.211% * 0.0858% (0.20 0.02 42.26) = 0.002% HN GLU- 60 - QD2 LEU 68 11.74 +/- 0.68 0.009% * 0.2803% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD2 LEU 68 15.16 +/- 0.59 0.002% * 0.1782% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QD2 LEU 68 18.92 +/- 0.87 0.000% * 0.2803% (0.65 0.02 0.02) = 0.000% HN ASP- 15 - QD2 LEU 68 19.36 +/- 0.58 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 6.4, residual support = 46.1: T HA ALA 24 - HB2 LEU 68 2.38 +/- 0.77 99.610% * 99.3905% (0.78 6.40 46.07) = 99.999% kept HA2 GLY 25 - HB2 LEU 68 6.41 +/- 1.00 0.345% * 0.2105% (0.53 0.02 24.36) = 0.001% HA LYS+ 32 - HB2 LEU 68 11.41 +/- 0.64 0.044% * 0.1148% (0.29 0.02 0.02) = 0.000% HD3 PRO 17 - HB2 LEU 68 21.96 +/- 0.99 0.001% * 0.2842% (0.71 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 6.58, residual support = 46.1: T HA ALA 24 - HB3 LEU 68 2.62 +/- 0.65 99.603% * 99.4410% (0.90 6.58 46.07) = 100.000% kept HA2 GLY 25 - HB3 LEU 68 6.97 +/- 0.67 0.356% * 0.1175% (0.35 0.02 24.36) = 0.000% HA LYS+ 32 - HB3 LEU 68 11.39 +/- 0.60 0.040% * 0.1524% (0.45 0.02 0.02) = 0.000% HD3 PRO 17 - HB3 LEU 68 21.61 +/- 1.11 0.001% * 0.2890% (0.86 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1116 (4.36, 3.88, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.17, residual support = 48.2: O T HB2 SER 67 - HB3 SER 67 1.75 +/- 0.00 99.708% * 97.6912% (1.00 3.17 48.22) = 99.999% kept T HA LYS+ 69 - HB3 SER 67 5.27 +/- 0.69 0.166% * 0.2539% (0.41 0.02 31.46) = 0.000% HA LYS+ 66 - HB3 SER 67 5.65 +/- 0.48 0.113% * 0.3007% (0.49 0.02 71.61) = 0.000% HA VAL 4 - HB3 SER 67 8.63 +/- 0.60 0.008% * 0.4485% (0.73 0.02 0.02) = 0.000% T HA ALA 65 - HB3 SER 67 9.27 +/- 0.44 0.005% * 0.5702% (0.92 0.02 0.02) = 0.000% T HA ASN 29 - HB3 SER 67 12.39 +/- 0.41 0.001% * 0.3497% (0.57 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 SER 67 17.69 +/- 0.62 0.000% * 0.2318% (0.38 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 SER 67 43.17 +/- 9.87 0.000% * 0.1540% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1117 (4.66, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.17, residual support = 48.2: O T HA SER 67 - HB3 SER 67 2.73 +/- 0.11 98.516% * 97.9139% (0.97 3.17 48.22) = 99.997% kept HA SER 27 - HB3 SER 67 5.61 +/- 0.33 1.470% * 0.1780% (0.28 0.02 0.02) = 0.003% HA LEU 61 - HB3 SER 67 12.38 +/- 0.44 0.012% * 0.6177% (0.97 0.02 0.02) = 0.000% HA ARG+ 47 - HB3 SER 67 18.31 +/- 0.36 0.001% * 0.5125% (0.80 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 67 22.55 +/- 0.48 0.000% * 0.3368% (0.53 0.02 0.02) = 0.000% HA PRO 17 - HB3 SER 67 23.41 +/- 0.95 0.000% * 0.2631% (0.41 0.02 0.02) = 0.000% HA ASP- 15 - HB3 SER 67 28.45 +/- 0.69 0.000% * 0.1780% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.369, support = 5.35, residual support = 34.6: HN LYS+ 69 - HB3 SER 67 2.78 +/- 0.71 65.669% * 43.0545% (0.34 5.19 31.46) = 59.493% kept HN LEU 68 - HB3 SER 67 3.07 +/- 0.39 34.329% * 56.0778% (0.41 5.60 39.17) = 40.507% kept HN GLU- 60 - HB3 SER 67 17.24 +/- 0.40 0.002% * 0.2183% (0.45 0.02 0.02) = 0.000% HN GLU- 89 - HB3 SER 67 27.70 +/- 0.66 0.000% * 0.4066% (0.84 0.02 0.02) = 0.000% HN ASN 12 - HB3 SER 67 23.90 +/- 0.52 0.000% * 0.1214% (0.25 0.02 0.02) = 0.000% HN ASP- 15 - HB3 SER 67 28.98 +/- 0.58 0.000% * 0.1214% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1120 (8.67, 3.88, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.95, residual support = 48.2: O HN SER 67 - HB3 SER 67 3.30 +/- 0.26 99.995% * 99.3781% (0.61 5.95 48.22) = 100.000% kept HN ALA 81 - HB3 SER 67 18.81 +/- 0.54 0.003% * 0.1877% (0.34 0.02 0.02) = 0.000% HN VAL 84 - HB3 SER 67 23.05 +/- 0.34 0.001% * 0.3116% (0.57 0.02 0.02) = 0.000% HN THR 85 - HB3 SER 67 24.84 +/- 0.42 0.001% * 0.1225% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1121 (3.88, 4.36, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.17, residual support = 48.2: O T HB3 SER 67 - HB2 SER 67 1.75 +/- 0.00 99.904% * 96.0367% (0.98 3.17 48.22) = 99.999% kept HA LEU 68 - HB2 SER 67 5.65 +/- 0.27 0.094% * 0.6181% (1.00 0.02 39.17) = 0.001% QB SER 95 - HB2 SER 67 10.92 +/- 0.32 0.002% * 0.4488% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 67 15.68 +/- 0.44 0.000% * 0.3999% (0.65 0.02 0.02) = 0.000% HB3 SER 45 - HB2 SER 67 23.38 +/- 0.45 0.000% * 0.6181% (1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 67 23.14 +/- 0.47 0.000% * 0.4949% (0.80 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 67 22.04 +/- 0.53 0.000% * 0.3499% (0.57 0.02 0.02) = 0.000% HB THR 41 - HB2 SER 67 24.72 +/- 0.45 0.000% * 0.4488% (0.73 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 67 38.03 +/- 8.46 0.000% * 0.5847% (0.95 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.56, 4.36, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.97, residual support = 46.5: T HA2 GLY 25 - HB2 SER 67 3.53 +/- 0.12 100.000% *100.0000% (0.84 4.97 46.55) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1123 (3.56, 3.88, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.0, residual support = 46.5: HA2 GLY 25 - HB3 SER 67 4.18 +/- 0.05 100.000% *100.0000% (0.84 4.00 46.55) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1124 (4.07, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.83, residual support = 46.5: HA1 GLY 25 - HB3 SER 67 2.47 +/- 0.09 99.973% * 98.1886% (0.73 4.83 46.55) = 100.000% kept HD2 PRO 23 - HB3 SER 67 9.78 +/- 0.23 0.026% * 0.1246% (0.22 0.02 0.02) = 0.000% T HB2 SER 45 - HB3 SER 67 23.32 +/- 0.41 0.000% * 0.5403% (0.97 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 67 34.11 +/- 7.89 0.000% * 0.5403% (0.97 0.02 0.02) = 0.000% HA1 GLY 40 - HB3 SER 67 25.72 +/- 0.61 0.000% * 0.3846% (0.69 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 67 34.13 +/- 7.44 0.000% * 0.1108% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 67 71.34 +/-13.08 0.000% * 0.1108% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1125 (4.08, 4.36, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.0, residual support = 46.5: T HA1 GLY 25 - HB2 SER 67 2.02 +/- 0.10 100.000% * 98.9869% (0.97 6.00 46.55) = 100.000% kept HB2 SER 45 - HB2 SER 67 22.94 +/- 0.48 0.000% * 0.3300% (0.97 0.02 0.02) = 0.000% HB THR 106 - HB2 SER 67 33.14 +/- 7.87 0.000% * 0.2483% (0.73 0.02 0.02) = 0.000% HA1 GLY 40 - HB2 SER 67 25.39 +/- 0.70 0.000% * 0.1283% (0.38 0.02 0.02) = 0.000% HA THR 106 - HB2 SER 67 33.15 +/- 7.52 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 SER 67 70.67 +/-12.78 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1126 (4.66, 4.36, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.1, residual support = 48.2: O T HA SER 67 - HB2 SER 67 2.30 +/- 0.07 99.011% * 97.8686% (0.97 3.10 48.22) = 99.998% kept HA SER 27 - HB2 SER 67 5.05 +/- 0.44 0.985% * 0.1818% (0.28 0.02 0.02) = 0.002% HA LEU 61 - HB2 SER 67 12.91 +/- 0.36 0.003% * 0.6311% (0.97 0.02 0.02) = 0.000% HA ARG+ 47 - HB2 SER 67 18.36 +/- 0.34 0.000% * 0.5237% (0.80 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 67 22.76 +/- 0.40 0.000% * 0.3441% (0.53 0.02 0.02) = 0.000% HA PRO 17 - HB2 SER 67 23.76 +/- 0.62 0.000% * 0.2689% (0.41 0.02 0.02) = 0.000% HA ASP- 15 - HB2 SER 67 28.76 +/- 0.83 0.000% * 0.1818% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 5.27, residual support = 38.7: HN LEU 68 - HB2 SER 67 3.35 +/- 0.26 72.166% * 85.6689% (0.73 5.32 39.17) = 94.261% kept HN LYS+ 69 - HB2 SER 67 3.96 +/- 0.42 27.830% * 13.5256% (0.14 4.51 31.46) = 5.739% kept HN GLU- 60 - HB2 SER 67 17.86 +/- 0.32 0.003% * 0.3389% (0.76 0.02 0.02) = 0.000% HN ASN 12 - HB2 SER 67 24.08 +/- 0.35 0.001% * 0.2333% (0.53 0.02 0.02) = 0.000% HN GLU- 89 - HB2 SER 67 27.88 +/- 0.62 0.000% * 0.2333% (0.53 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1129 (8.67, 4.36, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.72, residual support = 48.2: O HN SER 67 - HB2 SER 67 3.41 +/- 0.12 99.995% * 99.3534% (0.61 5.72 48.22) = 100.000% kept HN ALA 81 - HB2 SER 67 19.04 +/- 0.44 0.003% * 0.1952% (0.34 0.02 0.02) = 0.000% HN VAL 84 - HB2 SER 67 22.92 +/- 0.36 0.001% * 0.3240% (0.57 0.02 0.02) = 0.000% HN THR 85 - HB2 SER 67 24.65 +/- 0.48 0.001% * 0.1274% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 5.59, residual support = 39.2: O HN LEU 68 - HA SER 67 2.40 +/- 0.03 97.051% * 99.0476% (0.59 5.59 39.17) = 99.998% kept HN LYS+ 69 - HA SER 67 4.30 +/- 0.12 2.948% * 0.0660% (0.11 0.02 31.46) = 0.002% HN GLU- 60 - HA SER 67 15.99 +/- 0.26 0.001% * 0.3729% (0.62 0.02 0.02) = 0.000% HN ASN 12 - HA SER 67 22.12 +/- 0.38 0.000% * 0.2567% (0.43 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 25.70 +/- 0.58 0.000% * 0.2567% (0.43 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.727, support = 5.84, residual support = 48.2: O HN SER 67 - HA SER 67 2.90 +/- 0.02 99.998% * 99.6198% (0.73 5.84 48.22) = 100.000% kept HN ALA 81 - HA SER 67 17.19 +/- 0.41 0.002% * 0.3802% (0.81 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 3.24, residual support = 54.4: T HB3 MET 26 - HG LEU 68 3.50 +/- 0.68 94.383% * 94.1201% (0.27 3.24 54.40) = 99.938% kept T HG3 PRO 23 - HG LEU 68 6.00 +/- 1.03 5.322% * 0.9903% (0.47 0.02 0.02) = 0.059% HB2 LYS+ 33 - HG LEU 68 11.10 +/- 0.40 0.134% * 1.2258% (0.58 0.02 0.02) = 0.002% T HB3 GLU- 36 - HG LEU 68 14.93 +/- 0.69 0.027% * 0.9903% (0.47 0.02 0.02) = 0.000% HB2 MET 46 - HG LEU 68 14.43 +/- 1.20 0.040% * 0.5810% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HG LEU 68 14.92 +/- 0.66 0.028% * 0.4420% (0.21 0.02 0.02) = 0.000% HB ILE 9 - HG LEU 68 13.86 +/- 0.87 0.046% * 0.1999% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HG LEU 68 20.39 +/- 1.15 0.004% * 1.1621% (0.55 0.02 0.02) = 0.000% QG MET 102 - HG LEU 68 23.18 +/- 4.75 0.014% * 0.2885% (0.14 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.346, support = 0.0187, residual support = 13.4: HB2 LYS+ 69 - HG LEU 68 6.74 +/- 0.75 62.477% * 3.2074% (0.12 0.02 42.26) = 31.616% kept HG2 LYS+ 32 - HG LEU 68 9.21 +/- 0.69 10.628% * 13.5374% (0.51 0.02 0.02) = 22.699% kept QB LYS+ 32 - HG LEU 68 9.43 +/- 0.64 9.222% * 13.5374% (0.51 0.02 0.02) = 19.696% kept HB2 LEU 50 - HG LEU 68 10.69 +/- 1.28 5.915% * 14.9611% (0.56 0.02 0.02) = 13.961% kept HG LEU 35 - HG LEU 68 10.39 +/- 0.72 5.087% * 6.6630% (0.25 0.02 0.02) = 5.348% kept HB2 LEU 35 - HG LEU 68 12.10 +/- 1.14 2.339% * 6.6630% (0.25 0.02 0.02) = 2.459% HB2 LYS+ 58 - HG LEU 68 12.46 +/- 1.21 2.058% * 7.2662% (0.27 0.02 0.02) = 2.359% QB GLU- 60 - HG LEU 68 13.33 +/- 1.03 1.233% * 3.6083% (0.14 0.02 0.02) = 0.702% HB VAL 82 - HG LEU 68 17.29 +/- 1.23 0.252% * 13.5374% (0.51 0.02 0.02) = 0.538% HB3 MET 46 - HG LEU 68 14.36 +/- 0.77 0.706% * 4.0413% (0.15 0.02 0.02) = 0.450% HG3 PRO 17 - HG LEU 68 20.60 +/- 1.27 0.084% * 12.9777% (0.49 0.02 0.02) = 0.171% Distance limit 4.79 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 3.31, residual support = 19.8: O HN THR 2 - HA THR 2 2.93 +/- 0.00 99.676% * 97.6734% (0.67 3.31 19.78) = 99.999% kept HN GLY 25 - HA THR 2 7.70 +/- 0.34 0.315% * 0.2429% (0.28 0.02 0.02) = 0.001% HN LEU 71 - HA THR 2 14.77 +/- 0.35 0.006% * 0.4059% (0.46 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 2 18.04 +/- 0.32 0.002% * 0.4516% (0.51 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 35.92 +/-10.44 0.000% * 0.5300% (0.60 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 24.25 +/- 0.65 0.000% * 0.1169% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 66.80 +/-15.16 0.000% * 0.5792% (0.66 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.76, 4.21, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.186, support = 3.02, residual support = 21.9: T QB GLU- 3 - HA THR 2 4.10 +/- 0.05 99.786% * 87.8869% (0.19 3.02 21.87) = 99.996% kept QD1 LEU 71 - HA THR 2 12.85 +/- 0.30 0.106% * 1.8137% (0.58 0.02 0.02) = 0.002% HD2 LYS+ 20 - HA THR 2 15.65 +/- 0.59 0.033% * 1.1838% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 2 16.88 +/- 0.58 0.021% * 1.1001% (0.35 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 2 17.21 +/- 0.31 0.018% * 1.1838% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA THR 2 17.69 +/- 0.58 0.016% * 1.1001% (0.35 0.02 0.02) = 0.000% QB ARG+ 78 - HA THR 2 18.97 +/- 0.28 0.010% * 1.6742% (0.54 0.02 0.02) = 0.000% HB2 LEU 61 - HA THR 2 21.10 +/- 0.30 0.005% * 1.5979% (0.51 0.02 0.02) = 0.000% QB LYS+ 109 - HA THR 2 37.32 +/-10.68 0.002% * 1.7464% (0.56 0.02 0.02) = 0.000% HB2 LEU 37 - HA THR 2 23.33 +/- 0.49 0.003% * 0.7132% (0.23 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.86, residual support = 21.9: O HN GLU- 3 - HA THR 2 2.16 +/- 0.01 99.999% * 96.5763% (0.67 3.86 21.87) = 100.000% kept HN LEU 28 - HA THR 2 16.70 +/- 0.42 0.000% * 0.1712% (0.23 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 34.08 +/- 9.89 0.000% * 0.4843% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 2 28.75 +/- 6.19 0.000% * 0.4747% (0.63 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 26.30 +/- 0.36 0.000% * 0.3644% (0.49 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 25.44 +/- 0.50 0.000% * 0.2443% (0.33 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 32.26 +/- 9.03 0.000% * 0.1117% (0.15 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 29.88 +/- 0.37 0.000% * 0.4747% (0.63 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 24.73 +/- 0.41 0.000% * 0.1395% (0.19 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 34.66 +/- 0.82 0.000% * 0.4843% (0.65 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 48.69 +/-13.58 0.000% * 0.4747% (0.63 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1141 (0.83, 4.22, 28.28 ppm): 22 chemical-shift based assignments, quality = 0.696, support = 3.56, residual support = 28.3: QG1 VAL 84 - HB THR 85 3.53 +/- 0.55 82.796% * 38.5750% (0.65 3.54 28.34) = 82.128% kept QG2 VAL 84 - HB THR 85 5.04 +/- 0.35 12.069% * 57.4869% (0.92 3.69 28.34) = 17.841% kept QG2 VAL 39 - HB THR 85 6.67 +/- 1.11 4.655% * 0.2449% (0.73 0.02 0.02) = 0.029% QG2 ILE 79 - HB THR 85 12.76 +/- 0.80 0.053% * 0.3190% (0.95 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 85 12.67 +/- 0.99 0.061% * 0.2317% (0.69 0.02 0.02) = 0.000% QD1 LEU 68 - HB THR 2 10.89 +/- 0.62 0.124% * 0.0870% (0.26 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 85 11.60 +/- 1.22 0.110% * 0.0841% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 13.60 +/- 0.71 0.034% * 0.2293% (0.68 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 85 14.50 +/- 1.07 0.026% * 0.1909% (0.57 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 85 14.59 +/- 1.00 0.022% * 0.1642% (0.49 0.02 0.02) = 0.000% HG LEU 71 - HB THR 2 17.07 +/- 1.22 0.009% * 0.2811% (0.83 0.02 0.02) = 0.000% QG2 ILE 79 - HB THR 2 17.51 +/- 0.45 0.007% * 0.2665% (0.79 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 2 16.71 +/- 0.59 0.009% * 0.1595% (0.47 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 2 18.24 +/- 0.69 0.005% * 0.1371% (0.41 0.02 0.02) = 0.000% QD1 LEU 68 - HB THR 85 17.85 +/- 0.80 0.007% * 0.1041% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HB THR 85 21.43 +/- 0.62 0.002% * 0.3365% (1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 2 19.82 +/- 0.78 0.003% * 0.1935% (0.57 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 2 19.41 +/- 0.68 0.004% * 0.0702% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 23.25 +/- 0.57 0.001% * 0.1916% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HB THR 2 25.52 +/- 0.85 0.001% * 0.2601% (0.77 0.02 0.02) = 0.000% QG2 VAL 39 - HB THR 2 24.88 +/- 0.52 0.001% * 0.2046% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - HB THR 2 27.10 +/- 0.78 0.000% * 0.1822% (0.54 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 5.24, residual support = 34.3: O HN THR 85 - HB THR 85 2.34 +/- 0.18 96.132% * 98.7092% (0.83 5.24 34.28) = 99.989% kept HN VAL 84 - HB THR 85 4.06 +/- 0.32 3.840% * 0.2762% (0.61 0.02 28.34) = 0.011% HN VAL 82 - HB THR 85 9.31 +/- 0.63 0.028% * 0.1058% (0.23 0.02 0.02) = 0.000% HN VAL 84 - HB THR 2 31.77 +/- 0.76 0.000% * 0.3307% (0.73 0.02 0.02) = 0.000% HN THR 85 - HB THR 2 33.55 +/- 0.81 0.000% * 0.4514% (0.99 0.02 0.02) = 0.000% HN VAL 82 - HB THR 2 27.87 +/- 0.65 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1144 (8.20, 4.21, 28.28 ppm): 18 chemical-shift based assignments, quality = 0.603, support = 4.49, residual support = 42.8: HN GLY 86 - HB THR 85 4.02 +/- 0.21 83.717% * 57.1359% (0.61 4.62 47.13) = 89.120% kept HN GLY 87 - HB THR 85 5.39 +/- 0.06 14.757% * 39.5574% (0.57 3.38 7.18) = 10.877% kept HN ASP- 93 - HB THR 85 10.31 +/- 1.89 1.374% * 0.1161% (0.28 0.02 0.02) = 0.003% HN MET 96 - HB THR 85 15.30 +/- 1.92 0.042% * 0.1399% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB THR 85 17.93 +/- 3.94 0.050% * 0.1161% (0.28 0.02 0.02) = 0.000% HN LEU 31 - HB THR 85 16.21 +/- 0.85 0.020% * 0.2602% (0.64 0.02 0.02) = 0.000% HN GLY 64 - HB THR 85 16.55 +/- 0.79 0.018% * 0.2472% (0.61 0.02 0.02) = 0.000% HN LEU 31 - HB THR 2 17.87 +/- 1.17 0.013% * 0.3115% (0.76 0.02 0.02) = 0.000% HN GLY 64 - HB THR 2 21.30 +/- 1.48 0.004% * 0.2959% (0.73 0.02 0.02) = 0.000% HN MET 96 - HB THR 2 26.38 +/- 1.80 0.001% * 0.1675% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - HB THR 2 27.96 +/- 3.89 0.001% * 0.1390% (0.34 0.02 0.02) = 0.000% HN GLY 108 - HB THR 2 39.92 +/-12.07 0.001% * 0.1390% (0.34 0.02 0.02) = 0.000% HN GLY 108 - HB THR 85 37.61 +/- 8.58 0.001% * 0.1161% (0.28 0.02 0.02) = 0.000% HN GLY 86 - HB THR 2 35.35 +/- 0.86 0.000% * 0.2959% (0.73 0.02 0.02) = 0.000% HN ASP- 93 - HB THR 2 31.71 +/- 1.52 0.000% * 0.1390% (0.34 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 2 56.04 +/-15.23 0.000% * 0.2959% (0.73 0.02 0.02) = 0.000% HN GLY 87 - HB THR 2 36.95 +/- 0.81 0.000% * 0.2799% (0.69 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 85 55.92 +/-10.79 0.000% * 0.2472% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 1145 (8.35, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.715, support = 3.11, residual support = 21.7: HN THR 11 - QG2 THR 14 2.89 +/- 1.24 69.474% * 39.2975% (0.69 2.76 21.63) = 61.770% kept HN GLU- 3 - QG2 THR 2 3.23 +/- 0.35 29.891% * 56.5264% (0.75 3.68 21.87) = 38.228% kept HN ASP- 83 - QG2 THR 14 7.01 +/- 0.99 0.188% * 0.2741% (0.67 0.02 0.02) = 0.001% HN VAL 39 - QG2 THR 14 6.15 +/- 0.87 0.428% * 0.0575% (0.14 0.02 0.02) = 0.001% HN ASN 88 - QG2 THR 14 11.15 +/- 0.82 0.011% * 0.3282% (0.80 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 2 14.69 +/- 1.03 0.003% * 0.0697% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 14 15.30 +/- 1.00 0.002% * 0.1119% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 2 29.45 +/- 7.86 0.000% * 0.3132% (0.76 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 2 25.10 +/- 4.65 0.000% * 0.2616% (0.64 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 14 17.06 +/- 1.05 0.001% * 0.0731% (0.18 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 14 22.20 +/- 1.11 0.000% * 0.3217% (0.78 0.02 0.02) = 0.000% HN THR 11 - QG2 THR 2 22.72 +/- 1.06 0.000% * 0.2717% (0.66 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 14 43.78 +/-10.63 0.000% * 0.2741% (0.67 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 2 21.27 +/- 1.00 0.000% * 0.1068% (0.26 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 14 25.49 +/- 3.07 0.000% * 0.2741% (0.67 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 2 25.79 +/- 0.75 0.000% * 0.2616% (0.64 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 2 27.99 +/- 7.07 0.000% * 0.1068% (0.26 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 14 31.44 +/- 5.40 0.000% * 0.3282% (0.80 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 2 21.72 +/- 0.80 0.000% * 0.0549% (0.13 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 2 29.73 +/- 1.09 0.000% * 0.3132% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 2 41.16 +/-11.66 0.000% * 0.2616% (0.64 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 14 29.52 +/- 4.72 0.000% * 0.1119% (0.27 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.31, residual support = 19.8: O T QG2 THR 2 - HA THR 2 2.65 +/- 0.24 99.980% * 95.4352% (0.49 3.31 19.78) = 100.000% kept HB3 LEU 68 - HA THR 2 11.72 +/- 0.56 0.014% * 0.4502% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 15.76 +/- 0.27 0.003% * 0.6897% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 17.87 +/- 0.38 0.001% * 0.6897% (0.58 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.06 +/- 0.22 0.000% * 0.6077% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 21.80 +/- 0.20 0.000% * 0.7127% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 20.40 +/- 0.52 0.001% * 0.4183% (0.35 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 22.02 +/- 0.77 0.000% * 0.4502% (0.38 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 23.41 +/- 1.05 0.000% * 0.5462% (0.46 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.02, 4.21, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.585, support = 0.0195, residual support = 0.0195: QG1 VAL 43 - HB THR 85 7.93 +/- 0.95 81.440% * 6.7964% (0.54 0.02 0.02) = 75.068% kept QG2 THR 62 - HB THR 85 11.86 +/- 0.79 9.326% * 10.4826% (0.83 0.02 0.02) = 13.259% kept QG2 THR 10 - HB THR 85 13.60 +/- 0.71 3.331% * 10.5060% (0.84 0.02 0.02) = 4.746% kept QG1 VAL 38 - HB THR 85 12.99 +/- 1.11 4.244% * 8.0289% (0.64 0.02 0.02) = 4.622% kept QG1 VAL 38 - HB THR 2 19.44 +/- 0.46 0.453% * 9.6124% (0.76 0.02 0.02) = 0.590% QG2 THR 106 - HB THR 85 29.11 +/- 7.27 0.348% * 9.6982% (0.77 0.02 0.02) = 0.457% QG2 THR 62 - HB THR 2 22.32 +/- 0.88 0.201% * 12.5500% (1.00 0.02 0.02) = 0.341% QG2 THR 106 - HB THR 2 31.52 +/- 9.52 0.214% * 11.6109% (0.92 0.02 0.02) = 0.338% QG1 VAL 43 - HB THR 2 21.02 +/- 1.10 0.295% * 8.1367% (0.65 0.02 0.02) = 0.325% QG2 THR 10 - HB THR 2 23.25 +/- 0.57 0.148% * 12.5779% (1.00 0.02 0.02) = 0.253% Distance limit 4.55 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) kept Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.768, support = 5.27, residual support = 55.3: O HN GLU- 3 - HA GLU- 3 2.52 +/- 0.27 38.725% * 80.3506% (0.89 5.37 60.43) = 84.158% kept O HN VAL 4 - HA GLU- 3 2.45 +/- 0.18 44.478% * 10.6265% (0.12 5.06 30.78) = 12.784% kept O HN GLU- 101 - HA GLU- 101 2.90 +/- 0.02 16.767% * 6.7444% (0.11 3.55 15.49) = 3.059% kept HN ASP- 104 - HA GLU- 101 8.73 +/- 0.42 0.025% * 0.0178% (0.05 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 101 12.36 +/- 0.62 0.003% * 0.0474% (0.14 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 15.32 +/- 0.20 0.001% * 0.0614% (0.18 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 3 35.94 +/- 9.01 0.000% * 0.3095% (0.92 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 24.27 +/- 0.29 0.000% * 0.2782% (0.83 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 29.64 +/- 5.66 0.000% * 0.2484% (0.74 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 21.64 +/- 0.48 0.000% * 0.0957% (0.28 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 28.09 +/- 0.29 0.000% * 0.2484% (0.74 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 33.87 +/- 8.19 0.000% * 0.1164% (0.35 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 19.16 +/- 3.09 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 23.80 +/- 0.39 0.000% * 0.0479% (0.14 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 32.79 +/- 0.91 0.000% * 0.3095% (0.92 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 27.53 +/- 4.88 0.000% * 0.0474% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 28.83 +/- 5.99 0.000% * 0.0458% (0.14 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 26.47 +/- 4.14 0.000% * 0.0380% (0.11 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 30.33 +/- 3.20 0.000% * 0.0426% (0.13 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 24.15 +/- 3.50 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 50.99 +/-12.85 0.000% * 0.2484% (0.74 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 33.78 +/- 2.62 0.000% * 0.0380% (0.11 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 29.47 +/- 5.32 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 36.51 +/- 2.51 0.000% * 0.0147% (0.04 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.501, support = 4.08, residual support = 57.8: O T HA GLU- 3 - QB GLU- 3 2.40 +/- 0.11 94.374% * 27.0961% (0.48 4.15 60.43) = 93.188% kept T HA THR 2 - QB GLU- 3 4.10 +/- 0.05 3.941% * 29.4461% (0.71 3.02 21.87) = 4.229% kept HB THR 2 - QB GLU- 3 4.82 +/- 0.33 1.680% * 42.2042% (0.97 3.17 21.87) = 2.583% kept HA1 GLY 76 - QB GLU- 3 12.64 +/- 0.31 0.004% * 0.1842% (0.67 0.02 0.02) = 0.000% HA LYS+ 99 - QB GLU- 3 23.36 +/- 3.63 0.000% * 0.2659% (0.97 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 25.87 +/- 0.73 0.000% * 0.2659% (0.97 0.02 0.02) = 0.000% T HA GLU- 101 - QB GLU- 3 25.22 +/- 5.25 0.000% * 0.0597% (0.22 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 27.26 +/- 0.79 0.000% * 0.2050% (0.75 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 28.65 +/- 0.54 0.000% * 0.1103% (0.40 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 54.43 +/-12.73 0.000% * 0.1627% (0.60 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.63, 1.89, 36.37 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 3.84, residual support = 45.7: T QB ALA 24 - HG3 GLU- 3 2.40 +/- 0.48 99.471% * 99.0235% (0.90 3.84 45.72) = 99.997% kept QG1 VAL 4 - HG3 GLU- 3 6.18 +/- 0.23 0.514% * 0.5347% (0.93 0.02 30.78) = 0.003% QD1 LEU 31 - HG3 GLU- 3 12.38 +/- 0.79 0.009% * 0.0955% (0.17 0.02 0.02) = 0.000% QD1 LEU 35 - HG3 GLU- 3 14.03 +/- 0.58 0.004% * 0.0955% (0.17 0.02 0.02) = 0.000% QD1 ILE 48 - HG3 GLU- 3 15.85 +/- 0.58 0.002% * 0.1517% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HG3 GLU- 3 18.93 +/- 0.33 0.001% * 0.0990% (0.17 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.62, 1.79, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 5.95, residual support = 45.7: T QB ALA 24 - QB GLU- 3 2.46 +/- 0.30 99.389% * 99.4967% (0.98 5.95 45.72) = 99.998% kept QG1 VAL 4 - QB GLU- 3 5.92 +/- 0.19 0.603% * 0.2903% (0.85 0.02 30.78) = 0.002% QD1 LEU 35 - QB GLU- 3 13.32 +/- 0.46 0.005% * 0.1033% (0.30 0.02 0.02) = 0.000% T QD1 ILE 48 - QB GLU- 3 15.02 +/- 0.40 0.002% * 0.0516% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 3 18.20 +/- 0.23 0.001% * 0.0581% (0.17 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 3.63, residual support = 60.4: O T QB GLU- 3 - HG3 GLU- 3 2.39 +/- 0.03 99.994% * 98.6661% (0.95 3.63 60.43) = 100.000% kept T HB3 LYS+ 66 - HG3 GLU- 3 13.08 +/- 0.75 0.004% * 0.4880% (0.85 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 GLU- 3 15.45 +/- 0.66 0.001% * 0.4720% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 3 16.70 +/- 0.65 0.001% * 0.3738% (0.65 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.90, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 3.63, residual support = 60.4: O T HG3 GLU- 3 - QB GLU- 3 2.39 +/- 0.03 99.380% * 96.9243% (0.95 3.63 60.43) = 99.999% kept HB2 LYS+ 69 - QB GLU- 3 5.67 +/- 0.39 0.613% * 0.1381% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 66 - QB GLU- 3 12.92 +/- 0.69 0.004% * 0.3360% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB GLU- 3 16.89 +/- 0.45 0.001% * 0.4627% (0.82 0.02 0.02) = 0.000% QB GLU- 101 - QB GLU- 3 22.47 +/- 5.11 0.000% * 0.4968% (0.88 0.02 0.02) = 0.000% QB GLU- 98 - QB GLU- 3 19.45 +/- 2.97 0.001% * 0.2914% (0.52 0.02 0.02) = 0.000% QB GLU- 94 - QB GLU- 3 19.74 +/- 0.91 0.000% * 0.2696% (0.48 0.02 0.02) = 0.000% HB VAL 39 - QB GLU- 3 22.40 +/- 0.54 0.000% * 0.3805% (0.67 0.02 0.02) = 0.000% QB GLU- 60 - QB GLU- 3 18.69 +/- 0.35 0.000% * 0.1233% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - QB GLU- 3 23.43 +/- 0.77 0.000% * 0.4233% (0.75 0.02 0.02) = 0.000% HB3 GLN 56 - QB GLU- 3 21.13 +/- 0.46 0.000% * 0.1540% (0.27 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1155 (2.18, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 3.7, residual support = 60.4: O HG2 GLU- 3 - QB GLU- 3 2.41 +/- 0.03 99.707% * 94.7941% (0.79 3.70 60.43) = 99.998% kept HB2 LEU 68 - QB GLU- 3 7.27 +/- 0.89 0.170% * 0.6057% (0.93 0.02 0.02) = 0.001% HG LEU 68 - QB GLU- 3 8.44 +/- 0.83 0.065% * 0.5554% (0.85 0.02 0.02) = 0.000% HB2 MET 26 - QB GLU- 3 8.54 +/- 0.51 0.054% * 0.5554% (0.85 0.02 0.02) = 0.000% HG3 GLU- 19 - QB GLU- 3 17.05 +/- 0.33 0.001% * 0.6057% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 19.70 +/- 3.71 0.001% * 0.6403% (0.98 0.02 0.02) = 0.000% QG GLU- 101 - QB GLU- 3 22.37 +/- 4.97 0.000% * 0.6346% (0.97 0.02 0.02) = 0.000% T HB ILE 48 - QB GLU- 3 17.26 +/- 0.30 0.001% * 0.3625% (0.56 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 20.71 +/- 0.70 0.000% * 0.5127% (0.79 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 23.89 +/- 0.67 0.000% * 0.5554% (0.85 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 22.49 +/- 0.80 0.000% * 0.1780% (0.27 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1156 (2.18, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.612, support = 4.15, residual support = 51.0: O T HG2 GLU- 3 - HA GLU- 3 2.82 +/- 0.55 32.188% * 84.7482% (0.74 4.46 60.43) = 78.916% kept O T QG GLU- 101 - HA GLU- 101 2.34 +/- 0.41 67.404% * 10.8118% (0.14 3.00 15.49) = 21.083% kept T QG GLU- 98 - HA GLU- 101 6.78 +/- 1.42 0.370% * 0.0727% (0.14 0.02 0.02) = 0.001% HB2 LEU 68 - HA GLU- 3 8.99 +/- 0.67 0.019% * 0.4494% (0.87 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 3 10.33 +/- 0.77 0.009% * 0.4121% (0.80 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 3 10.38 +/- 0.38 0.008% * 0.4121% (0.80 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 3 17.27 +/- 0.32 0.000% * 0.4494% (0.87 0.02 0.02) = 0.000% T QG GLU- 98 - HA GLU- 3 23.58 +/- 4.03 0.000% * 0.4751% (0.92 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 19.83 +/- 0.26 0.000% * 0.2690% (0.52 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 3 26.52 +/- 5.37 0.000% * 0.4709% (0.91 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 23.40 +/- 0.74 0.000% * 0.3804% (0.74 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 19.45 +/- 3.45 0.000% * 0.0582% (0.11 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 21.16 +/- 4.52 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 3 26.72 +/- 0.70 0.000% * 0.4121% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 19.50 +/- 3.88 0.000% * 0.0202% (0.04 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 22.95 +/- 3.99 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 24.61 +/- 4.14 0.000% * 0.0688% (0.13 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 25.34 +/- 0.78 0.000% * 0.1321% (0.26 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 22.61 +/- 2.15 0.000% * 0.0412% (0.08 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 26.45 +/- 3.10 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 29.17 +/- 5.60 0.000% * 0.0582% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 33.54 +/- 3.96 0.000% * 0.0688% (0.13 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 4.15, residual support = 60.4: O T QB GLU- 3 - HA GLU- 3 2.40 +/- 0.11 99.995% * 98.5847% (0.92 4.15 60.43) = 100.000% kept HD2 LYS+ 20 - HA GLU- 3 15.10 +/- 0.52 0.002% * 0.4121% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 3 15.31 +/- 0.37 0.002% * 0.4260% (0.83 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 18.70 +/- 0.31 0.000% * 0.3263% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 21.06 +/- 4.28 0.001% * 0.0652% (0.13 0.02 0.02) = 0.000% T QB GLU- 3 - HA GLU- 101 25.22 +/- 5.25 0.000% * 0.0727% (0.14 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 22.92 +/- 2.01 0.000% * 0.0499% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 26.84 +/- 3.71 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.90, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.746, support = 3.91, residual support = 51.9: O T HG3 GLU- 3 - HA GLU- 3 2.88 +/- 0.35 30.719% * 88.0374% (0.89 4.12 60.43) = 81.117% kept O QB GLU- 101 - HA GLU- 101 2.47 +/- 0.13 69.017% * 9.1218% (0.13 3.00 15.49) = 18.883% kept HB2 LYS+ 69 - HA GLU- 3 8.24 +/- 0.58 0.064% * 0.1105% (0.23 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 101 7.26 +/- 1.25 0.194% * 0.0357% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 3 16.44 +/- 0.67 0.001% * 0.2687% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 3 19.60 +/- 0.40 0.000% * 0.3700% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 16.54 +/- 2.89 0.002% * 0.0566% (0.12 0.02 0.02) = 0.000% QB GLU- 101 - HA GLU- 3 26.61 +/- 5.51 0.000% * 0.3973% (0.83 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 3 23.29 +/- 3.20 0.000% * 0.2331% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 20.56 +/- 3.90 0.001% * 0.0411% (0.09 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 3 23.38 +/- 0.98 0.000% * 0.2156% (0.45 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 3 24.85 +/- 0.57 0.000% * 0.3043% (0.63 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 101 17.74 +/- 1.35 0.001% * 0.0330% (0.07 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 3 26.36 +/- 0.79 0.000% * 0.3385% (0.70 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 21.46 +/- 0.34 0.000% * 0.0986% (0.21 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 23.13 +/- 0.58 0.000% * 0.1232% (0.26 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 24.00 +/- 3.77 0.000% * 0.0466% (0.10 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 101 25.46 +/- 2.91 0.000% * 0.0518% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 28.89 +/- 5.34 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 25.77 +/- 5.17 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 23.47 +/- 1.91 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 36.93 +/- 2.30 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1159 (0.65, 4.22, 56.75 ppm): 10 chemical-shift based assignments, quality = 0.191, support = 5.16, residual support = 42.2: T QB ALA 24 - HA GLU- 3 3.96 +/- 0.11 87.800% * 30.0428% (0.14 5.24 45.72) = 76.236% kept QG1 VAL 4 - HA GLU- 3 5.53 +/- 0.13 12.086% * 68.0236% (0.35 4.88 30.78) = 23.762% kept QD1 LEU 31 - HA GLU- 3 13.48 +/- 0.58 0.060% * 0.7166% (0.89 0.02 0.02) = 0.001% QD1 ILE 48 - HA GLU- 3 16.97 +/- 0.39 0.015% * 0.7426% (0.92 0.02 0.02) = 0.000% QD1 LEU 31 - HA GLU- 101 18.56 +/- 2.09 0.011% * 0.1097% (0.14 0.02 0.02) = 0.000% QD1 ILE 48 - HA GLU- 101 18.87 +/- 2.16 0.010% * 0.1137% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 3 19.68 +/- 0.14 0.006% * 0.1655% (0.21 0.02 0.02) = 0.000% QG1 VAL 4 - HA GLU- 101 23.08 +/- 4.03 0.004% * 0.0427% (0.05 0.02 0.02) = 0.000% T QB ALA 24 - HA GLU- 101 22.27 +/- 4.26 0.007% * 0.0175% (0.02 0.02 0.02) = 0.000% T QG2 THR 10 - HA GLU- 101 26.54 +/- 2.35 0.001% * 0.0253% (0.03 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.547, support = 5.27, residual support = 56.7: O HN GLU- 3 - QB GLU- 3 3.08 +/- 0.08 84.665% * 54.8319% (0.56 5.32 60.43) = 87.429% kept HN VAL 4 - QB GLU- 3 4.10 +/- 0.02 15.328% * 43.5466% (0.48 4.92 30.78) = 12.571% kept HN ASP- 105 - QB GLU- 3 30.83 +/- 8.18 0.001% * 0.2499% (0.67 0.02 0.02) = 0.000% HN LEU 50 - QB GLU- 3 17.28 +/- 0.30 0.003% * 0.1012% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - QB GLU- 3 28.91 +/- 7.51 0.001% * 0.3039% (0.82 0.02 0.02) = 0.000% HN THR 11 - QB GLU- 3 22.40 +/- 0.33 0.001% * 0.3442% (0.93 0.02 0.02) = 0.000% HN GLU- 101 - QB GLU- 3 25.01 +/- 5.28 0.001% * 0.1241% (0.34 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 25.22 +/- 0.34 0.000% * 0.1241% (0.34 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 29.18 +/- 0.86 0.000% * 0.2499% (0.67 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 44.62 +/-11.36 0.000% * 0.1241% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.36, 2.19, 36.37 ppm): 50 chemical-shift based assignments, quality = 0.417, support = 4.04, residual support = 34.5: HN GLU- 101 - QG GLU- 101 3.24 +/- 0.50 58.416% * 14.7521% (0.29 3.55 15.49) = 44.339% kept HN GLU- 3 - HG2 GLU- 3 4.19 +/- 0.67 20.012% * 35.9906% (0.54 4.68 60.43) = 37.057% kept HN VAL 4 - HG2 GLU- 3 4.32 +/- 0.10 10.470% * 28.6041% (0.46 4.33 30.78) = 15.409% kept HN ASN 88 - QG GLU- 89 5.09 +/- 0.28 3.896% * 15.7860% (0.54 2.05 14.37) = 3.164% kept HN ASP- 83 - QG GLU- 89 5.45 +/- 1.20 5.372% * 0.0766% (0.27 0.02 0.02) = 0.021% HN GLU- 101 - QG GLU- 98 6.64 +/- 1.02 1.272% * 0.0638% (0.22 0.02 0.02) = 0.004% HN ASP- 104 - QG GLU- 101 8.51 +/- 1.06 0.306% * 0.2036% (0.71 0.02 0.02) = 0.003% HN THR 11 - QG GLU- 89 9.50 +/- 0.50 0.102% * 0.2125% (0.74 0.02 0.02) = 0.001% HN ASP- 105 - QG GLU- 101 11.76 +/- 1.20 0.034% * 0.1675% (0.59 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 89 10.91 +/- 0.94 0.055% * 0.0625% (0.22 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 98 13.73 +/- 1.63 0.011% * 0.1562% (0.55 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 19 11.91 +/- 0.58 0.024% * 0.0488% (0.17 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 98 16.81 +/- 1.81 0.003% * 0.1284% (0.45 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 98 21.11 +/- 3.03 0.001% * 0.1284% (0.45 0.02 0.02) = 0.000% HN LEU 50 - HG2 GLU- 3 18.37 +/- 0.93 0.002% * 0.0755% (0.26 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 15.10 +/- 0.38 0.006% * 0.0251% (0.09 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 101 24.27 +/- 4.28 0.001% * 0.1675% (0.59 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 98 22.96 +/- 4.35 0.001% * 0.1059% (0.37 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 101 25.60 +/- 5.72 0.001% * 0.1380% (0.48 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 98 20.18 +/- 2.46 0.001% * 0.0638% (0.22 0.02 0.02) = 0.000% HN THR 11 - HG2 GLU- 3 24.24 +/- 0.82 0.000% * 0.2567% (0.90 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 98 23.62 +/- 2.19 0.000% * 0.1769% (0.62 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 17.54 +/- 0.47 0.002% * 0.0292% (0.10 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 101 23.34 +/- 3.60 0.001% * 0.0832% (0.29 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 98 23.25 +/- 3.87 0.001% * 0.0910% (0.32 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 101 26.14 +/- 5.14 0.000% * 0.1187% (0.42 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 101 26.79 +/- 3.05 0.000% * 0.2306% (0.81 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 98 20.47 +/- 1.98 0.001% * 0.0520% (0.18 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 17.15 +/- 0.88 0.003% * 0.0143% (0.05 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLU- 3 33.49 +/- 7.86 0.000% * 0.2267% (0.79 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 3 35.69 +/- 8.60 0.000% * 0.1864% (0.65 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 25.61 +/- 0.68 0.000% * 0.1094% (0.38 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 18.85 +/- 0.54 0.002% * 0.0176% (0.06 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLU- 3 28.89 +/- 5.63 0.000% * 0.0926% (0.32 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 89 31.81 +/- 4.81 0.000% * 0.1877% (0.66 0.02 0.02) = 0.000% HN GLU- 101 - QG GLU- 89 26.21 +/- 2.93 0.000% * 0.0766% (0.27 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 24.98 +/- 2.49 0.000% * 0.0678% (0.24 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 27.35 +/- 0.67 0.000% * 0.1272% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 89 34.37 +/- 5.49 0.000% * 0.1543% (0.54 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 27.64 +/- 0.99 0.000% * 0.0926% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 32.12 +/- 1.46 0.000% * 0.1864% (0.65 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 24.33 +/- 0.76 0.000% * 0.0354% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 30.66 +/- 2.71 0.000% * 0.0832% (0.29 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 35.14 +/- 3.53 0.000% * 0.0638% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 49.41 +/- 9.92 0.000% * 0.0766% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 37.53 +/- 6.10 0.000% * 0.0431% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 39.58 +/- 6.96 0.000% * 0.0354% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 19 33.19 +/- 4.02 0.000% * 0.0176% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 51.13 +/-12.36 0.000% * 0.0926% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 53.73 +/-12.71 0.000% * 0.0176% (0.06 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1162 (8.36, 1.89, 36.37 ppm): 10 chemical-shift based assignments, quality = 0.492, support = 5.31, residual support = 42.5: HN VAL 4 - HG3 GLU- 3 4.24 +/- 0.12 62.856% * 46.8954% (0.46 5.43 30.78) = 60.646% kept HN GLU- 3 - HG3 GLU- 3 4.66 +/- 0.36 37.124% * 51.5233% (0.54 5.13 60.43) = 39.354% kept HN LEU 50 - HG3 GLU- 3 17.58 +/- 0.44 0.012% * 0.0987% (0.26 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 3 23.58 +/- 0.36 0.002% * 0.3357% (0.90 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 3 35.56 +/- 8.34 0.002% * 0.2437% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 3 33.32 +/- 7.60 0.001% * 0.2964% (0.79 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 3 28.63 +/- 5.37 0.002% * 0.1210% (0.32 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 3 26.96 +/- 0.44 0.001% * 0.1210% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 3 31.41 +/- 1.14 0.000% * 0.2437% (0.65 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 3 51.11 +/-12.03 0.000% * 0.1210% (0.32 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.08 A, kept. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.22, support = 5.37, residual support = 87.4: O HN VAL 4 - HB VAL 4 2.94 +/- 0.37 92.709% * 51.7252% (0.22 5.45 91.37) = 93.396% kept HN GLU- 3 - HB VAL 4 4.79 +/- 0.34 7.286% * 46.5366% (0.25 4.21 30.78) = 6.604% kept HN THR 11 - HB VAL 4 20.49 +/- 0.41 0.001% * 0.3690% (0.42 0.02 0.02) = 0.000% HN LEU 50 - HB VAL 4 18.12 +/- 0.38 0.002% * 0.1084% (0.12 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 4 34.44 +/- 8.40 0.000% * 0.2679% (0.31 0.02 0.02) = 0.000% HN ASP- 104 - HB VAL 4 32.40 +/- 7.48 0.000% * 0.3258% (0.37 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 24.65 +/- 0.63 0.000% * 0.1330% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 4 28.14 +/- 5.06 0.000% * 0.1330% (0.15 0.02 0.02) = 0.000% HN ASN 88 - HB VAL 4 29.68 +/- 0.81 0.000% * 0.2679% (0.31 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 49.57 +/-12.51 0.000% * 0.1330% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 5.71, residual support = 69.5: HN TYR 5 - HB VAL 4 3.67 +/- 0.10 99.983% * 99.6054% (0.44 5.71 69.49) = 100.000% kept HN MET 18 - HB VAL 4 16.83 +/- 0.52 0.011% * 0.2848% (0.36 0.02 0.02) = 0.000% HN THR 62 - HB VAL 4 18.93 +/- 0.66 0.005% * 0.1098% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.06 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.34, residual support = 69.5: HN TYR 5 - QG1 VAL 4 2.12 +/- 0.11 99.997% * 99.6924% (0.98 7.34 69.49) = 100.000% kept HN MET 18 - QG1 VAL 4 12.70 +/- 0.39 0.002% * 0.2220% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG1 VAL 4 14.89 +/- 0.31 0.001% * 0.0856% (0.31 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1166 (8.85, 0.71, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.71, residual support = 69.5: HN TYR 5 - QG2 VAL 4 4.18 +/- 0.08 99.931% * 99.6054% (0.98 5.71 69.49) = 100.000% kept HN MET 18 - QG2 VAL 4 15.18 +/- 0.44 0.045% * 0.2848% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG2 VAL 4 16.77 +/- 0.34 0.024% * 0.1098% (0.31 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 2 structures by 0.19 A, kept. Peak 1167 (8.38, 0.71, 61.60 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 91.4: HN VAL 4 - QG2 VAL 4 2.02 +/- 0.16 99.999% * 99.1606% (1.00 6.14 91.37) = 100.000% kept HN LEU 50 - QG2 VAL 4 16.33 +/- 0.27 0.000% * 0.2982% (0.92 0.02 0.02) = 0.000% HN ASP- 104 - QG2 VAL 4 26.84 +/- 6.64 0.000% * 0.2698% (0.84 0.02 0.02) = 0.000% HN THR 11 - QG2 VAL 4 18.27 +/- 0.29 0.000% * 0.0997% (0.31 0.02 0.02) = 0.000% HN GLU- 98 - QG2 VAL 4 21.23 +/- 2.23 0.000% * 0.0997% (0.31 0.02 0.02) = 0.000% HN ARG+ 110 - QG2 VAL 4 36.56 +/- 9.51 0.000% * 0.0719% (0.22 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1168 (8.00, 0.71, 61.60 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.72, residual support = 34.8: HN ALA 24 - QG2 VAL 4 4.14 +/- 0.18 99.946% * 99.3329% (1.00 5.72 34.81) = 100.000% kept HN ALA 65 - QG2 VAL 4 15.16 +/- 0.41 0.042% * 0.2907% (0.84 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 4 34.54 +/- 9.11 0.006% * 0.3292% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - QG2 VAL 4 21.11 +/- 0.35 0.006% * 0.0471% (0.14 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 1169 (4.53, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.15, residual support = 25.0: HA PRO 23 - QG2 VAL 4 3.27 +/- 0.32 99.747% * 97.2056% (0.99 4.15 24.98) = 99.999% kept HA LYS+ 20 - QG2 VAL 4 9.19 +/- 0.14 0.233% * 0.4474% (0.95 0.02 0.02) = 0.001% HB THR 10 - QG2 VAL 4 16.22 +/- 0.25 0.008% * 0.1179% (0.25 0.02 0.02) = 0.000% HB THR 11 - QG2 VAL 4 18.89 +/- 0.27 0.003% * 0.2677% (0.57 0.02 0.02) = 0.000% HA SER 45 - QG2 VAL 4 22.06 +/- 0.29 0.001% * 0.4366% (0.92 0.02 0.02) = 0.000% HA THR 41 - QG2 VAL 4 22.22 +/- 0.30 0.001% * 0.4474% (0.95 0.02 0.02) = 0.000% HA TYR 100 - QG2 VAL 4 23.12 +/- 4.29 0.002% * 0.2302% (0.49 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 4 20.39 +/- 1.31 0.002% * 0.1460% (0.31 0.02 0.02) = 0.000% HA PHE 91 - QG2 VAL 4 24.32 +/- 1.27 0.001% * 0.4241% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - QG2 VAL 4 21.48 +/- 0.40 0.001% * 0.1944% (0.41 0.02 0.02) = 0.000% HA THR 14 - QG2 VAL 4 22.16 +/- 0.35 0.001% * 0.0828% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 1170 (4.53, 0.63, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.92, residual support = 25.0: HA PRO 23 - QG1 VAL 4 2.65 +/- 0.30 99.618% * 98.5169% (0.99 7.92 24.98) = 99.999% kept HA LYS+ 20 - QG1 VAL 4 6.92 +/- 0.13 0.369% * 0.2374% (0.95 0.02 0.02) = 0.001% HB THR 10 - QG1 VAL 4 13.67 +/- 0.24 0.006% * 0.0626% (0.25 0.02 0.02) = 0.000% HB THR 11 - QG1 VAL 4 16.33 +/- 0.29 0.002% * 0.1421% (0.57 0.02 0.02) = 0.000% HA THR 41 - QG1 VAL 4 19.95 +/- 0.32 0.001% * 0.2374% (0.95 0.02 0.02) = 0.000% HA SER 45 - QG1 VAL 4 19.90 +/- 0.28 0.001% * 0.2317% (0.92 0.02 0.02) = 0.000% HA PHE 91 - QG1 VAL 4 22.14 +/- 1.24 0.000% * 0.2251% (0.90 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 4 19.11 +/- 1.40 0.001% * 0.0775% (0.31 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 4 19.60 +/- 0.36 0.001% * 0.1032% (0.41 0.02 0.02) = 0.000% HA TYR 100 - QG1 VAL 4 22.34 +/- 3.79 0.001% * 0.1222% (0.49 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 4 19.65 +/- 0.35 0.001% * 0.0440% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 6.71, residual support = 25.0: HA PRO 23 - HA VAL 4 1.79 +/- 0.06 99.998% * 98.2547% (0.87 6.71 24.98) = 100.000% kept HA LYS+ 20 - HA VAL 4 10.82 +/- 0.28 0.002% * 0.2794% (0.83 0.02 0.02) = 0.000% HB THR 10 - HA VAL 4 17.63 +/- 0.19 0.000% * 0.0737% (0.22 0.02 0.02) = 0.000% HB THR 11 - HA VAL 4 20.91 +/- 0.38 0.000% * 0.1672% (0.50 0.02 0.02) = 0.000% HA SER 45 - HA VAL 4 24.10 +/- 0.31 0.000% * 0.2727% (0.81 0.02 0.02) = 0.000% HA TYR 100 - HA VAL 4 26.23 +/- 4.63 0.000% * 0.1438% (0.43 0.02 0.02) = 0.000% HA THR 41 - HA VAL 4 25.20 +/- 0.34 0.000% * 0.2794% (0.83 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 21.92 +/- 1.53 0.000% * 0.0912% (0.27 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 4 26.32 +/- 1.47 0.000% * 0.2649% (0.79 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 22.88 +/- 0.35 0.000% * 0.1214% (0.36 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 25.45 +/- 0.39 0.000% * 0.0517% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 7.24, residual support = 34.8: HN ALA 24 - HA VAL 4 2.31 +/- 0.34 99.998% * 99.3598% (0.76 7.24 34.81) = 100.000% kept HN ALA 65 - HA VAL 4 15.28 +/- 0.41 0.002% * 0.3166% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HA VAL 4 23.24 +/- 0.46 0.000% * 0.1188% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 41.47 +/-10.04 0.000% * 0.2048% (0.57 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 6.14, residual support = 69.5: O HN TYR 5 - HA VAL 4 2.33 +/- 0.03 99.999% * 99.6327% (0.86 6.14 69.49) = 100.000% kept HN MET 18 - HA VAL 4 17.20 +/- 0.45 0.001% * 0.2651% (0.70 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 17.05 +/- 0.35 0.001% * 0.1022% (0.27 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.731, support = 6.08, residual support = 91.4: O HN VAL 4 - HA VAL 4 2.92 +/- 0.02 91.996% * 98.7612% (0.73 6.08 91.37) = 99.991% kept HN GLU- 3 - HA VAL 4 4.47 +/- 0.36 8.000% * 0.0970% (0.22 0.02 30.78) = 0.009% HN LEU 50 - HA VAL 4 16.65 +/- 0.35 0.003% * 0.2359% (0.53 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 20.36 +/- 0.33 0.001% * 0.2516% (0.57 0.02 0.02) = 0.000% HN ASP- 104 - HA VAL 4 31.43 +/- 7.26 0.000% * 0.3890% (0.88 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 33.63 +/- 8.08 0.001% * 0.1327% (0.30 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 28.77 +/- 0.80 0.000% * 0.1327% (0.30 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1175 (8.37, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.816, support = 6.1, residual support = 89.3: HN VAL 4 - QG1 VAL 4 3.66 +/- 0.16 88.358% * 84.0846% (0.84 6.25 91.37) = 97.719% kept HN GLU- 3 - QG1 VAL 4 5.20 +/- 0.24 11.584% * 14.9692% (0.25 3.73 30.78) = 2.281% HN LEU 50 - QG1 VAL 4 14.19 +/- 0.30 0.026% * 0.1955% (0.61 0.02 0.02) = 0.000% HN THR 11 - QG1 VAL 4 15.69 +/- 0.29 0.014% * 0.2085% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - QG1 VAL 4 26.47 +/- 5.92 0.004% * 0.3223% (1.00 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 4 28.22 +/- 6.64 0.012% * 0.1099% (0.34 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 4 23.41 +/- 0.62 0.001% * 0.1099% (0.34 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.06 A, kept. Peak 1176 (5.38, 0.63, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 5.05, residual support = 59.9: T HA LYS+ 21 - QG1 VAL 4 3.76 +/- 0.15 50.673% * 77.5583% (0.65 4.97 57.17) = 78.024% kept T HA TYR 5 - QG1 VAL 4 3.80 +/- 0.34 49.327% * 22.4417% (0.18 5.31 69.49) = 21.976% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1177 (1.30, 1.69, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 3.96, residual support = 57.2: QG LYS+ 21 - HB VAL 4 3.70 +/- 0.30 88.618% * 41.8997% (0.29 4.00 57.17) = 85.604% kept HB3 LYS+ 21 - HB VAL 4 5.79 +/- 0.77 11.019% * 56.6639% (0.42 3.70 57.17) = 14.395% kept HB3 LEU 31 - HB VAL 4 10.94 +/- 1.10 0.184% * 0.1576% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 20 - HB VAL 4 12.48 +/- 0.38 0.065% * 0.1331% (0.18 0.02 0.02) = 0.000% HG13 ILE 79 - HB VAL 4 12.14 +/- 0.56 0.078% * 0.0641% (0.09 0.02 0.02) = 0.000% HG12 ILE 48 - HB VAL 4 17.37 +/- 1.06 0.009% * 0.3063% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.98 +/- 0.27 0.010% * 0.1259% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 18.07 +/- 0.32 0.007% * 0.1258% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB VAL 4 18.21 +/- 0.48 0.006% * 0.1105% (0.15 0.02 0.02) = 0.000% QG LYS+ 92 - HB VAL 4 25.93 +/- 1.50 0.001% * 0.2989% (0.41 0.02 0.02) = 0.000% QG LYS+ 99 - HB VAL 4 24.11 +/- 3.75 0.002% * 0.0641% (0.09 0.02 0.02) = 0.000% QB ALA 116 - HB VAL 4 50.58 +/-11.26 0.000% * 0.0500% (0.07 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.448, support = 7.63, residual support = 57.2: T QD LYS+ 21 - QG1 VAL 4 1.97 +/- 0.20 98.147% * 97.1630% (0.45 7.63 57.17) = 99.996% kept T HB2 LYS+ 21 - QG1 VAL 4 3.91 +/- 0.08 1.838% * 0.2132% (0.38 0.02 57.17) = 0.004% HG12 ILE 9 - QG1 VAL 4 9.45 +/- 0.52 0.010% * 0.5669% (1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QG1 VAL 4 12.26 +/- 0.30 0.002% * 0.5095% (0.90 0.02 0.02) = 0.000% T QD LYS+ 32 - QG1 VAL 4 12.54 +/- 0.46 0.002% * 0.3902% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.36 +/- 0.34 0.001% * 0.4965% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 47 - QG1 VAL 4 17.54 +/- 0.42 0.000% * 0.5483% (0.97 0.02 0.02) = 0.000% T QD LYS+ 118 - QG1 VAL 4 50.47 +/-10.17 0.000% * 0.1124% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.30, 0.63, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 8.05, residual support = 57.2: QG LYS+ 21 - QG1 VAL 4 1.98 +/- 0.59 83.246% * 59.5728% (0.87 8.29 57.17) = 88.230% kept T HB3 LYS+ 21 - QG1 VAL 4 3.45 +/- 0.57 16.703% * 39.6085% (0.76 6.26 57.17) = 11.770% kept T HB3 LEU 31 - QG1 VAL 4 7.98 +/- 0.52 0.024% * 0.1203% (0.73 0.02 0.02) = 0.000% HG13 ILE 79 - QG1 VAL 4 9.00 +/- 0.44 0.011% * 0.0622% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG1 VAL 4 8.91 +/- 0.32 0.013% * 0.0369% (0.22 0.02 0.02) = 0.000% HG12 ILE 48 - QG1 VAL 4 13.31 +/- 0.52 0.001% * 0.1653% (1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 4 13.09 +/- 0.20 0.001% * 0.0669% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.36 +/- 0.34 0.001% * 0.0593% (0.36 0.02 0.02) = 0.000% QG LYS+ 99 - QG1 VAL 4 19.54 +/- 3.21 0.000% * 0.0622% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 58 - QG1 VAL 4 14.62 +/- 0.50 0.001% * 0.0290% (0.18 0.02 0.02) = 0.000% QG LYS+ 92 - QG1 VAL 4 20.77 +/- 1.13 0.000% * 0.1656% (1.00 0.02 0.02) = 0.000% QB ALA 116 - QG1 VAL 4 41.93 +/- 8.84 0.000% * 0.0511% (0.31 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.50, 0.71, 61.60 ppm): 8 chemical-shift based assignments, quality = 0.446, support = 1.51, residual support = 57.2: QD LYS+ 21 - QG2 VAL 4 3.20 +/- 0.37 97.151% * 44.5452% (0.45 1.50 57.17) = 96.946% kept HB2 LYS+ 21 - QG2 VAL 4 5.93 +/- 0.20 2.761% * 49.3365% (0.38 1.98 57.17) = 3.052% kept HG12 ILE 9 - QG2 VAL 4 11.96 +/- 0.51 0.044% * 1.3218% (1.00 0.02 0.02) = 0.001% QG LYS+ 33 - QG2 VAL 4 13.77 +/- 0.36 0.020% * 1.1881% (0.90 0.02 0.02) = 0.001% QD LYS+ 32 - QG2 VAL 4 14.23 +/- 0.50 0.016% * 0.9100% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG2 VAL 4 16.28 +/- 0.31 0.006% * 1.1577% (0.87 0.02 0.02) = 0.000% T HB3 ARG+ 47 - QG2 VAL 4 19.95 +/- 0.39 0.002% * 1.2785% (0.97 0.02 0.02) = 0.000% QD LYS+ 118 - QG2 VAL 4 50.28 +/-10.71 0.000% * 0.2622% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1181 (4.22, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.906, support = 3.96, residual support = 29.0: HA GLU- 3 - QG2 VAL 4 3.76 +/- 0.24 49.106% * 91.3365% (0.95 4.14 30.78) = 94.279% kept HA THR 2 - QG2 VAL 4 3.78 +/- 0.21 45.623% * 5.9266% (0.25 1.02 0.02) = 5.684% kept HB THR 2 - QG2 VAL 4 5.71 +/- 0.54 4.804% * 0.3565% (0.76 0.02 0.02) = 0.036% HA MET 26 - QG2 VAL 4 8.56 +/- 0.38 0.346% * 0.1591% (0.34 0.02 0.02) = 0.001% HA1 GLY 76 - QG2 VAL 4 10.27 +/- 0.57 0.115% * 0.1039% (0.22 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 VAL 4 22.33 +/- 3.16 0.002% * 0.3565% (0.76 0.02 0.02) = 0.000% HA GLU- 101 - QG2 VAL 4 23.78 +/- 4.60 0.002% * 0.3205% (0.69 0.02 0.02) = 0.000% HB THR 85 - QG2 VAL 4 24.03 +/- 0.91 0.001% * 0.4624% (0.99 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 VAL 4 24.48 +/- 0.49 0.001% * 0.3565% (0.76 0.02 0.02) = 0.000% HA GLU- 94 - QG2 VAL 4 22.28 +/- 0.49 0.001% * 0.1591% (0.34 0.02 0.02) = 0.000% HA ALA 116 - QG2 VAL 4 50.07 +/-11.41 0.000% * 0.4624% (0.99 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.413, support = 3.56, residual support = 57.2: QD LYS+ 21 - HB VAL 4 3.41 +/- 0.42 99.913% * 97.3325% (0.41 3.56 57.17) = 100.000% kept HG12 ILE 9 - HB VAL 4 13.08 +/- 0.62 0.038% * 0.4306% (0.32 0.02 0.02) = 0.000% QD LYS+ 32 - HB VAL 4 16.22 +/- 0.91 0.012% * 0.5930% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB VAL 4 15.58 +/- 0.92 0.016% * 0.2226% (0.17 0.02 0.02) = 0.000% QG LYS+ 33 - HB VAL 4 15.97 +/- 0.85 0.013% * 0.2438% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 18.07 +/- 0.32 0.005% * 0.4819% (0.36 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB VAL 4 22.52 +/- 0.68 0.001% * 0.3120% (0.24 0.02 0.02) = 0.000% QD LYS+ 118 - HB VAL 4 60.86 +/-12.85 0.000% * 0.3836% (0.29 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 3.76, residual support = 52.1: QD2 LEU 7 - HA TYR 5 3.88 +/- 0.35 99.504% * 98.9553% (0.73 3.76 52.07) = 99.998% kept QD2 LEU 28 - HA TYR 5 11.01 +/- 1.03 0.256% * 0.5266% (0.73 0.02 0.02) = 0.001% QD2 LEU 61 - HA TYR 5 11.18 +/- 0.39 0.200% * 0.2170% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.57 +/- 0.19 0.040% * 0.3011% (0.42 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.544, support = 5.1, residual support = 68.6: T QG1 VAL 4 - HA TYR 5 3.80 +/- 0.34 76.746% * 78.2420% (0.56 5.31 69.49) = 92.548% kept QB ALA 24 - HA TYR 5 4.70 +/- 0.12 22.886% * 21.1213% (0.33 2.45 57.15) = 7.450% kept QD1 LEU 31 - HA TYR 5 9.93 +/- 0.62 0.290% * 0.2492% (0.48 0.02 0.02) = 0.001% QD1 ILE 48 - HA TYR 5 13.04 +/- 0.38 0.052% * 0.3085% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.57 +/- 0.19 0.025% * 0.0790% (0.15 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1185 (2.74, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 3.84, residual support = 122.9: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 99.914% * 99.5139% (0.79 3.84 122.86) = 100.000% kept T HB2 TYR 5 - HB3 ASP- 6 5.71 +/- 0.22 0.086% * 0.0831% (0.13 0.02 48.62) = 0.000% HG2 GLU- 36 - HB3 TYR 5 18.56 +/- 0.47 0.000% * 0.3474% (0.53 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 20.87 +/- 0.57 0.000% * 0.0557% (0.08 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1186 (2.59, 2.75, 40.57 ppm): 16 chemical-shift based assignments, quality = 0.559, support = 3.79, residual support = 118.3: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 49.731% * 91.3910% (0.59 3.84 122.86) = 94.227% kept O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 49.735% * 5.5946% (0.05 3.01 44.80) = 5.769% kept HB3 ASP- 75 - HB2 TYR 5 4.06 +/- 0.57 0.456% * 0.4644% (0.58 0.02 65.40) = 0.004% T HB3 ASP- 6 - HB2 TYR 5 5.71 +/- 0.22 0.043% * 0.3456% (0.43 0.02 48.62) = 0.000% HB3 ASP- 75 - HB2 ASP- 6 6.49 +/- 0.46 0.021% * 0.0499% (0.06 0.02 22.22) = 0.000% T HB3 TYR 5 - HB2 ASP- 6 7.06 +/- 0.19 0.012% * 0.0511% (0.06 0.02 48.62) = 0.000% HB3 HIS 80 - HB2 TYR 5 13.45 +/- 0.23 0.000% * 0.5020% (0.62 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 14.29 +/- 0.39 0.000% * 0.3051% (0.38 0.02 0.02) = 0.000% QG MET 18 - HB2 TYR 5 14.01 +/- 0.46 0.000% * 0.2647% (0.33 0.02 0.02) = 0.000% QG MET 18 - HB2 ASP- 6 11.18 +/- 0.65 0.001% * 0.0284% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 20.61 +/- 1.29 0.000% * 0.5020% (0.62 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.29 +/- 0.40 0.000% * 0.0539% (0.07 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TYR 5 24.37 +/- 3.97 0.000% * 0.3254% (0.40 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.08 +/- 0.38 0.000% * 0.0328% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 24.72 +/- 1.37 0.000% * 0.0539% (0.07 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 6 27.83 +/- 3.94 0.000% * 0.0350% (0.04 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1187 (1.65, 2.75, 40.57 ppm): 26 chemical-shift based assignments, quality = 0.604, support = 3.75, residual support = 52.1: HG LEU 7 - HB2 TYR 5 3.55 +/- 0.47 76.372% * 50.4189% (0.60 3.77 52.07) = 92.864% kept HB2 LEU 7 - HB2 TYR 5 5.50 +/- 0.20 6.185% * 47.7157% (0.62 3.45 52.07) = 7.117% kept HB VAL 73 - HB2 TYR 5 4.88 +/- 0.31 12.869% * 0.0486% (0.11 0.02 34.96) = 0.015% HB2 LEU 7 - HB2 ASP- 6 6.50 +/- 0.19 2.268% * 0.0297% (0.07 0.02 48.40) = 0.002% HG LEU 7 - HB2 ASP- 6 6.68 +/- 0.98 1.928% * 0.0288% (0.06 0.02 48.40) = 0.001% HG2 LYS+ 34 - HB2 TYR 5 11.50 +/- 0.59 0.075% * 0.1040% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 TYR 5 11.40 +/- 0.30 0.081% * 0.0405% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 TYR 5 13.75 +/- 0.52 0.027% * 0.0856% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 TYR 5 18.32 +/- 0.81 0.005% * 0.1570% (0.35 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 TYR 5 23.50 +/- 3.67 0.003% * 0.2316% (0.52 0.02 0.02) = 0.000% HB VAL 73 - HB2 ASP- 6 10.96 +/- 0.18 0.103% * 0.0052% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 ASP- 6 12.82 +/- 0.48 0.043% * 0.0112% (0.03 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 TYR 5 22.01 +/- 1.64 0.002% * 0.2013% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 TYR 5 18.64 +/- 0.75 0.004% * 0.0549% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 ASP- 6 15.47 +/- 0.54 0.014% * 0.0092% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ASP- 6 14.91 +/- 0.31 0.016% * 0.0044% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 ASP- 6 20.68 +/- 0.85 0.002% * 0.0169% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 ASP- 6 27.09 +/- 3.51 0.001% * 0.0249% (0.06 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 ASP- 6 25.62 +/- 1.54 0.001% * 0.0216% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 6 21.18 +/- 0.44 0.002% * 0.0059% (0.01 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 TYR 5 61.24 +/-11.75 0.000% * 0.2559% (0.58 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 TYR 5 65.14 +/-11.79 0.000% * 0.2405% (0.54 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 TYR 5 68.53 +/-12.40 0.000% * 0.2119% (0.48 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 ASP- 6 62.02 +/-12.81 0.000% * 0.0275% (0.06 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 ASP- 6 65.91 +/-12.64 0.000% * 0.0258% (0.06 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 ASP- 6 69.21 +/-13.34 0.000% * 0.0228% (0.05 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1188 (0.81, 2.75, 40.57 ppm): 14 chemical-shift based assignments, quality = 0.257, support = 6.08, residual support = 52.1: T QD2 LEU 7 - HB2 TYR 5 2.22 +/- 0.15 98.972% * 97.3372% (0.26 6.08 52.07) = 99.999% kept QD2 LEU 7 - HB2 ASP- 6 4.92 +/- 0.43 0.884% * 0.0344% (0.03 0.02 48.40) = 0.000% QD2 LEU 61 - HB2 TYR 5 9.01 +/- 0.40 0.024% * 0.7768% (0.62 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 TYR 5 9.02 +/- 1.02 0.029% * 0.3790% (0.30 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 TYR 5 7.92 +/- 0.30 0.051% * 0.2165% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HB2 TYR 5 10.33 +/- 0.20 0.010% * 0.3201% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 5 13.06 +/- 0.23 0.003% * 0.4869% (0.39 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 ASP- 6 9.59 +/- 0.27 0.016% * 0.0233% (0.02 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 ASP- 6 13.01 +/- 0.55 0.003% * 0.0835% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 6 12.47 +/- 0.31 0.003% * 0.0523% (0.04 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 ASP- 6 12.82 +/- 0.80 0.003% * 0.0407% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 5 16.79 +/- 0.40 0.001% * 0.1941% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HB2 ASP- 6 16.48 +/- 0.22 0.001% * 0.0344% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 ASP- 6 18.81 +/- 0.30 0.000% * 0.0209% (0.02 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.5, residual support = 122.9: T QE TYR 5 - HA TYR 5 4.33 +/- 0.09 100.000% *100.0000% (0.70 3.50 122.86) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 5.84, residual support = 122.9: T QD TYR 5 - HA TYR 5 1.90 +/- 0.11 99.999% * 99.7338% (0.72 5.84 122.86) = 100.000% kept QD PHE 51 - HA TYR 5 13.33 +/- 0.35 0.001% * 0.2662% (0.56 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 5.66, residual support = 61.8: HN ASP- 75 - HA TYR 5 4.62 +/- 0.33 81.586% * 76.9066% (0.25 5.82 65.40) = 94.427% kept HN TYR 77 - HA TYR 5 6.06 +/- 0.19 16.507% * 22.3975% (0.15 2.92 1.04) = 5.564% kept HN LYS+ 21 - HA TYR 5 8.73 +/- 0.15 1.893% * 0.3186% (0.30 0.02 4.50) = 0.009% HE21 GLN 56 - HA TYR 5 19.77 +/- 1.12 0.015% * 0.3772% (0.36 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 7.07, residual support = 122.9: O HN TYR 5 - HA TYR 5 2.94 +/- 0.00 99.991% * 99.6843% (0.73 7.07 122.86) = 100.000% kept HN MET 18 - HA TYR 5 14.94 +/- 0.37 0.006% * 0.2529% (0.66 0.02 0.02) = 0.000% HN THR 62 - HA TYR 5 16.61 +/- 0.33 0.003% * 0.0628% (0.16 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 7.27, residual support = 48.6: O HN ASP- 6 - HA TYR 5 2.23 +/- 0.03 98.591% * 99.4571% (0.71 7.27 48.62) = 99.996% kept HN GLY 76 - HA TYR 5 4.57 +/- 0.24 1.407% * 0.2618% (0.68 0.02 11.33) = 0.004% HN HIS 80 - HA TYR 5 13.65 +/- 0.25 0.002% * 0.2811% (0.73 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1195 (6.71, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.5, residual support = 122.9: O T QD TYR 5 - HB2 TYR 5 2.73 +/- 0.05 99.637% * 99.6481% (0.61 5.50 122.86) = 100.000% kept T QD TYR 5 - HB2 ASP- 6 7.07 +/- 0.16 0.334% * 0.0390% (0.07 0.02 48.62) = 0.000% T QD PHE 51 - HB2 TYR 5 11.35 +/- 0.36 0.020% * 0.2826% (0.48 0.02 0.02) = 0.000% QD PHE 51 - HB2 ASP- 6 12.86 +/- 0.47 0.009% * 0.0304% (0.05 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1196 (8.86, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 6.35, residual support = 122.9: O HN TYR 5 - HB2 TYR 5 3.53 +/- 0.03 97.862% * 99.5772% (0.62 6.35 122.86) = 99.999% kept HN TYR 5 - HB2 ASP- 6 6.79 +/- 0.22 1.975% * 0.0337% (0.07 0.02 48.62) = 0.001% HN MET 18 - HB2 TYR 5 13.84 +/- 0.38 0.027% * 0.2815% (0.56 0.02 0.02) = 0.000% HN MET 18 - HB2 ASP- 6 11.07 +/- 0.40 0.107% * 0.0302% (0.06 0.02 0.02) = 0.000% HN THR 62 - HB2 TYR 5 14.09 +/- 0.38 0.025% * 0.0699% (0.14 0.02 0.02) = 0.000% HN THR 62 - HB2 ASP- 6 18.86 +/- 0.32 0.004% * 0.0075% (0.01 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1197 (9.25, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.591, support = 7.25, residual support = 43.8: HN ASP- 6 - HB2 TYR 5 3.42 +/- 0.29 44.764% * 61.2010% (0.62 7.89 48.62) = 83.005% kept HN GLY 76 - HB2 TYR 5 4.30 +/- 0.42 12.324% * 30.3548% (0.62 3.91 11.33) = 11.335% kept O HN ASP- 6 - HB2 ASP- 6 3.55 +/- 0.06 34.913% * 4.4846% (0.07 5.38 44.80) = 4.744% kept HN GLY 76 - HB2 ASP- 6 4.57 +/- 0.16 7.951% * 3.8052% (0.07 4.57 21.78) = 0.917% HN HIS 80 - HB2 TYR 5 11.29 +/- 0.25 0.034% * 0.1394% (0.56 0.02 0.02) = 0.000% HN HIS 80 - HB2 ASP- 6 13.21 +/- 0.30 0.013% * 0.0150% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1198 (6.71, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.73, residual support = 122.9: O T QD TYR 5 - HB3 TYR 5 2.49 +/- 0.09 99.607% * 99.5515% (0.80 4.73 122.86) = 100.000% kept T QD TYR 5 - HB3 ASP- 6 6.37 +/- 0.30 0.378% * 0.0675% (0.13 0.02 48.62) = 0.000% T QD PHE 51 - HB3 TYR 5 12.27 +/- 0.44 0.007% * 0.3283% (0.62 0.02 0.02) = 0.000% T QD PHE 51 - HB3 ASP- 6 12.20 +/- 0.38 0.007% * 0.0526% (0.10 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1199 (8.86, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 5.81, residual support = 122.9: O HN TYR 5 - HB3 TYR 5 2.29 +/- 0.05 99.835% * 99.5005% (0.82 5.81 122.86) = 100.000% kept HN TYR 5 - HB3 ASP- 6 6.79 +/- 0.26 0.154% * 0.0549% (0.13 0.02 48.62) = 0.000% HN MET 18 - HB3 TYR 5 14.30 +/- 0.43 0.002% * 0.3070% (0.73 0.02 0.02) = 0.000% HN MET 18 - HB3 ASP- 6 11.64 +/- 0.46 0.006% * 0.0492% (0.12 0.02 0.02) = 0.000% HN THR 62 - HB3 TYR 5 13.83 +/- 0.31 0.002% * 0.0762% (0.18 0.02 0.02) = 0.000% HN THR 62 - HB3 ASP- 6 18.47 +/- 0.37 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1200 (9.23, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 6.42, residual support = 40.0: O HN ASP- 6 - HB3 ASP- 6 2.76 +/- 0.30 61.731% * 8.8457% (0.10 5.40 44.80) = 44.642% kept HN ASP- 6 - HB3 TYR 5 4.33 +/- 0.17 4.455% * 81.1448% (0.65 7.95 48.62) = 29.557% kept HN GLY 76 - HB3 ASP- 6 3.12 +/- 0.24 33.071% * 9.5388% (0.10 6.43 21.78) = 25.790% kept HN GLY 76 - HB3 TYR 5 5.87 +/- 0.43 0.726% * 0.1852% (0.59 0.02 11.33) = 0.011% HN HIS 80 - HB3 TYR 5 11.81 +/- 0.28 0.010% * 0.2461% (0.79 0.02 0.02) = 0.000% HN HIS 80 - HB3 ASP- 6 12.89 +/- 0.39 0.007% * 0.0395% (0.13 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 5.76, residual support = 48.4: O HN LEU 7 - HA ASP- 6 2.26 +/- 0.00 99.997% * 99.7841% (0.73 5.76 48.40) = 100.000% kept HN SER 27 - HA ASP- 6 13.40 +/- 0.33 0.002% * 0.1079% (0.23 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 19.75 +/- 0.45 0.000% * 0.1079% (0.23 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1202 (4.95, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 44.8: O T HA ASP- 6 - HB2 ASP- 6 2.38 +/- 0.11 99.796% * 98.3775% (0.73 3.31 44.80) = 99.998% kept HA GLU- 19 - HB2 ASP- 6 6.78 +/- 0.20 0.203% * 0.8113% (0.99 0.02 0.02) = 0.002% HA ILE 48 - HB2 ASP- 6 15.80 +/- 0.21 0.001% * 0.8113% (0.99 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1203 (9.23, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 5.26, residual support = 41.4: O HN ASP- 6 - HB2 ASP- 6 3.55 +/- 0.06 81.531% * 56.5851% (0.76 5.38 44.80) = 85.290% kept HN GLY 76 - HB2 ASP- 6 4.57 +/- 0.16 18.438% * 43.1545% (0.69 4.57 21.78) = 14.710% kept HN HIS 80 - HB2 ASP- 6 13.21 +/- 0.30 0.031% * 0.2603% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.61, 2.78, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.01, residual support = 44.8: O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 99.933% * 96.5190% (0.99 3.01 44.80) = 100.000% kept HB3 ASP- 75 - HB2 ASP- 6 6.49 +/- 0.46 0.043% * 0.5399% (0.84 0.02 22.22) = 0.000% T HB3 TYR 5 - HB2 ASP- 6 7.06 +/- 0.19 0.024% * 0.2657% (0.41 0.02 48.62) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.29 +/- 0.40 0.000% * 0.4182% (0.65 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.08 +/- 0.38 0.000% * 0.6464% (1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HB2 ASP- 6 18.45 +/- 0.23 0.000% * 0.2205% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 6 19.34 +/- 0.53 0.000% * 0.1797% (0.28 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 6 27.83 +/- 3.94 0.000% * 0.6450% (1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 24.72 +/- 1.37 0.000% * 0.3660% (0.57 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 6 30.40 +/- 4.65 0.000% * 0.1995% (0.31 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1205 (2.78, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.01, residual support = 44.8: O T HB2 ASP- 6 - HB3 ASP- 6 1.75 +/- 0.00 99.976% * 98.5770% (1.00 3.01 44.80) = 100.000% kept T HB2 ASP- 6 - HB3 TYR 5 7.06 +/- 0.19 0.024% * 0.1961% (0.30 0.02 48.62) = 0.000% QB ASN 88 - HB3 ASP- 6 22.31 +/- 1.23 0.000% * 0.6500% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 20.87 +/- 0.57 0.000% * 0.2940% (0.45 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 TYR 5 18.56 +/- 0.47 0.000% * 0.0881% (0.13 0.02 0.02) = 0.000% QB ASN 88 - HB3 TYR 5 21.42 +/- 1.16 0.000% * 0.1948% (0.30 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1207 (4.96, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 44.8: O T HA ASP- 6 - HB3 ASP- 6 2.99 +/- 0.06 95.399% * 98.7431% (1.00 3.43 44.80) = 99.991% kept T HA ASP- 6 - HB3 TYR 5 5.05 +/- 0.14 4.203% * 0.1727% (0.30 0.02 48.62) = 0.008% HA GLU- 19 - HB3 ASP- 6 7.71 +/- 0.47 0.342% * 0.3728% (0.65 0.02 0.02) = 0.001% HA GLU- 19 - HB3 TYR 5 11.06 +/- 0.23 0.038% * 0.1117% (0.19 0.02 0.02) = 0.000% HA ILE 48 - HB3 ASP- 6 15.67 +/- 0.34 0.005% * 0.4614% (0.80 0.02 0.02) = 0.000% HA ILE 48 - HB3 TYR 5 13.10 +/- 0.24 0.014% * 0.1383% (0.24 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1208 (9.23, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.758, support = 5.66, residual support = 35.7: O HN ASP- 6 - HB3 ASP- 6 2.76 +/- 0.30 61.731% * 39.5905% (0.80 5.40 44.80) = 62.130% kept HN GLY 76 - HB3 ASP- 6 3.12 +/- 0.24 33.071% * 42.6927% (0.73 6.43 21.78) = 35.893% kept HN ASP- 6 - HB3 TYR 5 4.33 +/- 0.17 4.455% * 17.4475% (0.24 7.95 48.62) = 1.976% HN GLY 76 - HB3 TYR 5 5.87 +/- 0.43 0.726% * 0.0398% (0.22 0.02 11.33) = 0.001% HN HIS 80 - HB3 ASP- 6 12.89 +/- 0.39 0.007% * 0.1766% (0.97 0.02 0.02) = 0.000% HN HIS 80 - HB3 TYR 5 11.81 +/- 0.28 0.010% * 0.0529% (0.29 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.60, 1.66, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 51.7: HB3 TYR 5 - HG LEU 7 4.09 +/- 0.46 88.053% * 42.6549% (0.84 3.78 52.07) = 90.144% kept HB3 ASP- 6 - HG LEU 7 6.27 +/- 0.85 7.308% * 56.0318% (0.84 4.96 48.40) = 9.827% kept HB3 ASP- 75 - HG LEU 7 7.04 +/- 0.71 3.817% * 0.2680% (0.99 0.02 2.14) = 0.025% HB3 HIS 80 - HG LEU 7 10.28 +/- 0.69 0.515% * 0.2650% (0.98 0.02 0.02) = 0.003% QB ASN 29 - HG LEU 7 13.25 +/- 0.65 0.105% * 0.2066% (0.76 0.02 0.02) = 0.001% QG MET 18 - HG LEU 7 11.64 +/- 0.49 0.179% * 0.1015% (0.38 0.02 0.02) = 0.000% HB3 ASP- 93 - HG LEU 7 18.52 +/- 1.55 0.016% * 0.2558% (0.95 0.02 0.02) = 0.000% QE LYS+ 99 - HG LEU 7 23.74 +/- 3.63 0.008% * 0.2165% (0.80 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1210 (2.74, 1.66, 26.66 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.77, residual support = 52.1: T HB2 TYR 5 - HG LEU 7 3.55 +/- 0.47 99.658% * 99.6380% (1.00 3.77 52.07) = 100.000% kept HB3 PHE 51 - HG LEU 7 9.91 +/- 0.61 0.330% * 0.1046% (0.20 0.02 0.02) = 0.000% HG2 GLU- 36 - HG LEU 7 16.95 +/- 0.66 0.012% * 0.2574% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1211 (2.59, 0.87, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.94, support = 5.0, residual support = 52.7: HB3 TYR 5 - QD1 LEU 7 2.54 +/- 0.30 50.578% * 92.8916% (0.98 5.16 52.07) = 95.199% kept HB3 TYR 5 - QD1 LEU 68 2.56 +/- 0.23 48.030% * 4.9272% (0.15 1.79 66.35) = 4.795% kept HB3 ASP- 6 - QD1 LEU 7 5.37 +/- 0.75 0.709% * 0.2229% (0.61 0.02 48.40) = 0.003% HB3 ASP- 75 - QD1 LEU 7 5.93 +/- 0.73 0.384% * 0.3187% (0.87 0.02 2.14) = 0.002% HB3 HIS 80 - QD1 LEU 7 9.22 +/- 0.61 0.026% * 0.3602% (0.98 0.02 0.02) = 0.000% HB3 ASP- 75 - QD1 LEU 68 6.88 +/- 0.54 0.137% * 0.0486% (0.13 0.02 0.02) = 0.000% T QG MET 18 - QD1 LEU 7 9.54 +/- 0.35 0.019% * 0.2229% (0.61 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 7 10.39 +/- 0.50 0.012% * 0.1933% (0.53 0.02 0.02) = 0.000% HB3 ASP- 6 - QD1 LEU 68 7.97 +/- 0.22 0.051% * 0.0340% (0.09 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 68 8.52 +/- 0.39 0.036% * 0.0295% (0.08 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 7 15.24 +/- 1.40 0.001% * 0.3666% (1.00 0.02 0.02) = 0.000% HB3 HIS 80 - QD1 LEU 68 11.46 +/- 0.23 0.006% * 0.0549% (0.15 0.02 0.02) = 0.000% T QG MET 18 - QD1 LEU 68 11.73 +/- 0.44 0.005% * 0.0340% (0.09 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 7 19.01 +/- 3.02 0.001% * 0.2080% (0.57 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 68 14.32 +/- 1.02 0.002% * 0.0559% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 68 16.97 +/- 3.29 0.003% * 0.0317% (0.09 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1212 (2.75, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.65, residual support = 52.1: HB2 TYR 5 - QD1 LEU 7 2.66 +/- 0.46 85.728% * 99.4513% (0.90 5.65 52.07) = 99.991% kept HB2 TYR 5 - QD1 LEU 68 3.78 +/- 0.31 12.603% * 0.0537% (0.14 0.02 66.35) = 0.008% HB2 ASP- 6 - QD1 LEU 7 5.43 +/- 0.78 1.496% * 0.0606% (0.15 0.02 48.40) = 0.001% HG2 GLU- 36 - QD1 LEU 7 13.37 +/- 0.32 0.008% * 0.3002% (0.76 0.02 0.02) = 0.000% HB2 ASP- 6 - QD1 LEU 68 8.07 +/- 0.20 0.154% * 0.0092% (0.02 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 LEU 68 13.47 +/- 0.40 0.007% * 0.0458% (0.12 0.02 0.02) = 0.000% QB ASN 88 - QD1 LEU 7 15.51 +/- 1.07 0.003% * 0.0688% (0.18 0.02 0.02) = 0.000% T QB ASN 88 - QD1 LEU 68 16.63 +/- 0.90 0.002% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1213 (2.59, 0.79, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.925, support = 5.76, residual support = 48.9: HB3 TYR 5 - QD2 LEU 7 3.35 +/- 0.32 69.346% * 50.0744% (0.98 5.95 52.07) = 81.624% kept HB3 ASP- 6 - QD2 LEU 7 4.25 +/- 0.42 18.031% * 30.7704% (0.61 5.91 48.40) = 13.041% kept HB3 ASP- 75 - QD2 LEU 7 4.64 +/- 0.47 12.248% * 18.5242% (0.87 2.49 2.14) = 5.333% kept HB3 HIS 80 - QD2 LEU 7 8.89 +/- 0.41 0.245% * 0.1682% (0.98 0.02 0.02) = 0.001% QG MET 18 - QD2 LEU 7 10.35 +/- 0.27 0.088% * 0.1041% (0.61 0.02 0.02) = 0.000% QB ASN 29 - QD2 LEU 7 12.19 +/- 0.39 0.034% * 0.0903% (0.53 0.02 0.02) = 0.000% HB3 ASP- 93 - QD2 LEU 7 16.54 +/- 1.14 0.006% * 0.1712% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD2 LEU 7 20.84 +/- 3.05 0.002% * 0.0972% (0.57 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1214 (2.74, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 52.1: T HB2 TYR 5 - QD2 LEU 7 2.22 +/- 0.15 99.925% * 99.7754% (1.00 6.08 52.07) = 100.000% kept HB3 PHE 51 - QD2 LEU 7 7.65 +/- 0.35 0.074% * 0.0649% (0.20 0.02 0.02) = 0.000% HG2 GLU- 36 - QD2 LEU 7 15.57 +/- 0.32 0.001% * 0.1597% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1215 (3.31, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.2, residual support = 30.8: T QB TYR 77 - QD2 LEU 7 2.04 +/- 0.20 99.074% * 98.5935% (0.95 3.20 30.80) = 99.997% kept HA ARG+ 74 - QD2 LEU 7 4.71 +/- 0.35 0.808% * 0.2448% (0.38 0.02 0.02) = 0.002% HD2 ARG+ 74 - QD2 LEU 7 6.65 +/- 0.35 0.104% * 0.6394% (0.98 0.02 0.02) = 0.001% HB2 HIS 80 - QD2 LEU 7 9.10 +/- 0.35 0.014% * 0.5223% (0.80 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1216 (4.33, 0.79, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 2.14: HA ASP- 75 - QD2 LEU 7 2.61 +/- 0.38 99.535% * 95.0199% (0.97 2.00 2.14) = 99.996% kept HA LYS+ 69 - QD2 LEU 7 7.20 +/- 0.17 0.310% * 0.8830% (0.90 0.02 0.02) = 0.003% HA ASP- 55 - QD2 LEU 7 9.04 +/- 0.30 0.085% * 0.7884% (0.80 0.02 0.02) = 0.001% HA ASN 29 - QD2 LEU 7 12.43 +/- 0.47 0.013% * 0.7525% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QD2 LEU 7 12.92 +/- 0.26 0.009% * 0.8224% (0.84 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 7 10.42 +/- 0.35 0.032% * 0.1724% (0.18 0.02 0.02) = 0.000% HA VAL 82 - QD2 LEU 7 13.54 +/- 0.34 0.008% * 0.3695% (0.38 0.02 0.02) = 0.000% HA SER 95 - QD2 LEU 7 16.01 +/- 0.60 0.003% * 0.8224% (0.84 0.02 0.02) = 0.000% HA ALA 65 - QD2 LEU 7 14.26 +/- 0.35 0.005% * 0.3695% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 0.02, residual support = 0.02: HA GLU- 60 - QD1 LEU 7 10.65 +/- 0.79 55.687% * 86.7736% (0.38 0.02 0.02) = 89.183% kept HA GLU- 60 - QD1 LEU 68 11.07 +/- 0.36 44.313% * 13.2264% (0.06 0.02 0.02) = 10.817% kept Distance limit 4.54 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.12, residual support = 191.1: T HA LEU 7 - QD1 LEU 7 3.69 +/- 0.25 96.727% * 99.7511% (0.99 6.12 191.08) = 99.998% kept T HA LEU 7 - QD1 LEU 68 6.81 +/- 0.17 2.658% * 0.0497% (0.15 0.02 0.02) = 0.001% HA PHE 51 - QD1 LEU 7 9.36 +/- 0.60 0.490% * 0.1729% (0.53 0.02 0.02) = 0.001% HA PHE 51 - QD1 LEU 68 11.33 +/- 0.25 0.125% * 0.0264% (0.08 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1219 (4.92, 0.79, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.02, residual support = 0.02: HA GLU- 60 - QD2 LEU 7 10.60 +/- 0.53 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.26 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 5.75, residual support = 191.1: O T HA LEU 7 - HG LEU 7 3.52 +/- 0.31 99.717% * 99.8157% (0.99 5.75 191.08) = 99.999% kept HA PHE 51 - HG LEU 7 9.88 +/- 0.76 0.283% * 0.1843% (0.53 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.381, support = 3.9, residual support = 48.4: HA ASP- 6 - HB2 LEU 7 4.97 +/- 0.05 80.933% * 99.5827% (0.38 3.90 48.40) = 99.959% kept HA GLU- 19 - HB2 LEU 7 6.48 +/- 0.34 17.251% * 0.1666% (0.12 0.02 0.02) = 0.036% HA ILE 48 - HB2 LEU 7 9.37 +/- 0.25 1.817% * 0.2507% (0.19 0.02 0.02) = 0.006% Distance limit 4.75 A violated in 1 structures by 0.21 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.0, residual support = 60.6: T QE TYR 22 - HB2 LEU 7 3.63 +/- 0.40 100.000% *100.0000% (0.50 2.00 60.64) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 4.69, residual support = 60.6: QD TYR 22 - HB2 LEU 7 2.98 +/- 0.35 99.252% * 99.0731% (0.42 4.69 60.64) = 99.997% kept QD TYR 77 - HB2 LEU 7 7.08 +/- 0.19 0.726% * 0.3474% (0.34 0.02 30.80) = 0.003% HN GLY 59 - HB2 LEU 7 12.91 +/- 0.21 0.019% * 0.1126% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 LEU 7 17.56 +/- 1.04 0.003% * 0.4669% (0.46 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 5.63, residual support = 49.3: HN GLU- 8 - HB3 LEU 7 2.65 +/- 0.05 99.972% * 98.5798% (0.48 5.63 49.27) = 100.000% kept HN GLY 25 - HB3 LEU 7 12.08 +/- 0.17 0.011% * 0.2491% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB3 LEU 7 11.51 +/- 0.15 0.015% * 0.1491% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 7 17.59 +/- 0.88 0.001% * 0.3253% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB3 LEU 7 26.98 +/- 2.95 0.000% * 0.1120% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 7 38.77 +/- 6.73 0.000% * 0.2346% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 7 71.04 +/-12.81 0.000% * 0.3500% (0.48 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1225 (8.92, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.15, residual support = 191.1: HN LEU 7 - HG LEU 7 3.62 +/- 0.74 99.985% * 99.7790% (0.97 7.15 191.08) = 100.000% kept HN VAL 43 - HG LEU 7 17.30 +/- 0.74 0.015% * 0.2210% (0.76 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 7.29, residual support = 191.1: O HN LEU 7 - HB3 LEU 7 3.79 +/- 0.02 99.987% * 99.7832% (0.48 7.29 191.08) = 100.000% kept HN VAL 43 - HB3 LEU 7 16.89 +/- 0.61 0.013% * 0.2168% (0.38 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 5.31, residual support = 49.3: HN GLU- 8 - HB2 LEU 7 3.46 +/- 0.05 99.840% * 98.4959% (0.48 5.31 49.27) = 100.000% kept HN GLY 25 - HB2 LEU 7 11.26 +/- 0.15 0.085% * 0.2639% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB2 LEU 7 11.74 +/- 0.15 0.065% * 0.1579% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 7 16.75 +/- 0.99 0.008% * 0.3445% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB2 LEU 7 26.09 +/- 3.02 0.001% * 0.1186% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 7 37.59 +/- 6.90 0.000% * 0.2485% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 7 69.97 +/-12.67 0.000% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 7.96, residual support = 191.1: O HN LEU 7 - HB2 LEU 7 2.82 +/- 0.06 99.997% * 99.8014% (0.48 7.96 191.08) = 100.000% kept HN VAL 43 - HB2 LEU 7 16.00 +/- 0.53 0.003% * 0.1986% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 7.37, residual support = 191.1: O HN LEU 7 - HA LEU 7 2.94 +/- 0.00 99.999% * 99.7009% (0.84 7.37 191.08) = 100.000% kept HN VAL 43 - HA LEU 7 18.82 +/- 0.55 0.001% * 0.2991% (0.92 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.67, residual support = 49.3: O HN GLU- 8 - HA LEU 7 2.43 +/- 0.02 99.989% * 98.5897% (0.97 5.67 49.27) = 100.000% kept HN GLY 25 - HA LEU 7 12.67 +/- 0.15 0.005% * 0.2474% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 12.83 +/- 0.18 0.005% * 0.1481% (0.41 0.02 0.02) = 0.000% HN THR 2 - HA LEU 7 17.26 +/- 0.71 0.001% * 0.3230% (0.90 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 7 28.86 +/- 3.08 0.000% * 0.1112% (0.31 0.02 0.02) = 0.000% HN THR 106 - HA LEU 7 40.09 +/- 7.09 0.000% * 0.2330% (0.65 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 71.71 +/-13.36 0.000% * 0.3476% (0.97 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 5.2, residual support = 32.0: HN GLY 76 - HA LEU 7 3.75 +/- 0.28 85.365% * 46.5109% (0.95 5.12 28.96) = 84.300% kept HN ASP- 6 - HA LEU 7 5.13 +/- 0.14 13.870% * 53.3008% (0.98 5.66 48.40) = 15.697% kept HN HIS 80 - HA LEU 7 8.41 +/- 0.27 0.764% * 0.1883% (0.98 0.02 0.02) = 0.003% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.68, residual support = 52.1: QD TYR 5 - QD2 LEU 7 3.78 +/- 0.11 97.919% * 99.7017% (0.92 4.68 52.07) = 99.994% kept QD PHE 51 - QD2 LEU 7 7.34 +/- 0.48 2.081% * 0.2983% (0.65 0.02 0.02) = 0.006% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.92, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 3.23, residual support = 38.2: QD TYR 77 - QD2 LEU 7 3.55 +/- 0.18 79.204% * 43.9082% (0.69 3.20 30.80) = 75.175% kept QD TYR 22 - QD2 LEU 7 4.49 +/- 0.20 20.643% * 55.6335% (0.84 3.33 60.64) = 24.825% kept HN GLY 59 - QD2 LEU 7 10.19 +/- 0.46 0.146% * 0.0891% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - QD2 LEU 7 16.80 +/- 0.87 0.008% * 0.3693% (0.92 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1234 (7.60, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.37, residual support = 30.8: HN TYR 77 - QD2 LEU 7 2.43 +/- 0.21 97.051% * 99.3431% (0.95 7.37 30.80) = 99.991% kept HN ASP- 75 - QD2 LEU 7 4.41 +/- 0.34 2.943% * 0.2848% (1.00 0.02 2.14) = 0.009% HE21 GLN 56 - QD2 LEU 7 13.15 +/- 0.88 0.005% * 0.2749% (0.97 0.02 0.02) = 0.000% HD21 ASN 88 - QD2 LEU 7 17.35 +/- 0.49 0.001% * 0.0972% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1235 (8.12, 0.79, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 49.3: HN GLU- 8 - QD2 LEU 7 3.91 +/- 0.05 97.928% * 98.6940% (1.00 5.47 49.27) = 99.996% kept HN GLY 25 - QD2 LEU 7 8.63 +/- 0.16 0.854% * 0.3135% (0.87 0.02 0.02) = 0.003% HN LEU 71 - QD2 LEU 7 8.26 +/- 0.29 1.130% * 0.0901% (0.25 0.02 0.02) = 0.001% HN THR 2 - QD2 LEU 7 12.80 +/- 0.60 0.084% * 0.2625% (0.73 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 7 22.97 +/- 2.60 0.003% * 0.1759% (0.49 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 7 32.66 +/- 5.74 0.001% * 0.1620% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 7 59.37 +/-10.82 0.000% * 0.3019% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 1236 (9.24, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.784, support = 7.95, residual support = 34.4: HN GLY 76 - QD2 LEU 7 2.67 +/- 0.30 73.871% * 47.0286% (0.76 7.89 28.96) = 71.789% kept HN ASP- 6 - QD2 LEU 7 3.35 +/- 0.68 25.847% * 52.8184% (0.84 8.10 48.40) = 28.210% kept HN HIS 80 - QD2 LEU 7 7.33 +/- 0.39 0.282% * 0.1530% (0.98 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1237 (8.92, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 8.06, residual support = 191.1: HN LEU 7 - QD2 LEU 7 3.28 +/- 0.43 99.990% * 99.8038% (0.97 8.06 191.08) = 100.000% kept HN VAL 43 - QD2 LEU 7 15.88 +/- 0.49 0.010% * 0.1962% (0.76 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1238 (8.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 7.29, residual support = 191.1: HN LEU 7 - QD1 LEU 7 2.65 +/- 0.76 97.752% * 99.7087% (0.97 7.29 191.08) = 99.999% kept HN LEU 7 - QD1 LEU 68 5.80 +/- 0.19 2.218% * 0.0417% (0.15 0.02 0.02) = 0.001% HN VAL 43 - QD1 LEU 7 13.78 +/- 0.53 0.016% * 0.2166% (0.76 0.02 0.02) = 0.000% HN VAL 43 - QD1 LEU 68 13.47 +/- 0.38 0.014% * 0.0330% (0.12 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1240 (6.92, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 8.6, residual support = 60.6: QD TYR 22 - QD1 LEU 7 1.93 +/- 0.12 96.830% * 99.3803% (0.84 8.60 60.64) = 99.999% kept QD TYR 22 - QD1 LEU 68 3.49 +/- 0.12 2.897% * 0.0352% (0.13 0.02 3.81) = 0.001% QD TYR 77 - QD1 LEU 7 5.52 +/- 0.29 0.212% * 0.1901% (0.69 0.02 30.80) = 0.000% QD TYR 77 - QD1 LEU 68 6.76 +/- 0.19 0.056% * 0.0290% (0.10 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 7 11.19 +/- 0.73 0.003% * 0.0616% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 7 16.09 +/- 0.87 0.000% * 0.2555% (0.92 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 68 12.31 +/- 0.26 0.002% * 0.0094% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 68 17.45 +/- 0.81 0.000% * 0.0389% (0.14 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1241 (6.71, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 5.68, residual support = 60.5: T QD TYR 5 - QD1 LEU 68 2.53 +/- 0.19 88.384% * 15.8312% (0.15 6.17 66.35) = 59.213% kept T QD TYR 5 - QD1 LEU 7 3.61 +/- 0.11 11.497% * 83.8321% (1.00 4.98 52.07) = 40.786% kept QD PHE 51 - QD1 LEU 7 8.33 +/- 0.69 0.098% * 0.2921% (0.87 0.02 0.02) = 0.001% QD PHE 51 - QD1 LEU 68 10.27 +/- 0.26 0.021% * 0.0445% (0.13 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1242 (6.47, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.112, support = 4.46, residual support = 62.1: T QE TYR 5 - QD1 LEU 68 4.23 +/- 0.08 83.751% * 31.5446% (0.04 5.57 66.35) = 70.371% kept T QE TYR 5 - QD1 LEU 7 5.56 +/- 0.09 16.249% * 68.4554% (0.28 1.84 52.07) = 29.629% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1243 (8.12, 0.87, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.744, support = 6.21, residual support = 42.1: HN GLU- 8 - QD1 LEU 7 4.81 +/- 0.07 27.613% * 83.2183% (0.99 5.63 49.27) = 71.102% kept HN GLY 25 - QD1 LEU 68 4.22 +/- 0.18 59.967% * 15.5596% (0.14 7.64 24.36) = 28.870% kept HN GLY 25 - QD1 LEU 7 7.25 +/- 0.15 2.360% * 0.2674% (0.90 0.02 0.02) = 0.020% HN LEU 71 - QD1 LEU 7 8.01 +/- 0.42 1.353% * 0.0664% (0.22 0.02 0.02) = 0.003% HN LEU 71 - QD1 LEU 68 6.08 +/- 0.04 6.753% * 0.0101% (0.03 0.02 44.88) = 0.002% HN GLU- 8 - QD1 LEU 68 7.95 +/- 0.18 1.378% * 0.0450% (0.15 0.02 0.02) = 0.002% HN THR 2 - QD1 LEU 7 12.03 +/- 0.91 0.127% * 0.2048% (0.69 0.02 0.02) = 0.001% HN THR 2 - QD1 LEU 68 10.07 +/- 1.14 0.419% * 0.0312% (0.10 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 7 20.90 +/- 2.61 0.006% * 0.1569% (0.53 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 68 18.54 +/- 2.93 0.019% * 0.0239% (0.08 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 7 30.56 +/- 5.72 0.002% * 0.1226% (0.41 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 68 28.47 +/- 5.83 0.004% * 0.0187% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 7 57.77 +/-10.36 0.000% * 0.2387% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 68 56.35 +/- 9.96 0.000% * 0.0364% (0.12 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1244 (7.67, 0.87, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.0797, support = 2.91, residual support = 19.1: HN GLY 72 - QD1 LEU 68 6.59 +/- 0.10 13.854% * 73.7529% (0.13 2.95 13.10) = 51.703% kept HN VAL 73 - QD1 LEU 68 5.30 +/- 0.16 51.118% * 17.8081% (0.03 3.00 26.67) = 46.062% kept HN VAL 73 - QD1 LEU 7 6.06 +/- 0.46 24.521% * 0.7785% (0.20 0.02 0.02) = 0.966% HN GLY 72 - QD1 LEU 7 7.88 +/- 0.37 4.819% * 3.2857% (0.84 0.02 0.02) = 0.801% HN LYS+ 33 - QD1 LEU 7 9.24 +/- 0.40 1.851% * 3.7962% (0.97 0.02 0.02) = 0.356% HN LYS+ 33 - QD1 LEU 68 8.20 +/- 0.25 3.836% * 0.5786% (0.15 0.02 0.02) = 0.112% Distance limit 4.96 A violated in 2 structures by 0.15 A, kept. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 5.3, residual support = 108.1: O T HA ILE 9 - HG12 ILE 9 3.59 +/- 0.16 100.000% *100.0000% (0.70 5.30 108.11) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.86, 0.84, 59.34 ppm): 10 chemical-shift based assignments, quality = 0.293, support = 5.97, residual support = 205.0: O T HA ILE 79 - QG2 ILE 79 2.67 +/- 0.08 79.803% * 47.0938% (0.24 6.61 244.02) = 79.334% kept HA THR 10 - QG2 ILE 9 3.42 +/- 0.27 19.202% * 50.9721% (0.49 3.52 55.08) = 20.661% kept T HA ILE 79 - QG2 ILE 9 6.84 +/- 0.35 0.305% * 0.4594% (0.78 0.02 9.34) = 0.003% HA THR 10 - QG2 ILE 79 6.39 +/- 0.28 0.439% * 0.0900% (0.15 0.02 14.32) = 0.001% HA ASP- 83 - QG2 ILE 9 8.99 +/- 0.36 0.058% * 0.4594% (0.78 0.02 0.02) = 0.001% HA ASN 12 - QG2 ILE 9 8.02 +/- 0.36 0.114% * 0.0897% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 79 9.47 +/- 0.18 0.040% * 0.1426% (0.24 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 15.80 +/- 0.48 0.002% * 0.5077% (0.86 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.83 +/- 0.46 0.033% * 0.0278% (0.05 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.76 +/- 0.27 0.004% * 0.1576% (0.27 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1247 (5.21, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 1.85, residual support = 16.0: T HA ALA 81 - QG2 ILE 79 4.13 +/- 0.08 64.630% * 24.4174% (0.07 2.29 24.13) = 51.615% kept HA LEU 50 - QG2 ILE 79 4.84 +/- 0.17 25.457% * 49.0699% (0.21 1.50 8.12) = 40.857% kept T HA ALA 81 - QG2 ILE 9 5.82 +/- 0.48 9.385% * 24.4047% (0.22 0.71 3.21) = 7.491% kept T HA LEU 50 - QG2 ILE 9 9.26 +/- 0.38 0.528% * 2.1080% (0.66 0.02 0.02) = 0.036% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 2.38, residual support = 34.2: T QG MET 18 - HB ILE 9 3.69 +/- 0.18 99.578% * 94.7566% (0.41 2.38 34.16) = 99.998% kept T QG MET 18 - HB ILE 79 9.33 +/- 0.43 0.395% * 0.4592% (0.23 0.02 0.02) = 0.002% HB3 ASP- 44 - HB ILE 9 17.84 +/- 0.33 0.008% * 1.7442% (0.89 0.02 0.02) = 0.000% HB3 ASP- 44 - HB ILE 79 17.10 +/- 0.45 0.011% * 1.0041% (0.51 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 79 19.60 +/- 1.36 0.005% * 0.7438% (0.38 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 9 21.61 +/- 0.89 0.003% * 1.2921% (0.66 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.869, support = 0.02, residual support = 0.02: HA PHE 16 - HB ILE 9 9.36 +/- 0.51 90.346% * 63.4651% (0.89 0.02 0.02) = 94.205% kept HA PHE 16 - HB ILE 79 13.83 +/- 0.55 9.654% * 36.5349% (0.51 0.02 0.02) = 5.795% kept Distance limit 4.57 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 5.93, residual support = 102.3: O T HA ILE 9 - HB ILE 9 3.00 +/- 0.02 83.459% * 75.9008% (0.90 6.09 108.11) = 94.080% kept T HA ILE 9 - HB ILE 79 4.03 +/- 0.41 16.541% * 24.0992% (0.52 3.36 9.34) = 5.920% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 5.38, residual support = 108.1: O T HA ILE 9 - HG13 ILE 9 3.01 +/- 0.29 94.073% * 99.7342% (0.70 5.38 108.11) = 99.993% kept T HA ILE 9 - HG2 ARG+ 78 5.37 +/- 0.97 4.479% * 0.1010% (0.19 0.02 0.02) = 0.005% T HA ILE 9 - HG12 ILE 79 6.32 +/- 0.39 1.448% * 0.1648% (0.31 0.02 9.34) = 0.003% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.128, support = 5.13, residual support = 96.7: O HN ILE 9 - HA ILE 9 2.90 +/- 0.01 88.628% * 49.5760% (0.12 5.31 108.11) = 88.456% kept HN ILE 79 - HA ILE 9 4.13 +/- 0.29 11.372% * 50.4240% (0.18 3.74 9.34) = 11.544% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.784, support = 6.0, residual support = 55.1: O HN THR 10 - HA ILE 9 2.23 +/- 0.06 99.996% * 99.8962% (0.78 6.00 55.08) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.21 +/- 0.33 0.004% * 0.1038% (0.24 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 4.32, residual support = 34.2: HN MET 18 - HB ILE 9 3.47 +/- 0.57 98.496% * 98.7560% (0.81 4.32 34.16) = 99.996% kept HN MET 18 - HB ILE 79 8.17 +/- 0.44 0.975% * 0.2629% (0.47 0.02 0.02) = 0.003% HN TYR 5 - HB ILE 79 9.60 +/- 0.28 0.286% * 0.2932% (0.52 0.02 0.02) = 0.001% HN TYR 5 - HB ILE 9 12.94 +/- 0.62 0.060% * 0.5092% (0.91 0.02 0.02) = 0.000% HN THR 62 - HB ILE 79 10.73 +/- 0.44 0.167% * 0.0653% (0.12 0.02 0.02) = 0.000% HN THR 62 - HB ILE 9 15.91 +/- 0.52 0.016% * 0.1134% (0.20 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.85, residual support = 108.1: O HN ILE 9 - HB ILE 9 2.30 +/- 0.14 99.514% * 99.7633% (0.31 4.85 108.11) = 99.999% kept HN ILE 9 - HB ILE 79 5.64 +/- 0.35 0.486% * 0.2367% (0.18 0.02 9.34) = 0.001% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 4.43, residual support = 13.1: HN ALA 81 - QG2 ILE 9 3.94 +/- 0.48 44.336% * 57.7393% (0.49 2.75 3.21) = 52.945% kept HN ALA 81 - QG2 ILE 79 3.76 +/- 0.10 55.328% * 41.1192% (0.15 6.32 24.13) = 47.053% kept HN VAL 84 - QG2 ILE 9 10.49 +/- 0.36 0.121% * 0.2526% (0.30 0.02 0.02) = 0.001% HN VAL 84 - QG2 ILE 79 10.16 +/- 0.37 0.156% * 0.0784% (0.09 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 79 12.06 +/- 0.27 0.052% * 0.1920% (0.22 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 9 16.75 +/- 0.50 0.007% * 0.6185% (0.72 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1258 (9.17, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.119, support = 7.77, residual support = 235.8: HN ILE 79 - QG2 ILE 79 3.50 +/- 0.10 95.913% * 54.0742% (0.11 7.98 244.02) = 96.507% kept HN ILE 79 - QG2 ILE 9 5.96 +/- 0.27 4.087% * 45.9258% (0.36 2.10 9.34) = 3.493% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1259 (9.46, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 5.04, residual support = 53.9: HN THR 10 - QG2 ILE 9 2.54 +/- 0.45 90.084% * 82.7043% (0.86 5.15 55.08) = 97.790% kept HN THR 10 - QG2 ILE 79 3.93 +/- 0.28 9.810% * 17.1647% (0.27 3.44 14.32) = 2.210% HN LYS+ 58 - QG2 ILE 79 8.37 +/- 0.17 0.097% * 0.0310% (0.08 0.02 0.02) = 0.000% HN LYS+ 58 - QG2 ILE 9 12.33 +/- 0.38 0.009% * 0.1000% (0.27 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 0.02, residual support = 9.34: HN ILE 79 - HG12 ILE 9 6.63 +/- 0.52 100.000% *100.0000% (0.30 0.02 9.34) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.105, support = 6.62, residual support = 123.3: HN ILE 79 - HG2 ARG+ 78 3.27 +/- 0.68 79.195% * 22.6047% (0.08 6.37 73.82) = 66.886% kept HN ILE 79 - HG12 ILE 79 4.29 +/- 0.11 18.479% * 43.7255% (0.13 7.55 244.02) = 30.188% kept HN ILE 79 - HG13 ILE 9 6.20 +/- 0.45 2.326% * 33.6698% (0.30 2.59 9.34) = 2.926% kept Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 5.53, residual support = 53.6: HN THR 10 - HG13 ILE 9 4.58 +/- 0.34 60.930% * 94.9215% (0.62 5.65 55.08) = 97.328% kept HN THR 10 - HG2 ARG+ 78 5.49 +/- 1.22 32.708% * 4.8358% (0.17 1.06 0.42) = 2.662% kept HN THR 10 - HG12 ILE 79 7.37 +/- 0.29 3.583% * 0.1493% (0.27 0.02 14.32) = 0.009% HN LYS+ 58 - HG2 ARG+ 78 8.67 +/- 0.98 2.056% * 0.0148% (0.03 0.02 0.02) = 0.001% HN LYS+ 58 - HG12 ILE 79 9.69 +/- 0.26 0.665% * 0.0242% (0.04 0.02 0.02) = 0.000% HN LYS+ 58 - HG13 ILE 9 14.53 +/- 0.58 0.058% * 0.0544% (0.10 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1264 (6.50, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.55, residual support = 7.72: QE TYR 22 - QD1 ILE 9 1.98 +/- 0.15 100.000% *100.0000% (0.98 3.55 7.72) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1265 (6.93, 0.85, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.17, residual support = 7.72: QD TYR 22 - QD1 ILE 9 3.82 +/- 0.26 98.933% * 97.3430% (1.00 1.17 7.72) = 99.983% kept QD TYR 77 - QD1 ILE 9 8.32 +/- 0.48 0.959% * 1.5779% (0.95 0.02 0.02) = 0.016% HD22 ASN 88 - QD1 ILE 9 12.28 +/- 0.69 0.108% * 1.0791% (0.65 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1266 (9.17, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.8, residual support = 9.34: HN ILE 79 - QD1 ILE 9 3.70 +/- 0.49 100.000% *100.0000% (0.41 2.80 9.34) = 100.000% kept Distance limit 3.87 A violated in 3 structures by 0.13 A, kept. Peak 1267 (9.46, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.2, residual support = 55.1: HN THR 10 - QD1 ILE 9 3.67 +/- 0.33 99.853% * 99.9377% (0.84 5.20 55.08) = 100.000% kept HN LYS+ 58 - QD1 ILE 9 11.00 +/- 0.49 0.147% * 0.0623% (0.14 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1268 (8.91, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 0.335, residual support = 0.651: HN LEU 7 - QD1 ILE 9 4.64 +/- 0.41 99.279% * 92.0777% (0.69 0.34 0.65) = 99.938% kept HN VAL 43 - QD1 ILE 9 11.04 +/- 0.65 0.721% * 7.9223% (0.99 0.02 0.02) = 0.062% Distance limit 4.97 A violated in 2 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1269 (8.74, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.93, residual support = 28.6: HN LYS+ 20 - QD1 ILE 9 3.46 +/- 0.66 97.306% * 99.4881% (0.98 3.93 28.63) = 99.986% kept HN LYS+ 32 - QD1 ILE 9 7.32 +/- 0.49 2.694% * 0.5119% (0.99 0.02 0.02) = 0.014% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 1.5, residual support = 7.72: QE TYR 22 - HG12 ILE 9 3.68 +/- 0.70 100.000% *100.0000% (0.72 1.50 7.72) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 1.5, residual support = 7.71: QE TYR 22 - HG13 ILE 9 3.76 +/- 0.46 80.240% * 99.0529% (0.72 1.50 7.72) = 99.857% kept QE TYR 22 - HG12 ILE 79 5.05 +/- 0.59 18.932% * 0.5872% (0.32 0.02 0.11) = 0.140% QE TYR 22 - HG2 ARG+ 78 8.48 +/- 0.81 0.828% * 0.3599% (0.20 0.02 0.02) = 0.004% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.57, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0946, support = 3.27, residual support = 43.9: O T HB THR 10 - QG2 THR 10 2.15 +/- 0.02 100.000% * 98.3928% (0.09 3.27 43.88) = 100.000% kept T HA TYR 100 - QG2 THR 10 25.57 +/- 2.40 0.000% * 0.3079% (0.05 0.02 0.02) = 0.000% HA ASP- 105 - QG2 THR 10 33.39 +/- 5.34 0.000% * 0.6497% (0.10 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 46.49 +/-10.01 0.000% * 0.6497% (0.10 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.83, 1.02, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.137, support = 3.85, residual support = 42.3: O T HA THR 10 - QG2 THR 10 2.67 +/- 0.09 94.761% * 45.8170% (0.13 3.89 43.88) = 94.614% kept HA ASN 12 - QG2 THR 10 4.47 +/- 0.23 4.583% * 53.9218% (0.19 3.15 15.30) = 5.385% kept T HA ILE 79 - QG2 THR 10 6.46 +/- 0.32 0.527% * 0.1170% (0.07 0.02 14.32) = 0.001% HA GLN 49 - QG2 THR 10 8.29 +/- 0.50 0.118% * 0.0764% (0.04 0.02 0.02) = 0.000% HA ASP- 54 - QG2 THR 10 12.10 +/- 0.75 0.012% * 0.0679% (0.04 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1274 (4.84, 4.55, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 2.45, residual support = 43.9: O T HA THR 10 - HB THR 10 3.02 +/- 0.03 97.669% * 98.0770% (0.99 2.45 43.88) = 99.985% kept HA ILE 79 - HB THR 10 5.88 +/- 0.28 1.876% * 0.6174% (0.76 0.02 14.32) = 0.012% HA ASN 12 - HB THR 10 7.55 +/- 0.32 0.419% * 0.6469% (0.80 0.02 15.30) = 0.003% HA ASP- 83 - HB THR 10 12.00 +/- 0.29 0.025% * 0.2014% (0.25 0.02 0.02) = 0.000% HA ASP- 54 - HB THR 10 13.99 +/- 0.72 0.010% * 0.4574% (0.57 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.12, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.0935, support = 0.02, residual support = 0.02: HB2 PHE 16 - QG2 THR 10 7.52 +/- 0.97 92.487% * 27.6878% (0.07 0.02 0.02) = 82.499% kept T HA VAL 73 - QG2 THR 10 11.94 +/- 0.46 7.513% * 72.3122% (0.19 0.02 0.02) = 17.501% kept Distance limit 3.89 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.529, support = 2.93, residual support = 20.1: QG2 THR 10 - HB THR 11 5.17 +/- 0.29 6.895% * 74.4901% (0.61 5.49 40.45) = 43.830% kept T QG1 VAL 39 - HB THR 11 2.94 +/- 1.15 79.888% * 4.9846% (0.30 0.75 6.40) = 33.983% kept QG2 VAL 38 - HB THR 11 4.60 +/- 0.34 13.128% * 19.8040% (0.72 1.23 0.99) = 22.186% kept QD1 LEU 7 - HB THR 11 11.93 +/- 0.48 0.042% * 0.1213% (0.27 0.02 0.02) = 0.000% QG1 VAL 73 - HB THR 11 12.71 +/- 0.38 0.028% * 0.1329% (0.30 0.02 0.02) = 0.000% QD1 LEU 50 - HB THR 11 13.90 +/- 0.29 0.017% * 0.0640% (0.14 0.02 0.02) = 0.000% QG1 VAL 97 - HB THR 11 19.16 +/- 2.45 0.003% * 0.1329% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HB THR 11 48.01 +/- 9.38 0.000% * 0.2701% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 1 structures by 0.07 A, kept. Peak 1277 (0.90, 1.10, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 2.72, residual support = 5.93: QG1 VAL 39 - QG2 THR 11 2.60 +/- 1.03 52.384% * 22.2725% (0.65 2.96 6.40) = 51.275% kept QG2 VAL 38 - QG2 THR 11 2.38 +/- 0.28 45.309% * 21.7197% (0.90 2.08 0.99) = 43.249% kept QG2 THR 10 - QG2 THR 11 3.98 +/- 0.31 2.246% * 55.4731% (0.85 5.58 40.45) = 5.476% kept QD1 LEU 37 - QG2 THR 11 7.81 +/- 0.44 0.036% * 0.0461% (0.20 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 11 10.27 +/- 0.29 0.008% * 0.1506% (0.65 0.02 0.02) = 0.000% T QD1 LEU 7 - QG2 THR 11 9.01 +/- 0.30 0.016% * 0.0461% (0.20 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 THR 11 16.53 +/- 1.98 0.000% * 0.1506% (0.65 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 11 39.82 +/- 7.91 0.000% * 0.1412% (0.61 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1278 (3.86, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 1.66, residual support = 6.4: HA VAL 39 - QG2 THR 11 2.70 +/- 0.48 99.101% * 92.5067% (0.84 1.66 6.40) = 99.989% kept HB THR 41 - QG2 THR 11 6.67 +/- 0.58 0.617% * 1.1943% (0.90 0.02 0.02) = 0.008% HD2 PRO 17 - QG2 THR 11 8.16 +/- 0.31 0.221% * 0.8615% (0.65 0.02 0.02) = 0.002% HB3 SER 45 - QG2 THR 11 10.67 +/- 0.53 0.036% * 0.5970% (0.45 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 11 13.99 +/- 0.78 0.009% * 1.1943% (0.90 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 THR 11 14.09 +/- 0.27 0.007% * 0.4998% (0.38 0.02 0.02) = 0.000% T HA LEU 68 - QG2 THR 11 14.61 +/- 0.26 0.006% * 0.5970% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 11 18.13 +/- 0.43 0.002% * 0.7539% (0.57 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 11 23.90 +/- 3.22 0.001% * 0.7539% (0.57 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 11 35.61 +/- 7.49 0.000% * 0.8615% (0.65 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 11 40.31 +/- 9.05 0.000% * 0.1802% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1279 (4.50, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.47, residual support = 37.8: O T HB THR 11 - QG2 THR 11 2.17 +/- 0.00 99.316% * 96.3385% (0.90 3.47 37.82) = 99.997% kept T HA THR 14 - QG2 THR 11 5.49 +/- 0.20 0.392% * 0.5864% (0.95 0.02 21.63) = 0.002% HA ALA 13 - QG2 THR 11 5.99 +/- 0.11 0.229% * 0.2115% (0.34 0.02 15.46) = 0.001% T HA THR 41 - QG2 THR 11 8.36 +/- 0.43 0.032% * 0.3017% (0.49 0.02 0.02) = 0.000% T HA LYS+ 20 - QG2 THR 11 9.25 +/- 0.18 0.017% * 0.1086% (0.18 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 11 12.38 +/- 0.65 0.003% * 0.4964% (0.80 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 11 13.11 +/- 0.47 0.002% * 0.4010% (0.65 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 11 14.31 +/- 0.71 0.001% * 0.6076% (0.98 0.02 0.02) = 0.000% HA SER 45 - QG2 THR 11 11.04 +/- 0.23 0.006% * 0.0957% (0.15 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 11 17.95 +/- 1.72 0.000% * 0.6199% (1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 11 15.79 +/- 0.23 0.001% * 0.2327% (0.38 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1280 (4.79, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HA GLN 49 - QG2 THR 11 9.94 +/- 0.23 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.75 A violated in 20 structures by 6.19 A, eliminated. Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 14 chemical-shift based assignments, quality = 0.882, support = 1.83, residual support = 7.9: T QB MET 18 - QG2 THR 11 3.99 +/- 0.17 65.996% * 73.8198% (0.92 1.92 8.63) = 90.759% kept T HB ILE 9 - QG2 THR 11 4.78 +/- 0.51 25.227% * 19.4441% (0.49 0.96 0.73) = 9.138% kept HG3 MET 46 - QG2 THR 11 6.17 +/- 0.57 5.808% * 0.6061% (0.73 0.02 0.02) = 0.066% T HB ILE 79 - QG2 THR 11 7.39 +/- 0.30 1.716% * 0.8273% (0.99 0.02 0.02) = 0.026% HB3 LYS+ 34 - QG2 THR 11 8.97 +/- 0.43 0.574% * 0.5400% (0.65 0.02 0.02) = 0.006% HG3 GLN 49 - QG2 THR 11 10.35 +/- 0.36 0.225% * 0.4392% (0.53 0.02 0.02) = 0.002% HG3 GLU- 60 - QG2 THR 11 11.60 +/- 0.43 0.114% * 0.7486% (0.90 0.02 0.02) = 0.002% HB2 GLU- 19 - QG2 THR 11 10.04 +/- 0.30 0.261% * 0.2081% (0.25 0.02 0.02) = 0.001% QG MET 96 - QG2 THR 11 16.17 +/- 2.31 0.022% * 0.6061% (0.73 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 THR 11 18.93 +/- 2.59 0.009% * 0.8273% (0.99 0.02 0.02) = 0.000% HB3 MET 26 - QG2 THR 11 13.90 +/- 0.37 0.039% * 0.1462% (0.18 0.02 0.02) = 0.000% HB VAL 97 - QG2 THR 11 19.36 +/- 2.01 0.007% * 0.6684% (0.80 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 11 22.95 +/- 2.92 0.003% * 0.3133% (0.38 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 11 47.27 +/- 9.69 0.000% * 0.8055% (0.97 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 7 structures by 0.28 A, kept. Peak 1282 (8.35, 1.02, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.194, support = 6.2, residual support = 40.5: HN THR 11 - QG2 THR 10 2.77 +/- 0.60 99.292% * 98.3117% (0.19 6.20 40.45) = 99.999% kept HN ASP- 83 - QG2 THR 10 7.73 +/- 0.24 0.351% * 0.1669% (0.10 0.02 0.02) = 0.001% HN LEU 50 - QG2 THR 10 8.66 +/- 0.56 0.206% * 0.0489% (0.03 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 10 11.56 +/- 0.76 0.030% * 0.2751% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 9.50 +/- 0.70 0.117% * 0.0429% (0.03 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.33 +/- 0.22 0.001% * 0.2424% (0.15 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 10 18.33 +/- 0.20 0.002% * 0.0979% (0.06 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 26.27 +/- 2.22 0.000% * 0.1669% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 33.10 +/- 4.66 0.000% * 0.2751% (0.17 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 10 30.96 +/- 3.94 0.000% * 0.2052% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 46.20 +/- 9.53 0.000% * 0.1669% (0.10 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1283 (9.46, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 6.17, residual support = 43.9: HN THR 10 - QG2 THR 10 3.72 +/- 0.11 99.532% * 99.8892% (0.19 6.17 43.88) = 99.999% kept HN LYS+ 58 - QG2 THR 10 9.18 +/- 0.66 0.468% * 0.1108% (0.07 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1284 (7.35, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 3.03, residual support = 15.3: HD22 ASN 12 - QG2 THR 10 5.46 +/- 0.88 68.593% * 98.5648% (0.19 3.04 15.30) = 99.709% kept QE PHE 16 - QG2 THR 10 6.93 +/- 1.35 29.444% * 0.6415% (0.19 0.02 0.02) = 0.279% HN VAL 38 - QG2 THR 10 10.26 +/- 0.68 1.200% * 0.5002% (0.15 0.02 0.02) = 0.009% HN THR 41 - QG2 THR 10 10.95 +/- 0.48 0.763% * 0.2934% (0.09 0.02 0.02) = 0.003% Distance limit 4.41 A violated in 14 structures by 1.05 A, eliminated. Peak unassigned. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.6, residual support = 37.8: O HN THR 11 - HA THR 11 2.92 +/- 0.02 97.185% * 98.1354% (0.92 5.60 37.82) = 99.995% kept HN ASP- 83 - HA THR 11 5.33 +/- 0.20 2.727% * 0.1843% (0.49 0.02 0.02) = 0.005% HN ASN 88 - HA THR 11 10.47 +/- 0.68 0.051% * 0.3039% (0.80 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 11.29 +/- 0.21 0.030% * 0.0541% (0.14 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 14.91 +/- 0.46 0.006% * 0.0474% (0.13 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 25.10 +/- 0.49 0.000% * 0.2677% (0.71 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 22.98 +/- 0.32 0.000% * 0.1081% (0.29 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 11 28.31 +/- 2.91 0.000% * 0.1843% (0.49 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 11 36.64 +/- 5.84 0.000% * 0.3039% (0.80 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 34.01 +/- 5.01 0.000% * 0.2266% (0.60 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 52.86 +/-11.30 0.000% * 0.1843% (0.49 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 5.86, residual support = 42.8: O HN ASN 12 - HA THR 11 2.31 +/- 0.12 99.988% * 99.2550% (0.89 5.86 42.76) = 100.000% kept HN GLU- 60 - HA THR 11 14.20 +/- 0.47 0.002% * 0.3476% (0.92 0.02 0.02) = 0.000% HN GLU- 89 - HA THR 11 10.86 +/- 0.69 0.010% * 0.0475% (0.13 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 19.14 +/- 0.29 0.000% * 0.3499% (0.92 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.38, support = 5.83, residual support = 27.3: HN ALA 81 - HA THR 11 3.35 +/- 0.48 99.546% * 98.8864% (0.38 5.83 27.28) = 99.998% kept HN VAL 84 - HA THR 11 8.85 +/- 0.42 0.333% * 0.4019% (0.45 0.02 0.02) = 0.001% HN THR 85 - HA THR 11 10.49 +/- 0.59 0.119% * 0.1446% (0.16 0.02 0.02) = 0.000% HN SER 67 - HA THR 11 22.07 +/- 0.33 0.002% * 0.5671% (0.64 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 5 structures by 0.13 A, kept. Peak 1288 (8.50, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.21, residual support = 42.8: HN ASN 12 - HB THR 11 3.21 +/- 0.21 99.990% * 99.4298% (0.72 6.21 42.76) = 100.000% kept HN GLU- 60 - HB THR 11 15.57 +/- 0.52 0.008% * 0.2803% (0.63 0.02 0.02) = 0.000% HN LEU 68 - HB THR 11 19.36 +/- 0.41 0.002% * 0.2898% (0.65 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 1289 (7.32, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.62, residual support = 21.6: HN THR 14 - QG2 THR 11 3.72 +/- 0.12 85.621% * 99.5892% (0.98 5.63 21.63) = 99.969% kept HN VAL 38 - QG2 THR 11 5.46 +/- 0.38 9.817% * 0.1485% (0.41 0.02 0.99) = 0.017% HN THR 41 - QG2 THR 11 6.17 +/- 0.39 4.562% * 0.2623% (0.73 0.02 0.02) = 0.014% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1290 (5.63, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.31, residual support = 11.4: HA HIS 80 - QG2 THR 11 4.72 +/- 0.13 100.000% *100.0000% (0.98 2.31 11.40) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.02 A, kept. Peak 1291 (8.35, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 37.8: HN THR 11 - QG2 THR 11 2.15 +/- 0.25 99.634% * 97.6197% (1.00 4.37 37.82) = 99.999% kept HN ASP- 83 - QG2 THR 11 5.84 +/- 0.39 0.348% * 0.2353% (0.53 0.02 0.02) = 0.001% HN ASN 88 - QG2 THR 11 10.47 +/- 0.40 0.010% * 0.3879% (0.87 0.02 0.02) = 0.000% HN LEU 50 - QG2 THR 11 10.96 +/- 0.25 0.007% * 0.0690% (0.15 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 11 13.97 +/- 0.42 0.002% * 0.0605% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 11 19.81 +/- 0.33 0.000% * 0.3418% (0.76 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 11 18.09 +/- 0.26 0.000% * 0.1380% (0.31 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 11 22.98 +/- 2.57 0.000% * 0.2353% (0.53 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 11 27.41 +/- 4.32 0.000% * 0.2893% (0.65 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 11 29.48 +/- 5.00 0.000% * 0.3879% (0.87 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 11 42.68 +/- 9.60 0.000% * 0.2353% (0.53 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1292 (8.50, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 0.02, residual support = 42.7: HN ASN 12 - QG2 THR 11 4.32 +/- 0.11 99.859% * 35.9711% (0.99 0.02 42.76) = 99.876% kept HN GLU- 60 - QG2 THR 11 13.84 +/- 0.38 0.095% * 31.4809% (0.87 0.02 0.02) = 0.083% HN LEU 68 - QG2 THR 11 15.61 +/- 0.27 0.046% * 32.5480% (0.90 0.02 0.02) = 0.041% Distance limit 3.83 A violated in 18 structures by 0.49 A, eliminated. Peak unassigned. Peak 1293 (8.67, 1.10, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.96, residual support = 27.3: HN ALA 81 - QG2 THR 11 3.35 +/- 0.14 99.389% * 98.6942% (0.41 4.96 27.28) = 99.998% kept HN VAL 84 - QG2 THR 11 8.46 +/- 0.29 0.411% * 0.4712% (0.49 0.02 0.02) = 0.002% HN THR 85 - QG2 THR 11 9.65 +/- 0.56 0.196% * 0.1696% (0.18 0.02 0.02) = 0.000% HN SER 67 - QG2 THR 11 18.41 +/- 0.26 0.004% * 0.6650% (0.69 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 5.0, residual support = 159.9: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 99.984% * 98.7713% (0.89 5.00 159.92) = 100.000% kept HD2 ARG+ 47 - HB3 ASN 12 8.04 +/- 1.09 0.014% * 0.3847% (0.86 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 ASN 12 11.73 +/- 1.13 0.001% * 0.3907% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ASN 12 19.87 +/- 1.36 0.000% * 0.2895% (0.65 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 ASN 12 43.23 +/- 8.40 0.000% * 0.1639% (0.37 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.0, residual support = 159.9: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 100.000% * 99.9368% (0.88 5.00 159.92) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 43.23 +/- 8.40 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1296 (0.68, 3.08, 38.31 ppm): 16 chemical-shift based assignments, quality = 0.415, support = 0.0198, residual support = 49.8: QG1 VAL 82 - HB2 ASN 12 4.52 +/- 0.17 85.462% * 21.6236% (0.43 0.02 53.08) = 91.572% kept QG2 THR 10 - HB2 ASN 12 6.26 +/- 0.20 12.664% * 12.0892% (0.24 0.02 15.30) = 7.586% kept QD1 ILE 48 - HB2 ASN 12 9.93 +/- 0.67 0.825% * 11.0773% (0.22 0.02 0.02) = 0.453% QD1 LEU 57 - HB2 ASN 12 10.55 +/- 0.91 0.626% * 6.0122% (0.12 0.02 0.02) = 0.187% QD1 LEU 31 - HB2 ASN 12 13.11 +/- 0.59 0.150% * 16.6729% (0.33 0.02 0.02) = 0.124% QD1 ILE 79 - HB2 ASN 12 12.43 +/- 0.64 0.210% * 6.0122% (0.12 0.02 0.02) = 0.062% QG2 VAL 73 - HB2 ASN 12 16.26 +/- 0.30 0.040% * 6.8544% (0.14 0.02 0.02) = 0.014% QG2 VAL 4 - HB2 ASN 12 23.45 +/- 0.32 0.004% * 6.0122% (0.12 0.02 0.02) = 0.001% QG2 VAL 4 - HB2 TYR 107 31.75 +/- 8.25 0.011% * 0.9501% (0.02 0.02 0.02) = 0.001% QD1 LEU 31 - HB2 TYR 107 30.38 +/- 4.98 0.002% * 2.6347% (0.05 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 TYR 107 34.50 +/- 6.38 0.001% * 3.4171% (0.07 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 TYR 107 30.88 +/- 5.14 0.002% * 1.7505% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 TYR 107 33.27 +/- 5.73 0.001% * 1.0832% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 107 37.05 +/- 6.17 0.001% * 1.9104% (0.04 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 33.54 +/- 5.06 0.001% * 0.9501% (0.02 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 TYR 107 39.01 +/- 4.81 0.000% * 0.9501% (0.02 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 10 structures by 0.29 A, eliminated. Peak unassigned. Peak 1297 (0.68, 2.82, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.431, support = 2.9, residual support = 52.1: T QG1 VAL 82 - HB3 ASN 12 3.51 +/- 0.20 95.384% * 58.1974% (0.44 2.88 53.08) = 97.287% kept QG2 THR 10 - HB3 ASN 12 6.12 +/- 0.49 3.788% * 40.8174% (0.24 3.61 15.30) = 2.710% kept QD1 ILE 48 - HB3 ASN 12 8.74 +/- 0.85 0.481% * 0.2073% (0.22 0.02 0.02) = 0.002% QD1 LEU 31 - HB3 ASN 12 11.99 +/- 0.73 0.068% * 0.3120% (0.34 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 ASN 12 10.37 +/- 1.22 0.180% * 0.1125% (0.12 0.02 0.02) = 0.000% QD1 ILE 79 - HB3 ASN 12 11.58 +/- 0.94 0.083% * 0.1125% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ASN 12 15.43 +/- 0.59 0.014% * 0.1283% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 ASN 12 22.59 +/- 0.52 0.001% * 0.1125% (0.12 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 4.53, residual support = 159.9: O T HA ASN 12 - HB3 ASN 12 2.90 +/- 0.24 99.791% * 99.2965% (0.89 4.53 159.92) = 99.999% kept HA THR 10 - HB3 ASN 12 8.51 +/- 0.15 0.170% * 0.3361% (0.68 0.02 15.30) = 0.001% HA ILE 79 - HB3 ASN 12 12.43 +/- 0.95 0.017% * 0.1808% (0.37 0.02 0.02) = 0.000% T HA GLN 49 - HB3 ASN 12 11.99 +/- 0.98 0.021% * 0.0770% (0.16 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASN 12 20.64 +/- 1.05 0.001% * 0.1096% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.743, support = 4.5, residual support = 159.9: O T HA ASN 12 - HB2 ASN 12 2.47 +/- 0.07 99.944% * 99.3192% (0.74 4.50 159.92) = 100.000% kept HA THR 10 - HB2 ASN 12 8.93 +/- 0.24 0.047% * 0.1985% (0.33 0.02 15.30) = 0.000% T HA GLN 49 - HB2 ASN 12 12.90 +/- 0.56 0.005% * 0.2575% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASN 12 13.30 +/- 0.55 0.004% * 0.0716% (0.12 0.02 0.02) = 0.000% T HA ASN 12 - HB2 TYR 107 44.49 +/- 8.36 0.000% * 0.0698% (0.12 0.02 0.02) = 0.000% T HA GLN 49 - HB2 TYR 107 41.77 +/- 5.63 0.000% * 0.0407% (0.07 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 42.77 +/- 7.62 0.000% * 0.0314% (0.05 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 41.45 +/- 6.38 0.000% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.449, support = 4.18, residual support = 91.1: O HD22 ASN 12 - HB2 ASN 12 3.97 +/- 0.28 88.301% * 12.7526% (0.12 4.19 159.92) = 53.108% kept HN THR 14 - HB2 ASN 12 5.63 +/- 0.09 11.498% * 86.4632% (0.82 4.17 13.06) = 46.888% kept HN THR 41 - HB2 ASN 12 11.75 +/- 0.60 0.152% * 0.3756% (0.74 0.02 0.02) = 0.003% HN VAL 38 - HB2 ASN 12 14.15 +/- 0.42 0.047% * 0.2366% (0.47 0.02 0.02) = 0.001% HN THR 41 - HB2 TYR 107 35.21 +/- 8.60 0.001% * 0.0594% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HB2 TYR 107 35.05 +/- 7.86 0.001% * 0.0374% (0.07 0.02 0.02) = 0.000% HN THR 14 - HB2 TYR 107 42.92 +/- 8.78 0.000% * 0.0656% (0.13 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 41.93 +/- 8.01 0.000% * 0.0096% (0.02 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 5.09, residual support = 159.9: O HD21 ASN 12 - HB2 ASN 12 3.73 +/- 0.27 99.999% * 98.9545% (0.40 5.09 159.92) = 100.000% kept HN TRP 117 - HB2 TYR 107 31.64 +/- 1.34 0.000% * 0.1343% (0.14 0.02 0.02) = 0.000% HN TRP 117 - HB2 ASN 12 68.31 +/-14.22 0.000% * 0.8498% (0.87 0.02 0.02) = 0.000% HD21 ASN 12 - HB2 TYR 107 42.24 +/- 7.63 0.000% * 0.0614% (0.06 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 6 structures by 0.10 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 6.03, residual support = 159.9: O HN ASN 12 - HB2 ASN 12 3.55 +/- 0.04 99.985% * 99.3019% (0.86 6.03 159.92) = 100.000% kept HN GLU- 60 - HB2 ASN 12 15.79 +/- 0.74 0.014% * 0.2731% (0.71 0.02 0.02) = 0.000% HN LEU 68 - HB2 ASN 12 24.10 +/- 0.42 0.001% * 0.2848% (0.74 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 36.02 +/- 6.95 0.000% * 0.0450% (0.12 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 42.25 +/- 7.96 0.000% * 0.0520% (0.14 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 43.49 +/- 4.85 0.000% * 0.0432% (0.11 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 5.09, residual support = 159.9: O HD21 ASN 12 - HB3 ASN 12 2.86 +/- 0.50 100.000% * 99.1485% (0.40 5.09 159.92) = 100.000% kept HN TRP 117 - HB3 ASN 12 67.42 +/-13.72 0.000% * 0.8515% (0.88 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 6.03, residual support = 159.9: O HN ASN 12 - HB3 ASN 12 2.51 +/- 0.19 99.998% * 99.3693% (0.89 6.03 159.92) = 100.000% kept HN GLU- 60 - HB3 ASN 12 15.05 +/- 1.05 0.002% * 0.3122% (0.85 0.02 0.02) = 0.000% HN LEU 68 - HB3 ASN 12 22.84 +/- 0.71 0.000% * 0.3185% (0.86 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.293, support = 4.19, residual support = 137.8: O HD22 ASN 12 - HB3 ASN 12 3.28 +/- 0.55 94.135% * 24.4909% (0.22 4.19 159.92) = 84.904% kept HN THR 14 - HB3 ASN 12 5.46 +/- 0.24 5.493% * 74.6120% (0.68 4.17 13.06) = 15.093% kept HN THR 41 - HB3 ASN 12 10.43 +/- 0.68 0.134% * 0.4524% (0.86 0.02 0.02) = 0.002% QE PHE 16 - HB3 ASN 12 10.37 +/- 0.98 0.202% * 0.1044% (0.20 0.02 0.02) = 0.001% HN VAL 38 - HB3 ASN 12 12.90 +/- 0.41 0.036% * 0.3404% (0.65 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1306 (4.18, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 3.44, residual support = 46.4: HB THR 14 - QB ALA 13 4.25 +/- 0.17 95.230% * 96.3513% (0.81 3.44 46.36) = 99.974% kept HA LEU 37 - QB ALA 13 8.51 +/- 0.36 1.532% * 0.6014% (0.87 0.02 0.02) = 0.010% HA VAL 84 - QB ALA 13 8.10 +/- 0.35 2.040% * 0.4338% (0.62 0.02 0.02) = 0.010% HA THR 85 - QB ALA 13 9.69 +/- 0.79 0.757% * 0.4607% (0.66 0.02 0.02) = 0.004% HA GLU- 89 - QB ALA 13 10.58 +/- 0.43 0.416% * 0.6014% (0.87 0.02 0.02) = 0.003% HA1 GLY 76 - QB ALA 13 18.15 +/- 0.21 0.016% * 0.2757% (0.40 0.02 0.02) = 0.000% HA GLU- 98 - QB ALA 13 21.60 +/- 2.25 0.007% * 0.4870% (0.70 0.02 0.02) = 0.000% HA THR 2 - QB ALA 13 25.54 +/- 0.33 0.002% * 0.2517% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QB ALA 13 56.89 +/-12.09 0.000% * 0.5370% (0.77 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 2 structures by 0.07 A, kept. Peak 1307 (3.85, 1.42, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.542, support = 0.744, residual support = 3.24: HA VAL 39 - QB ALA 13 3.61 +/- 0.34 78.255% * 80.5983% (0.55 0.75 3.26) = 99.165% kept HB THR 41 - QB ALA 13 4.73 +/- 0.84 21.303% * 2.4558% (0.62 0.02 0.02) = 0.823% HD2 PRO 17 - QB ALA 13 10.56 +/- 0.16 0.139% * 3.4046% (0.87 0.02 0.02) = 0.007% HB3 SER 45 - QB ALA 13 9.39 +/- 0.85 0.275% * 0.8452% (0.21 0.02 0.02) = 0.004% QB SER 95 - QB ALA 13 15.83 +/- 0.80 0.012% * 2.4558% (0.62 0.02 0.02) = 0.000% HA1 GLY 64 - QB ALA 13 16.92 +/- 0.37 0.008% * 2.4558% (0.62 0.02 0.02) = 0.000% QB SER 103 - QB ALA 13 24.60 +/- 4.11 0.002% * 3.1709% (0.81 0.02 0.02) = 0.000% HA LEU 68 - QB ALA 13 18.60 +/- 0.34 0.004% * 0.8452% (0.21 0.02 0.02) = 0.000% HB3 SER 67 - QB ALA 13 22.10 +/- 0.48 0.002% * 1.1717% (0.30 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 13 36.22 +/- 8.48 0.001% * 1.4248% (0.36 0.02 0.02) = 0.000% QB SER 113 - QB ALA 13 40.70 +/- 9.93 0.001% * 1.1717% (0.30 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 2 structures by 0.07 A, kept. Peak 1308 (0.88, 1.42, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.786, support = 0.0196, residual support = 0.663: QG2 VAL 38 - QB ALA 13 5.33 +/- 0.30 68.710% * 19.0455% (0.81 0.02 0.02) = 71.521% kept QG2 THR 10 - QB ALA 13 6.35 +/- 0.48 26.213% * 18.5835% (0.79 0.02 2.44) = 26.623% kept QD2 LEU 37 - QB ALA 13 8.52 +/- 0.46 4.357% * 5.6856% (0.24 0.02 0.02) = 1.354% QD1 LEU 7 - QB ALA 13 12.85 +/- 0.39 0.358% * 17.4256% (0.74 0.02 0.02) = 0.341% QD1 LEU 50 - QB ALA 13 14.57 +/- 0.17 0.168% * 11.9964% (0.51 0.02 0.02) = 0.110% QD1 LEU 68 - QB ALA 13 14.30 +/- 0.34 0.191% * 4.5124% (0.19 0.02 0.02) = 0.047% QG1 VAL 114 - QB ALA 13 40.26 +/- 8.86 0.002% * 22.7510% (0.96 0.02 0.02) = 0.003% Distance limit 3.14 A violated in 20 structures by 1.90 A, eliminated. Peak unassigned. Peak 1309 (1.11, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.602, support = 4.02, residual support = 35.5: QG2 THR 14 - QB ALA 13 2.91 +/- 0.66 80.388% * 29.5740% (0.43 3.87 46.36) = 64.719% kept QG2 THR 11 - QB ALA 13 3.79 +/- 0.13 18.806% * 68.9002% (0.91 4.28 15.46) = 35.274% kept QG2 THR 10 - QB ALA 13 6.35 +/- 0.48 0.738% * 0.3093% (0.88 0.02 2.44) = 0.006% HG3 LYS+ 20 - QB ALA 13 11.69 +/- 0.30 0.021% * 0.3376% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 32 - QB ALA 13 12.71 +/- 0.64 0.012% * 0.2603% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 20 - QB ALA 13 12.61 +/- 0.35 0.013% * 0.2204% (0.62 0.02 0.02) = 0.000% T HG3 ARG+ 78 - QB ALA 13 11.72 +/- 0.67 0.020% * 0.1162% (0.33 0.02 0.02) = 0.000% HB3 LEU 68 - QB ALA 13 18.75 +/- 0.56 0.001% * 0.1162% (0.33 0.02 0.02) = 0.000% QG2 THR 2 - QB ALA 13 22.08 +/- 0.70 0.000% * 0.1658% (0.47 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 2 structures by 0.05 A, kept. Peak 1311 (7.31, 1.42, 62.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.64, residual support = 46.4: HN THR 14 - QB ALA 13 2.92 +/- 0.14 96.599% * 99.7308% (0.87 5.64 46.36) = 99.995% kept HN THR 41 - QB ALA 13 5.70 +/- 0.57 2.520% * 0.1346% (0.33 0.02 0.02) = 0.004% HE1 HIS 80 - QB ALA 13 6.45 +/- 0.35 0.881% * 0.1346% (0.33 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.41, 1.42, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.46, residual support = 23.2: O HN ALA 13 - QB ALA 13 2.12 +/- 0.12 99.999% * 98.9771% (0.81 5.46 23.17) = 100.000% kept HN SER 95 - QB ALA 13 17.69 +/- 0.92 0.000% * 0.3767% (0.84 0.02 0.02) = 0.000% HN GLU- 98 - QB ALA 13 20.93 +/- 2.23 0.000% * 0.2983% (0.66 0.02 0.02) = 0.000% HN ARG+ 110 - QB ALA 13 38.98 +/- 9.46 0.000% * 0.3478% (0.77 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.52, residual support = 23.2: O HN ALA 13 - HA ALA 13 2.87 +/- 0.05 99.999% * 98.4244% (0.72 3.52 23.17) = 100.000% kept HN SER 95 - HA ALA 13 22.62 +/- 0.99 0.000% * 0.5803% (0.74 0.02 0.02) = 0.000% HN GLU- 98 - HA ALA 13 26.94 +/- 2.65 0.000% * 0.4596% (0.59 0.02 0.02) = 0.000% HN ARG+ 110 - HA ALA 13 48.68 +/-11.75 0.000% * 0.5357% (0.69 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 4.06, residual support = 46.4: O HN THR 14 - HA ALA 13 3.53 +/- 0.04 98.437% * 99.6268% (0.77 4.06 46.36) = 99.997% kept HE1 HIS 80 - HA ALA 13 7.48 +/- 0.40 1.183% * 0.1866% (0.29 0.02 0.02) = 0.002% HN THR 41 - HA ALA 13 9.13 +/- 0.68 0.380% * 0.1866% (0.29 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1315 (7.31, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 3.77, residual support = 44.2: O HN THR 14 - HA THR 14 2.95 +/- 0.00 49.164% * 94.3215% (0.76 3.71 43.91) = 94.610% kept O HN THR 41 - HA THR 41 2.93 +/- 0.02 50.666% * 5.2135% (0.03 4.87 49.10) = 5.389% kept HE1 HIS 80 - HA THR 14 8.53 +/- 0.97 0.125% * 0.1937% (0.29 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 10.92 +/- 0.76 0.021% * 0.1937% (0.29 0.02 0.02) = 0.000% HN THR 14 - HA THR 41 11.16 +/- 0.77 0.019% * 0.0563% (0.08 0.02 0.02) = 0.000% HE1 HIS 80 - HA THR 41 13.81 +/- 0.54 0.005% * 0.0214% (0.03 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1316 (7.70, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.0527, support = 3.59, residual support = 37.3: O HN THR 42 - HA THR 41 2.98 +/- 0.26 99.960% * 85.2573% (0.05 3.59 37.30) = 99.999% kept HN THR 42 - HA THR 14 13.86 +/- 1.00 0.014% * 4.2940% (0.48 0.02 0.02) = 0.001% HN LYS+ 33 - HA THR 41 12.12 +/- 0.34 0.024% * 0.2091% (0.02 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 14 18.29 +/- 0.49 0.002% * 1.8912% (0.21 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 23.95 +/- 0.25 0.000% * 7.5173% (0.84 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.60 +/- 0.32 0.000% * 0.8311% (0.09 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1317 (8.43, 4.50, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.443, support = 3.85, residual support = 19.1: O HN ASP- 15 - HA THR 14 2.37 +/- 0.06 98.771% * 97.9001% (0.44 3.85 19.08) = 99.991% kept HN ALA 13 - HA THR 14 4.97 +/- 0.18 1.205% * 0.7396% (0.64 0.02 46.36) = 0.009% HN ALA 13 - HA THR 41 9.87 +/- 0.68 0.021% * 0.0818% (0.07 0.02 0.02) = 0.000% HN ASP- 15 - HA THR 41 14.73 +/- 0.99 0.002% * 0.0563% (0.05 0.02 0.02) = 0.000% HN SER 95 - HA THR 14 25.31 +/- 1.05 0.000% * 0.7027% (0.61 0.02 0.02) = 0.000% HN SER 95 - HA THR 41 18.07 +/- 1.15 0.001% * 0.0777% (0.07 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 14 27.02 +/- 0.33 0.000% * 0.3979% (0.35 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 41 25.31 +/- 0.31 0.000% * 0.0440% (0.04 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1318 (7.31, 4.17, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.55, residual support = 43.9: O HN THR 14 - HB THR 14 3.38 +/- 0.32 99.363% * 99.6669% (0.89 4.55 43.91) = 99.999% kept HE1 HIS 80 - HB THR 14 8.78 +/- 0.94 0.453% * 0.1665% (0.34 0.02 0.02) = 0.001% HN THR 41 - HB THR 14 10.03 +/- 0.83 0.183% * 0.1665% (0.34 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1319 (7.62, 4.17, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 3.46, residual support = 21.1: HN PHE 16 - HB THR 14 3.69 +/- 0.33 99.782% * 98.1382% (0.72 3.46 21.06) = 99.998% kept HD21 ASN 88 - HB THR 14 10.58 +/- 0.40 0.209% * 0.7655% (0.97 0.02 0.02) = 0.002% HN TYR 77 - HB THR 14 19.57 +/- 0.64 0.005% * 0.5052% (0.64 0.02 0.02) = 0.000% HN ASP- 75 - HB THR 14 23.42 +/- 0.71 0.002% * 0.3501% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HB THR 14 22.39 +/- 1.24 0.002% * 0.2410% (0.31 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 1320 (8.43, 4.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.551, support = 3.86, residual support = 22.5: HN ASP- 15 - HB THR 14 3.47 +/- 0.17 91.026% * 40.7065% (0.52 3.86 19.08) = 87.529% kept HN ALA 13 - HB THR 14 5.42 +/- 0.51 8.973% * 58.8378% (0.76 3.84 46.36) = 12.471% kept HN SER 95 - HB THR 14 24.59 +/- 1.35 0.001% * 0.2910% (0.72 0.02 0.02) = 0.000% HN LYS+ 69 - HB THR 14 25.44 +/- 0.70 0.001% * 0.1647% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1321 (7.32, 1.12, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 4.65, residual support = 43.9: HN THR 14 - QG2 THR 14 2.19 +/- 0.68 99.512% * 98.7349% (0.98 4.65 43.91) = 99.999% kept HN THR 41 - QG2 THR 14 7.62 +/- 0.87 0.104% * 0.2255% (0.52 0.02 0.02) = 0.000% HE1 HIS 80 - QG2 THR 14 6.14 +/- 1.27 0.276% * 0.0848% (0.20 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 14 7.46 +/- 0.78 0.106% * 0.1069% (0.25 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 2 25.53 +/- 1.02 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 2 20.23 +/- 0.82 0.001% * 0.1076% (0.25 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 2 24.36 +/- 0.67 0.000% * 0.2271% (0.52 0.02 0.02) = 0.000% HE1 HIS 80 - QG2 THR 2 24.25 +/- 0.98 0.000% * 0.0854% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.02 A, kept. Peak 1322 (8.44, 1.12, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 4.35, residual support = 30.2: HN ASP- 15 - QG2 THR 14 3.88 +/- 0.64 31.181% * 75.1285% (0.86 5.06 19.08) = 59.273% kept HN ALA 13 - QG2 THR 14 3.55 +/- 0.90 68.621% * 23.4559% (0.41 3.33 46.36) = 40.726% kept HN LYS+ 69 - QG2 THR 2 9.59 +/- 1.12 0.165% * 0.2636% (0.76 0.02 0.02) = 0.001% HN GLU- 89 - QG2 THR 14 12.17 +/- 0.93 0.029% * 0.0953% (0.28 0.02 0.02) = 0.000% HN LYS+ 69 - QG2 THR 14 20.04 +/- 1.20 0.001% * 0.2618% (0.76 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 14 19.21 +/- 1.49 0.002% * 0.1286% (0.37 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 2 22.31 +/- 1.42 0.001% * 0.1294% (0.37 0.02 0.02) = 0.000% HN ASP- 15 - QG2 THR 2 26.78 +/- 1.28 0.000% * 0.2992% (0.87 0.02 0.02) = 0.000% HN ALA 13 - QG2 THR 2 25.70 +/- 0.88 0.000% * 0.1418% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QG2 THR 2 30.01 +/- 0.98 0.000% * 0.0959% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1323 (4.65, 2.48, 41.22 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 2.5, residual support = 14.2: O T HA ASP- 15 - QB ASP- 15 2.42 +/- 0.05 99.828% * 93.2501% (0.80 2.50 14.19) = 99.998% kept HA PRO 17 - QB ASP- 15 7.35 +/- 0.29 0.137% * 0.8589% (0.92 0.02 0.02) = 0.001% T HA ARG+ 47 - HB3 ASP- 90 9.83 +/- 1.15 0.029% * 0.6953% (0.75 0.02 0.02) = 0.000% T HA ARG+ 47 - QB ASP- 15 16.59 +/- 0.50 0.001% * 0.8980% (0.96 0.02 0.02) = 0.000% HA LEU 61 - HB3 ASP- 90 16.31 +/- 1.63 0.001% * 0.5769% (0.62 0.02 0.02) = 0.000% HA THR 42 - HB3 ASP- 90 15.66 +/- 2.01 0.002% * 0.1797% (0.19 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ASP- 90 19.27 +/- 0.78 0.000% * 0.5769% (0.62 0.02 0.02) = 0.000% HA THR 42 - QB ASP- 15 17.79 +/- 0.62 0.001% * 0.2320% (0.25 0.02 0.02) = 0.000% HA LEU 61 - QB ASP- 15 21.97 +/- 0.76 0.000% * 0.7451% (0.80 0.02 0.02) = 0.000% HA PRO 17 - HB3 ASP- 90 21.63 +/- 1.04 0.000% * 0.6651% (0.71 0.02 0.02) = 0.000% HA SER 67 - HB3 ASP- 90 25.02 +/- 1.18 0.000% * 0.5769% (0.62 0.02 0.02) = 0.000% HA SER 67 - QB ASP- 15 26.14 +/- 0.46 0.000% * 0.7451% (0.80 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 14.2: O T QB ASP- 15 - HA ASP- 15 2.42 +/- 0.05 99.955% * 97.3304% (0.92 2.50 14.19) = 100.000% kept T HB3 ASP- 90 - HA ARG+ 47 9.83 +/- 1.15 0.029% * 0.2435% (0.29 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ARG+ 47 11.13 +/- 0.39 0.011% * 0.0986% (0.12 0.02 0.02) = 0.000% T QB ASP- 15 - HA ARG+ 47 16.59 +/- 0.50 0.001% * 0.3475% (0.41 0.02 0.02) = 0.000% T HB3 ASP- 90 - HA ASP- 15 19.27 +/- 0.78 0.000% * 0.5450% (0.65 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 15 20.39 +/- 1.31 0.000% * 0.6627% (0.79 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ARG+ 47 14.31 +/- 0.43 0.002% * 0.0789% (0.09 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 21.49 +/- 0.69 0.000% * 0.2961% (0.35 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 23.72 +/- 0.69 0.000% * 0.1766% (0.21 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 25.02 +/- 0.86 0.000% * 0.2206% (0.26 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1325 (7.62, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 5.56, residual support = 52.6: HN PHE 16 - QB ASP- 15 3.38 +/- 0.33 99.546% * 98.5032% (0.92 5.56 52.60) = 99.999% kept HD21 ASN 88 - HB3 ASP- 90 9.42 +/- 1.09 0.358% * 0.2913% (0.76 0.02 1.88) = 0.001% HD21 ASN 88 - QB ASP- 15 11.40 +/- 0.34 0.080% * 0.3762% (0.98 0.02 0.02) = 0.000% HN TYR 77 - QB ASP- 15 19.07 +/- 0.81 0.004% * 0.1578% (0.41 0.02 0.02) = 0.000% HN PHE 16 - HB3 ASP- 90 20.98 +/- 0.93 0.002% * 0.2744% (0.71 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASP- 15 18.73 +/- 1.69 0.005% * 0.0592% (0.15 0.02 0.02) = 0.000% HN ASP- 75 - QB ASP- 15 22.75 +/- 0.89 0.001% * 0.0957% (0.25 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 ASP- 90 23.15 +/- 3.00 0.002% * 0.0459% (0.12 0.02 0.02) = 0.000% HN TYR 77 - HB3 ASP- 90 25.33 +/- 1.81 0.001% * 0.1222% (0.32 0.02 0.02) = 0.000% HN ASP- 75 - HB3 ASP- 90 28.31 +/- 1.86 0.000% * 0.0741% (0.19 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1326 (8.44, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 4.6, residual support = 14.2: O HN ASP- 15 - QB ASP- 15 2.33 +/- 0.07 98.872% * 97.7234% (0.72 4.60 14.19) = 99.999% kept HN GLU- 89 - HB3 ASP- 90 5.24 +/- 0.54 1.029% * 0.0794% (0.14 0.02 15.72) = 0.001% HN ALA 13 - QB ASP- 15 7.47 +/- 0.23 0.094% * 0.3316% (0.56 0.02 0.02) = 0.000% HN ALA 13 - HB3 ASP- 90 14.18 +/- 0.82 0.002% * 0.2567% (0.44 0.02 0.02) = 0.000% HN SER 95 - HB3 ASP- 90 15.37 +/- 0.90 0.001% * 0.2386% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QB ASP- 15 14.67 +/- 0.70 0.002% * 0.1026% (0.17 0.02 0.02) = 0.000% HN ASP- 15 - HB3 ASP- 90 20.30 +/- 0.73 0.000% * 0.3293% (0.56 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASP- 15 25.81 +/- 0.55 0.000% * 0.3552% (0.61 0.02 0.02) = 0.000% HN SER 95 - QB ASP- 15 25.45 +/- 0.78 0.000% * 0.3081% (0.52 0.02 0.02) = 0.000% HN LYS+ 69 - HB3 ASP- 90 26.65 +/- 1.38 0.000% * 0.2751% (0.47 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1327 (7.28, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 4.41, residual support = 52.6: QD PHE 16 - QB ASP- 15 3.83 +/- 0.35 95.740% * 97.1784% (0.89 4.41 52.60) = 99.984% kept QE PHE 91 - HB3 ASP- 90 7.70 +/- 1.21 2.312% * 0.3802% (0.77 0.02 18.66) = 0.009% HE1 HIS 80 - QB ASP- 15 8.86 +/- 1.22 1.537% * 0.3566% (0.72 0.02 0.02) = 0.006% HE1 HIS 80 - HB3 ASP- 90 13.54 +/- 1.31 0.071% * 0.2761% (0.56 0.02 0.02) = 0.000% HN MET 46 - HB3 ASP- 90 11.13 +/- 1.60 0.283% * 0.0666% (0.14 0.02 0.02) = 0.000% QE PHE 91 - QB ASP- 15 16.42 +/- 0.73 0.018% * 0.4910% (1.00 0.02 0.02) = 0.000% HN ASP- 63 - HB3 ASP- 90 16.58 +/- 1.24 0.019% * 0.3597% (0.73 0.02 0.02) = 0.000% QD PHE 16 - HB3 ASP- 90 20.38 +/- 0.98 0.006% * 0.3410% (0.69 0.02 0.02) = 0.000% HN ASP- 63 - QB ASP- 15 23.18 +/- 0.67 0.002% * 0.4645% (0.94 0.02 0.02) = 0.000% HN MET 46 - QB ASP- 15 17.69 +/- 0.49 0.012% * 0.0860% (0.17 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.03 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 148.8: T HD3 PRO 17 - HB2 PHE 16 3.49 +/- 0.19 99.991% * 99.3591% (0.93 6.06 148.85) = 100.000% kept HA LYS+ 32 - HB2 PHE 16 17.04 +/- 0.61 0.008% * 0.1825% (0.52 0.02 0.02) = 0.000% HA ALA 24 - HB2 PHE 16 23.68 +/- 0.45 0.001% * 0.3400% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 27.27 +/- 0.35 0.000% * 0.1183% (0.34 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 148.8: T HD2 PRO 17 - HB2 PHE 16 2.61 +/- 0.25 99.957% * 98.4445% (0.93 6.06 148.85) = 100.000% kept HA VAL 39 - HB2 PHE 16 11.16 +/- 0.87 0.039% * 0.1673% (0.48 0.02 0.02) = 0.000% HB THR 41 - HB2 PHE 16 15.82 +/- 1.04 0.003% * 0.1946% (0.56 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 PHE 16 24.95 +/- 0.50 0.000% * 0.2496% (0.71 0.02 0.02) = 0.000% QB SER 95 - HB2 PHE 16 24.43 +/- 0.69 0.000% * 0.1946% (0.56 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 21.57 +/- 0.89 0.000% * 0.0602% (0.17 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 23.48 +/- 0.47 0.000% * 0.0602% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 27.51 +/- 0.56 0.000% * 0.0857% (0.25 0.02 0.02) = 0.000% QB SER 103 - HB2 PHE 16 35.30 +/- 4.13 0.000% * 0.3083% (0.88 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 52.37 +/-12.93 0.000% * 0.1290% (0.37 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 48.63 +/-10.13 0.000% * 0.1061% (0.30 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 0.02, residual support = 148.8: T HD3 PRO 17 - HB3 PHE 16 4.09 +/- 0.07 99.983% * 31.5823% (0.73 0.02 148.85) = 99.991% kept HA LYS+ 32 - HB3 PHE 16 17.90 +/- 0.69 0.015% * 13.4538% (0.31 0.02 0.02) = 0.006% HA ALA 24 - HB3 PHE 16 25.13 +/- 0.46 0.002% * 34.2127% (0.79 0.02 0.02) = 0.002% HA2 GLY 25 - HB3 PHE 16 28.71 +/- 0.37 0.001% * 20.7511% (0.48 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 8 structures by 0.29 A, eliminated. Peak unassigned. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 6.06, residual support = 148.8: T HD2 PRO 17 - HB3 PHE 16 3.74 +/- 0.10 99.782% * 98.4445% (0.86 6.06 148.85) = 100.000% kept HA VAL 39 - HB3 PHE 16 11.32 +/- 0.99 0.189% * 0.1673% (0.44 0.02 0.02) = 0.000% HB THR 41 - HB3 PHE 16 15.68 +/- 1.15 0.022% * 0.1946% (0.51 0.02 0.02) = 0.000% HA1 GLY 64 - HB3 PHE 16 25.87 +/- 0.56 0.001% * 0.2496% (0.66 0.02 0.02) = 0.000% QB SER 95 - HB3 PHE 16 25.08 +/- 0.63 0.001% * 0.1946% (0.51 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 21.52 +/- 1.02 0.003% * 0.0602% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 24.73 +/- 0.49 0.001% * 0.0602% (0.16 0.02 0.02) = 0.000% QB SER 103 - HB3 PHE 16 35.88 +/- 4.20 0.000% * 0.3083% (0.81 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 28.85 +/- 0.51 0.000% * 0.0857% (0.23 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 52.85 +/-13.20 0.000% * 0.1290% (0.34 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 PHE 16 49.27 +/-10.27 0.000% * 0.1061% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.02 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 8.24, residual support = 148.8: O T HD3 PRO 17 - HA PHE 16 1.97 +/- 0.12 100.000% * 99.4771% (0.64 8.24 148.85) = 100.000% kept HA LYS+ 32 - HA PHE 16 17.18 +/- 0.46 0.000% * 0.1028% (0.27 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 23.90 +/- 0.64 0.000% * 0.2615% (0.69 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 27.76 +/- 0.50 0.000% * 0.1586% (0.42 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 8.24, residual support = 148.8: O T HD2 PRO 17 - HA PHE 16 2.53 +/- 0.14 99.985% * 98.8525% (0.75 8.24 148.85) = 100.000% kept HA VAL 39 - HA PHE 16 11.49 +/- 0.59 0.012% * 0.1234% (0.39 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 15.87 +/- 0.88 0.002% * 0.1435% (0.45 0.02 0.02) = 0.000% HA1 GLY 64 - HA PHE 16 24.81 +/- 0.58 0.000% * 0.1841% (0.58 0.02 0.02) = 0.000% QB SER 95 - HA PHE 16 24.15 +/- 0.95 0.000% * 0.1435% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 21.16 +/- 0.69 0.000% * 0.0444% (0.14 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 23.34 +/- 0.65 0.000% * 0.0444% (0.14 0.02 0.02) = 0.000% QB SER 103 - HA PHE 16 35.93 +/- 4.16 0.000% * 0.2274% (0.71 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 27.63 +/- 0.82 0.000% * 0.0632% (0.20 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 53.46 +/-12.84 0.000% * 0.0952% (0.30 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 49.71 +/-10.11 0.000% * 0.0783% (0.25 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.48, residual support = 130.8: O HN PHE 16 - HB2 PHE 16 3.62 +/- 0.06 99.974% * 99.3530% (0.88 6.48 130.77) = 100.000% kept HD21 ASN 88 - HB2 PHE 16 15.86 +/- 0.33 0.014% * 0.3388% (0.97 0.02 0.02) = 0.000% HN TYR 77 - HB2 PHE 16 18.03 +/- 0.72 0.007% * 0.1533% (0.44 0.02 0.02) = 0.000% HN ASP- 75 - HB2 PHE 16 21.86 +/- 0.77 0.002% * 0.0950% (0.27 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 21.15 +/- 1.69 0.003% * 0.0599% (0.17 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.56, residual support = 130.8: O QD PHE 16 - HB2 PHE 16 2.55 +/- 0.07 99.982% * 99.2067% (0.88 6.56 130.77) = 100.000% kept HE1 HIS 80 - HB2 PHE 16 11.59 +/- 1.23 0.017% * 0.0751% (0.22 0.02 0.02) = 0.000% QE PHE 91 - HB2 PHE 16 19.40 +/- 0.50 0.001% * 0.2182% (0.64 0.02 0.02) = 0.000% HN MET 46 - HB2 PHE 16 20.22 +/- 0.57 0.000% * 0.2182% (0.64 0.02 0.02) = 0.000% HN ASP- 63 - HB2 PHE 16 25.16 +/- 0.56 0.000% * 0.2818% (0.82 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 6.48, residual support = 130.8: O HN PHE 16 - HB3 PHE 16 3.00 +/- 0.16 99.991% * 99.3530% (0.81 6.48 130.77) = 100.000% kept HD21 ASN 88 - HB3 PHE 16 15.38 +/- 0.45 0.006% * 0.3388% (0.90 0.02 0.02) = 0.000% HN TYR 77 - HB3 PHE 16 19.40 +/- 0.75 0.002% * 0.1533% (0.41 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 21.60 +/- 1.80 0.001% * 0.0599% (0.16 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 23.32 +/- 0.81 0.001% * 0.0950% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 0.02, residual support = 130.5: QE PHE 16 - HB3 PHE 16 4.44 +/- 0.03 99.733% * 36.3715% (0.79 0.02 130.77) = 99.810% kept HD22 ASN 12 - HB3 PHE 16 13.23 +/- 0.57 0.150% * 35.0231% (0.76 0.02 0.02) = 0.144% HN VAL 38 - HB3 PHE 16 13.99 +/- 0.89 0.116% * 14.3027% (0.31 0.02 0.02) = 0.046% HN LYS+ 66 - HB3 PHE 16 28.76 +/- 0.51 0.001% * 14.3027% (0.31 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 20 structures by 0.38 A, eliminated. Peak unassigned. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 6.56, residual support = 130.8: O QD PHE 16 - HB3 PHE 16 2.33 +/- 0.11 99.989% * 99.1669% (0.91 6.56 130.77) = 100.000% kept HE1 HIS 80 - HB3 PHE 16 11.55 +/- 1.31 0.010% * 0.1475% (0.44 0.02 0.02) = 0.000% QE PHE 91 - HB3 PHE 16 19.61 +/- 0.54 0.000% * 0.2798% (0.84 0.02 0.02) = 0.000% HN MET 46 - HB3 PHE 16 20.51 +/- 0.70 0.000% * 0.1034% (0.31 0.02 0.02) = 0.000% HN ASP- 63 - HB3 PHE 16 25.95 +/- 0.63 0.000% * 0.3024% (0.91 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HN LEU 7 - HB3 PHE 16 16.53 +/- 0.42 93.225% * 48.0565% (0.44 0.02 0.02) = 92.717% kept HN SER 27 - HB3 PHE 16 25.68 +/- 0.79 6.775% * 51.9435% (0.48 0.02 0.02) = 7.283% kept Distance limit 4.15 A violated in 20 structures by 12.19 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.71, residual support = 130.8: O HN PHE 16 - HA PHE 16 2.93 +/- 0.02 99.990% * 99.4555% (0.71 7.71 130.77) = 100.000% kept HD21 ASN 88 - HA PHE 16 14.86 +/- 0.28 0.006% * 0.2852% (0.79 0.02 0.02) = 0.000% HN TYR 77 - HA PHE 16 17.63 +/- 0.86 0.002% * 0.1290% (0.36 0.02 0.02) = 0.000% HE21 GLN 56 - HA PHE 16 19.25 +/- 1.82 0.002% * 0.0504% (0.14 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 21.66 +/- 0.92 0.001% * 0.0800% (0.22 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.94, residual support = 82.8: O T HD3 PRO 17 - HG2 PRO 17 2.88 +/- 0.13 99.997% * 99.2754% (0.80 5.94 82.85) = 100.000% kept HA LYS+ 32 - HG2 PRO 17 17.08 +/- 0.67 0.002% * 0.1425% (0.34 0.02 0.02) = 0.000% HA ALA 24 - HG2 PRO 17 21.30 +/- 1.04 0.001% * 0.3623% (0.87 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 25.40 +/- 0.88 0.000% * 0.2198% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.26, residual support = 82.8: O T HA PRO 17 - HG2 PRO 17 3.97 +/- 0.00 99.058% * 97.7066% (0.38 5.26 82.85) = 99.995% kept HA ASP- 15 - HG2 PRO 17 8.64 +/- 0.08 0.938% * 0.5205% (0.53 0.02 0.02) = 0.005% HA THR 42 - HG2 PRO 17 21.74 +/- 0.48 0.004% * 0.9806% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG2 PRO 17 70.36 +/-15.54 0.000% * 0.7922% (0.80 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.41, residual support = 148.8: HA PHE 16 - HG2 PRO 17 4.53 +/- 0.02 100.000% *100.0000% (0.99 6.41 148.85) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.03 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.71, residual support = 82.8: O HA PRO 17 - HG3 PRO 17 3.88 +/- 0.00 98.469% * 97.4438% (0.38 4.71 82.85) = 99.991% kept HA ASP- 15 - HG3 PRO 17 7.77 +/- 0.08 1.528% * 0.5802% (0.53 0.02 0.02) = 0.009% HA THR 42 - HG3 PRO 17 21.86 +/- 0.55 0.003% * 1.0930% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG3 PRO 17 71.10 +/-15.52 0.000% * 0.8830% (0.80 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.89, residual support = 148.8: HA PHE 16 - HG3 PRO 17 4.21 +/- 0.01 100.000% *100.0000% (0.99 5.89 148.85) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 0.0198, residual support = 0.0198: QG2 THR 10 - HG2 PRO 17 7.08 +/- 0.82 87.681% * 19.9786% (1.00 0.02 0.02) = 88.275% kept QG1 VAL 38 - HG2 PRO 17 10.31 +/- 0.24 10.643% * 19.9570% (1.00 0.02 0.02) = 10.704% kept QG1 VAL 43 - HG2 PRO 17 17.21 +/- 1.61 0.596% * 19.3027% (0.96 0.02 0.02) = 0.580% QG2 THR 41 - HG2 PRO 17 15.64 +/- 0.41 0.856% * 6.1734% (0.31 0.02 0.02) = 0.266% QG2 THR 62 - HG2 PRO 17 19.42 +/- 0.84 0.213% * 15.2856% (0.76 0.02 0.02) = 0.164% QG2 THR 106 - HG2 PRO 17 39.14 +/- 7.44 0.012% * 19.3027% (0.96 0.02 0.02) = 0.011% Distance limit 3.99 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.743, support = 0.0192, residual support = 0.0192: QD LYS+ 58 - HG2 PRO 17 17.33 +/- 1.47 14.378% * 14.0669% (0.98 0.02 0.02) = 22.608% kept HB3 GLN 49 - HG2 PRO 17 15.64 +/- 1.17 25.786% * 6.4341% (0.45 0.02 0.02) = 18.546% kept T HG3 LYS+ 34 - HG2 PRO 17 18.09 +/- 0.91 11.263% * 14.2241% (0.99 0.02 0.02) = 17.908% kept HB2 LEU 57 - HG2 PRO 17 18.23 +/- 1.37 10.299% * 12.4486% (0.87 0.02 0.02) = 14.331% kept HB3 LYS+ 58 - HG2 PRO 17 17.43 +/- 1.39 13.549% * 6.6496% (0.46 0.02 0.02) = 10.071% kept HG2 ARG+ 47 - HG2 PRO 17 20.22 +/- 1.11 5.497% * 13.8498% (0.96 0.02 0.02) = 8.510% kept HB3 LEU 37 - HG2 PRO 17 17.71 +/- 0.71 13.101% * 2.8401% (0.20 0.02 0.02) = 4.159% kept QD LYS+ 69 - HG2 PRO 17 23.81 +/- 1.04 2.059% * 8.1249% (0.57 0.02 0.02) = 1.870% QD LYS+ 66 - HG2 PRO 17 23.47 +/- 1.04 2.229% * 5.8999% (0.41 0.02 0.02) = 1.470% HB3 LYS+ 69 - HG2 PRO 17 24.36 +/- 1.12 1.782% * 2.2143% (0.15 0.02 0.02) = 0.441% QB ARG+ 115 - HG2 PRO 17 58.12 +/-13.27 0.058% * 13.2477% (0.92 0.02 0.02) = 0.086% Distance limit 3.64 A violated in 20 structures by 8.92 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 0.0199, residual support = 0.0199: T QG2 THR 10 - HG3 PRO 17 6.22 +/- 0.95 95.310% * 22.5999% (1.00 0.02 0.02) = 96.220% kept QG1 VAL 38 - HG3 PRO 17 10.94 +/- 0.28 4.214% * 18.0968% (0.80 0.02 0.02) = 3.406% kept QG1 VAL 43 - HG3 PRO 17 17.35 +/- 1.70 0.333% * 15.5242% (0.69 0.02 0.02) = 0.231% QG2 THR 62 - HG3 PRO 17 18.85 +/- 0.99 0.139% * 22.4002% (0.99 0.02 0.02) = 0.139% QG2 THR 106 - HG3 PRO 17 39.64 +/- 7.41 0.004% * 21.3789% (0.95 0.02 0.02) = 0.004% Distance limit 3.69 A violated in 20 structures by 2.47 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 0.0191, residual support = 0.0191: HG LEU 35 - HA PRO 17 10.76 +/- 0.97 46.105% * 23.4559% (0.85 0.02 0.02) = 48.219% kept HB2 LEU 35 - HA PRO 17 11.13 +/- 1.10 39.188% * 23.4559% (0.85 0.02 0.02) = 40.985% kept HB3 MET 46 - HA PRO 17 15.18 +/- 0.76 5.665% * 25.3531% (0.92 0.02 0.02) = 6.403% kept HB2 LEU 50 - HA PRO 17 15.42 +/- 0.71 5.285% * 10.4461% (0.38 0.02 0.02) = 2.462% HG2 LYS+ 32 - HA PRO 17 16.91 +/- 0.77 3.026% * 13.3685% (0.48 0.02 0.02) = 1.804% QB GLU- 3 - HA PRO 17 21.42 +/- 0.50 0.732% * 3.9206% (0.14 0.02 0.02) = 0.128% Distance limit 3.24 A violated in 20 structures by 6.27 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.77, support = 0.0198, residual support = 73.4: O T HG2 PRO 17 - HA PRO 17 3.97 +/- 0.00 85.448% * 14.1182% (0.80 0.02 82.85) = 88.557% kept HB ILE 9 - HA PRO 17 5.57 +/- 0.58 13.621% * 10.5290% (0.60 0.02 0.02) = 10.528% kept HB2 GLU- 19 - HA PRO 17 8.72 +/- 0.25 0.786% * 14.5967% (0.83 0.02 0.02) = 0.843% HB3 LYS+ 34 - HA PRO 17 14.10 +/- 0.64 0.044% * 7.9223% (0.45 0.02 0.02) = 0.026% HG3 MET 46 - HA PRO 17 14.06 +/- 0.85 0.046% * 6.6912% (0.38 0.02 0.02) = 0.023% HB3 MET 26 - HA PRO 17 18.70 +/- 0.67 0.008% * 15.7074% (0.89 0.02 0.02) = 0.009% HB3 GLU- 36 - HA PRO 17 15.96 +/- 0.43 0.020% * 3.6236% (0.20 0.02 0.02) = 0.005% HB2 LYS+ 33 - HA PRO 17 18.12 +/- 0.57 0.010% * 6.6912% (0.38 0.02 0.02) = 0.005% HG3 GLU- 60 - HA PRO 17 17.61 +/- 0.77 0.012% * 4.0584% (0.23 0.02 0.02) = 0.003% HG3 PRO 23 - HA PRO 17 20.19 +/- 0.54 0.005% * 3.6236% (0.20 0.02 0.02) = 0.001% QG MET 102 - HA PRO 17 32.42 +/- 3.65 0.000% * 12.4385% (0.70 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 6.06, residual support = 148.8: T HB3 PHE 16 - HD2 PRO 17 3.74 +/- 0.10 99.986% * 96.3025% (0.40 6.06 148.85) = 100.000% kept HB2 ASP- 54 - HD2 PRO 17 18.84 +/- 1.40 0.007% * 0.7668% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 PRO 17 22.65 +/- 1.54 0.002% * 0.6195% (0.79 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 PRO 17 23.33 +/- 0.58 0.002% * 0.7720% (0.98 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 PRO 17 23.13 +/- 0.63 0.002% * 0.4070% (0.52 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 PRO 17 26.32 +/- 0.80 0.001% * 0.4070% (0.52 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 PRO 17 28.23 +/- 0.83 0.001% * 0.4070% (0.52 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 PRO 17 36.09 +/- 3.46 0.000% * 0.3181% (0.40 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 148.8: T HB2 PHE 16 - HD2 PRO 17 2.61 +/- 0.25 99.999% * 99.7607% (0.82 6.06 148.85) = 100.000% kept HA VAL 73 - HD2 PRO 17 19.45 +/- 0.88 0.001% * 0.2393% (0.60 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.06, residual support = 148.8: T HB3 PHE 16 - HD3 PRO 17 4.09 +/- 0.07 99.970% * 97.6706% (0.63 6.06 148.85) = 100.000% kept HB2 ASP- 54 - HD3 PRO 17 17.88 +/- 1.63 0.017% * 0.3786% (0.74 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD3 PRO 17 22.60 +/- 1.54 0.004% * 0.4212% (0.82 0.02 0.02) = 0.000% HB2 ASP- 30 - HD3 PRO 17 23.32 +/- 0.72 0.003% * 0.3661% (0.71 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD3 PRO 17 23.37 +/- 0.69 0.003% * 0.3661% (0.71 0.02 0.02) = 0.000% HB2 ASP- 63 - HD3 PRO 17 25.95 +/- 0.95 0.002% * 0.3661% (0.71 0.02 0.02) = 0.000% HB2 ASP- 70 - HD3 PRO 17 28.10 +/- 0.94 0.001% * 0.3661% (0.71 0.02 0.02) = 0.000% HB3 TYR 100 - HD3 PRO 17 36.13 +/- 3.40 0.000% * 0.0651% (0.13 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 5 structures by 0.26 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 148.8: T HB2 PHE 16 - HD3 PRO 17 3.49 +/- 0.19 99.996% * 99.9175% (0.82 6.06 148.85) = 100.000% kept HA VAL 73 - HD3 PRO 17 19.16 +/- 0.99 0.004% * 0.0825% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 8.24, residual support = 148.8: O T HA PHE 16 - HD3 PRO 17 1.97 +/- 0.12 100.000% *100.0000% (0.82 8.24 148.85) = 100.000% kept Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 8.24, residual support = 148.8: O T HA PHE 16 - HD2 PRO 17 2.53 +/- 0.14 100.000% *100.0000% (0.98 8.24 148.85) = 100.000% kept Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.752, support = 6.71, residual support = 82.8: O HA PRO 17 - HD2 PRO 17 3.97 +/- 0.04 96.661% * 98.8638% (0.75 6.71 82.85) = 99.988% kept HA ASP- 15 - HD2 PRO 17 6.98 +/- 0.24 3.323% * 0.3458% (0.88 0.02 0.02) = 0.012% HA THR 42 - HD2 PRO 17 21.05 +/- 0.56 0.004% * 0.3345% (0.85 0.02 0.02) = 0.000% HA ARG+ 47 - HD2 PRO 17 19.36 +/- 0.53 0.007% * 0.1447% (0.37 0.02 0.02) = 0.000% HA LEU 61 - HD2 PRO 17 23.24 +/- 0.78 0.002% * 0.0763% (0.19 0.02 0.02) = 0.000% T HA SER 67 - HD2 PRO 17 25.91 +/- 0.73 0.001% * 0.0763% (0.19 0.02 0.02) = 0.000% HA TRP 117 - HD2 PRO 17 70.09 +/-15.92 0.000% * 0.1585% (0.40 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.632, support = 6.46, residual support = 80.2: O HA PRO 17 - HD3 PRO 17 3.80 +/- 0.04 93.528% * 67.1785% (0.63 6.59 82.85) = 96.789% kept HA ASP- 15 - HD3 PRO 17 5.95 +/- 0.26 6.459% * 32.2744% (0.74 2.70 0.02) = 3.211% kept HA THR 42 - HD3 PRO 17 21.02 +/- 0.57 0.003% * 0.2315% (0.71 0.02 0.02) = 0.000% HA ARG+ 47 - HD3 PRO 17 18.70 +/- 0.75 0.007% * 0.1002% (0.31 0.02 0.02) = 0.000% HA LEU 61 - HD3 PRO 17 22.61 +/- 0.98 0.002% * 0.0528% (0.16 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 25.94 +/- 0.81 0.001% * 0.0528% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 70.67 +/-15.79 0.000% * 0.1097% (0.34 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 3.91, residual support = 11.9: O HN MET 18 - HA PRO 17 2.26 +/- 0.04 99.999% * 99.4284% (0.90 3.91 11.88) = 100.000% kept HN TYR 5 - HA PRO 17 17.00 +/- 0.56 0.001% * 0.5013% (0.89 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 18.78 +/- 0.69 0.000% * 0.0703% (0.12 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.34, residual support = 11.9: HN MET 18 - HG2 PRO 17 5.11 +/- 0.13 99.948% * 99.6361% (0.96 4.34 11.88) = 100.000% kept HN TYR 5 - HG2 PRO 17 18.14 +/- 0.91 0.052% * 0.3639% (0.76 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.01 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.71, residual support = 148.8: QD PHE 16 - HD3 PRO 17 4.71 +/- 0.09 98.684% * 99.3267% (0.79 7.71 148.85) = 99.999% kept HE1 HIS 80 - HD3 PRO 17 10.41 +/- 1.33 1.270% * 0.0824% (0.25 0.02 0.02) = 0.001% QE PHE 91 - HD3 PRO 17 18.77 +/- 0.72 0.025% * 0.2040% (0.63 0.02 0.02) = 0.000% HN MET 46 - HD3 PRO 17 20.45 +/- 0.52 0.015% * 0.1404% (0.43 0.02 0.02) = 0.000% HN ASP- 63 - HD3 PRO 17 24.22 +/- 0.88 0.005% * 0.2464% (0.76 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.01 A, kept. Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 6.38, residual support = 148.8: HN PHE 16 - HD3 PRO 17 4.67 +/- 0.10 99.820% * 98.7691% (0.53 6.38 148.85) = 99.999% kept HD21 ASN 88 - HD3 PRO 17 15.94 +/- 0.56 0.065% * 0.4524% (0.78 0.02 0.02) = 0.000% HN TYR 77 - HD3 PRO 17 16.26 +/- 1.05 0.060% * 0.3473% (0.60 0.02 0.02) = 0.000% HE21 GLN 56 - HD3 PRO 17 18.07 +/- 2.10 0.038% * 0.1795% (0.31 0.02 0.02) = 0.000% HN ASP- 75 - HD3 PRO 17 20.27 +/- 1.08 0.016% * 0.2516% (0.43 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 7.71, residual support = 148.8: QD PHE 16 - HD2 PRO 17 4.08 +/- 0.20 99.707% * 98.8845% (0.56 7.71 148.85) = 99.999% kept HE1 HIS 80 - HD2 PRO 17 11.47 +/- 1.12 0.282% * 0.4440% (0.96 0.02 0.02) = 0.001% QE PHE 91 - HD2 PRO 17 19.47 +/- 0.55 0.009% * 0.3784% (0.82 0.02 0.02) = 0.000% HN ASP- 63 - HD2 PRO 17 24.71 +/- 0.71 0.002% * 0.2930% (0.64 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 6.38, residual support = 148.8: HN PHE 16 - HD2 PRO 17 5.00 +/- 0.08 99.832% * 99.6217% (0.98 6.38 148.85) = 100.000% kept HD21 ASN 88 - HD2 PRO 17 16.74 +/- 0.37 0.072% * 0.2607% (0.82 0.02 0.02) = 0.000% HN TYR 77 - HD2 PRO 17 16.37 +/- 0.99 0.089% * 0.0695% (0.22 0.02 0.02) = 0.000% HN GLY 72 - HD2 PRO 17 24.34 +/- 0.84 0.008% * 0.0482% (0.15 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) kept Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 2.98, residual support = 46.2: HG2 GLU- 19 - HA MET 18 3.68 +/- 0.12 85.164% * 97.5560% (0.71 2.98 46.23) = 99.977% kept HB VAL 84 - HA ARG+ 47 5.30 +/- 0.71 12.957% * 0.1295% (0.14 0.02 47.39) = 0.020% HB2 GLN 49 - HA ARG+ 47 7.05 +/- 0.42 1.790% * 0.1187% (0.13 0.02 0.02) = 0.003% HB3 TYR 22 - HA MET 18 13.19 +/- 0.16 0.040% * 0.6779% (0.73 0.02 0.02) = 0.000% HB2 GLN 49 - HA MET 18 14.39 +/- 0.32 0.024% * 0.5999% (0.65 0.02 0.02) = 0.000% HB3 TYR 22 - HA ARG+ 47 15.20 +/- 0.27 0.017% * 0.1342% (0.14 0.02 0.02) = 0.000% HB VAL 84 - HA MET 18 20.16 +/- 0.52 0.003% * 0.6543% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HA ARG+ 47 19.26 +/- 0.43 0.004% * 0.1295% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.09 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.706, support = 3.31, residual support = 34.7: O T QB MET 18 - HA MET 18 2.55 +/- 0.03 91.305% * 93.8133% (0.71 3.31 34.67) = 99.979% kept HB ILE 9 - HA MET 18 4.17 +/- 0.31 5.238% * 0.2685% (0.33 0.02 34.16) = 0.016% HG3 GLU- 60 - HA ARG+ 47 5.00 +/- 0.42 1.800% * 0.1028% (0.13 0.02 0.25) = 0.002% HB2 GLU- 19 - HA MET 18 5.69 +/- 0.02 0.738% * 0.1333% (0.17 0.02 46.23) = 0.001% HG3 MET 46 - HA ARG+ 47 6.22 +/- 0.49 0.569% * 0.0814% (0.10 0.02 72.95) = 0.001% HG3 GLN 49 - HA ARG+ 47 6.92 +/- 0.59 0.259% * 0.0671% (0.08 0.02 0.02) = 0.000% HB ILE 79 - HA MET 18 9.97 +/- 0.33 0.026% * 0.5975% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA MET 18 11.82 +/- 0.51 0.010% * 0.3632% (0.45 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 10.90 +/- 0.13 0.015% * 0.1182% (0.15 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 12.45 +/- 2.23 0.016% * 0.0906% (0.11 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 18 14.75 +/- 0.49 0.002% * 0.4113% (0.51 0.02 0.02) = 0.000% T QB MET 18 - HA ARG+ 47 13.17 +/- 0.27 0.005% * 0.1121% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 15.49 +/- 2.30 0.004% * 0.0990% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - HA MET 18 17.20 +/- 0.35 0.001% * 0.3390% (0.42 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 18 19.42 +/- 0.50 0.000% * 0.5194% (0.65 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 17.27 +/- 2.77 0.002% * 0.1182% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 14.00 +/- 0.42 0.003% * 0.0719% (0.09 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 13.73 +/- 0.41 0.004% * 0.0531% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 17.18 +/- 0.28 0.001% * 0.0924% (0.12 0.02 0.02) = 0.000% QG MET 96 - HA MET 18 24.20 +/- 2.54 0.000% * 0.4576% (0.57 0.02 0.02) = 0.000% QB LYS+ 99 - HA MET 18 27.05 +/- 2.96 0.000% * 0.5975% (0.74 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 15.69 +/- 0.60 0.002% * 0.0183% (0.02 0.02 0.02) = 0.000% HB VAL 97 - HA MET 18 28.43 +/- 2.16 0.000% * 0.5002% (0.62 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 19.47 +/- 0.53 0.000% * 0.0264% (0.03 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 23.64 +/- 3.07 0.000% * 0.0404% (0.05 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 31.27 +/- 3.69 0.000% * 0.2043% (0.25 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 58.29 +/-12.79 0.000% * 0.5869% (0.73 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 56.40 +/- 9.25 0.000% * 0.1162% (0.14 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.171, support = 3.0, residual support = 34.7: O T QB MET 18 - QG MET 18 2.09 +/- 0.03 96.411% * 94.3678% (0.17 3.00 34.67) = 99.988% kept T HB ILE 9 - QG MET 18 3.69 +/- 0.18 3.401% * 0.2982% (0.08 0.02 34.16) = 0.011% HB2 GLU- 19 - QG MET 18 6.39 +/- 0.71 0.157% * 0.1481% (0.04 0.02 46.23) = 0.000% T HB ILE 79 - QG MET 18 9.33 +/- 0.43 0.013% * 0.6636% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG MET 18 9.49 +/- 0.84 0.013% * 0.4034% (0.11 0.02 0.02) = 0.000% HG3 MET 46 - QG MET 18 11.84 +/- 0.69 0.003% * 0.4568% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - QG MET 18 15.50 +/- 0.57 0.001% * 0.3765% (0.10 0.02 0.02) = 0.000% HG3 GLU- 60 - QG MET 18 17.11 +/- 0.60 0.000% * 0.5769% (0.16 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 15.21 +/- 0.68 0.001% * 0.1026% (0.03 0.02 0.02) = 0.000% QG MET 96 - QG MET 18 20.76 +/- 2.36 0.000% * 0.5083% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - QG MET 18 23.15 +/- 2.60 0.000% * 0.6636% (0.18 0.02 0.02) = 0.000% HB VAL 97 - QG MET 18 24.42 +/- 2.02 0.000% * 0.5555% (0.15 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 26.79 +/- 3.43 0.000% * 0.2269% (0.06 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 50.94 +/-11.31 0.000% * 0.6519% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.172, support = 2.71, residual support = 7.79: HG3 LYS+ 20 - QG MET 18 4.80 +/- 1.01 41.787% * 45.3566% (0.17 3.00 7.70) = 81.884% kept QG2 THR 11 - QG MET 18 4.82 +/- 0.76 22.274% * 14.1541% (0.16 1.01 8.63) = 13.620% kept QG2 THR 10 - QG MET 18 6.89 +/- 0.84 2.494% * 39.4467% (0.16 2.78 7.47) = 4.251% kept QG2 THR 14 - QG MET 18 4.71 +/- 0.96 30.415% * 0.1648% (0.10 0.02 0.02) = 0.217% HB3 LYS+ 20 - QG MET 18 7.05 +/- 0.83 2.703% * 0.2275% (0.13 0.02 7.70) = 0.027% HG3 ARG+ 78 - QG MET 18 9.75 +/- 0.63 0.277% * 0.1288% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 32 - QG MET 18 14.24 +/- 0.52 0.028% * 0.2152% (0.12 0.02 0.02) = 0.000% HB3 LEU 68 - QG MET 18 16.17 +/- 0.61 0.013% * 0.1288% (0.07 0.02 0.02) = 0.000% QG2 THR 2 - QG MET 18 17.98 +/- 1.40 0.008% * 0.1774% (0.10 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.84, 2.58, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.178, support = 3.47, residual support = 33.9: QG2 ILE 9 - QG MET 18 3.39 +/- 0.54 87.994% * 51.5733% (0.18 3.57 34.16) = 96.224% kept QD1 ILE 9 - QG MET 18 5.42 +/- 0.21 7.682% * 17.7201% (0.17 1.27 34.16) = 2.887% kept QG2 THR 10 - QG MET 18 6.89 +/- 0.84 1.434% * 28.7947% (0.13 2.78 7.47) = 0.876% QD2 LEU 37 - QG MET 18 7.66 +/- 0.76 1.215% * 0.1990% (0.12 0.02 0.02) = 0.005% QG2 ILE 79 - QG MET 18 7.92 +/- 0.36 0.681% * 0.2598% (0.16 0.02 0.02) = 0.004% QG2 VAL 39 - QG MET 18 8.04 +/- 0.68 0.590% * 0.2897% (0.18 0.02 0.02) = 0.004% T QD1 LEU 68 - QG MET 18 11.73 +/- 0.44 0.071% * 0.2214% (0.14 0.02 0.02) = 0.000% T QD1 LEU 7 - QG MET 18 9.54 +/- 0.35 0.249% * 0.0573% (0.04 0.02 0.02) = 0.000% QG2 VAL 84 - QG MET 18 12.71 +/- 0.54 0.038% * 0.2674% (0.17 0.02 0.02) = 0.000% QG1 VAL 84 - QG MET 18 14.56 +/- 0.55 0.017% * 0.2871% (0.18 0.02 0.02) = 0.000% QD1 LEU 50 - QG MET 18 13.71 +/- 0.36 0.025% * 0.1087% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QG MET 18 19.37 +/- 0.36 0.003% * 0.2214% (0.14 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 3.53, residual support = 7.29: T QG2 THR 10 - QB MET 18 5.66 +/- 0.69 11.460% * 98.5044% (0.96 3.62 7.47) = 97.638% kept T QG1 VAL 38 - QB MET 18 3.73 +/- 0.19 88.224% * 0.3086% (0.54 0.02 0.02) = 2.355% QG1 VAL 43 - QB MET 18 10.27 +/- 1.29 0.284% * 0.2444% (0.43 0.02 0.02) = 0.006% T QG2 THR 62 - QB MET 18 14.32 +/- 0.51 0.029% * 0.5261% (0.92 0.02 0.02) = 0.001% T QG2 THR 106 - QB MET 18 30.09 +/- 6.41 0.003% * 0.4166% (0.73 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 2.22, residual support = 8.06: T QG2 THR 11 - QB MET 18 3.99 +/- 0.17 41.344% * 25.4301% (0.83 1.92 8.63) = 43.373% kept T HG3 LYS+ 20 - QB MET 18 4.02 +/- 0.39 42.103% * 22.6026% (0.73 1.93 7.70) = 39.259% kept T QG2 THR 10 - QB MET 18 5.66 +/- 0.69 8.160% * 51.5183% (0.89 3.62 7.47) = 17.343% kept QB ALA 81 - QB MET 18 6.03 +/- 0.21 3.521% * 0.0851% (0.27 0.02 0.02) = 0.012% HB3 LYS+ 20 - QB MET 18 5.74 +/- 0.29 4.832% * 0.0606% (0.19 0.02 7.70) = 0.012% HG3 LYS+ 32 - QB MET 18 12.68 +/- 0.43 0.041% * 0.3033% (0.95 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.812, support = 3.43, residual support = 33.5: T QG2 ILE 9 - QB MET 18 2.11 +/- 0.36 95.222% * 43.8602% (0.83 3.50 34.16) = 97.959% kept T QD1 ILE 9 - QB MET 18 3.87 +/- 0.20 3.955% * 18.1364% (0.73 1.64 34.16) = 1.682% T QG2 THR 10 - QB MET 18 5.66 +/- 0.69 0.419% * 36.2481% (0.66 3.62 7.47) = 0.356% T QG2 ILE 79 - QB MET 18 6.28 +/- 0.33 0.205% * 0.2889% (0.96 0.02 0.02) = 0.001% QG2 VAL 39 - QB MET 18 7.49 +/- 0.31 0.070% * 0.2591% (0.86 0.02 0.02) = 0.000% QD2 LEU 37 - QB MET 18 7.37 +/- 0.60 0.101% * 0.1188% (0.39 0.02 0.02) = 0.000% QG2 VAL 84 - QB MET 18 11.62 +/- 0.29 0.005% * 0.2882% (0.95 0.02 0.02) = 0.000% QD1 LEU 68 - QB MET 18 10.38 +/- 0.21 0.011% * 0.1406% (0.47 0.02 0.02) = 0.000% QG1 VAL 84 - QB MET 18 13.56 +/- 0.27 0.002% * 0.2413% (0.80 0.02 0.02) = 0.000% QD2 LEU 61 - QB MET 18 11.85 +/- 0.77 0.004% * 0.0892% (0.30 0.02 0.02) = 0.000% QD1 LEU 50 - QB MET 18 12.10 +/- 0.36 0.004% * 0.0506% (0.17 0.02 0.02) = 0.000% HG LEU 71 - QB MET 18 17.56 +/- 0.29 0.000% * 0.2788% (0.92 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.29, support = 0.0185, residual support = 15.5: QD2 LEU 35 - HA MET 18 6.90 +/- 0.31 13.169% * 15.2475% (0.51 0.02 0.02) = 41.121% kept QG2 ILE 48 - HA ARG+ 47 5.45 +/- 0.02 52.887% * 2.6644% (0.09 0.02 49.10) = 28.857% kept QG2 THR 10 - HA MET 18 7.42 +/- 0.66 9.789% * 8.5156% (0.29 0.02 7.47) = 17.072% kept QD1 ILE 79 - HA ARG+ 47 7.74 +/- 0.46 6.715% * 2.1382% (0.07 0.02 0.02) = 2.940% kept QD2 LEU 35 - HA ARG+ 47 8.35 +/- 0.44 4.333% * 3.0175% (0.10 0.02 0.02) = 2.677% kept QD1 ILE 79 - HA MET 18 11.20 +/- 0.29 0.708% * 10.8046% (0.36 0.02 0.02) = 1.566% QD1 LEU 57 - HA ARG+ 47 8.87 +/- 0.66 3.068% * 2.1382% (0.07 0.02 0.02) = 1.343% QG2 ILE 48 - HA MET 18 12.01 +/- 0.25 0.461% * 13.4634% (0.45 0.02 0.02) = 1.272% T QD1 LEU 61 - HA ARG+ 47 8.41 +/- 0.98 5.707% * 0.7693% (0.03 0.02 0.02) = 0.899% QG2 VAL 73 - HA MET 18 12.25 +/- 0.19 0.410% * 9.9518% (0.33 0.02 0.02) = 0.835% QG2 THR 10 - HA ARG+ 47 9.65 +/- 0.38 1.784% * 1.6852% (0.06 0.02 0.02) = 0.616% QG2 VAL 4 - HA MET 18 14.83 +/- 0.21 0.130% * 10.8046% (0.36 0.02 0.02) = 0.288% QG2 VAL 73 - HA ARG+ 47 11.40 +/- 0.30 0.637% * 1.9694% (0.07 0.02 0.02) = 0.257% QD1 LEU 57 - HA MET 18 16.30 +/- 0.51 0.075% * 10.8046% (0.36 0.02 0.02) = 0.165% QD1 LEU 61 - HA MET 18 15.74 +/- 1.14 0.100% * 3.8874% (0.13 0.02 0.02) = 0.079% QG2 VAL 4 - HA ARG+ 47 19.28 +/- 0.28 0.027% * 2.1382% (0.07 0.02 0.02) = 0.012% Distance limit 3.85 A violated in 20 structures by 1.16 A, eliminated. Peak unassigned. Peak 1375 (0.88, 4.68, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.573, support = 0.0192, residual support = 1.1: QG2 VAL 38 - HA MET 18 5.38 +/- 0.47 75.214% * 14.9476% (0.60 0.02 0.02) = 81.303% kept QG2 THR 10 - HA MET 18 7.42 +/- 0.66 13.172% * 15.1675% (0.61 0.02 7.47) = 14.448% kept QD1 LEU 7 - HA MET 18 10.10 +/- 0.25 1.785% * 14.9476% (0.60 0.02 0.02) = 1.930% QD2 LEU 37 - HA MET 18 10.15 +/- 0.69 2.039% * 5.1902% (0.21 0.02 0.02) = 0.765% QG2 THR 10 - HA ARG+ 47 9.65 +/- 0.38 2.483% * 3.0016% (0.12 0.02 0.02) = 0.539% QG2 VAL 38 - HA ARG+ 47 10.48 +/- 0.46 1.662% * 2.9581% (0.12 0.02 0.02) = 0.356% QD1 LEU 50 - HA MET 18 14.60 +/- 0.33 0.196% * 10.5686% (0.42 0.02 0.02) = 0.150% QD1 LEU 7 - HA ARG+ 47 12.00 +/- 0.65 0.695% * 2.9581% (0.12 0.02 0.02) = 0.149% QD1 LEU 50 - HA ARG+ 47 11.24 +/- 0.18 0.934% * 2.0915% (0.08 0.02 0.02) = 0.141% QD1 LEU 68 - HA MET 18 12.93 +/- 0.20 0.404% * 4.1560% (0.17 0.02 0.02) = 0.121% QD2 LEU 37 - HA ARG+ 47 11.38 +/- 0.68 0.870% * 1.0271% (0.04 0.02 0.02) = 0.065% QD1 LEU 68 - HA ARG+ 47 12.32 +/- 0.34 0.544% * 0.8225% (0.03 0.02 0.02) = 0.032% QG1 VAL 114 - HA MET 18 49.07 +/-10.44 0.001% * 18.5021% (0.74 0.02 0.02) = 0.001% QG1 VAL 114 - HA ARG+ 47 47.53 +/- 7.46 0.000% * 3.6615% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 3.33, residual support = 34.0: O T HA MET 18 - QB MET 18 2.55 +/- 0.03 92.883% * 69.4417% (0.69 3.31 34.67) = 96.943% kept HA PRO 17 - QB MET 18 3.94 +/- 0.13 7.038% * 28.8955% (0.24 4.01 11.88) = 3.057% kept HA ASP- 15 - QB MET 18 8.54 +/- 0.47 0.070% * 0.0891% (0.15 0.02 0.02) = 0.000% T HA ARG+ 47 - QB MET 18 13.17 +/- 0.27 0.005% * 0.3502% (0.58 0.02 0.02) = 0.000% HA LEU 61 - QB MET 18 16.75 +/- 0.27 0.001% * 0.4823% (0.80 0.02 0.02) = 0.000% HA SER 67 - QB MET 18 17.65 +/- 0.28 0.001% * 0.4823% (0.80 0.02 0.02) = 0.000% HA SER 27 - QB MET 18 16.26 +/- 0.38 0.001% * 0.2589% (0.43 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 6.76, residual support = 46.2: HN GLU- 19 - QG MET 18 3.24 +/- 0.62 99.991% * 99.6409% (0.13 6.76 46.23) = 100.000% kept HN LEU 57 - QG MET 18 17.71 +/- 0.74 0.007% * 0.0803% (0.04 0.02 0.02) = 0.000% HN GLU- 94 - QG MET 18 21.20 +/- 0.73 0.002% * 0.2788% (0.12 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.73, residual support = 34.7: HN MET 18 - QG MET 18 3.76 +/- 0.29 99.949% * 99.3742% (0.17 3.73 34.67) = 100.000% kept HN TYR 5 - QG MET 18 14.34 +/- 0.68 0.040% * 0.5407% (0.18 0.02 0.02) = 0.000% HN THR 62 - QG MET 18 17.42 +/- 0.56 0.011% * 0.0851% (0.03 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.81, residual support = 46.2: HN GLU- 19 - QB MET 18 3.22 +/- 0.25 99.976% * 99.5749% (0.92 5.81 46.23) = 100.000% kept HN LEU 57 - QB MET 18 15.96 +/- 0.55 0.008% * 0.1593% (0.43 0.02 0.02) = 0.000% HN LEU 61 - QB MET 18 14.75 +/- 0.27 0.012% * 0.0703% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - QB MET 18 19.57 +/- 0.74 0.002% * 0.1333% (0.36 0.02 0.02) = 0.000% HN MET 1 - QB MET 18 21.09 +/- 2.41 0.002% * 0.0622% (0.17 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.73, residual support = 34.7: O HN MET 18 - QB MET 18 2.40 +/- 0.09 99.995% * 99.3742% (0.92 3.73 34.67) = 100.000% kept HN TYR 5 - QB MET 18 12.97 +/- 0.22 0.004% * 0.5407% (0.94 0.02 0.02) = 0.000% HN THR 62 - QB MET 18 15.60 +/- 0.46 0.001% * 0.0851% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.731, support = 2.58, residual support = 34.2: HN ILE 9 - QB MET 18 3.10 +/- 0.27 99.977% * 99.4289% (0.73 2.58 34.16) = 100.000% kept HN ILE 48 - QB MET 18 12.75 +/- 0.25 0.023% * 0.5711% (0.54 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.39, residual support = 46.2: O HN GLU- 19 - HA MET 18 2.31 +/- 0.05 99.944% * 99.3891% (0.54 5.39 46.23) = 100.000% kept HN GLU- 94 - HA ARG+ 47 8.49 +/- 0.91 0.053% * 0.0690% (0.10 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 18.79 +/- 0.51 0.000% * 0.1004% (0.15 0.02 0.02) = 0.000% HN GLU- 19 - HA ARG+ 47 18.00 +/- 0.38 0.000% * 0.0729% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 14.62 +/- 0.49 0.002% * 0.0199% (0.03 0.02 0.02) = 0.000% HN GLU- 94 - HA MET 18 24.52 +/- 0.83 0.000% * 0.3487% (0.51 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.06, residual support = 34.7: O HN MET 18 - HA MET 18 2.91 +/- 0.00 99.989% * 99.4241% (0.73 4.06 34.67) = 100.000% kept HN TYR 5 - HA MET 18 15.36 +/- 0.22 0.005% * 0.3999% (0.60 0.02 0.02) = 0.000% HN MET 18 - HA ARG+ 47 15.16 +/- 0.49 0.005% * 0.0969% (0.14 0.02 0.02) = 0.000% HN TYR 5 - HA ARG+ 47 18.74 +/- 0.25 0.001% * 0.0791% (0.12 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 3.08, residual support = 102.6: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 92.838% * 72.1498% (0.92 3.00 102.09) = 97.313% kept O HB2 MET 46 - HG3 MET 46 2.79 +/- 0.30 7.161% * 25.8300% (0.17 5.90 119.87) = 2.687% kept HB2 LEU 71 - HB2 GLU- 19 17.59 +/- 0.56 0.000% * 0.4810% (0.92 0.02 0.02) = 0.000% T QB GLU- 94 - HG3 MET 46 13.68 +/- 0.83 0.000% * 0.0876% (0.17 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 MET 46 16.68 +/- 0.88 0.000% * 0.2478% (0.47 0.02 0.02) = 0.000% T HB3 GLU- 19 - HG3 MET 46 17.52 +/- 0.54 0.000% * 0.2478% (0.47 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 17.79 +/- 0.56 0.000% * 0.1700% (0.32 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 19.61 +/- 0.77 0.000% * 0.2822% (0.54 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 21.06 +/- 0.75 0.000% * 0.1454% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 19.49 +/- 1.04 0.000% * 0.0640% (0.12 0.02 0.02) = 0.000% T QB GLU- 94 - HB2 GLU- 19 24.54 +/- 1.02 0.000% * 0.1700% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 23.72 +/- 0.59 0.000% * 0.1243% (0.24 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 4.9, residual support = 102.1: O T HA GLU- 19 - HB2 GLU- 19 2.51 +/- 0.01 99.497% * 98.8061% (0.95 4.90 102.09) = 99.999% kept HA ASP- 6 - HB2 GLU- 19 6.73 +/- 0.48 0.291% * 0.2611% (0.61 0.02 0.02) = 0.001% HA ILE 48 - HG3 MET 46 7.40 +/- 0.63 0.207% * 0.2007% (0.47 0.02 12.94) = 0.000% HA ILE 48 - HB2 GLU- 19 15.49 +/- 0.54 0.002% * 0.3895% (0.92 0.02 0.02) = 0.000% T HA GLU- 19 - HG3 MET 46 15.65 +/- 0.72 0.002% * 0.2080% (0.49 0.02 0.02) = 0.000% HA ASP- 6 - HG3 MET 46 18.48 +/- 0.68 0.001% * 0.1345% (0.32 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 102.1: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 99.787% * 94.9216% (0.92 3.00 102.09) = 99.999% kept HB ILE 9 - HB3 GLU- 19 6.23 +/- 0.35 0.052% * 0.6427% (0.93 0.02 0.02) = 0.000% QB MET 18 - HB3 GLU- 19 5.36 +/- 0.12 0.123% * 0.1298% (0.19 0.02 46.23) = 0.000% HG2 PRO 17 - HB3 GLU- 19 7.83 +/- 0.58 0.014% * 0.2940% (0.43 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 7.92 +/- 0.93 0.017% * 0.0535% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 11.70 +/- 0.62 0.001% * 0.5881% (0.85 0.02 0.02) = 0.000% HB ILE 79 - HB3 GLU- 19 10.28 +/- 0.69 0.003% * 0.2024% (0.29 0.02 0.02) = 0.000% HB3 MET 26 - HB3 GLU- 19 15.64 +/- 0.22 0.000% * 0.5881% (0.85 0.02 0.02) = 0.000% T HG3 MET 46 - HB3 GLU- 19 17.52 +/- 0.54 0.000% * 0.5477% (0.79 0.02 0.02) = 0.000% T HG3 MET 46 - QB GLU- 94 13.68 +/- 0.83 0.000% * 0.0691% (0.10 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 12.43 +/- 1.04 0.001% * 0.0255% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 20.98 +/- 0.74 0.000% * 0.4242% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 16.03 +/- 0.90 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 18.86 +/- 1.80 0.000% * 0.0827% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 18.08 +/- 0.92 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 16.29 +/- 1.01 0.000% * 0.0255% (0.04 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 20.38 +/- 0.99 0.000% * 0.0811% (0.12 0.02 0.02) = 0.000% QG MET 102 - HB3 GLU- 19 31.53 +/- 4.00 0.000% * 0.6557% (0.95 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLU- 19 27.53 +/- 2.86 0.000% * 0.2024% (0.29 0.02 0.02) = 0.000% T HB2 GLU- 19 - QB GLU- 94 24.54 +/- 1.02 0.000% * 0.0799% (0.12 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 19.31 +/- 0.81 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 25.98 +/- 1.50 0.000% * 0.0371% (0.05 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 57.89 +/-12.77 0.000% * 0.1635% (0.24 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 49.67 +/- 7.06 0.000% * 0.0206% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 102.1: O T HA GLU- 19 - HB3 GLU- 19 2.86 +/- 0.28 99.771% * 99.0657% (0.90 4.90 102.09) = 99.999% kept HA ASP- 6 - HB3 GLU- 19 8.26 +/- 0.51 0.195% * 0.3574% (0.79 0.02 0.02) = 0.001% HA ILE 48 - HB3 GLU- 19 15.77 +/- 0.50 0.004% * 0.4269% (0.95 0.02 0.02) = 0.000% HA ILE 48 - QB GLU- 94 11.72 +/- 0.98 0.030% * 0.0539% (0.12 0.02 0.02) = 0.000% HA ASP- 6 - QB GLU- 94 21.71 +/- 1.03 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% T HA GLU- 19 - QB GLU- 94 22.82 +/- 1.02 0.000% * 0.0511% (0.11 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1388 (2.19, 2.27, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.63, residual support = 102.1: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 99.999% * 93.9887% (0.97 2.63 102.09) = 100.000% kept HG LEU 68 - HG2 GLU- 19 16.72 +/- 0.66 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 19 16.77 +/- 0.60 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 19 16.92 +/- 0.50 0.000% * 0.7141% (0.97 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 18.50 +/- 0.73 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 17.11 +/- 0.53 0.000% * 0.3791% (0.52 0.02 0.02) = 0.000% T HG2 GLU- 3 - HG2 GLU- 19 19.49 +/- 0.58 0.000% * 0.7062% (0.96 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 18.10 +/- 0.89 0.000% * 0.3791% (0.52 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 17.59 +/- 0.43 0.000% * 0.2224% (0.30 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 16.54 +/- 0.58 0.000% * 0.1262% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 19 26.83 +/- 2.51 0.000% * 0.6461% (0.88 0.02 0.02) = 0.000% T QG GLU- 101 - HG2 GLU- 19 29.53 +/- 3.72 0.000% * 0.6815% (0.93 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1389 (2.27, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.63, residual support = 102.1: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 99.995% * 96.9910% (0.97 2.63 102.09) = 100.000% kept HB3 TYR 22 - HG2 GLU- 3 9.91 +/- 0.93 0.004% * 0.2468% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HG3 GLU- 19 11.57 +/- 0.38 0.001% * 0.5953% (0.78 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 16.25 +/- 0.88 0.000% * 0.4510% (0.59 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG2 GLU- 3 19.49 +/- 0.58 0.000% * 0.3055% (0.40 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 20.84 +/- 3.86 0.000% * 0.1068% (0.14 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 23.58 +/- 0.73 0.000% * 0.5399% (0.71 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 20.99 +/- 0.92 0.000% * 0.1869% (0.25 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 22.16 +/- 3.91 0.000% * 0.1178% (0.16 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 25.02 +/- 2.49 0.000% * 0.0892% (0.12 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 28.42 +/- 1.35 0.000% * 0.2238% (0.30 0.02 0.02) = 0.000% T HG2 GLU- 19 - QG GLU- 101 29.53 +/- 3.72 0.000% * 0.1458% (0.19 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1390 (4.95, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 102.1: O T HA GLU- 19 - HG3 GLU- 19 3.16 +/- 0.53 99.245% * 98.7049% (0.98 4.90 102.09) = 99.998% kept HA ASP- 6 - HG3 GLU- 19 7.96 +/- 0.28 0.606% * 0.2609% (0.63 0.02 0.02) = 0.002% HA ASP- 6 - HG2 GLU- 3 10.50 +/- 0.55 0.128% * 0.1081% (0.26 0.02 0.02) = 0.000% HA ILE 48 - HG3 GLU- 19 16.00 +/- 0.60 0.008% * 0.3892% (0.95 0.02 0.02) = 0.000% T HA GLU- 19 - HG2 GLU- 3 17.39 +/- 0.60 0.006% * 0.1672% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 3 19.79 +/- 1.02 0.003% * 0.1613% (0.39 0.02 0.02) = 0.000% T HA ILE 48 - QG GLU- 101 21.56 +/- 2.42 0.002% * 0.0770% (0.19 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 26.59 +/- 4.01 0.001% * 0.0516% (0.13 0.02 0.02) = 0.000% T HA GLU- 19 - QG GLU- 101 27.87 +/- 3.49 0.001% * 0.0798% (0.19 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 102.1: O T HA GLU- 19 - HG2 GLU- 19 2.95 +/- 0.41 99.834% * 99.3096% (0.98 4.64 102.09) = 100.000% kept HA ASP- 6 - HG2 GLU- 19 9.10 +/- 0.23 0.159% * 0.2771% (0.63 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 19 15.50 +/- 0.43 0.006% * 0.4133% (0.95 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1392 (8.58, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 7.12, residual support = 102.1: HN GLU- 19 - HG3 GLU- 19 3.76 +/- 0.28 99.956% * 99.3741% (0.82 7.12 102.09) = 100.000% kept HN GLU- 94 - QG GLU- 101 16.64 +/- 2.12 0.027% * 0.0374% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 19 19.55 +/- 1.30 0.007% * 0.0929% (0.27 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLU- 3 19.81 +/- 0.64 0.005% * 0.1157% (0.34 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLU- 19 26.22 +/- 0.73 0.001% * 0.1892% (0.55 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 3 23.86 +/- 1.02 0.002% * 0.0784% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 23.34 +/- 1.06 0.002% * 0.0385% (0.11 0.02 0.02) = 0.000% HN GLU- 19 - QG GLU- 101 28.24 +/- 3.43 0.001% * 0.0552% (0.16 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 31.15 +/- 2.46 0.000% * 0.0184% (0.05 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.07 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 6.66, residual support = 74.2: HN LYS+ 20 - HG3 GLU- 19 4.50 +/- 0.10 99.803% * 99.3917% (0.96 6.66 74.22) = 100.000% kept HN LYS+ 32 - HG3 GLU- 19 16.55 +/- 0.49 0.041% * 0.2640% (0.85 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 GLU- 3 15.44 +/- 0.66 0.063% * 0.1236% (0.40 0.02 0.02) = 0.000% HN LYS+ 32 - HG2 GLU- 3 16.86 +/- 1.15 0.040% * 0.1094% (0.35 0.02 0.02) = 0.000% HN LYS+ 32 - QG GLU- 101 17.15 +/- 2.66 0.050% * 0.0522% (0.17 0.02 0.02) = 0.000% HN LYS+ 20 - QG GLU- 101 26.43 +/- 3.58 0.004% * 0.0590% (0.19 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.02 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 7.12, residual support = 102.1: HN GLU- 19 - HG2 GLU- 19 2.33 +/- 0.35 99.999% * 99.6310% (0.97 7.12 102.09) = 100.000% kept HN LEU 57 - HG2 GLU- 19 19.42 +/- 0.96 0.000% * 0.1486% (0.52 0.02 0.02) = 0.000% HN LEU 61 - HG2 GLU- 19 19.54 +/- 0.48 0.000% * 0.0704% (0.24 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 22.33 +/- 2.74 0.000% * 0.0629% (0.22 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 19 25.89 +/- 0.72 0.000% * 0.0872% (0.30 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 0.02, residual support = 74.2: HN LYS+ 20 - HG2 GLU- 19 4.79 +/- 0.06 99.936% * 53.0518% (0.96 0.02 74.22) = 99.943% kept HN LYS+ 32 - HG2 GLU- 19 16.33 +/- 0.40 0.064% * 46.9482% (0.85 0.02 0.02) = 0.057% Distance limit 4.49 A violated in 13 structures by 0.30 A, eliminated. Peak unassigned. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.29, residual support = 74.2: HN LYS+ 20 - HB3 GLU- 19 4.17 +/- 0.15 99.738% * 99.6442% (0.93 6.29 74.22) = 100.000% kept HN LYS+ 32 - HB3 GLU- 19 15.99 +/- 0.29 0.032% * 0.2805% (0.82 0.02 0.02) = 0.000% HN LYS+ 32 - QB GLU- 94 11.91 +/- 0.93 0.225% * 0.0354% (0.10 0.02 0.02) = 0.000% HN LYS+ 20 - QB GLU- 94 21.76 +/- 1.01 0.005% * 0.0400% (0.12 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.02 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 7.12, residual support = 102.1: O HN GLU- 19 - HB3 GLU- 19 2.66 +/- 0.28 54.542% * 99.5495% (0.94 7.12 102.09) = 99.991% kept O HN GLU- 94 - QB GLU- 94 2.73 +/- 0.22 45.408% * 0.0110% (0.04 0.02 10.64) = 0.009% HN LEU 61 - QB GLU- 94 8.94 +/- 1.00 0.048% * 0.0089% (0.03 0.02 0.02) = 0.000% HN LEU 57 - HB3 GLU- 19 20.17 +/- 1.07 0.000% * 0.1484% (0.50 0.02 0.02) = 0.000% HN LEU 61 - HB3 GLU- 19 19.67 +/- 0.62 0.000% * 0.0704% (0.24 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 21.14 +/- 2.43 0.000% * 0.0628% (0.21 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 94 18.03 +/- 0.92 0.001% * 0.0187% (0.06 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLU- 19 25.87 +/- 0.76 0.000% * 0.0871% (0.29 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 94 24.04 +/- 0.93 0.000% * 0.0353% (0.12 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 25.12 +/- 2.21 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.876, support = 7.12, residual support = 102.1: O HN GLU- 19 - HB2 GLU- 19 3.65 +/- 0.06 79.860% * 98.9003% (0.88 7.12 102.09) = 99.990% kept HN VAL 82 - HG3 MET 46 4.64 +/- 0.27 20.031% * 0.0387% (0.12 0.02 10.67) = 0.010% HN LEU 61 - HG3 MET 46 12.15 +/- 0.69 0.069% * 0.0816% (0.26 0.02 0.02) = 0.000% HN GLU- 19 - HG3 MET 46 15.54 +/- 0.59 0.014% * 0.1432% (0.45 0.02 0.02) = 0.000% HN LEU 57 - HB2 GLU- 19 19.75 +/- 0.68 0.003% * 0.2514% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLU- 19 16.65 +/- 0.52 0.009% * 0.0750% (0.24 0.02 0.02) = 0.000% HN LEU 61 - HB2 GLU- 19 19.07 +/- 0.60 0.004% * 0.1583% (0.50 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 19.85 +/- 2.44 0.004% * 0.1465% (0.46 0.02 0.02) = 0.000% HN LEU 57 - HG3 MET 46 18.71 +/- 0.74 0.005% * 0.1295% (0.41 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 27.16 +/- 2.60 0.001% * 0.0755% (0.24 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.19 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 7.44, residual support = 74.2: HN LYS+ 20 - HB2 GLU- 19 3.20 +/- 0.23 99.545% * 99.4340% (0.90 7.44 74.22) = 99.999% kept HN LYS+ 32 - HG3 MET 46 8.76 +/- 1.07 0.438% * 0.1456% (0.49 0.02 5.26) = 0.001% HN LYS+ 32 - HB2 GLU- 19 15.52 +/- 0.36 0.008% * 0.2826% (0.95 0.02 0.02) = 0.000% HN LYS+ 20 - HG3 MET 46 15.31 +/- 0.58 0.009% * 0.1378% (0.46 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 7.77, residual support = 74.2: O HN LYS+ 20 - HA GLU- 19 2.26 +/- 0.05 99.998% * 99.7288% (0.74 7.77 74.22) = 100.000% kept HN LYS+ 32 - HA GLU- 19 13.94 +/- 0.40 0.002% * 0.2712% (0.79 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.34, 1.12, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.829, support = 6.26, residual support = 190.9: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 90.741% * 63.9971% (0.85 6.23 190.92) = 94.780% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.57 +/- 0.05 9.215% * 34.7090% (0.42 6.81 190.92) = 5.220% kept HB3 LEU 7 - HB3 LYS+ 20 6.70 +/- 0.37 0.031% * 0.1020% (0.42 0.02 17.22) = 0.000% HB3 LEU 35 - HB3 LYS+ 20 8.10 +/- 0.29 0.010% * 0.1878% (0.78 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LYS+ 20 10.09 +/- 0.42 0.003% * 0.0624% (0.26 0.02 0.02) = 0.000% HB3 LEU 28 - HB3 LYS+ 20 12.76 +/- 0.79 0.001% * 0.2053% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.52 +/- 0.34 0.000% * 0.1258% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LYS+ 20 16.16 +/- 0.64 0.000% * 0.1521% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 16.67 +/- 0.51 0.000% * 0.1186% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 37.77 +/- 8.12 0.000% * 0.1521% (0.63 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 65.51 +/-11.61 0.000% * 0.1878% (0.78 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.32, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.734, support = 6.11, residual support = 190.9: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 90.729% * 77.5991% (0.75 6.07 190.92) = 97.314% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.57 +/- 0.05 9.224% * 21.0703% (0.16 7.69 190.92) = 2.686% kept HB3 LYS+ 21 - HG3 LYS+ 20 7.04 +/- 0.37 0.023% * 0.2313% (0.68 0.02 123.28) = 0.000% HB3 LEU 35 - HG3 LYS+ 20 8.90 +/- 0.41 0.006% * 0.1457% (0.43 0.02 0.02) = 0.000% QG LYS+ 21 - HG3 LYS+ 20 7.59 +/- 0.34 0.014% * 0.0485% (0.14 0.02 123.28) = 0.000% QG2 THR 10 - HG3 LYS+ 20 9.89 +/- 0.43 0.003% * 0.0980% (0.29 0.02 0.02) = 0.000% HG12 ILE 48 - HG3 LYS+ 20 13.08 +/- 0.57 0.001% * 0.1242% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG3 LYS+ 20 18.64 +/- 0.49 0.000% * 0.2402% (0.70 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 15.27 +/- 0.92 0.000% * 0.0548% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.48 +/- 0.31 0.000% * 0.1283% (0.38 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 22.66 +/- 1.18 0.000% * 0.1139% (0.33 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 65.57 +/-12.20 0.000% * 0.1457% (0.43 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 2.88, residual support = 28.6: HG12 ILE 9 - HG3 LYS+ 20 3.00 +/- 0.42 98.611% * 96.7669% (0.78 2.88 28.63) = 99.997% kept HB2 LYS+ 21 - HG3 LYS+ 20 6.82 +/- 0.29 1.017% * 0.1550% (0.18 0.02 123.28) = 0.002% QD LYS+ 21 - HG3 LYS+ 20 8.26 +/- 0.14 0.305% * 0.4503% (0.53 0.02 123.28) = 0.001% QG LYS+ 33 - HG3 LYS+ 20 11.78 +/- 0.35 0.037% * 0.5054% (0.59 0.02 0.02) = 0.000% QD LYS+ 32 - HG3 LYS+ 20 13.16 +/- 0.43 0.019% * 0.6038% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 47 - HG3 LYS+ 20 15.86 +/- 0.65 0.006% * 0.5814% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.48 +/- 0.31 0.003% * 0.5926% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG3 LYS+ 20 19.15 +/- 0.40 0.002% * 0.1074% (0.13 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 20 60.69 +/-12.12 0.000% * 0.2374% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 7.28, residual support = 190.9: O HD2 LYS+ 20 - HG3 LYS+ 20 2.62 +/- 0.13 99.966% * 99.0624% (0.81 7.28 190.92) = 100.000% kept QB ARG+ 78 - HG3 LYS+ 20 10.71 +/- 0.38 0.023% * 0.0481% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 20 16.15 +/- 0.33 0.002% * 0.2536% (0.75 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 LYS+ 20 16.25 +/- 0.31 0.002% * 0.2463% (0.73 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 13.03 +/- 0.19 0.007% * 0.0612% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 21.43 +/- 0.25 0.000% * 0.2741% (0.81 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 37.94 +/- 8.65 0.000% * 0.0544% (0.16 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.644, support = 2.23, residual support = 17.5: T QB MET 18 - HG3 LYS+ 20 4.02 +/- 0.39 47.666% * 46.2874% (0.75 1.93 7.70) = 76.017% kept T HB ILE 9 - HG3 LYS+ 20 4.13 +/- 0.44 40.907% * 9.4445% (0.40 0.75 28.63) = 13.311% kept HB2 GLU- 19 - HG3 LYS+ 20 5.38 +/- 0.18 7.669% * 40.2107% (0.20 6.22 74.22) = 10.624% kept HB3 LYS+ 34 - HG3 LYS+ 20 6.55 +/- 0.61 2.997% * 0.3356% (0.53 0.02 0.02) = 0.035% T HB ILE 79 - HG3 LYS+ 20 8.23 +/- 0.38 0.645% * 0.5142% (0.81 0.02 0.02) = 0.011% HG3 MET 46 - HG3 LYS+ 20 13.49 +/- 0.64 0.035% * 0.3767% (0.59 0.02 0.02) = 0.000% HB3 MET 26 - HG3 LYS+ 20 12.14 +/- 0.24 0.061% * 0.0909% (0.14 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 20 18.12 +/- 0.59 0.005% * 0.4653% (0.73 0.02 0.02) = 0.000% HG3 GLN 49 - HG3 LYS+ 20 17.15 +/- 0.35 0.008% * 0.2730% (0.43 0.02 0.02) = 0.000% QG MET 96 - HG3 LYS+ 20 20.77 +/- 2.49 0.003% * 0.3767% (0.59 0.02 0.02) = 0.000% QB LYS+ 99 - HG3 LYS+ 20 23.18 +/- 2.91 0.002% * 0.5142% (0.81 0.02 0.02) = 0.000% HB VAL 97 - HG3 LYS+ 20 24.40 +/- 2.07 0.001% * 0.4154% (0.65 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 20 27.20 +/- 4.06 0.001% * 0.1947% (0.30 0.02 0.02) = 0.000% HB VAL 114 - HG3 LYS+ 20 54.72 +/-11.66 0.000% * 0.5007% (0.78 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.204, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HG3 LYS+ 20 16.75 +/- 0.86 45.364% * 66.6708% (0.25 0.02 0.02) = 62.419% kept HB3 ASN 12 - HG3 LYS+ 20 16.21 +/- 0.32 54.636% * 33.3292% (0.13 0.02 0.02) = 37.581% kept Distance limit 4.08 A violated in 20 structures by 10.55 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.181, support = 7.3, residual support = 190.9: O T HA LYS+ 20 - HG3 LYS+ 20 2.49 +/- 0.07 99.973% * 92.2879% (0.18 7.30 190.92) = 100.000% kept T HB THR 11 - HG3 LYS+ 20 11.25 +/- 0.30 0.012% * 1.0745% (0.77 0.02 0.02) = 0.000% T HA THR 14 - HG3 LYS+ 20 13.78 +/- 0.52 0.004% * 1.0187% (0.73 0.02 0.02) = 0.000% HA PRO 23 - HG3 LYS+ 20 12.51 +/- 0.15 0.006% * 0.5092% (0.36 0.02 0.02) = 0.000% T HA THR 41 - HG3 LYS+ 20 15.84 +/- 0.35 0.002% * 0.6431% (0.46 0.02 0.02) = 0.000% HA ALA 13 - HG3 LYS+ 20 15.84 +/- 0.35 0.002% * 0.3158% (0.23 0.02 0.02) = 0.000% HA THR 62 - HG3 LYS+ 20 18.63 +/- 0.85 0.001% * 0.6431% (0.46 0.02 0.02) = 0.000% T HA ASP- 93 - HG3 LYS+ 20 21.49 +/- 0.63 0.000% * 1.1334% (0.81 0.02 0.02) = 0.000% HA MET 96 - HG3 LYS+ 20 23.10 +/- 2.12 0.000% * 1.1258% (0.81 0.02 0.02) = 0.000% HA ASP- 90 - HG3 LYS+ 20 22.34 +/- 0.84 0.000% * 0.8248% (0.59 0.02 0.02) = 0.000% HA SER 45 - HG3 LYS+ 20 18.89 +/- 0.35 0.001% * 0.2248% (0.16 0.02 0.02) = 0.000% HA PHE 91 - HG3 LYS+ 20 22.67 +/- 1.48 0.000% * 0.1989% (0.14 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.354, support = 6.12, residual support = 190.9: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 90.640% * 57.0876% (0.36 6.07 190.92) = 93.516% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.57 +/- 0.05 9.218% * 38.9224% (0.22 6.81 190.92) = 6.484% kept HB3 LYS+ 20 - QG LYS+ 21 6.00 +/- 0.14 0.057% * 0.1327% (0.26 0.02 123.28) = 0.000% QG2 THR 11 - HG2 LYS+ 20 6.88 +/- 0.31 0.026% * 0.1819% (0.35 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 21 7.59 +/- 0.34 0.014% * 0.2183% (0.42 0.02 123.28) = 0.000% QG2 THR 2 - QG LYS+ 21 8.21 +/- 1.26 0.018% * 0.0981% (0.19 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 20 9.59 +/- 0.50 0.004% * 0.1715% (0.33 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 8.41 +/- 0.58 0.008% * 0.0675% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - HG2 LYS+ 20 8.79 +/- 0.98 0.007% * 0.0775% (0.15 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 12.02 +/- 0.31 0.001% * 0.2111% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 92 12.36 +/- 1.00 0.001% * 0.2120% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 11.70 +/- 0.34 0.001% * 0.1509% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 12.67 +/- 0.35 0.001% * 0.1991% (0.38 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 10.94 +/- 0.76 0.002% * 0.0582% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 13.70 +/- 0.55 0.000% * 0.1752% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 92 14.90 +/- 1.32 0.000% * 0.2409% (0.47 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 92 14.77 +/- 0.82 0.000% * 0.2555% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 21 12.07 +/- 0.69 0.001% * 0.0675% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 13.79 +/- 1.04 0.000% * 0.0899% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 13.10 +/- 0.42 0.001% * 0.0582% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 15.02 +/- 2.55 0.000% * 0.0590% (0.11 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 16.07 +/- 1.18 0.000% * 0.0845% (0.16 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 92 16.80 +/- 1.17 0.000% * 0.1088% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 18.47 +/- 2.24 0.000% * 0.0817% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 92 22.66 +/- 1.18 0.000% * 0.2641% (0.51 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 19.38 +/- 2.67 0.000% * 0.0711% (0.14 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 19.09 +/- 1.48 0.000% * 0.0817% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 21.24 +/- 1.20 0.000% * 0.1606% (0.31 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 20.28 +/- 3.36 0.000% * 0.0227% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 22.11 +/- 2.45 0.000% * 0.0670% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 23.58 +/- 3.10 0.000% * 0.0735% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 22.12 +/- 3.11 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 21.78 +/- 3.42 0.000% * 0.0330% (0.06 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 24.70 +/- 1.37 0.000% * 0.1187% (0.23 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 21.73 +/- 3.03 0.000% * 0.0303% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 26.33 +/- 2.76 0.000% * 0.0227% (0.04 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.829, support = 6.35, residual support = 190.9: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 90.749% * 53.1651% (0.85 6.23 190.92) = 91.933% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.57 +/- 0.05 9.213% * 45.9499% (0.60 7.69 190.92) = 8.067% kept QG2 THR 11 - HB2 LYS+ 20 7.17 +/- 0.22 0.020% * 0.0985% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LYS+ 20 8.84 +/- 0.36 0.006% * 0.1542% (0.77 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LYS+ 20 9.18 +/- 1.13 0.005% * 0.1509% (0.75 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LYS+ 20 9.12 +/- 0.64 0.005% * 0.1330% (0.66 0.02 0.02) = 0.000% HB3 LEU 68 - HB2 LYS+ 20 11.75 +/- 0.56 0.001% * 0.1330% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 11.81 +/- 0.41 0.001% * 0.0594% (0.30 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 15.23 +/- 1.16 0.000% * 0.1561% (0.78 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 7.11, residual support = 190.9: O T HA LYS+ 20 - HB2 LYS+ 20 2.96 +/- 0.04 99.893% * 95.6382% (0.36 7.11 190.92) = 99.999% kept HB THR 11 - HB2 LYS+ 20 10.63 +/- 0.31 0.048% * 0.6530% (0.87 0.02 0.02) = 0.000% HA PRO 23 - HB2 LYS+ 20 11.32 +/- 0.23 0.033% * 0.4495% (0.60 0.02 0.02) = 0.000% HA THR 14 - HB2 LYS+ 20 14.03 +/- 0.47 0.009% * 0.4495% (0.60 0.02 0.02) = 0.000% HA THR 41 - HB2 LYS+ 20 16.08 +/- 0.40 0.004% * 0.5240% (0.69 0.02 0.02) = 0.000% HA THR 62 - HB2 LYS+ 20 16.71 +/- 0.81 0.003% * 0.2232% (0.30 0.02 0.02) = 0.000% T HA ASP- 93 - HB2 LYS+ 20 19.82 +/- 0.62 0.001% * 0.6190% (0.82 0.02 0.02) = 0.000% HA SER 45 - HB2 LYS+ 20 17.94 +/- 0.28 0.002% * 0.2456% (0.33 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 20 21.78 +/- 1.89 0.001% * 0.5676% (0.75 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 15.70 +/- 0.36 0.005% * 0.0886% (0.12 0.02 0.02) = 0.000% HA ASP- 90 - HB2 LYS+ 20 21.06 +/- 0.84 0.001% * 0.3185% (0.42 0.02 0.02) = 0.000% HA PHE 91 - HB2 LYS+ 20 21.03 +/- 1.52 0.001% * 0.2232% (0.30 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 6.98, residual support = 190.9: O T HA LYS+ 20 - HB3 LYS+ 20 2.71 +/- 0.07 99.929% * 95.5619% (0.36 6.98 190.92) = 100.000% kept HA PRO 23 - HB3 LYS+ 20 9.92 +/- 0.16 0.042% * 0.4574% (0.60 0.02 0.02) = 0.000% T HB THR 11 - HB3 LYS+ 20 11.70 +/- 0.32 0.016% * 0.6644% (0.87 0.02 0.02) = 0.000% T HA THR 14 - HB3 LYS+ 20 15.47 +/- 0.47 0.003% * 0.4574% (0.60 0.02 0.02) = 0.000% T HA THR 41 - HB3 LYS+ 20 16.41 +/- 0.37 0.002% * 0.5332% (0.70 0.02 0.02) = 0.000% HA THR 62 - HB3 LYS+ 20 16.47 +/- 0.74 0.002% * 0.2271% (0.30 0.02 0.02) = 0.000% T HA ASP- 93 - HB3 LYS+ 20 19.70 +/- 0.55 0.001% * 0.6299% (0.82 0.02 0.02) = 0.000% HA MET 96 - HB3 LYS+ 20 21.01 +/- 1.98 0.001% * 0.5776% (0.75 0.02 0.02) = 0.000% HA SER 45 - HB3 LYS+ 20 18.01 +/- 0.28 0.001% * 0.2499% (0.33 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 16.94 +/- 0.38 0.002% * 0.0901% (0.12 0.02 0.02) = 0.000% HA ASP- 90 - HB3 LYS+ 20 21.62 +/- 0.92 0.000% * 0.3241% (0.42 0.02 0.02) = 0.000% HA PHE 91 - HB3 LYS+ 20 21.43 +/- 1.42 0.000% * 0.2271% (0.30 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.258, support = 5.69, residual support = 148.9: O T HA LYS+ 20 - HG2 LYS+ 20 3.56 +/- 0.04 45.496% * 30.1166% (0.24 6.69 190.92) = 73.479% kept HA PHE 91 - QG LYS+ 92 4.40 +/- 0.53 15.705% * 13.1864% (0.29 2.38 8.91) = 11.105% kept HA ASP- 93 - QG LYS+ 92 5.10 +/- 0.66 6.981% * 17.3938% (0.39 2.33 4.95) = 6.512% kept HA LYS+ 20 - QG LYS+ 21 5.47 +/- 0.40 3.859% * 28.7589% (0.27 5.51 123.28) = 5.951% kept HA PRO 23 - QG LYS+ 21 5.10 +/- 0.86 7.556% * 7.2420% (0.38 1.00 0.02) = 2.935% kept HA TYR 100 - QG LYS+ 99 4.16 +/- 0.27 18.447% * 0.0108% (0.03 0.02 6.44) = 0.011% HA ASP- 90 - QG LYS+ 92 7.28 +/- 0.67 0.794% * 0.0543% (0.14 0.02 0.11) = 0.002% HA SER 45 - QG LYS+ 92 9.00 +/- 1.08 0.229% * 0.1185% (0.31 0.02 0.02) = 0.001% HA THR 62 - QG LYS+ 92 8.02 +/- 1.20 0.521% * 0.0342% (0.09 0.02 0.02) = 0.001% HB THR 11 - HG2 LYS+ 20 10.27 +/- 0.38 0.081% * 0.1248% (0.33 0.02 0.02) = 0.001% HA MET 96 - QG LYS+ 92 11.53 +/- 1.09 0.046% * 0.1264% (0.33 0.02 0.02) = 0.000% HA PRO 23 - HG2 LYS+ 20 12.24 +/- 0.28 0.028% * 0.1248% (0.33 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 99 10.39 +/- 0.91 0.088% * 0.0352% (0.09 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 99 15.36 +/- 4.04 0.061% * 0.0330% (0.09 0.02 0.02) = 0.000% HA THR 41 - HG2 LYS+ 20 14.55 +/- 0.39 0.010% * 0.1343% (0.35 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 92 16.01 +/- 0.94 0.006% * 0.1752% (0.46 0.02 0.02) = 0.000% HA THR 14 - HG2 LYS+ 20 13.58 +/- 0.62 0.015% * 0.0624% (0.16 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 92 16.71 +/- 0.80 0.004% * 0.1886% (0.49 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 21 16.09 +/- 0.39 0.005% * 0.1448% (0.38 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 99 15.44 +/- 1.95 0.011% * 0.0415% (0.11 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 99 19.02 +/- 4.23 0.006% * 0.0525% (0.14 0.02 0.02) = 0.000% HA SER 45 - HG2 LYS+ 20 17.25 +/- 0.35 0.004% * 0.0844% (0.22 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 21 20.37 +/- 0.32 0.001% * 0.1559% (0.41 0.02 0.02) = 0.000% T HA ASP- 93 - HG2 LYS+ 20 19.87 +/- 0.63 0.002% * 0.1063% (0.28 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 21 19.16 +/- 0.56 0.002% * 0.0724% (0.19 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 21 21.15 +/- 0.51 0.001% * 0.1234% (0.32 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 92 19.84 +/- 2.68 0.003% * 0.0387% (0.10 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 99 21.41 +/- 3.97 0.003% * 0.0487% (0.13 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 21 21.27 +/- 1.78 0.001% * 0.1045% (0.27 0.02 0.02) = 0.000% HA MET 96 - HG2 LYS+ 20 21.44 +/- 2.13 0.001% * 0.0900% (0.24 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 21 20.95 +/- 0.30 0.001% * 0.0980% (0.26 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 17.09 +/- 0.87 0.004% * 0.0244% (0.06 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 92 23.59 +/- 1.28 0.001% * 0.1752% (0.46 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 99 20.01 +/- 2.87 0.003% * 0.0308% (0.08 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 17.66 +/- 0.56 0.003% * 0.0283% (0.07 0.02 0.02) = 0.000% HA PHE 91 - HG2 LYS+ 20 21.21 +/- 1.46 0.001% * 0.0788% (0.21 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 92 21.40 +/- 0.86 0.001% * 0.0876% (0.23 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 15.85 +/- 1.63 0.007% * 0.0095% (0.02 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 92 23.54 +/- 1.25 0.001% * 0.1264% (0.33 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 20.86 +/- 3.60 0.004% * 0.0151% (0.04 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 21 23.35 +/- 1.33 0.001% * 0.0914% (0.24 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 99 22.70 +/- 3.32 0.001% * 0.0487% (0.13 0.02 0.02) = 0.000% HA ASP- 90 - HG2 LYS+ 20 20.93 +/- 0.86 0.001% * 0.0387% (0.10 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 99 24.07 +/- 3.16 0.001% * 0.0352% (0.09 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 24.85 +/- 3.80 0.001% * 0.0320% (0.08 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 24.15 +/- 0.79 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HA TYR 100 - HG2 LYS+ 20 25.35 +/- 3.37 0.000% * 0.0275% (0.07 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 99 28.16 +/- 3.73 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0219, support = 1.45, residual support = 6.44: HB3 TYR 100 - QG LYS+ 99 2.77 +/- 0.34 99.981% * 62.4893% (0.02 1.45 6.44) = 99.998% kept HB2 ASP- 83 - QG LYS+ 92 13.76 +/- 0.88 0.009% * 10.5330% (0.27 0.02 0.02) = 0.002% HB2 ASP- 83 - HG2 LYS+ 20 15.49 +/- 0.83 0.004% * 7.5005% (0.19 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 99 20.90 +/- 4.41 0.003% * 2.9299% (0.07 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 20.88 +/- 0.79 0.001% * 8.7055% (0.22 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 92 19.98 +/- 2.83 0.002% * 3.0890% (0.08 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 25.28 +/- 3.55 0.000% * 2.5531% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 LYS+ 20 25.76 +/- 3.37 0.000% * 2.1997% (0.06 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 4.31, residual support = 28.6: HG12 ILE 9 - HB2 LYS+ 20 2.07 +/- 0.23 99.955% * 97.3763% (0.69 4.31 28.63) = 100.000% kept QD LYS+ 21 - HB2 LYS+ 20 8.04 +/- 0.33 0.035% * 0.4895% (0.75 0.02 123.28) = 0.000% QD LYS+ 32 - HB2 LYS+ 20 12.03 +/- 0.46 0.003% * 0.5593% (0.86 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 LYS+ 20 11.67 +/- 0.27 0.004% * 0.2747% (0.42 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB2 LYS+ 20 14.29 +/- 0.56 0.001% * 0.3423% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 20 15.01 +/- 0.30 0.001% * 0.4642% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 LYS+ 20 17.11 +/- 0.45 0.000% * 0.1742% (0.27 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 20 61.34 +/-11.81 0.000% * 0.3195% (0.49 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.349, support = 5.86, residual support = 169.4: O T HD3 LYS+ 20 - HB3 LYS+ 20 2.81 +/- 0.46 65.280% * 75.1817% (0.36 6.41 190.92) = 86.715% kept HG12 ILE 9 - HB3 LYS+ 20 3.21 +/- 0.57 34.377% * 21.8678% (0.30 2.25 28.63) = 13.282% kept QD LYS+ 21 - HB3 LYS+ 20 7.12 +/- 0.32 0.311% * 0.5504% (0.84 0.02 123.28) = 0.003% QD LYS+ 32 - HB3 LYS+ 20 11.53 +/- 0.42 0.014% * 0.4567% (0.70 0.02 0.02) = 0.000% HG LEU 61 - HB3 LYS+ 20 13.07 +/- 0.35 0.007% * 0.2345% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.52 +/- 0.34 0.003% * 0.4336% (0.66 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB3 LYS+ 20 16.26 +/- 0.38 0.002% * 0.4359% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LYS+ 20 15.37 +/- 0.55 0.003% * 0.1760% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 20 14.94 +/- 0.56 0.004% * 0.1129% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LYS+ 20 60.63 +/-11.51 0.000% * 0.5504% (0.84 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1417 (0.86, 1.35, 38.31 ppm): 13 chemical-shift based assignments, quality = 0.595, support = 3.37, residual support = 28.6: QD1 ILE 9 - HB2 LYS+ 20 2.04 +/- 0.44 94.442% * 94.1279% (0.60 3.37 28.63) = 99.971% kept QG2 ILE 9 - HB2 LYS+ 20 4.17 +/- 0.32 4.632% * 0.4607% (0.49 0.02 28.63) = 0.024% T QD1 LEU 7 - HB2 LYS+ 20 5.38 +/- 0.45 0.364% * 0.6516% (0.69 0.02 17.22) = 0.003% QG2 ILE 79 - HB2 LYS+ 20 5.42 +/- 0.39 0.398% * 0.2262% (0.24 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LYS+ 20 7.51 +/- 0.63 0.065% * 0.7853% (0.84 0.02 0.02) = 0.001% T QD1 LEU 68 - HB2 LYS+ 20 7.76 +/- 0.33 0.045% * 0.7512% (0.80 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LYS+ 20 8.84 +/- 0.36 0.035% * 0.6189% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LYS+ 20 11.32 +/- 0.40 0.005% * 0.7853% (0.84 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 20 10.34 +/- 0.43 0.009% * 0.4281% (0.46 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LYS+ 20 13.55 +/- 0.34 0.002% * 0.2512% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 20 15.64 +/- 0.30 0.001% * 0.4936% (0.53 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 20 15.80 +/- 0.38 0.001% * 0.1425% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LYS+ 20 46.69 +/- 9.06 0.000% * 0.2776% (0.30 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.264, support = 6.97, residual support = 190.9: O HB2 LYS+ 20 - HA LYS+ 20 2.96 +/- 0.04 70.712% * 39.7001% (0.23 7.11 190.92) = 67.783% kept O HG2 LYS+ 20 - HA LYS+ 20 3.56 +/- 0.04 23.456% * 56.8674% (0.34 6.69 190.92) = 32.207% kept HB3 LYS+ 21 - HA LYS+ 20 4.68 +/- 0.43 5.305% * 0.0691% (0.14 0.02 123.28) = 0.009% HG3 ARG+ 47 - HA ASP- 93 8.06 +/- 1.22 0.348% * 0.1011% (0.20 0.02 0.02) = 0.001% HB3 LEU 28 - HA ASP- 93 9.26 +/- 0.72 0.086% * 0.2205% (0.45 0.02 0.02) = 0.000% HB3 LEU 35 - HA LYS+ 20 10.44 +/- 0.32 0.038% * 0.1742% (0.35 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 93 13.21 +/- 0.67 0.009% * 0.3440% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 10.94 +/- 0.33 0.028% * 0.0599% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 93 16.07 +/- 0.75 0.003% * 0.1931% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 15.21 +/- 0.74 0.004% * 0.1183% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 93 18.20 +/- 0.69 0.001% * 0.3509% (0.71 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 15.36 +/- 0.75 0.004% * 0.1117% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 93 19.87 +/- 0.63 0.001% * 0.3357% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 20 18.09 +/- 0.45 0.001% * 0.1777% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 20 17.17 +/- 0.23 0.002% * 0.0978% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 93 19.82 +/- 0.62 0.001% * 0.2205% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 20 18.52 +/- 0.61 0.001% * 0.0512% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA ASP- 93 24.04 +/- 0.50 0.000% * 0.1365% (0.28 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 38.52 +/- 8.72 0.000% * 0.0512% (0.10 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 37.69 +/- 5.41 0.000% * 0.1011% (0.20 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 66.54 +/- 9.94 0.000% * 0.3440% (0.70 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 20 65.80 +/-12.26 0.000% * 0.1742% (0.35 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.305, support = 7.16, residual support = 190.9: O T HG3 LYS+ 20 - HA LYS+ 20 2.49 +/- 0.07 62.463% * 41.0081% (0.26 7.30 190.92) = 54.996% kept O T HB3 LYS+ 20 - HA LYS+ 20 2.71 +/- 0.07 37.445% * 55.9782% (0.36 6.98 190.92) = 45.004% kept HG3 LYS+ 32 - HA ASP- 93 9.02 +/- 0.50 0.029% * 0.1102% (0.25 0.02 0.02) = 0.000% T QG2 THR 11 - HA LYS+ 20 9.25 +/- 0.18 0.024% * 0.0926% (0.21 0.02 0.02) = 0.000% QG2 THR 14 - HA LYS+ 20 10.86 +/- 0.94 0.010% * 0.1419% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 10.94 +/- 0.33 0.009% * 0.1450% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LYS+ 20 11.40 +/- 0.62 0.007% * 0.1250% (0.28 0.02 0.02) = 0.000% HB3 LEU 68 - HA LYS+ 20 12.55 +/- 0.31 0.004% * 0.1250% (0.28 0.02 0.02) = 0.000% QG2 THR 2 - HA LYS+ 20 14.07 +/- 1.36 0.002% * 0.1467% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 15.21 +/- 0.74 0.001% * 0.2863% (0.65 0.02 0.02) = 0.000% T QG2 THR 11 - HA ASP- 93 14.31 +/- 0.71 0.002% * 0.1829% (0.42 0.02 0.02) = 0.000% T QG2 THR 14 - HA ASP- 93 17.02 +/- 1.30 0.001% * 0.2802% (0.64 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 17.27 +/- 0.77 0.001% * 0.2469% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 13.99 +/- 0.30 0.002% * 0.0558% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ASP- 93 18.41 +/- 1.12 0.000% * 0.2469% (0.56 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ASP- 93 19.70 +/- 0.55 0.000% * 0.3167% (0.72 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA ASP- 93 21.49 +/- 0.63 0.000% * 0.2219% (0.50 0.02 0.02) = 0.000% T QG2 THR 2 - HA ASP- 93 24.00 +/- 1.11 0.000% * 0.2897% (0.66 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1420 (1.76, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.14, support = 6.93, residual support = 190.9: T HD2 LYS+ 20 - HA LYS+ 20 2.10 +/- 0.09 99.934% * 87.5418% (0.14 6.93 190.92) = 99.999% kept HB2 LEU 61 - HA ASP- 93 8.38 +/- 0.80 0.029% * 0.7530% (0.42 0.02 0.02) = 0.000% QD1 LEU 71 - HA ASP- 93 10.63 +/- 0.47 0.006% * 1.3036% (0.72 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LYS+ 20 9.86 +/- 0.85 0.013% * 0.4890% (0.27 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 20 10.55 +/- 0.28 0.007% * 0.6371% (0.35 0.02 0.02) = 0.000% HB3 LEU 71 - HA ASP- 93 12.65 +/- 0.69 0.002% * 1.0164% (0.56 0.02 0.02) = 0.000% QD1 LEU 71 - HA LYS+ 20 12.53 +/- 0.18 0.002% * 0.6601% (0.36 0.02 0.02) = 0.000% HB2 LEU 37 - HA LYS+ 20 11.70 +/- 0.65 0.004% * 0.3543% (0.20 0.02 0.02) = 0.000% QB ARG+ 78 - HA ASP- 93 17.39 +/- 0.72 0.000% * 1.2581% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA ASP- 93 14.87 +/- 0.66 0.001% * 0.4537% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ASP- 93 17.08 +/- 0.87 0.000% * 0.9658% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 20 16.13 +/- 0.20 0.001% * 0.5147% (0.28 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 20 16.42 +/- 0.23 0.000% * 0.3813% (0.21 0.02 0.02) = 0.000% HB2 LEU 37 - HA ASP- 93 19.04 +/- 0.74 0.000% * 0.6997% (0.39 0.02 0.02) = 0.000% QB GLU- 3 - HA LYS+ 20 14.30 +/- 0.29 0.001% * 0.1039% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 20 - HA ASP- 93 21.81 +/- 0.67 0.000% * 0.4992% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 20.64 +/- 0.21 0.000% * 0.2297% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 20 38.24 +/- 8.77 0.000% * 0.6499% (0.36 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 22.44 +/- 0.58 0.000% * 0.2052% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HA ASP- 93 37.43 +/- 5.20 0.000% * 1.2835% (0.71 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.57, residual support = 47.8: T QE TYR 22 - HB2 LYS+ 20 2.86 +/- 0.33 100.000% *100.0000% (0.72 5.57 47.81) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 10.0, residual support = 123.3: HN LYS+ 21 - HB2 LYS+ 20 4.36 +/- 0.09 100.000% *100.0000% (0.84 10.00 123.28) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 8.95, residual support = 190.9: O HN LYS+ 20 - HB2 LYS+ 20 2.85 +/- 0.05 99.947% * 99.8069% (0.84 8.95 190.92) = 100.000% kept HN LYS+ 32 - HB2 LYS+ 20 10.07 +/- 0.34 0.053% * 0.1931% (0.72 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.66, residual support = 47.8: T QE TYR 22 - HB3 LYS+ 20 2.28 +/- 0.30 100.000% *100.0000% (0.73 6.66 47.81) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 10.0, residual support = 123.3: HN LYS+ 21 - HB3 LYS+ 20 3.26 +/- 0.15 100.000% *100.0000% (0.87 10.00 123.28) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 8.59, residual support = 190.9: O HN LYS+ 20 - HB3 LYS+ 20 3.71 +/- 0.07 99.610% * 99.7990% (0.84 8.59 190.92) = 99.999% kept HN LYS+ 32 - HB3 LYS+ 20 9.38 +/- 0.20 0.390% * 0.2010% (0.73 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 7.89, residual support = 177.5: HN LYS+ 20 - HG2 LYS+ 20 4.81 +/- 0.18 72.417% * 58.7577% (0.35 8.58 190.92) = 80.111% kept HN LYS+ 20 - QG LYS+ 21 5.91 +/- 0.69 26.062% * 40.5276% (0.41 5.10 123.28) = 19.886% kept HN LYS+ 32 - HG2 LYS+ 20 9.86 +/- 0.32 0.952% * 0.1185% (0.30 0.02 0.02) = 0.002% HN LYS+ 32 - QG LYS+ 21 11.92 +/- 0.49 0.321% * 0.1376% (0.35 0.02 0.02) = 0.001% HN LYS+ 32 - QG LYS+ 92 14.28 +/- 1.05 0.116% * 0.1665% (0.43 0.02 0.02) = 0.000% HN LYS+ 32 - QG LYS+ 99 15.40 +/- 2.62 0.121% * 0.0463% (0.12 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 92 22.90 +/- 1.43 0.006% * 0.1923% (0.49 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 99 25.17 +/- 3.09 0.005% * 0.0535% (0.14 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.01 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.412, support = 8.57, residual support = 117.3: HN LYS+ 21 - QG LYS+ 21 3.85 +/- 0.12 82.019% * 51.2470% (0.42 8.42 116.07) = 82.802% kept HN LYS+ 21 - HG2 LYS+ 20 4.98 +/- 0.20 17.977% * 48.5648% (0.36 9.26 123.28) = 17.198% kept HN LYS+ 21 - QG LYS+ 92 23.78 +/- 1.25 0.002% * 0.1472% (0.51 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 99 23.40 +/- 3.28 0.002% * 0.0410% (0.14 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 8.99, residual support = 123.3: HN LYS+ 21 - HG3 LYS+ 20 4.44 +/- 0.13 100.000% *100.0000% (0.78 8.99 123.28) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 9.18, residual support = 190.9: HN LYS+ 20 - HG3 LYS+ 20 3.93 +/- 0.24 99.828% * 99.7896% (0.81 9.18 190.92) = 100.000% kept HN LYS+ 32 - HG3 LYS+ 20 11.50 +/- 0.29 0.172% * 0.2104% (0.78 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 6.93, residual support = 190.9: T HA LYS+ 20 - HD2 LYS+ 20 2.10 +/- 0.09 99.990% * 89.1819% (0.15 6.93 190.92) = 100.000% kept HA PRO 23 - HD2 LYS+ 20 10.51 +/- 0.47 0.007% * 0.5693% (0.34 0.02 0.02) = 0.000% HB THR 11 - HD2 LYS+ 20 13.23 +/- 0.34 0.002% * 1.4476% (0.86 0.02 0.02) = 0.000% HA THR 14 - HD2 LYS+ 20 16.24 +/- 0.57 0.000% * 1.6106% (0.96 0.02 0.02) = 0.000% HA THR 41 - HD2 LYS+ 20 17.02 +/- 0.46 0.000% * 0.7482% (0.45 0.02 0.02) = 0.000% HA THR 62 - HD2 LYS+ 20 18.73 +/- 0.84 0.000% * 1.1464% (0.68 0.02 0.02) = 0.000% HA ALA 13 - HD2 LYS+ 20 18.08 +/- 0.42 0.000% * 0.6263% (0.37 0.02 0.02) = 0.000% HA MET 96 - HD2 LYS+ 20 22.53 +/- 2.20 0.000% * 1.6652% (0.99 0.02 0.02) = 0.000% T HA ASP- 93 - HD2 LYS+ 20 21.81 +/- 0.67 0.000% * 1.6106% (0.96 0.02 0.02) = 0.000% HA ASP- 90 - HD2 LYS+ 20 23.63 +/- 0.92 0.000% * 1.3940% (0.83 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 6.3, residual support = 190.9: HA LYS+ 20 - HD3 LYS+ 20 3.27 +/- 0.31 99.833% * 93.5017% (0.31 6.30 190.92) = 99.999% kept HA PRO 23 - HD3 LYS+ 20 10.87 +/- 0.60 0.088% * 0.5441% (0.56 0.02 0.02) = 0.001% HB THR 11 - HD3 LYS+ 20 12.44 +/- 0.50 0.040% * 0.9525% (0.99 0.02 0.02) = 0.000% HA THR 14 - HD3 LYS+ 20 15.77 +/- 0.69 0.009% * 0.7695% (0.80 0.02 0.02) = 0.000% HA THR 41 - HD3 LYS+ 20 15.80 +/- 0.68 0.010% * 0.6601% (0.68 0.02 0.02) = 0.000% HA THR 62 - HD3 LYS+ 20 17.87 +/- 1.01 0.005% * 0.4308% (0.45 0.02 0.02) = 0.000% HA ASP- 93 - HD3 LYS+ 20 20.81 +/- 0.73 0.002% * 0.9525% (0.99 0.02 0.02) = 0.000% HA MET 96 - HD3 LYS+ 20 21.49 +/- 2.27 0.002% * 0.9090% (0.94 0.02 0.02) = 0.000% HA SER 45 - HD3 LYS+ 20 18.42 +/- 0.67 0.004% * 0.2672% (0.28 0.02 0.02) = 0.000% HA ALA 13 - HD3 LYS+ 20 17.34 +/- 0.56 0.005% * 0.1902% (0.20 0.02 0.02) = 0.000% HA ASP- 90 - HD3 LYS+ 20 22.62 +/- 0.95 0.001% * 0.5829% (0.60 0.02 0.02) = 0.000% HA PHE 91 - HD3 LYS+ 20 22.74 +/- 1.53 0.001% * 0.2396% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HD3 LYS+ 20 17.31 +/- 0.95 15.943% * 50.2459% (0.98 0.02 0.02) = 54.646% kept HE3 LYS+ 33 - HD3 LYS+ 20 13.09 +/- 0.79 81.780% * 6.9374% (0.13 0.02 0.02) = 38.703% kept HB3 TYR 100 - HD3 LYS+ 20 25.21 +/- 3.88 2.277% * 42.8167% (0.83 0.02 0.02) = 6.652% kept Distance limit 3.22 A violated in 20 structures by 9.43 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 5.3, residual support = 190.9: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 99.914% * 98.4706% (0.98 5.30 190.92) = 100.000% kept HD2 LYS+ 34 - HD3 LYS+ 20 6.92 +/- 1.05 0.083% * 0.0513% (0.13 0.02 0.02) = 0.000% QD1 LEU 71 - HD3 LYS+ 20 11.98 +/- 0.59 0.001% * 0.1423% (0.37 0.02 0.02) = 0.000% QB ARG+ 78 - HD3 LYS+ 20 12.11 +/- 0.40 0.001% * 0.1170% (0.31 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 14.88 +/- 0.62 0.000% * 0.2897% (0.76 0.02 0.02) = 0.000% T HB2 LEU 61 - HD3 LYS+ 20 15.72 +/- 0.78 0.000% * 0.3757% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 19.88 +/- 0.77 0.000% * 0.3658% (0.96 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 15.90 +/- 0.73 0.000% * 0.0585% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 36.21 +/- 8.54 0.000% * 0.1293% (0.34 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.30, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 4.93, residual support = 190.9: O HG2 LYS+ 20 - HD3 LYS+ 20 2.51 +/- 0.16 99.074% * 90.7765% (0.25 4.93 190.92) = 99.988% kept HB3 LYS+ 21 - HD3 LYS+ 20 6.29 +/- 0.46 0.536% * 1.1829% (0.80 0.02 123.28) = 0.007% QG LYS+ 21 - HD3 LYS+ 20 6.91 +/- 0.47 0.291% * 1.2339% (0.83 0.02 123.28) = 0.004% HB3 LEU 31 - HD3 LYS+ 20 8.85 +/- 0.84 0.058% * 1.0147% (0.68 0.02 0.02) = 0.001% HG12 ILE 48 - HD3 LYS+ 20 12.54 +/- 1.05 0.007% * 1.4772% (1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HD3 LYS+ 20 10.43 +/- 0.68 0.021% * 0.5039% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 11.51 +/- 0.47 0.012% * 0.5932% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 LYS+ 20 18.12 +/- 0.54 0.001% * 0.5367% (0.36 0.02 0.02) = 0.000% QG LYS+ 92 - HD3 LYS+ 20 22.38 +/- 1.12 0.000% * 1.4740% (0.99 0.02 0.02) = 0.000% QG LYS+ 99 - HD3 LYS+ 20 21.77 +/- 3.53 0.000% * 0.5039% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 58 - HD3 LYS+ 20 19.34 +/- 0.60 0.001% * 0.2923% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HD3 LYS+ 20 49.29 +/-10.12 0.000% * 0.4107% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.67, support = 6.46, residual support = 190.9: O T HB3 LYS+ 20 - HD3 LYS+ 20 2.81 +/- 0.46 58.162% * 77.5001% (0.76 6.41 190.92) = 83.746% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.88 +/- 0.31 41.801% * 20.9294% (0.20 6.69 190.92) = 16.254% kept QG2 THR 14 - HD3 LYS+ 20 10.64 +/- 0.93 0.015% * 0.2920% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 11.51 +/- 0.47 0.009% * 0.2706% (0.85 0.02 0.02) = 0.000% HB3 LEU 68 - HD3 LYS+ 20 12.73 +/- 0.73 0.005% * 0.3100% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 78 - HD3 LYS+ 20 12.77 +/- 0.78 0.005% * 0.3100% (0.98 0.02 0.02) = 0.000% QG2 THR 2 - HD3 LYS+ 20 14.73 +/- 1.22 0.002% * 0.2837% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 74 - HD3 LYS+ 20 18.12 +/- 0.89 0.001% * 0.0554% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 37.80 +/- 9.48 0.000% * 0.0488% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.79, 1.12, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 6.98, residual support = 190.9: O HD2 LYS+ 20 - HB3 LYS+ 20 2.74 +/- 0.26 99.973% * 99.0057% (0.60 6.98 190.92) = 100.000% kept QB GLU- 3 - HB3 LYS+ 20 13.85 +/- 0.37 0.007% * 0.3906% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 LYS+ 20 13.88 +/- 0.22 0.007% * 0.2010% (0.42 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LYS+ 20 12.80 +/- 0.45 0.012% * 0.1029% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 20 18.49 +/- 0.24 0.001% * 0.2998% (0.63 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 9.6, residual support = 123.3: HN LYS+ 21 - HD2 LYS+ 20 2.62 +/- 0.37 100.000% *100.0000% (0.92 9.60 123.28) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.26, residual support = 123.3: HN LYS+ 21 - HD3 LYS+ 20 3.76 +/- 0.46 100.000% *100.0000% (0.92 8.26 123.28) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 6.46, residual support = 44.3: HA ASP- 6 - HA LYS+ 21 2.53 +/- 0.12 99.678% * 99.2460% (0.67 6.46 44.28) = 99.999% kept HA GLU- 19 - HA LYS+ 21 6.65 +/- 0.09 0.318% * 0.3703% (0.81 0.02 4.56) = 0.001% HA ILE 48 - HA LYS+ 21 13.66 +/- 0.25 0.004% * 0.3837% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.48, 5.38, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.811, support = 5.26, residual support = 116.1: O T HB2 LYS+ 21 - HA LYS+ 21 2.57 +/- 0.26 99.590% * 98.6781% (0.81 5.26 116.07) = 99.999% kept HG12 ILE 9 - HA LYS+ 21 7.13 +/- 0.55 0.280% * 0.1893% (0.41 0.02 0.94) = 0.001% HG12 ILE 79 - HA LYS+ 21 8.19 +/- 0.37 0.121% * 0.1893% (0.41 0.02 0.02) = 0.000% QG LYS+ 33 - HA LYS+ 21 13.63 +/- 0.19 0.005% * 0.3113% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.22 +/- 0.24 0.003% * 0.3650% (0.79 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA LYS+ 21 17.88 +/- 0.44 0.001% * 0.2671% (0.58 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.29, 5.38, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.75, support = 5.36, residual support = 116.1: O T QG LYS+ 21 - HA LYS+ 21 2.48 +/- 0.19 70.394% * 61.2581% (0.81 5.39 116.07) = 79.565% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.90 +/- 0.22 29.489% * 37.5567% (0.51 5.26 116.07) = 20.435% kept HB3 LEU 31 - HA LYS+ 21 8.56 +/- 0.55 0.048% * 0.2043% (0.73 0.02 0.02) = 0.000% HG13 ILE 79 - HA LYS+ 21 8.15 +/- 0.47 0.060% * 0.1239% (0.44 0.02 0.02) = 0.000% HG12 ILE 48 - HA LYS+ 21 13.72 +/- 0.74 0.003% * 0.2228% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.20 +/- 0.25 0.005% * 0.0976% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.22 +/- 0.24 0.001% * 0.0798% (0.28 0.02 0.02) = 0.000% T QG LYS+ 92 - HA LYS+ 21 23.24 +/- 1.37 0.000% * 0.2273% (0.81 0.02 0.02) = 0.000% T QG LYS+ 99 - HA LYS+ 21 23.75 +/- 3.29 0.000% * 0.1239% (0.44 0.02 0.02) = 0.000% QB ALA 116 - HA LYS+ 21 51.22 +/-10.40 0.000% * 0.1056% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.64, 5.38, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 4.97, residual support = 57.2: T QG1 VAL 4 - HA LYS+ 21 3.76 +/- 0.15 97.980% * 99.2735% (0.82 4.97 57.17) = 99.996% kept QB ALA 24 - HA LYS+ 21 8.34 +/- 0.11 0.836% * 0.3113% (0.64 0.02 0.02) = 0.003% QD1 LEU 31 - HA LYS+ 21 8.31 +/- 0.40 0.923% * 0.1389% (0.29 0.02 0.02) = 0.001% QD1 ILE 48 - HA LYS+ 21 10.90 +/- 0.35 0.172% * 0.1983% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.20 +/- 0.25 0.087% * 0.0779% (0.16 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.31, 1.48, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.717, support = 4.11, residual support = 116.1: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 83.990% * 56.4814% (0.76 3.97 116.07) = 87.541% kept O QG LYS+ 21 - HB2 LYS+ 21 2.31 +/- 0.06 15.992% * 42.2196% (0.44 5.14 116.07) = 12.459% kept HG2 LYS+ 20 - HB2 LYS+ 21 7.59 +/- 0.39 0.014% * 0.1414% (0.38 0.02 123.28) = 0.000% HB3 LEU 31 - HB2 LYS+ 21 10.69 +/- 0.51 0.002% * 0.1194% (0.32 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 10.57 +/- 0.50 0.002% * 0.0448% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 13.47 +/- 0.35 0.000% * 0.1114% (0.30 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 15.95 +/- 0.70 0.000% * 0.2605% (0.69 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 13.65 +/- 0.31 0.000% * 0.0448% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 21 17.49 +/- 0.56 0.000% * 0.1158% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 17.96 +/- 0.70 0.000% * 0.1194% (0.32 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 25.31 +/- 1.34 0.000% * 0.2519% (0.67 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 24.97 +/- 3.63 0.000% * 0.0448% (0.12 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 66.09 +/-12.74 0.000% * 0.0448% (0.12 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.64, 1.48, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 4.93, residual support = 57.2: T QG1 VAL 4 - HB2 LYS+ 21 3.91 +/- 0.08 99.023% * 99.2668% (0.76 4.93 57.17) = 99.998% kept QB ALA 24 - HB2 LYS+ 21 9.45 +/- 0.26 0.504% * 0.3142% (0.59 0.02 0.02) = 0.002% QD1 LEU 31 - HB2 LYS+ 21 10.21 +/- 0.40 0.325% * 0.1402% (0.26 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 LYS+ 21 12.68 +/- 0.36 0.087% * 0.2001% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 13.47 +/- 0.35 0.060% * 0.0787% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 1446 (0.65, 1.31, 34.75 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 6.26, residual support = 57.2: T QG1 VAL 4 - HB3 LYS+ 21 3.45 +/- 0.57 99.707% * 97.9782% (0.25 6.26 57.17) = 99.998% kept QD1 LEU 31 - HB3 LYS+ 21 10.10 +/- 0.39 0.207% * 0.8997% (0.72 0.02 0.02) = 0.002% T QD1 ILE 48 - HB3 LYS+ 21 12.69 +/- 0.39 0.054% * 0.9158% (0.73 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LYS+ 21 14.02 +/- 0.44 0.032% * 0.2063% (0.16 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.03 A, kept. Peak 1447 (1.48, 1.31, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.97, residual support = 116.1: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 99.990% * 98.5096% (0.72 3.97 116.07) = 100.000% kept HG12 ILE 9 - HB3 LYS+ 21 8.59 +/- 0.58 0.008% * 0.1393% (0.20 0.02 0.94) = 0.000% HG12 ILE 79 - HB3 LYS+ 21 10.83 +/- 0.47 0.002% * 0.3637% (0.53 0.02 0.02) = 0.000% QG LYS+ 33 - HB3 LYS+ 21 14.12 +/- 0.29 0.000% * 0.2836% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 18.02 +/- 0.45 0.000% * 0.4792% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 20.20 +/- 0.41 0.000% * 0.2246% (0.33 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB3 LYS+ 21 22.72 +/- 0.84 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.04 A violated in 20 structures by 17.68 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.512, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB2 LYS+ 21 22.63 +/- 0.90 17.470% * 48.5742% (0.74 0.02 0.02) = 50.252% kept HE3 LYS+ 33 - HB2 LYS+ 21 17.62 +/- 0.52 76.982% * 7.7660% (0.12 0.02 0.02) = 35.403% kept HB3 TYR 100 - HB2 LYS+ 21 28.94 +/- 4.16 5.548% * 43.6597% (0.67 0.02 0.02) = 14.345% kept Distance limit 4.50 A violated in 20 structures by 12.36 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 7.03, residual support = 44.3: HA ASP- 6 - HB2 LYS+ 21 3.76 +/- 0.74 96.955% * 99.6303% (0.76 7.03 44.28) = 99.995% kept HA GLU- 19 - HB2 LYS+ 21 7.04 +/- 0.34 3.019% * 0.1619% (0.44 0.02 4.56) = 0.005% HA ILE 48 - HB2 LYS+ 21 15.92 +/- 0.28 0.026% * 0.2077% (0.56 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.26, residual support = 116.1: O T HA LYS+ 21 - HB2 LYS+ 21 2.57 +/- 0.26 99.775% * 99.7044% (0.76 5.26 116.07) = 99.999% kept HA TYR 5 - HB2 LYS+ 21 7.11 +/- 0.60 0.225% * 0.2956% (0.59 0.02 4.50) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 4.5, residual support = 44.3: HA ASP- 6 - HB3 LYS+ 21 4.53 +/- 0.46 96.077% * 99.4237% (0.72 4.50 44.28) = 99.990% kept HA GLU- 19 - HB3 LYS+ 21 7.88 +/- 0.54 3.870% * 0.2525% (0.41 0.02 4.56) = 0.010% T HA ILE 48 - HB3 LYS+ 21 16.08 +/- 0.24 0.053% * 0.3238% (0.53 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.585, support = 5.26, residual support = 116.1: O T HA LYS+ 21 - HB3 LYS+ 21 2.90 +/- 0.22 99.616% * 99.8681% (0.58 5.26 116.07) = 99.999% kept HA TYR 5 - HB3 LYS+ 21 7.35 +/- 0.45 0.384% * 0.1319% (0.20 0.02 4.50) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) kept QG LYS+ 99 - QG LYS+ 99 (0.38) kept Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 5.39, residual support = 116.1: O T HA LYS+ 21 - QG LYS+ 21 2.48 +/- 0.19 97.381% * 98.9508% (0.68 5.39 116.07) = 99.995% kept HA TYR 5 - QG LYS+ 21 4.70 +/- 0.36 2.619% * 0.1971% (0.37 0.02 4.50) = 0.005% T HA LYS+ 21 - QG LYS+ 99 23.75 +/- 3.29 0.000% * 0.2939% (0.55 0.02 0.02) = 0.000% T HA LYS+ 21 - QG LYS+ 92 23.24 +/- 1.37 0.000% * 0.2606% (0.48 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 99 25.04 +/- 3.52 0.000% * 0.1578% (0.29 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 92 23.85 +/- 1.58 0.000% * 0.1399% (0.26 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 8.05, residual support = 44.3: HA ASP- 6 - QG LYS+ 21 2.80 +/- 0.32 99.707% * 98.1294% (0.56 8.05 44.28) = 99.999% kept HA GLU- 19 - QG LYS+ 21 7.66 +/- 0.72 0.254% * 0.2939% (0.67 0.02 4.56) = 0.001% T HA ILE 48 - QG LYS+ 92 11.79 +/- 1.40 0.030% * 0.2161% (0.49 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 21 14.20 +/- 0.24 0.007% * 0.3045% (0.70 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 99 19.71 +/- 2.54 0.001% * 0.2438% (0.56 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 92 23.50 +/- 1.55 0.000% * 0.2086% (0.48 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 99 25.28 +/- 3.25 0.000% * 0.1952% (0.45 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 92 23.79 +/- 1.53 0.000% * 0.1731% (0.40 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 99 26.61 +/- 3.08 0.000% * 0.2353% (0.54 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 1.45, residual support = 6.44: HB3 TYR 100 - QG LYS+ 99 2.77 +/- 0.34 99.863% * 92.1659% (0.48 1.45 6.44) = 99.999% kept HE3 LYS+ 33 - QG LYS+ 99 11.93 +/- 2.94 0.112% * 0.2254% (0.09 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 92 13.76 +/- 0.88 0.009% * 1.2500% (0.48 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 99 20.90 +/- 4.41 0.003% * 1.4100% (0.54 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 92 19.98 +/- 2.83 0.002% * 1.1235% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 92 14.51 +/- 1.00 0.006% * 0.1998% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 21 15.48 +/- 0.69 0.004% * 0.2815% (0.11 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 20.88 +/- 0.79 0.001% * 1.7610% (0.67 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 25.28 +/- 3.55 0.000% * 1.5828% (0.60 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 30 chemical-shift based assignments, quality = 0.668, support = 3.76, residual support = 116.1: O QG LYS+ 21 - QD LYS+ 21 2.08 +/- 0.02 59.820% * 53.5277% (0.76 3.47 116.07) = 66.483% kept O HB3 LYS+ 21 - QD LYS+ 21 2.25 +/- 0.13 38.435% * 41.9970% (0.48 4.34 116.07) = 33.514% kept HG12 ILE 48 - QD LYS+ 32 4.00 +/- 0.36 1.537% * 0.0852% (0.21 0.02 10.03) = 0.003% HB3 LEU 31 - QD LYS+ 32 6.65 +/- 0.82 0.136% * 0.0782% (0.19 0.02 148.89) = 0.000% QB ALA 116 - QD LYS+ 118 7.12 +/- 0.46 0.046% * 0.1543% (0.38 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 21 10.30 +/- 0.78 0.004% * 0.2770% (0.69 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 21 10.86 +/- 0.90 0.004% * 0.1680% (0.42 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 32 10.60 +/- 0.89 0.004% * 0.0870% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 11.93 +/- 2.28 0.004% * 0.0474% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 10.33 +/- 0.53 0.004% * 0.0474% (0.12 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 21 15.59 +/- 0.64 0.000% * 0.3020% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 13.88 +/- 0.44 0.001% * 0.1324% (0.33 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 13.56 +/- 0.69 0.001% * 0.0870% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 11.95 +/- 0.44 0.002% * 0.0374% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 21 16.78 +/- 0.79 0.000% * 0.1082% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 15.20 +/- 0.51 0.000% * 0.0547% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 32 14.24 +/- 0.61 0.001% * 0.0305% (0.08 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 21 22.40 +/- 3.11 0.000% * 0.1680% (0.42 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 21 23.69 +/- 1.47 0.000% * 0.3081% (0.76 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 45.11 +/- 9.67 0.000% * 0.1431% (0.35 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 118 54.49 +/-11.12 0.000% * 0.3322% (0.82 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 46.18 +/- 4.42 0.000% * 0.1811% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 54.69 +/-10.55 0.000% * 0.1427% (0.35 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 57.02 +/- 8.30 0.000% * 0.3322% (0.82 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 59.70 +/-10.13 0.000% * 0.2986% (0.74 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 61.17 +/- 9.64 0.000% * 0.3256% (0.81 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 43.29 +/- 6.61 0.000% * 0.0404% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 118 60.70 +/-12.27 0.000% * 0.2088% (0.52 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 63.28 +/-11.19 0.000% * 0.1811% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 118 67.41 +/-11.57 0.000% * 0.1167% (0.29 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1459 (0.65, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 7.63, residual support = 57.2: T QG1 VAL 4 - QD LYS+ 21 1.97 +/- 0.20 98.250% * 95.8292% (0.27 7.63 57.17) = 99.996% kept QD1 ILE 48 - QD LYS+ 32 4.49 +/- 0.33 0.911% * 0.2074% (0.22 0.02 10.03) = 0.002% QD1 LEU 31 - QD LYS+ 32 4.62 +/- 0.56 0.826% * 0.2037% (0.22 0.02 148.89) = 0.002% QD1 LEU 31 - QD LYS+ 21 10.16 +/- 0.51 0.006% * 0.7219% (0.78 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 21 12.67 +/- 0.56 0.002% * 0.7348% (0.79 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 13.88 +/- 0.44 0.001% * 0.1655% (0.18 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 32 12.54 +/- 0.46 0.002% * 0.0709% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 11.95 +/- 0.44 0.002% * 0.0467% (0.05 0.02 0.02) = 0.000% QD1 LEU 31 - QD LYS+ 118 50.69 +/- 8.39 0.000% * 0.7783% (0.84 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 118 51.08 +/- 8.40 0.000% * 0.7923% (0.85 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 118 50.47 +/-10.17 0.000% * 0.2708% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 54.69 +/-10.55 0.000% * 0.1784% (0.19 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.0688, support = 0.02, residual support = 48.3: HE3 LYS+ 33 - QD LYS+ 32 3.12 +/- 0.17 99.930% * 1.5516% (0.07 0.02 48.35) = 99.791% kept HB2 ASP- 83 - QD LYS+ 32 11.56 +/- 0.52 0.041% * 4.0253% (0.18 0.02 0.02) = 0.107% HB3 TYR 100 - QD LYS+ 32 14.70 +/- 2.31 0.021% * 4.9825% (0.22 0.02 0.02) = 0.068% HE3 LYS+ 33 - QD LYS+ 21 16.56 +/- 0.41 0.005% * 5.4974% (0.24 0.02 0.02) = 0.017% HB2 ASP- 83 - QD LYS+ 21 22.18 +/- 0.71 0.001% * 14.2621% (0.63 0.02 0.02) = 0.008% HB3 TYR 100 - QD LYS+ 21 25.92 +/- 3.61 0.000% * 17.6536% (0.78 0.02 0.02) = 0.005% HB2 ASP- 54 - QD LYS+ 21 20.93 +/- 0.85 0.001% * 4.9522% (0.22 0.02 0.02) = 0.004% HB2 ASP- 54 - QD LYS+ 32 22.74 +/- 0.75 0.001% * 1.3977% (0.06 0.02 0.02) = 0.001% HB3 TYR 100 - QD LYS+ 118 50.45 +/- 4.17 0.000% * 19.0338% (0.85 0.02 0.02) = 0.000% HB2 ASP- 83 - QD LYS+ 118 61.80 +/-11.55 0.000% * 15.3772% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD LYS+ 118 56.95 +/- 8.37 0.000% * 5.9272% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 118 73.03 +/-13.34 0.000% * 5.3394% (0.24 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 10 structures by 0.31 A, eliminated. Peak unassigned. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 6.76, residual support = 44.3: HA ASP- 6 - QD LYS+ 21 4.47 +/- 0.81 89.648% * 98.7042% (0.78 6.76 44.28) = 99.990% kept HA ILE 48 - QD LYS+ 32 7.07 +/- 0.40 8.022% * 0.0604% (0.16 0.02 10.03) = 0.005% HA GLU- 19 - QD LYS+ 21 8.58 +/- 0.40 2.129% * 0.1668% (0.45 0.02 4.56) = 0.004% HA ILE 48 - QD LYS+ 21 15.86 +/- 0.67 0.053% * 0.2139% (0.57 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 32 15.09 +/- 0.51 0.079% * 0.0824% (0.22 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 32 15.43 +/- 0.50 0.068% * 0.0471% (0.13 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 118 62.79 +/-12.48 0.000% * 0.3148% (0.85 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 118 63.29 +/-12.94 0.000% * 0.1798% (0.48 0.02 0.02) = 0.000% HA ILE 48 - QD LYS+ 118 62.78 +/-10.38 0.000% * 0.2306% (0.62 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 4.6, residual support = 112.5: HA LYS+ 21 - QD LYS+ 21 3.94 +/- 0.57 91.652% * 72.5557% (0.78 4.68 116.07) = 96.793% kept HA TYR 5 - QD LYS+ 21 5.91 +/- 0.74 8.255% * 26.6933% (0.60 2.21 4.50) = 3.207% kept HA LYS+ 21 - QD LYS+ 32 13.77 +/- 0.54 0.064% * 0.0875% (0.22 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 32 15.63 +/- 0.57 0.029% * 0.0683% (0.17 0.02 0.02) = 0.000% HA LYS+ 21 - QD LYS+ 118 61.45 +/-12.06 0.000% * 0.3344% (0.84 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 118 63.11 +/-12.51 0.000% * 0.2607% (0.65 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 7.53, residual support = 116.1: HN LYS+ 21 - QD LYS+ 21 4.46 +/- 0.07 99.878% * 99.6399% (0.76 7.53 116.07) = 100.000% kept HN LYS+ 21 - QD LYS+ 32 13.70 +/- 0.46 0.122% * 0.0747% (0.22 0.02 0.02) = 0.000% HN LYS+ 21 - QD LYS+ 118 60.44 +/-11.99 0.000% * 0.2854% (0.82 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.05 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 8.42, residual support = 116.1: HN LYS+ 21 - QG LYS+ 21 3.85 +/- 0.12 99.995% * 99.6426% (0.53 8.42 116.07) = 100.000% kept HN LYS+ 21 - QG LYS+ 99 23.40 +/- 3.28 0.003% * 0.1894% (0.43 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 92 23.78 +/- 1.25 0.002% * 0.1679% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 6.65, residual support = 81.5: HN TYR 22 - QG LYS+ 21 2.64 +/- 0.52 97.962% * 99.4326% (0.70 6.65 81.51) = 99.999% kept HN GLU- 94 - QG LYS+ 92 6.27 +/- 0.80 2.027% * 0.0328% (0.08 0.02 0.02) = 0.001% HN GLU- 94 - QG LYS+ 99 14.48 +/- 1.44 0.009% * 0.0370% (0.09 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 99 22.50 +/- 3.36 0.001% * 0.2393% (0.56 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 92 22.51 +/- 1.39 0.001% * 0.2121% (0.49 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 21 20.88 +/- 0.60 0.001% * 0.0462% (0.11 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 8.18, residual support = 116.1: O HN LYS+ 21 - HB3 LYS+ 21 2.75 +/- 0.37 100.000% *100.0000% (0.70 8.18 116.07) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 8.19, residual support = 116.1: O HN LYS+ 21 - HB2 LYS+ 21 2.85 +/- 0.41 100.000% *100.0000% (0.76 8.19 116.07) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.93, residual support = 116.1: O HN LYS+ 21 - HA LYS+ 21 2.94 +/- 0.01 100.000% *100.0000% (0.64 8.93 116.07) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.76, residual support = 81.5: O HN TYR 22 - HA LYS+ 21 2.26 +/- 0.06 100.000% * 99.9542% (0.84 6.76 81.51) = 100.000% kept HN GLU- 94 - HA LYS+ 21 21.80 +/- 0.55 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 6.41, residual support = 81.5: HN TYR 22 - HB2 LYS+ 21 4.17 +/- 0.17 99.997% * 99.8927% (0.69 6.41 81.51) = 100.000% kept HN GLU- 94 - HB2 LYS+ 21 24.08 +/- 0.56 0.003% * 0.1073% (0.24 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.65, residual support = 81.5: HN TYR 22 - HB3 LYS+ 21 3.97 +/- 0.43 99.998% * 99.9535% (0.73 6.65 81.51) = 100.000% kept HN GLU- 94 - HB3 LYS+ 21 23.85 +/- 0.62 0.002% * 0.0465% (0.11 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.495, support = 2.87, residual support = 10.1: HN LYS+ 92 - QG LYS+ 92 2.71 +/- 0.77 97.075% * 92.1244% (0.49 2.87 10.09) = 99.989% kept HN PHE 91 - QG LYS+ 92 5.91 +/- 0.49 2.702% * 0.3126% (0.24 0.02 8.91) = 0.009% HN ASP- 44 - QG LYS+ 99 13.25 +/- 3.76 0.083% * 0.6051% (0.47 0.02 0.02) = 0.001% HN LEU 35 - QG LYS+ 21 11.72 +/- 0.37 0.036% * 0.5123% (0.39 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 92 12.83 +/- 1.04 0.022% * 0.5365% (0.41 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 99 18.88 +/- 2.55 0.005% * 0.7245% (0.56 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 21 12.56 +/- 0.75 0.026% * 0.1225% (0.09 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 99 19.63 +/- 3.22 0.008% * 0.3526% (0.27 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 99 13.34 +/- 2.88 0.026% * 0.0980% (0.08 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 99 17.17 +/- 2.98 0.005% * 0.4102% (0.32 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 21 18.75 +/- 0.46 0.002% * 0.7558% (0.58 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 92 16.46 +/- 0.90 0.004% * 0.3636% (0.28 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 21 23.35 +/- 1.19 0.001% * 0.9049% (0.70 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 92 15.51 +/- 0.96 0.005% * 0.0869% (0.07 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 21 23.08 +/- 0.50 0.001% * 0.4404% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 99 37.95 +/- 3.86 0.000% * 0.5261% (0.41 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 21 48.56 +/-11.03 0.000% * 0.6571% (0.51 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 92 51.26 +/- 7.32 0.000% * 0.4664% (0.36 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.367, support = 7.42, residual support = 34.4: HN LEU 7 - QG LYS+ 21 4.30 +/- 0.32 99.600% * 98.3458% (0.37 7.42 34.42) = 99.998% kept HN VAL 43 - QG LYS+ 99 14.59 +/- 3.64 0.284% * 0.3999% (0.55 0.02 0.02) = 0.001% HN VAL 43 - QG LYS+ 92 14.51 +/- 0.92 0.080% * 0.3545% (0.49 0.02 0.02) = 0.000% HN VAL 43 - QG LYS+ 21 17.52 +/- 0.55 0.025% * 0.4994% (0.69 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 92 22.09 +/- 1.52 0.006% * 0.1882% (0.26 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 99 24.43 +/- 3.09 0.004% * 0.2123% (0.29 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 177.4: O QD TYR 22 - HB3 TYR 22 2.34 +/- 0.04 99.961% * 99.3659% (0.55 6.31 177.40) = 100.000% kept QD TYR 77 - HB3 TYR 22 8.72 +/- 0.22 0.038% * 0.2682% (0.47 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 TYR 22 20.39 +/- 0.84 0.000% * 0.3044% (0.53 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 15.60 +/- 0.23 0.001% * 0.0615% (0.11 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.64, residual support = 177.4: O HN TYR 22 - HB3 TYR 22 2.57 +/- 0.11 99.999% * 99.9626% (0.58 7.64 177.40) = 100.000% kept HN ASN 12 - HB3 TYR 22 17.31 +/- 0.33 0.001% * 0.0374% (0.08 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 6.31, residual support = 177.4: O QD TYR 22 - HB2 TYR 22 2.53 +/- 0.07 99.970% * 99.3659% (0.52 6.31 177.40) = 100.000% kept QD TYR 77 - HB2 TYR 22 9.94 +/- 0.23 0.028% * 0.2682% (0.44 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 TYR 22 20.68 +/- 0.76 0.000% * 0.3044% (0.51 0.02 0.02) = 0.000% HN GLY 59 - HB2 TYR 22 16.45 +/- 0.26 0.001% * 0.0615% (0.10 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.79, residual support = 177.4: O HN TYR 22 - HB2 TYR 22 3.72 +/- 0.07 99.992% * 99.9633% (0.55 7.79 177.40) = 100.000% kept HN ASN 12 - HB2 TYR 22 17.87 +/- 0.41 0.008% * 0.0367% (0.08 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 6.96, residual support = 177.4: QD TYR 22 - HA TYR 22 2.74 +/- 0.16 99.977% * 99.4240% (0.89 6.96 177.40) = 100.000% kept QD TYR 77 - HA TYR 22 11.29 +/- 0.22 0.021% * 0.2436% (0.76 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 22 22.04 +/- 0.69 0.000% * 0.2765% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HA TYR 22 18.62 +/- 0.23 0.001% * 0.0558% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 9.06, residual support = 177.4: O HN TYR 22 - HA TYR 22 2.92 +/- 0.02 99.999% * 99.8073% (0.64 9.06 177.40) = 100.000% kept HN GLU- 94 - HA TYR 22 19.83 +/- 0.49 0.001% * 0.1927% (0.56 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.86, 3.17, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.572, support = 1.86, residual support = 6.05: QD1 LEU 68 - HB2 TYR 22 2.03 +/- 0.10 96.765% * 41.8019% (0.58 1.78 3.81) = 96.061% kept QD1 LEU 7 - HB2 TYR 22 3.69 +/- 0.21 3.025% * 54.8174% (0.35 3.84 60.64) = 3.938% kept QD1 ILE 9 - HB2 TYR 22 6.54 +/- 0.30 0.097% * 0.4084% (0.51 0.02 7.72) = 0.001% QG2 ILE 79 - HB2 TYR 22 6.79 +/- 0.18 0.072% * 0.2111% (0.26 0.02 0.11) = 0.000% QD2 LEU 37 - HB2 TYR 22 9.69 +/- 0.69 0.010% * 0.4698% (0.58 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 TYR 22 9.42 +/- 0.35 0.010% * 0.3933% (0.49 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 TYR 22 9.54 +/- 0.44 0.010% * 0.3598% (0.44 0.02 7.72) = 0.000% HG LEU 71 - HB2 TYR 22 9.76 +/- 0.18 0.008% * 0.1453% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 22 13.40 +/- 0.21 0.001% * 0.3517% (0.43 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 TYR 22 13.99 +/- 0.38 0.001% * 0.3419% (0.42 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 22 14.78 +/- 0.38 0.001% * 0.2292% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 TYR 22 16.47 +/- 0.32 0.000% * 0.3770% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 TYR 22 44.92 +/- 8.32 0.000% * 0.0932% (0.12 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.86, 2.26, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.528, support = 2.58, residual support = 38.0: QD1 LEU 7 - HB3 TYR 22 2.39 +/- 0.21 47.136% * 60.9614% (0.53 3.08 60.64) = 60.100% kept QD1 LEU 68 - HB3 TYR 22 2.35 +/- 0.14 52.424% * 36.3878% (0.53 1.84 3.81) = 39.898% kept QD1 ILE 9 - HB3 TYR 22 5.80 +/- 0.29 0.243% * 0.2769% (0.37 0.02 7.72) = 0.001% QG2 ILE 79 - HB3 TYR 22 6.28 +/- 0.21 0.141% * 0.1016% (0.14 0.02 0.11) = 0.000% QD1 LEU 50 - HB3 TYR 22 8.61 +/- 0.36 0.021% * 0.4525% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 TYR 22 9.04 +/- 0.39 0.017% * 0.2222% (0.30 0.02 7.72) = 0.000% QD2 LEU 37 - HB3 TYR 22 10.17 +/- 0.63 0.008% * 0.4214% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HB3 TYR 22 12.53 +/- 0.16 0.002% * 0.3497% (0.47 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 TYR 22 10.46 +/- 0.42 0.007% * 0.0800% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 TYR 22 13.93 +/- 0.38 0.001% * 0.2047% (0.27 0.02 0.02) = 0.000% T QG1 VAL 84 - HB3 TYR 22 16.72 +/- 0.32 0.000% * 0.2402% (0.32 0.02 0.02) = 0.000% T QG2 VAL 84 - HB3 TYR 22 14.87 +/- 0.39 0.001% * 0.1138% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 TYR 22 45.85 +/- 8.54 0.000% * 0.1877% (0.25 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1482 (0.64, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 6.25, residual support = 32.2: QG1 VAL 4 - HB3 TYR 22 4.28 +/- 0.18 76.905% * 99.4216% (0.60 6.26 32.22) = 99.953% kept QB ALA 24 - HB3 TYR 22 6.34 +/- 0.04 7.220% * 0.2478% (0.47 0.02 0.02) = 0.023% QD1 LEU 31 - HB3 TYR 22 5.78 +/- 0.49 14.817% * 0.1106% (0.21 0.02 3.98) = 0.021% QD1 ILE 48 - HB3 TYR 22 8.98 +/- 0.40 0.936% * 0.1578% (0.30 0.02 0.02) = 0.002% QG2 THR 10 - HB3 TYR 22 12.53 +/- 0.16 0.123% * 0.0621% (0.12 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 5.64, residual support = 104.6: HD3 PRO 23 - HB3 TYR 22 3.98 +/- 0.09 99.281% * 98.7956% (0.60 5.64 104.61) = 99.998% kept HA2 GLY 76 - HB3 TYR 22 10.72 +/- 0.31 0.272% * 0.3450% (0.59 0.02 0.02) = 0.001% HB3 SER 27 - HB3 TYR 22 10.28 +/- 0.29 0.341% * 0.2168% (0.37 0.02 0.02) = 0.001% HA GLU- 36 - HB3 TYR 22 14.18 +/- 0.26 0.049% * 0.1342% (0.23 0.02 0.02) = 0.000% HA VAL 38 - HB3 TYR 22 14.14 +/- 0.39 0.051% * 0.0484% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HB3 TYR 22 21.68 +/- 0.59 0.004% * 0.3381% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB3 TYR 22 22.93 +/- 0.68 0.003% * 0.1219% (0.21 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.2, residual support = 104.6: HD2 PRO 23 - HB3 TYR 22 4.55 +/- 0.05 99.933% * 99.4484% (0.47 6.20 104.61) = 100.000% kept HA1 GLY 40 - HB3 TYR 22 18.72 +/- 0.47 0.021% * 0.1167% (0.17 0.02 0.02) = 0.000% HA1 GLY 53 - HB3 TYR 22 17.67 +/- 0.25 0.029% * 0.0735% (0.11 0.02 0.02) = 0.000% HA VAL 97 - HB3 TYR 22 19.83 +/- 1.50 0.017% * 0.0568% (0.08 0.02 0.02) = 0.000% HA VAL 114 - HB3 TYR 22 54.63 +/-11.14 0.000% * 0.3047% (0.44 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.2, residual support = 104.6: T HD2 PRO 23 - HB2 TYR 22 3.46 +/- 0.10 99.990% * 99.4823% (0.58 6.20 104.61) = 100.000% kept HA1 GLY 40 - HB2 TYR 22 18.55 +/- 0.49 0.004% * 0.2473% (0.44 0.02 0.02) = 0.000% HB THR 106 - HB2 TYR 22 34.11 +/- 7.90 0.003% * 0.1330% (0.24 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 19.34 +/- 0.32 0.003% * 0.0567% (0.10 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 53.51 +/-10.89 0.000% * 0.0807% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 5.64, residual support = 104.6: T HD3 PRO 23 - HB2 TYR 22 2.46 +/- 0.11 99.728% * 98.5270% (0.49 5.64 104.61) = 100.000% kept HA LEU 28 - HB2 TYR 22 6.91 +/- 0.24 0.214% * 0.0733% (0.10 0.02 0.02) = 0.000% HB3 SER 27 - HB2 TYR 22 8.84 +/- 0.29 0.048% * 0.1570% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 TYR 22 12.40 +/- 0.31 0.007% * 0.3349% (0.47 0.02 0.02) = 0.000% HA GLU- 36 - HB2 TYR 22 13.77 +/- 0.22 0.003% * 0.2537% (0.35 0.02 0.02) = 0.000% QA GLY 86 - HB2 TYR 22 21.61 +/- 0.55 0.000% * 0.4174% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 22.92 +/- 0.63 0.000% * 0.2368% (0.33 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.31, residual support = 104.6: O T HD2 PRO 23 - HA TYR 22 1.96 +/- 0.02 100.000% * 99.5606% (0.99 7.31 104.61) = 100.000% kept HA1 GLY 40 - HA TYR 22 18.79 +/- 0.54 0.000% * 0.2099% (0.76 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 34.14 +/- 8.57 0.000% * 0.1129% (0.41 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 20.78 +/- 0.32 0.000% * 0.0481% (0.17 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 53.12 +/-11.37 0.000% * 0.0685% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 6.75, residual support = 104.6: O T HD3 PRO 23 - HA TYR 22 2.61 +/- 0.05 99.917% * 98.7667% (0.83 6.75 104.61) = 100.000% kept HA LEU 28 - HA TYR 22 9.32 +/- 0.23 0.050% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 SER 27 - HA TYR 22 10.65 +/- 0.32 0.022% * 0.1314% (0.37 0.02 0.02) = 0.000% HA2 GLY 76 - HA TYR 22 12.86 +/- 0.31 0.007% * 0.2804% (0.80 0.02 0.02) = 0.000% HA GLU- 36 - HA TYR 22 14.60 +/- 0.22 0.003% * 0.2124% (0.60 0.02 0.02) = 0.000% QA GLY 86 - HA TYR 22 22.76 +/- 0.56 0.000% * 0.3494% (0.99 0.02 0.02) = 0.000% QA GLY 87 - HA TYR 22 24.37 +/- 0.58 0.000% * 0.1983% (0.56 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 6.6, residual support = 173.5: O T HB3 TYR 22 - HA TYR 22 3.08 +/- 0.00 86.890% * 71.3795% (0.37 6.63 177.40) = 94.636% kept T HG2 PRO 23 - HA TYR 22 4.23 +/- 0.02 13.078% * 26.8813% (0.15 6.07 104.61) = 5.364% kept HG2 MET 46 - HA TYR 22 16.14 +/- 0.58 0.004% * 0.4976% (0.86 0.02 0.02) = 0.000% HG2 GLU- 19 - HA TYR 22 12.54 +/- 0.50 0.020% * 0.0885% (0.15 0.02 0.02) = 0.000% HB2 GLN 49 - HA TYR 22 16.23 +/- 0.20 0.004% * 0.3248% (0.56 0.02 0.02) = 0.000% HG2 GLN 49 - HA TYR 22 17.40 +/- 0.26 0.003% * 0.1771% (0.31 0.02 0.02) = 0.000% QG GLU- 94 - HA TYR 22 20.64 +/- 0.68 0.001% * 0.3940% (0.68 0.02 0.02) = 0.000% HB VAL 84 - HA TYR 22 21.72 +/- 0.84 0.001% * 0.2572% (0.45 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.436, support = 0.0196, residual support = 102.3: T HG3 PRO 23 - HA TYR 22 4.57 +/- 0.04 98.121% * 12.4140% (0.45 0.02 104.61) = 97.762% kept HB2 LEU 71 - HA TYR 22 10.92 +/- 0.14 0.528% * 24.8326% (0.89 0.02 0.02) = 1.052% HB3 GLU- 19 - HA TYR 22 11.51 +/- 0.28 0.389% * 16.7944% (0.60 0.02 0.02) = 0.524% HB2 LYS+ 33 - HA TYR 22 10.27 +/- 0.25 0.768% * 6.9044% (0.25 0.02 0.02) = 0.425% HB3 GLU- 36 - HA TYR 22 14.15 +/- 0.82 0.119% * 12.4140% (0.45 0.02 0.02) = 0.118% HB2 MET 46 - HA TYR 22 15.46 +/- 0.63 0.068% * 21.1609% (0.76 0.02 0.02) = 0.115% HB3 GLN 56 - HA TYR 22 21.58 +/- 0.31 0.009% * 5.4797% (0.20 0.02 0.02) = 0.004% Distance limit 4.20 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 1491 (0.86, 5.25, 54.49 ppm): 13 chemical-shift based assignments, quality = 0.863, support = 2.35, residual support = 26.9: T QD1 LEU 68 - HA TYR 22 3.97 +/- 0.11 69.191% * 34.7343% (0.86 1.77 3.81) = 59.357% kept QD1 LEU 7 - HA TYR 22 4.72 +/- 0.31 26.254% * 62.6391% (0.86 3.19 60.64) = 40.616% kept QD1 ILE 9 - HA TYR 22 6.93 +/- 0.24 2.556% * 0.2744% (0.60 0.02 7.72) = 0.017% QD2 LEU 37 - HA TYR 22 9.61 +/- 0.60 0.372% * 0.4176% (0.92 0.02 0.02) = 0.004% T QG2 ILE 79 - HA TYR 22 8.19 +/- 0.19 0.913% * 0.1007% (0.22 0.02 0.11) = 0.002% T QG2 ILE 9 - HA TYR 22 9.83 +/- 0.44 0.319% * 0.2202% (0.48 0.02 7.72) = 0.002% T QD1 LEU 50 - HA TYR 22 11.16 +/- 0.36 0.144% * 0.4484% (0.99 0.02 0.02) = 0.002% QG2 VAL 38 - HA TYR 22 10.87 +/- 0.40 0.168% * 0.0792% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 22 14.20 +/- 0.25 0.034% * 0.3465% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 22 14.75 +/- 0.36 0.027% * 0.2028% (0.45 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 22 18.00 +/- 0.33 0.008% * 0.2380% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HA TYR 22 16.29 +/- 0.38 0.015% * 0.1128% (0.25 0.02 0.02) = 0.000% QG1 VAL 114 - HA TYR 22 44.56 +/- 8.75 0.000% * 0.1860% (0.41 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1492 (0.64, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 5.34, residual support = 32.2: QG1 VAL 4 - HA TYR 22 3.34 +/- 0.19 97.818% * 99.1024% (0.83 5.34 32.22) = 99.994% kept QB ALA 24 - HA TYR 22 7.06 +/- 0.03 1.154% * 0.2338% (0.52 0.02 0.02) = 0.003% QD1 LEU 31 - HA TYR 22 7.44 +/- 0.36 0.902% * 0.2516% (0.56 0.02 3.98) = 0.002% T QD1 ILE 48 - HA TYR 22 10.50 +/- 0.39 0.109% * 0.3227% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 22 14.20 +/- 0.25 0.018% * 0.0895% (0.20 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1493 (1.81, 3.17, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.391, support = 0.0197, residual support = 5.04: HG LEU 35 - HB2 TYR 22 8.52 +/- 0.75 36.806% * 23.2089% (0.47 0.02 7.20) = 52.477% kept HB2 LEU 35 - HB2 TYR 22 10.35 +/- 0.74 12.195% * 23.2089% (0.47 0.02 7.20) = 17.387% kept HG2 LYS+ 32 - HB2 TYR 22 9.19 +/- 0.41 22.201% * 10.8782% (0.22 0.02 0.02) = 14.836% kept QB GLU- 3 - HB2 TYR 22 9.11 +/- 0.34 23.687% * 7.2273% (0.15 0.02 0.02) = 10.517% kept HB3 MET 46 - HB2 TYR 22 13.85 +/- 0.42 1.894% * 27.4180% (0.55 0.02 0.02) = 3.190% kept HB2 LEU 50 - HB2 TYR 22 12.68 +/- 0.28 3.218% * 8.0587% (0.16 0.02 0.02) = 1.593% Distance limit 4.62 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 1494 (1.83, 2.26, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.539, support = 0.0195, residual support = 5.04: HG LEU 35 - HB3 TYR 22 8.44 +/- 0.62 43.599% * 19.2096% (0.60 0.02 7.20) = 53.606% kept HG2 LYS+ 32 - HB3 TYR 22 10.04 +/- 0.50 15.441% * 16.9996% (0.53 0.02 0.02) = 16.801% kept HB2 LEU 35 - HB3 TYR 22 10.40 +/- 0.70 13.253% * 19.2096% (0.60 0.02 7.20) = 16.295% kept HB2 LEU 50 - HB3 TYR 22 11.75 +/- 0.27 5.974% * 14.9771% (0.47 0.02 0.02) = 5.727% kept QB LYS+ 32 - HB3 TYR 22 9.72 +/- 0.37 18.367% * 4.3631% (0.14 0.02 0.02) = 5.129% kept HB3 MET 46 - HB3 TYR 22 14.22 +/- 0.46 1.884% * 16.9996% (0.53 0.02 0.02) = 2.050% HB VAL 82 - HB3 TYR 22 16.49 +/- 0.55 0.785% * 4.3631% (0.14 0.02 0.02) = 0.219% HG3 PRO 17 - HB3 TYR 22 17.00 +/- 0.99 0.696% * 3.8784% (0.12 0.02 0.02) = 0.173% Distance limit 4.77 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 4.86, residual support = 76.4: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 99.740% * 97.6176% (0.96 4.86 76.36) = 99.999% kept HA LYS+ 20 - HG2 PRO 23 10.81 +/- 0.12 0.214% * 0.3717% (0.89 0.02 0.02) = 0.001% HA TYR 100 - HG2 PRO 23 21.92 +/- 4.84 0.012% * 0.1805% (0.43 0.02 0.02) = 0.000% HB THR 11 - HG2 PRO 23 20.12 +/- 0.36 0.005% * 0.2442% (0.58 0.02 0.02) = 0.000% HA SER 45 - HG2 PRO 23 21.82 +/- 0.32 0.003% * 0.3611% (0.86 0.02 0.02) = 0.000% HA MET 96 - HG2 PRO 23 19.16 +/- 1.84 0.008% * 0.1373% (0.33 0.02 0.02) = 0.000% HA THR 41 - HG2 PRO 23 22.43 +/- 0.37 0.003% * 0.3886% (0.93 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 18.68 +/- 0.24 0.008% * 0.0896% (0.21 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 21.48 +/- 0.44 0.003% * 0.1805% (0.43 0.02 0.02) = 0.000% HA PHE 91 - HG2 PRO 23 25.60 +/- 1.44 0.001% * 0.3492% (0.83 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 25.03 +/- 0.45 0.001% * 0.0797% (0.19 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 5.68, residual support = 76.4: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 99.739% * 97.7047% (0.33 5.68 76.36) = 99.999% kept HA LYS+ 20 - HG3 PRO 23 11.42 +/- 0.09 0.177% * 0.2560% (0.25 0.02 0.02) = 0.000% HA MET 96 - HG3 PRO 23 17.65 +/- 1.77 0.016% * 0.2261% (0.22 0.02 0.02) = 0.000% HB THR 11 - HG3 PRO 23 19.68 +/- 0.38 0.007% * 0.3233% (0.31 0.02 0.02) = 0.000% HA ASP- 93 - HG3 PRO 23 20.01 +/- 0.44 0.006% * 0.2707% (0.26 0.02 0.02) = 0.000% HA TYR 100 - HG3 PRO 23 20.99 +/- 4.72 0.020% * 0.0830% (0.08 0.02 0.02) = 0.000% HA THR 62 - HG3 PRO 23 16.23 +/- 0.64 0.022% * 0.0575% (0.06 0.02 0.02) = 0.000% HA THR 41 - HG3 PRO 23 22.01 +/- 0.35 0.003% * 0.3654% (0.35 0.02 0.02) = 0.000% HA SER 45 - HG3 PRO 23 20.74 +/- 0.31 0.005% * 0.2411% (0.23 0.02 0.02) = 0.000% HA PHE 91 - HG3 PRO 23 24.29 +/- 1.43 0.002% * 0.2261% (0.22 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 24.96 +/- 0.44 0.002% * 0.1532% (0.15 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 25.73 +/- 0.99 0.001% * 0.0929% (0.09 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 2.93, residual support = 12.9: HA2 GLY 25 - HG3 PRO 23 4.68 +/- 0.07 80.783% * 19.6474% (0.16 1.99 10.99) = 51.273% kept HA ALA 24 - HG3 PRO 23 5.97 +/- 0.07 18.903% * 79.7889% (0.33 3.92 14.90) = 48.725% kept HA LYS+ 32 - HG3 PRO 23 11.88 +/- 0.32 0.308% * 0.1813% (0.15 0.02 0.02) = 0.002% T HD3 PRO 17 - HG3 PRO 23 23.65 +/- 0.56 0.005% * 0.3825% (0.31 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 6 structures by 0.28 A, kept. Peak 1498 (0.63, 1.99, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.345, support = 0.0198, residual support = 21.9: QG1 VAL 4 - HG3 PRO 23 5.24 +/- 0.31 67.320% * 35.5898% (0.35 0.02 24.98) = 70.582% kept QB ALA 24 - HG3 PRO 23 6.11 +/- 0.02 27.029% * 35.5898% (0.35 0.02 14.90) = 28.339% kept QD1 LEU 31 - HG3 PRO 23 8.63 +/- 0.35 3.430% * 5.6901% (0.06 0.02 0.27) = 0.575% QD1 LEU 35 - HG3 PRO 23 9.81 +/- 0.56 1.677% * 7.2981% (0.07 0.02 0.02) = 0.361% QD1 ILE 48 - HG3 PRO 23 11.96 +/- 0.43 0.488% * 9.1956% (0.09 0.02 0.02) = 0.132% QG2 THR 10 - HG3 PRO 23 17.17 +/- 0.22 0.055% * 6.6367% (0.06 0.02 0.02) = 0.011% Distance limit 4.43 A violated in 16 structures by 0.51 A, eliminated. Peak unassigned. Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 0.0191, residual support = 0.0191: QG2 THR 2 - HG2 PRO 23 8.35 +/- 0.50 40.697% * 14.4694% (0.94 0.02 0.02) = 43.900% kept T HB3 LEU 68 - HG2 PRO 23 8.48 +/- 0.40 36.859% * 13.2387% (0.86 0.02 0.02) = 36.378% kept HB3 LYS+ 20 - HG2 PRO 23 9.94 +/- 0.16 13.829% * 14.7289% (0.96 0.02 0.02) = 15.185% kept HG3 LYS+ 20 - HG2 PRO 23 12.27 +/- 0.22 3.906% * 7.7664% (0.51 0.02 0.02) = 2.262% HG3 LYS+ 32 - HG2 PRO 23 13.20 +/- 0.48 2.568% * 3.2865% (0.21 0.02 0.02) = 0.629% QG2 THR 10 - HG2 PRO 23 17.51 +/- 0.24 0.461% * 12.9566% (0.84 0.02 0.02) = 0.446% QG2 THR 11 - HG2 PRO 23 15.66 +/- 0.24 0.905% * 6.0687% (0.40 0.02 0.02) = 0.409% QG2 THR 14 - HG2 PRO 23 18.26 +/- 1.05 0.375% * 14.2460% (0.93 0.02 0.02) = 0.398% HG3 ARG+ 78 - HG2 PRO 23 17.98 +/- 0.57 0.399% * 13.2387% (0.86 0.02 0.02) = 0.394% Distance limit 5.01 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 2.8, residual support = 24.3: QG1 VAL 4 - HG2 PRO 23 4.55 +/- 0.33 89.226% * 57.5954% (0.58 2.72 24.98) = 92.979% kept T QB ALA 24 - HG2 PRO 23 6.68 +/- 0.02 9.434% * 41.0542% (0.30 3.81 14.90) = 7.007% kept QD1 LEU 31 - HG2 PRO 23 9.51 +/- 0.33 1.115% * 0.5586% (0.77 0.02 0.27) = 0.011% QD1 ILE 48 - HG2 PRO 23 12.76 +/- 0.42 0.196% * 0.6439% (0.89 0.02 0.02) = 0.002% QG2 THR 10 - HG2 PRO 23 17.51 +/- 0.24 0.029% * 0.1479% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.08 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.26, support = 0.0198, residual support = 1.07: QB GLU- 3 - HD2 PRO 23 8.48 +/- 0.35 63.513% * 7.2273% (0.12 0.02 2.66) = 39.812% kept HG LEU 35 - HD2 PRO 23 10.88 +/- 0.91 16.030% * 23.2089% (0.39 0.02 0.02) = 32.266% kept HB2 LEU 35 - HD2 PRO 23 12.58 +/- 0.74 6.588% * 23.2089% (0.39 0.02 0.02) = 13.262% kept HG2 LYS+ 32 - HD2 PRO 23 11.36 +/- 0.26 11.132% * 10.8782% (0.18 0.02 0.02) = 10.502% kept HB3 MET 46 - HD2 PRO 23 16.19 +/- 0.41 1.337% * 27.4180% (0.46 0.02 0.02) = 3.180% kept HB2 LEU 50 - HD2 PRO 23 16.05 +/- 0.27 1.399% * 8.0587% (0.14 0.02 0.02) = 0.978% Distance limit 4.23 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.2, residual support = 104.6: T HB2 TYR 22 - HD2 PRO 23 3.46 +/- 0.10 99.998% * 99.8362% (0.30 6.20 104.61) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 20.97 +/- 0.29 0.002% * 0.1638% (0.15 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.64, residual support = 104.6: T HB2 TYR 22 - HD3 PRO 23 2.46 +/- 0.11 100.000% *100.0000% (0.48 5.64 104.61) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.342, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD3 PRO 23 17.48 +/- 0.60 86.233% * 76.5347% (0.35 0.02 0.02) = 95.334% kept HG2 GLN 56 - HD3 PRO 23 23.90 +/- 1.03 13.767% * 23.4653% (0.11 0.02 0.02) = 4.666% kept Distance limit 4.37 A violated in 20 structures by 12.68 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 5.21, residual support = 76.4: O T HG2 PRO 23 - HD3 PRO 23 2.87 +/- 0.00 99.893% * 98.8186% (0.47 5.21 76.36) = 100.000% kept HG2 GLU- 3 - HD3 PRO 23 9.72 +/- 1.23 0.097% * 0.0607% (0.08 0.02 2.66) = 0.000% T HG3 GLU- 36 - HD3 PRO 23 15.81 +/- 0.77 0.004% * 0.2385% (0.30 0.02 0.02) = 0.000% HG2 GLN 49 - HD3 PRO 23 17.45 +/- 0.25 0.002% * 0.3898% (0.48 0.02 0.02) = 0.000% HG2 MET 46 - HD3 PRO 23 16.29 +/- 0.62 0.003% * 0.2069% (0.26 0.02 0.02) = 0.000% QG GLU- 94 - HD3 PRO 23 19.19 +/- 0.61 0.001% * 0.2855% (0.35 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.395, support = 5.36, residual support = 70.1: O T HG3 PRO 23 - HD3 PRO 23 2.30 +/- 0.00 57.803% * 80.1981% (0.44 5.62 76.36) = 85.493% kept T HB3 MET 26 - HD3 PRO 23 2.48 +/- 0.37 42.180% * 18.6488% (0.15 3.80 33.45) = 14.507% kept T HB2 LYS+ 33 - HD3 PRO 23 9.39 +/- 0.24 0.012% * 0.3175% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 36 - HD3 PRO 23 14.00 +/- 0.80 0.001% * 0.2854% (0.44 0.02 0.02) = 0.000% HB2 MET 46 - HD3 PRO 23 15.28 +/- 0.65 0.001% * 0.1930% (0.30 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 12.95 +/- 0.16 0.002% * 0.0709% (0.11 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 19.84 +/- 0.74 0.000% * 0.2432% (0.37 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 22.53 +/- 5.14 0.001% * 0.0431% (0.07 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.83, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.4, support = 0.0195, residual support = 0.0195: HG2 LYS+ 32 - HD3 PRO 23 10.04 +/- 0.27 29.378% * 18.1793% (0.48 0.02 0.02) = 37.676% kept HG LEU 35 - HD3 PRO 23 10.22 +/- 0.87 28.495% * 15.3202% (0.41 0.02 0.02) = 30.797% kept QB LYS+ 32 - HD3 PRO 23 10.39 +/- 0.28 23.987% * 7.5405% (0.20 0.02 0.02) = 12.760% kept HB2 LEU 35 - HD3 PRO 23 11.90 +/- 0.80 11.683% * 15.3202% (0.41 0.02 0.02) = 12.627% kept HB2 LEU 50 - HD3 PRO 23 14.86 +/- 0.26 2.826% * 17.3504% (0.46 0.02 0.02) = 3.459% kept HB3 MET 46 - HD3 PRO 23 15.14 +/- 0.42 2.523% * 11.8653% (0.31 0.02 0.02) = 2.112% HB VAL 82 - HD3 PRO 23 18.86 +/- 0.54 0.679% * 7.5405% (0.20 0.02 0.02) = 0.361% HG3 PRO 17 - HD3 PRO 23 20.47 +/- 0.85 0.429% * 6.8838% (0.18 0.02 0.02) = 0.208% Distance limit 4.07 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 1508 (1.83, 1.99, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.302, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HG3 PRO 23 11.23 +/- 0.22 33.865% * 18.1793% (0.36 0.02 0.02) = 43.707% kept HG LEU 35 - HG3 PRO 23 12.28 +/- 0.89 21.241% * 15.3202% (0.30 0.02 0.02) = 23.103% kept QB LYS+ 32 - HG3 PRO 23 11.71 +/- 0.28 26.449% * 7.5405% (0.15 0.02 0.02) = 14.159% kept HB2 LEU 35 - HG3 PRO 23 13.86 +/- 0.84 10.342% * 15.3202% (0.30 0.02 0.02) = 11.248% kept HB2 LEU 50 - HG3 PRO 23 16.35 +/- 0.27 3.591% * 17.3504% (0.34 0.02 0.02) = 4.424% kept T HB3 MET 46 - HG3 PRO 23 16.71 +/- 0.43 3.154% * 11.8653% (0.23 0.02 0.02) = 2.657% kept HB VAL 82 - HG3 PRO 23 20.82 +/- 0.54 0.845% * 7.5405% (0.15 0.02 0.02) = 0.452% T HG3 PRO 17 - HG3 PRO 23 22.72 +/- 0.85 0.512% * 6.8838% (0.14 0.02 0.02) = 0.250% Distance limit 2.86 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.07, residual support = 104.6: T HA TYR 22 - HG3 PRO 23 4.57 +/- 0.04 99.891% * 99.6239% (0.36 6.07 104.61) = 100.000% kept HA ALA 81 - HG3 PRO 23 16.74 +/- 0.25 0.041% * 0.2746% (0.30 0.02 0.02) = 0.000% HA LEU 50 - HG3 PRO 23 15.42 +/- 0.17 0.068% * 0.1015% (0.11 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.01 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.07, residual support = 104.6: T HA TYR 22 - HG2 PRO 23 4.23 +/- 0.02 99.951% * 99.6239% (0.96 6.07 104.61) = 100.000% kept HA ALA 81 - HG2 PRO 23 17.56 +/- 0.26 0.020% * 0.2746% (0.80 0.02 0.02) = 0.000% HA LEU 50 - HG2 PRO 23 16.37 +/- 0.18 0.030% * 0.1015% (0.30 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 7.31, residual support = 104.6: O T HA TYR 22 - HD2 PRO 23 1.96 +/- 0.02 100.000% * 99.8219% (0.42 7.31 104.61) = 100.000% kept HA ALA 81 - HD2 PRO 23 15.74 +/- 0.27 0.000% * 0.1781% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 6.75, residual support = 104.6: O T HA TYR 22 - HD3 PRO 23 2.61 +/- 0.05 99.997% * 99.8441% (0.31 6.75 104.61) = 100.000% kept HA ALA 81 - HD3 PRO 23 14.79 +/- 0.26 0.003% * 0.1559% (0.17 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1514 (2.19, 3.59, 54.81 ppm): 13 chemical-shift based assignments, quality = 0.506, support = 6.12, residual support = 46.1: T HB2 LEU 68 - HA ALA 24 2.38 +/- 0.77 76.531% * 53.3883% (0.50 6.40 46.07) = 81.473% kept HG LEU 68 - HA ALA 24 3.79 +/- 0.75 20.520% * 45.2519% (0.55 4.91 46.07) = 18.516% kept HG2 GLU- 3 - HA ALA 24 5.77 +/- 1.01 1.906% * 0.1928% (0.57 0.02 45.72) = 0.007% HB2 MET 26 - HA ALA 24 5.71 +/- 0.58 0.855% * 0.1844% (0.55 0.02 25.82) = 0.003% HG2 PRO 23 - HA ALA 24 6.99 +/- 0.05 0.178% * 0.0750% (0.22 0.02 14.90) = 0.000% HG3 GLU- 19 - HA ALA 24 16.35 +/- 0.27 0.001% * 0.1669% (0.50 0.02 0.02) = 0.000% QG GLU- 98 - HA ALA 24 18.65 +/- 3.71 0.001% * 0.1292% (0.38 0.02 0.02) = 0.000% QG GLU- 101 - HA ALA 24 22.28 +/- 4.67 0.001% * 0.1451% (0.43 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 13.36 +/- 0.28 0.004% * 0.0270% (0.08 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ALA 24 20.22 +/- 0.71 0.000% * 0.1600% (0.48 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 21.53 +/- 0.65 0.000% * 0.1844% (0.55 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 17.06 +/- 0.26 0.001% * 0.0395% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 18.10 +/- 0.63 0.001% * 0.0555% (0.17 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1515 (1.89, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.327, support = 3.6, residual support = 40.7: HB2 LYS+ 69 - HA ALA 24 4.57 +/- 0.40 62.397% * 69.1225% (0.27 4.26 39.52) = 81.275% kept HG3 GLU- 3 - HA ALA 24 5.09 +/- 0.61 36.913% * 26.9140% (0.59 0.75 45.72) = 18.721% kept HB2 LYS+ 66 - HA ALA 24 10.63 +/- 0.55 0.412% * 0.2718% (0.22 0.02 0.02) = 0.002% HB3 LYS+ 33 - HA ALA 24 14.09 +/- 0.36 0.072% * 0.4392% (0.36 0.02 0.02) = 0.001% QB GLU- 98 - HA ALA 24 18.20 +/- 2.98 0.030% * 0.5534% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA ALA 24 13.69 +/- 0.33 0.087% * 0.1433% (0.12 0.02 0.02) = 0.000% QB GLU- 60 - HA ALA 24 15.84 +/- 0.32 0.036% * 0.2977% (0.24 0.02 0.02) = 0.000% QB GLU- 101 - HA ALA 24 22.52 +/- 4.67 0.013% * 0.7225% (0.59 0.02 0.02) = 0.000% HB VAL 39 - HA ALA 24 19.73 +/- 0.53 0.010% * 0.6494% (0.53 0.02 0.02) = 0.000% QB GLU- 89 - HA ALA 24 20.98 +/- 0.72 0.007% * 0.6850% (0.56 0.02 0.02) = 0.000% QB GLU- 94 - HA ALA 24 17.43 +/- 0.97 0.022% * 0.2013% (0.17 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 6.58, residual support = 46.1: T HB3 LEU 68 - HA ALA 24 2.62 +/- 0.65 99.554% * 98.0474% (0.53 6.58 46.07) = 99.999% kept QG2 THR 2 - HA ALA 24 8.25 +/- 0.74 0.379% * 0.3256% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA ALA 24 11.45 +/- 0.18 0.029% * 0.3315% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ALA 24 15.16 +/- 0.54 0.005% * 0.2979% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ALA 24 14.37 +/- 0.15 0.007% * 0.1748% (0.31 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HA ALA 24 12.65 +/- 0.40 0.016% * 0.0740% (0.13 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 16.14 +/- 0.17 0.004% * 0.2916% (0.52 0.02 0.02) = 0.000% QG2 THR 11 - HA ALA 24 15.89 +/- 0.25 0.004% * 0.1366% (0.24 0.02 0.02) = 0.000% QG2 THR 14 - HA ALA 24 18.71 +/- 1.17 0.002% * 0.3206% (0.57 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.85, 3.59, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.562, support = 6.67, residual support = 46.1: QD1 LEU 68 - HA ALA 24 2.80 +/- 0.26 97.356% * 97.4156% (0.56 6.67 46.07) = 99.996% kept QD1 LEU 7 - HA ALA 24 5.40 +/- 0.14 2.046% * 0.1158% (0.22 0.02 0.02) = 0.002% HG LEU 71 - HA ALA 24 7.50 +/- 0.13 0.304% * 0.1624% (0.31 0.02 0.02) = 0.001% QD1 LEU 50 - HA ALA 24 8.28 +/- 0.37 0.166% * 0.1872% (0.36 0.02 0.02) = 0.000% QD1 ILE 9 - HA ALA 24 10.30 +/- 0.35 0.043% * 0.3059% (0.59 0.02 0.02) = 0.000% QG2 ILE 79 - HA ALA 24 9.71 +/- 0.21 0.062% * 0.2120% (0.41 0.02 0.02) = 0.000% QG2 ILE 9 - HA ALA 24 13.52 +/- 0.41 0.009% * 0.2920% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HA ALA 24 14.24 +/- 0.69 0.007% * 0.2768% (0.53 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 16.14 +/- 0.17 0.003% * 0.2255% (0.43 0.02 0.02) = 0.000% QG2 VAL 39 - HA ALA 24 17.85 +/- 0.41 0.002% * 0.2849% (0.55 0.02 0.02) = 0.000% QG2 VAL 84 - HA ALA 24 17.43 +/- 0.38 0.002% * 0.2241% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HA ALA 24 19.09 +/- 0.29 0.001% * 0.2979% (0.57 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1518 (1.38, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.631, support = 0.0196, residual support = 0.0196: HB2 ARG+ 74 - QB ALA 24 6.80 +/- 0.25 75.397% * 14.8472% (0.65 0.02 0.02) = 81.486% kept HG LEU 28 - QB ALA 24 10.79 +/- 1.03 5.724% * 18.3778% (0.80 0.02 0.02) = 7.658% kept HB3 LEU 7 - QB ALA 24 9.35 +/- 0.13 11.112% * 7.8288% (0.34 0.02 0.02) = 6.332% kept HB3 LYS+ 58 - QB ALA 24 12.61 +/- 0.26 1.859% * 18.8791% (0.82 0.02 0.02) = 2.555% kept QB ALA 65 - QB ALA 24 10.74 +/- 0.08 4.891% * 4.5420% (0.20 0.02 0.02) = 1.617% T QG2 THR 10 - QB ALA 24 14.73 +/- 0.16 0.733% * 4.9895% (0.22 0.02 0.02) = 0.266% HG3 ARG+ 47 - QB ALA 24 17.49 +/- 0.60 0.264% * 4.0194% (0.18 0.02 0.02) = 0.077% QG LYS+ 109 - QB ALA 24 32.26 +/- 7.09 0.018% * 4.0194% (0.18 0.02 0.02) = 0.005% QG LYS+ 119 - QB ALA 24 52.44 +/-10.23 0.002% * 22.4967% (0.98 0.02 0.02) = 0.003% Distance limit 3.97 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.902, support = 5.62, residual support = 39.5: HB3 LYS+ 69 - QB ALA 24 2.17 +/- 0.53 88.783% * 71.6870% (0.92 5.68 39.52) = 95.509% kept QD LYS+ 69 - QB ALA 24 4.22 +/- 0.55 11.085% * 26.9981% (0.45 4.40 39.52) = 4.491% kept QD LYS+ 21 - QB ALA 24 7.45 +/- 0.44 0.077% * 0.1026% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 66 - QB ALA 24 8.63 +/- 0.31 0.031% * 0.2524% (0.92 0.02 0.02) = 0.000% HG LEU 61 - QB ALA 24 10.17 +/- 0.69 0.013% * 0.2680% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 20 - QB ALA 24 12.33 +/- 0.53 0.004% * 0.2680% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - QB ALA 24 12.61 +/- 0.26 0.003% * 0.1818% (0.66 0.02 0.02) = 0.000% QD LYS+ 32 - QB ALA 24 12.37 +/- 0.46 0.004% * 0.0541% (0.20 0.02 0.02) = 0.000% QD LYS+ 118 - QB ALA 24 51.34 +/-10.25 0.000% * 0.1878% (0.69 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.79, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 45.7: T QB GLU- 3 - QB ALA 24 2.46 +/- 0.30 99.918% * 99.1824% (1.00 5.95 45.72) = 100.000% kept HB3 LYS+ 66 - QB ALA 24 8.80 +/- 0.28 0.062% * 0.2992% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 20 - QB ALA 24 12.05 +/- 0.41 0.009% * 0.2894% (0.87 0.02 0.02) = 0.000% HB2 LEU 61 - QB ALA 24 11.76 +/- 0.26 0.011% * 0.2291% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1521 (1.88, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.754, support = 4.16, residual support = 43.1: T HG3 GLU- 3 - QB ALA 24 2.40 +/- 0.48 68.913% * 36.9803% (0.65 3.84 45.72) = 57.264% kept HB2 LYS+ 69 - QB ALA 24 2.96 +/- 0.52 31.068% * 61.2163% (0.90 4.58 39.52) = 42.736% kept HB2 LYS+ 58 - QB ALA 24 12.31 +/- 0.28 0.005% * 0.1807% (0.61 0.02 0.02) = 0.000% QB GLU- 98 - QB ALA 24 16.47 +/- 2.60 0.002% * 0.2973% (1.00 0.02 0.02) = 0.000% QB GLU- 60 - QB ALA 24 14.56 +/- 0.27 0.002% * 0.2584% (0.87 0.02 0.02) = 0.000% QB LYS+ 32 - QB ALA 24 12.29 +/- 0.36 0.005% * 0.0743% (0.25 0.02 0.02) = 0.000% QB GLU- 101 - QB ALA 24 19.87 +/- 4.21 0.001% * 0.2277% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ALA 24 13.68 +/- 0.32 0.003% * 0.0590% (0.20 0.02 0.02) = 0.000% HB VAL 39 - QB ALA 24 18.41 +/- 0.45 0.000% * 0.2818% (0.95 0.02 0.02) = 0.000% QB GLU- 89 - QB ALA 24 19.08 +/- 0.61 0.000% * 0.2672% (0.90 0.02 0.02) = 0.000% HB VAL 82 - QB ALA 24 18.80 +/- 0.43 0.000% * 0.0743% (0.25 0.02 0.02) = 0.000% HG3 PRO 17 - QB ALA 24 19.14 +/- 0.97 0.000% * 0.0828% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.19, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 4.53, residual support = 45.8: HG2 GLU- 3 - QB ALA 24 2.99 +/- 0.82 63.369% * 39.1297% (0.98 4.81 45.72) = 69.008% kept T HB2 LEU 68 - QB ALA 24 3.79 +/- 0.55 29.320% * 33.0547% (0.99 4.02 46.07) = 26.972% kept T HG LEU 68 - QB ALA 24 5.14 +/- 0.61 5.390% * 26.7591% (1.00 3.23 46.07) = 4.014% kept HB2 MET 26 - QB ALA 24 6.39 +/- 0.39 1.169% * 0.1656% (1.00 0.02 25.82) = 0.005% T HG2 PRO 23 - QB ALA 24 6.68 +/- 0.02 0.718% * 0.0291% (0.18 0.02 14.90) = 0.001% HG3 GLU- 19 - QB ALA 24 14.49 +/- 0.21 0.007% * 0.1645% (0.99 0.02 0.02) = 0.000% QG GLU- 98 - QB ALA 24 16.81 +/- 3.25 0.005% * 0.1489% (0.90 0.02 0.02) = 0.000% T HB ILE 48 - QB ALA 24 13.02 +/- 0.23 0.013% * 0.0512% (0.31 0.02 0.02) = 0.000% QG GLU- 101 - QB ALA 24 19.71 +/- 4.18 0.003% * 0.1570% (0.95 0.02 0.02) = 0.000% HB2 GLU- 36 - QB ALA 24 17.09 +/- 0.53 0.003% * 0.0873% (0.53 0.02 0.02) = 0.000% QG GLU- 89 - QB ALA 24 19.54 +/- 0.57 0.001% * 0.1656% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 24 18.83 +/- 0.60 0.002% * 0.0873% (0.53 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1523 (2.87, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.597, support = 0.02, residual support = 0.02: HE3 LYS+ 33 - QB ALA 24 14.79 +/- 0.35 80.301% * 7.7660% (0.15 0.02 0.02) = 41.049% kept HB3 TYR 100 - QB ALA 24 21.97 +/- 3.84 12.473% * 43.6597% (0.87 0.02 0.02) = 35.846% kept HB2 ASP- 83 - QB ALA 24 22.15 +/- 0.50 7.226% * 48.5742% (0.97 0.02 0.02) = 23.105% kept Distance limit 4.27 A violated in 20 structures by 9.95 A, eliminated. Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 45.7: T HA GLU- 3 - QB ALA 24 3.96 +/- 0.11 87.706% * 97.8256% (1.00 5.24 45.72) = 99.983% kept HA MET 26 - QB ALA 24 6.91 +/- 0.07 3.167% * 0.1963% (0.53 0.02 25.82) = 0.007% HB THR 2 - QB ALA 24 7.33 +/- 0.52 2.379% * 0.2112% (0.57 0.02 0.02) = 0.006% HA THR 2 - QB ALA 24 6.31 +/- 0.25 5.644% * 0.0505% (0.14 0.02 0.02) = 0.003% T HA LEU 71 - QB ALA 24 8.28 +/- 0.12 1.069% * 0.0738% (0.20 0.02 0.02) = 0.001% HA LYS+ 99 - QB ALA 24 20.13 +/- 3.00 0.013% * 0.2112% (0.57 0.02 0.02) = 0.000% T HA GLU- 101 - QB ALA 24 22.27 +/- 4.26 0.007% * 0.3236% (0.87 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 24 18.41 +/- 0.34 0.009% * 0.1963% (0.53 0.02 0.02) = 0.000% HB THR 85 - QB ALA 24 22.70 +/- 0.69 0.003% * 0.3346% (0.90 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 24 21.11 +/- 0.56 0.004% * 0.2112% (0.57 0.02 0.02) = 0.000% HA ALA 116 - QB ALA 24 51.15 +/-10.91 0.000% * 0.3657% (0.98 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1525 (4.35, 0.62, 60.31 ppm): 10 chemical-shift based assignments, quality = 0.573, support = 4.82, residual support = 36.1: T HA VAL 4 - QB ALA 24 3.42 +/- 0.29 40.929% * 43.4723% (0.41 6.88 34.81) = 49.615% kept HA LYS+ 69 - QB ALA 24 3.25 +/- 0.19 53.682% * 31.8848% (0.73 2.86 39.52) = 47.729% kept HB2 SER 67 - QB ALA 24 5.14 +/- 0.36 4.033% * 23.5816% (0.84 1.84 0.02) = 2.652% kept HA ASP- 75 - QB ALA 24 6.17 +/- 0.24 1.192% * 0.0949% (0.31 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 24 9.10 +/- 0.10 0.112% * 0.2462% (0.80 0.02 0.02) = 0.001% HA ALA 65 - QB ALA 24 11.85 +/- 0.11 0.023% * 0.3048% (0.99 0.02 0.02) = 0.000% HA ASN 29 - QB ALA 24 12.96 +/- 0.26 0.014% * 0.2667% (0.87 0.02 0.02) = 0.000% HA LYS+ 58 - QB ALA 24 14.48 +/- 0.31 0.007% * 0.0474% (0.15 0.02 0.02) = 0.000% HA SER 95 - QB ALA 24 15.34 +/- 0.36 0.005% * 0.0539% (0.18 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 24 15.85 +/- 0.28 0.004% * 0.0474% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1526 (4.54, 0.62, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.02, residual support = 14.9: HA PRO 23 - QB ALA 24 3.94 +/- 0.02 99.807% * 95.2757% (0.69 3.02 14.90) = 99.998% kept HA LYS+ 20 - QB ALA 24 11.85 +/- 0.09 0.134% * 0.8481% (0.92 0.02 0.02) = 0.001% HB THR 10 - QB ALA 24 15.70 +/- 0.17 0.025% * 0.5944% (0.65 0.02 0.02) = 0.000% HA TYR 100 - QB ALA 24 21.55 +/- 3.92 0.012% * 0.8240% (0.90 0.02 0.02) = 0.000% HA SER 45 - QB ALA 24 20.12 +/- 0.26 0.006% * 0.8691% (0.95 0.02 0.02) = 0.000% HA PHE 91 - QB ALA 24 21.12 +/- 1.26 0.005% * 0.8867% (0.97 0.02 0.02) = 0.000% HB THR 11 - QB ALA 24 18.60 +/- 0.34 0.009% * 0.1818% (0.20 0.02 0.02) = 0.000% HA THR 41 - QB ALA 24 22.30 +/- 0.24 0.003% * 0.5202% (0.57 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 6.0, residual support = 46.5: T HB2 SER 67 - HA1 GLY 25 2.02 +/- 0.10 99.804% * 98.2016% (0.51 6.00 46.55) = 99.999% kept HA LYS+ 69 - HA1 GLY 25 6.64 +/- 0.18 0.085% * 0.2846% (0.45 0.02 5.76) = 0.000% HA LYS+ 66 - HA1 GLY 25 7.09 +/- 0.10 0.054% * 0.3138% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HA1 GLY 25 7.35 +/- 0.30 0.047% * 0.1611% (0.25 0.02 0.71) = 0.000% HA ALA 65 - HA1 GLY 25 10.22 +/- 0.20 0.006% * 0.3884% (0.61 0.02 0.02) = 0.000% HA ASN 29 - HA1 GLY 25 12.83 +/- 0.19 0.002% * 0.3399% (0.53 0.02 0.02) = 0.000% HA ASP- 75 - HA1 GLY 25 11.87 +/- 0.37 0.003% * 0.1210% (0.19 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 25 15.20 +/- 0.36 0.001% * 0.0686% (0.11 0.02 0.02) = 0.000% HA LYS+ 58 - HA1 GLY 25 19.44 +/- 0.34 0.000% * 0.0605% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HA1 GLY 25 22.31 +/- 0.24 0.000% * 0.0605% (0.09 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.589, support = 4.97, residual support = 46.5: T HB2 SER 67 - HA2 GLY 25 3.53 +/- 0.12 96.598% * 98.4909% (0.59 4.97 46.55) = 99.991% kept HA VAL 4 - HA2 GLY 25 6.82 +/- 0.25 1.962% * 0.2744% (0.41 0.02 0.71) = 0.006% HA LYS+ 69 - HA2 GLY 25 8.00 +/- 0.19 0.743% * 0.1791% (0.27 0.02 5.76) = 0.001% HA LYS+ 66 - HA2 GLY 25 8.38 +/- 0.10 0.555% * 0.2102% (0.31 0.02 0.02) = 0.001% HA ALA 65 - HA2 GLY 25 11.09 +/- 0.26 0.105% * 0.3779% (0.56 0.02 0.02) = 0.000% HA ASN 29 - HA2 GLY 25 13.27 +/- 0.18 0.035% * 0.2423% (0.36 0.02 0.02) = 0.000% HA LYS+ 58 - HA2 GLY 25 20.78 +/- 0.33 0.002% * 0.1363% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 25 41.43 +/-10.55 0.000% * 0.0889% (0.13 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 4.9, residual support = 46.5: HA SER 67 - HA1 GLY 25 3.73 +/- 0.16 99.957% * 97.3491% (0.35 4.90 46.55) = 100.000% kept HA LEU 61 - HA1 GLY 25 14.26 +/- 0.36 0.033% * 0.3970% (0.35 0.02 0.02) = 0.000% HA ARG+ 47 - HA1 GLY 25 19.34 +/- 0.32 0.005% * 0.5615% (0.49 0.02 0.02) = 0.000% HA PRO 17 - HA1 GLY 25 23.46 +/- 0.63 0.002% * 0.7013% (0.62 0.02 0.02) = 0.000% HA THR 42 - HA1 GLY 25 22.06 +/- 0.34 0.002% * 0.3144% (0.28 0.02 0.02) = 0.000% HA ASP- 15 - HA1 GLY 25 28.76 +/- 0.74 0.000% * 0.6768% (0.59 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.476, support = 3.9, residual support = 46.5: HA SER 67 - HA2 GLY 25 5.03 +/- 0.13 99.837% * 97.6630% (0.48 3.90 46.55) = 99.999% kept HA LEU 61 - HA2 GLY 25 15.65 +/- 0.38 0.112% * 0.5005% (0.48 0.02 0.02) = 0.001% HA ARG+ 47 - HA2 GLY 25 20.12 +/- 0.34 0.025% * 0.6032% (0.57 0.02 0.02) = 0.000% HA PRO 17 - HA2 GLY 25 23.57 +/- 0.60 0.010% * 0.5770% (0.55 0.02 0.02) = 0.000% HA THR 42 - HA2 GLY 25 22.03 +/- 0.34 0.014% * 0.1559% (0.15 0.02 0.02) = 0.000% HA ASP- 15 - HA2 GLY 25 29.00 +/- 0.71 0.003% * 0.5005% (0.48 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.04 A, kept. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.34, residual support = 104.6: QD TYR 22 - HD2 PRO 23 3.45 +/- 0.12 99.952% * 99.5065% (0.49 6.34 104.61) = 100.000% kept QD TYR 77 - HD2 PRO 23 12.43 +/- 0.22 0.046% * 0.3031% (0.47 0.02 0.02) = 0.000% HD22 ASN 88 - HD2 PRO 23 23.35 +/- 0.68 0.001% * 0.1905% (0.30 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 5.77, residual support = 104.6: QD TYR 22 - HD3 PRO 23 3.03 +/- 0.16 99.968% * 99.4897% (0.45 5.77 104.61) = 100.000% kept QD TYR 77 - HD3 PRO 23 11.76 +/- 0.22 0.031% * 0.3702% (0.48 0.02 0.02) = 0.000% HD22 ASN 88 - HD3 PRO 23 22.52 +/- 0.72 0.001% * 0.1402% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.54, residual support = 33.4: HN MET 26 - HG3 PRO 23 2.69 +/- 0.18 99.979% * 99.5729% (0.34 6.54 33.45) = 100.000% kept HN LYS+ 66 - HG3 PRO 23 11.24 +/- 0.19 0.020% * 0.0497% (0.06 0.02 0.02) = 0.000% HE21 GLN 49 - HG3 PRO 23 21.48 +/- 0.30 0.000% * 0.1693% (0.19 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 PRO 23 62.84 +/-12.90 0.000% * 0.2082% (0.23 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.348, support = 5.03, residual support = 14.9: HN ALA 24 - HG3 PRO 23 5.12 +/- 0.06 99.425% * 99.1773% (0.35 5.03 14.90) = 99.998% kept HN ALA 65 - HG3 PRO 23 12.22 +/- 0.45 0.557% * 0.3940% (0.35 0.02 0.02) = 0.002% HD21 ASN 12 - HG3 PRO 23 22.32 +/- 0.41 0.015% * 0.1018% (0.09 0.02 0.02) = 0.000% HN LYS+ 109 - HG3 PRO 23 37.37 +/- 9.04 0.004% * 0.3269% (0.29 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.03 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 3.59, residual support = 33.4: HN MET 26 - HG2 PRO 23 4.29 +/- 0.18 99.861% * 99.2240% (0.91 3.59 33.45) = 100.000% kept HN LYS+ 66 - HG2 PRO 23 12.99 +/- 0.19 0.135% * 0.0902% (0.15 0.02 0.02) = 0.000% HE21 GLN 49 - HG2 PRO 23 22.64 +/- 0.30 0.005% * 0.3076% (0.51 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 PRO 23 62.66 +/-13.14 0.000% * 0.3782% (0.62 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1537 (4.78, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - QB ALA 24 13.73 +/- 0.22 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.90 A violated in 20 structures by 8.83 A, eliminated. Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.57, residual support = 57.2: QE TYR 5 - QB ALA 24 2.40 +/- 0.14 100.000% *100.0000% (0.95 3.57 57.15) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1539 (6.71, 0.62, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 57.2: QD TYR 5 - QB ALA 24 3.14 +/- 0.14 99.982% * 99.6280% (1.00 4.48 57.15) = 100.000% kept QD PHE 51 - QB ALA 24 13.20 +/- 0.27 0.018% * 0.3720% (0.84 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1540 (7.42, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.39, residual support = 25.8: HN MET 26 - QB ALA 24 4.73 +/- 0.08 99.957% * 99.3849% (0.98 4.39 25.82) = 100.000% kept HE21 GLN 49 - QB ALA 24 17.32 +/- 0.44 0.042% * 0.2800% (0.61 0.02 0.02) = 0.000% HZ2 TRP 117 - QB ALA 24 55.58 +/-11.88 0.000% * 0.3352% (0.73 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1541 (7.99, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.74, residual support = 19.3: O HN ALA 24 - QB ALA 24 2.14 +/- 0.03 99.994% * 98.7266% (0.84 3.74 19.28) = 100.000% kept HN ALA 65 - QB ALA 24 10.91 +/- 0.22 0.006% * 0.6304% (1.00 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 24 20.02 +/- 0.46 0.000% * 0.2598% (0.41 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 24 35.17 +/- 8.02 0.000% * 0.3832% (0.61 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1542 (8.12, 0.62, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.28, residual support = 25.6: HN GLY 25 - QB ALA 24 3.34 +/- 0.13 94.724% * 98.3920% (0.87 5.28 25.55) = 99.990% kept HN THR 2 - QB ALA 24 6.71 +/- 0.69 1.883% * 0.3119% (0.73 0.02 0.02) = 0.006% HN LEU 71 - QB ALA 24 5.88 +/- 0.12 3.320% * 0.1071% (0.25 0.02 0.02) = 0.004% HN GLU- 8 - QB ALA 24 11.26 +/- 0.13 0.066% * 0.4286% (1.00 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 24 20.95 +/- 3.56 0.006% * 0.2091% (0.49 0.02 0.02) = 0.000% HN THR 106 - QB ALA 24 30.11 +/- 6.87 0.001% * 0.1926% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QB ALA 24 57.15 +/-11.26 0.000% * 0.3588% (0.84 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1543 (8.45, 0.62, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.79, residual support = 39.5: HN LYS+ 69 - QB ALA 24 2.89 +/- 0.09 99.996% * 99.3110% (0.95 5.79 39.52) = 100.000% kept HN SER 95 - QB ALA 24 16.61 +/- 0.54 0.003% * 0.0718% (0.20 0.02 0.02) = 0.000% HN ASP- 15 - QB ALA 24 23.04 +/- 0.32 0.000% * 0.3597% (0.99 0.02 0.02) = 0.000% HN ALA 13 - QB ALA 24 21.08 +/- 0.27 0.001% * 0.0808% (0.22 0.02 0.02) = 0.000% HN GLU- 89 - QB ALA 24 24.19 +/- 0.62 0.000% * 0.1767% (0.49 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.86, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.31, residual support = 57.2: HN TYR 5 - QB ALA 24 4.08 +/- 0.19 99.871% * 99.5782% (1.00 5.31 57.15) = 100.000% kept HN MET 18 - QB ALA 24 16.25 +/- 0.40 0.026% * 0.3473% (0.92 0.02 0.02) = 0.000% HN THR 62 - QB ALA 24 12.95 +/- 0.25 0.103% * 0.0745% (0.20 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 3.3, residual support = 57.2: T QE TYR 5 - HA ALA 24 3.05 +/- 0.25 100.000% *100.0000% (0.43 3.30 57.15) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 4.0, residual support = 57.2: T QD TYR 5 - HA ALA 24 2.93 +/- 0.17 99.993% * 99.4846% (0.56 4.00 57.15) = 100.000% kept QD PHE 51 - HA ALA 24 14.46 +/- 0.30 0.007% * 0.5154% (0.58 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 4.79, residual support = 25.8: HN MET 26 - HA ALA 24 4.03 +/- 0.17 99.990% * 99.4359% (0.58 4.79 25.82) = 100.000% kept HE21 GLN 49 - HA ALA 24 18.94 +/- 0.47 0.010% * 0.2567% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA ALA 24 66.22 +/-13.58 0.000% * 0.3074% (0.43 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 3.46, residual support = 19.3: O HN ALA 24 - HA ALA 24 2.82 +/- 0.03 99.976% * 98.8545% (0.59 3.46 19.28) = 100.000% kept HN ALA 65 - HA ALA 24 11.40 +/- 0.27 0.023% * 0.5318% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 21.84 +/- 0.52 0.000% * 0.1140% (0.12 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 24 41.37 +/- 8.95 0.000% * 0.4997% (0.52 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.589, support = 5.02, residual support = 25.6: O HN GLY 25 - HA ALA 24 3.32 +/- 0.08 99.747% * 98.7441% (0.59 5.02 25.55) = 99.999% kept HN THR 2 - HA ALA 24 9.68 +/- 1.16 0.207% * 0.1932% (0.29 0.02 0.02) = 0.000% HN GLU- 8 - HA ALA 24 12.11 +/- 0.19 0.043% * 0.3560% (0.53 0.02 0.02) = 0.000% HN TYR 100 - HA ALA 24 23.53 +/- 3.96 0.003% * 0.2883% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 35.09 +/- 7.63 0.000% * 0.0990% (0.15 0.02 0.02) = 0.000% HN LYS+ 119 - HA ALA 24 68.14 +/-12.76 0.000% * 0.2408% (0.36 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 60.12 +/-12.09 0.000% * 0.0786% (0.12 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 6.62, residual support = 39.5: HN LYS+ 69 - HA ALA 24 3.06 +/- 0.10 99.999% * 99.3920% (0.50 6.62 39.52) = 100.000% kept HN GLU- 89 - HA ALA 24 26.84 +/- 0.70 0.000% * 0.3470% (0.57 0.02 0.02) = 0.000% HN ASP- 15 - HA ALA 24 25.75 +/- 0.38 0.000% * 0.2611% (0.43 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 3.74, residual support = 57.2: HN TYR 5 - HA ALA 24 4.39 +/- 0.27 99.846% * 99.4025% (0.59 3.74 57.15) = 100.000% kept HN THR 62 - HA ALA 24 13.48 +/- 0.33 0.131% * 0.1055% (0.12 0.02 0.02) = 0.000% HN MET 18 - HA ALA 24 17.83 +/- 0.51 0.023% * 0.4920% (0.55 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.55, residual support = 40.4: O HN MET 26 - HA1 GLY 25 3.52 +/- 0.05 99.998% * 99.5120% (0.60 5.55 40.35) = 100.000% kept HE21 GLN 49 - HA1 GLY 25 21.35 +/- 0.45 0.002% * 0.2221% (0.37 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 64.18 +/-13.66 0.000% * 0.2659% (0.45 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 4.19, residual support = 19.7: O HN GLY 25 - HA1 GLY 25 2.94 +/- 0.02 99.776% * 98.4853% (0.58 4.19 19.69) = 100.000% kept HN THR 2 - HA1 GLY 25 9.08 +/- 1.65 0.208% * 0.1239% (0.15 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 20.75 +/- 4.60 0.013% * 0.4702% (0.58 0.02 0.02) = 0.000% HN GLU- 8 - HA1 GLY 25 16.31 +/- 0.17 0.003% * 0.3215% (0.40 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 34.67 +/- 8.32 0.000% * 0.0870% (0.11 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 48.61 +/-11.08 0.000% * 0.1382% (0.17 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 58.00 +/-12.02 0.000% * 0.2043% (0.25 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 66.17 +/-12.66 0.000% * 0.1695% (0.21 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 1.17, residual support = 5.76: HN LYS+ 69 - HA1 GLY 25 4.08 +/- 0.17 99.998% * 97.1432% (0.61 1.17 5.76) = 100.000% kept HN ASP- 15 - HA1 GLY 25 29.08 +/- 0.31 0.001% * 1.5802% (0.58 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 25 28.83 +/- 0.61 0.001% * 1.2766% (0.47 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 5.05, residual support = 40.4: O HN MET 26 - HA2 GLY 25 3.13 +/- 0.09 99.999% * 99.4644% (0.58 5.05 40.35) = 100.000% kept HE21 GLN 49 - HA2 GLY 25 22.46 +/- 0.40 0.001% * 0.2438% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 63.49 +/-13.71 0.000% * 0.2918% (0.43 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 3.45, residual support = 19.7: O HN GLY 25 - HA2 GLY 25 2.37 +/- 0.05 99.799% * 98.1685% (0.56 3.45 19.69) = 100.000% kept HN THR 2 - HA2 GLY 25 7.94 +/- 1.87 0.196% * 0.1498% (0.15 0.02 0.02) = 0.000% HN TYR 100 - HA2 GLY 25 20.73 +/- 4.80 0.004% * 0.5685% (0.56 0.02 0.02) = 0.000% HN GLU- 8 - HA2 GLY 25 16.62 +/- 0.20 0.001% * 0.3888% (0.38 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 33.98 +/- 8.73 0.000% * 0.1052% (0.10 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 47.87 +/-11.28 0.000% * 0.1671% (0.17 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 57.27 +/-12.14 0.000% * 0.2471% (0.24 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 65.48 +/-12.68 0.000% * 0.2050% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 0.02, residual support = 5.75: HN LYS+ 69 - HA2 GLY 25 5.53 +/- 0.15 99.893% * 33.2570% (0.56 0.02 5.76) = 99.972% kept HN SER 95 - HA2 GLY 25 17.90 +/- 0.49 0.089% * 6.9575% (0.12 0.02 0.02) = 0.019% HN ASP- 15 - HA2 GLY 25 29.17 +/- 0.31 0.005% * 34.8457% (0.59 0.02 0.02) = 0.005% HN GLU- 89 - HA2 GLY 25 29.63 +/- 0.58 0.004% * 17.1127% (0.29 0.02 0.02) = 0.002% HN ALA 13 - HA2 GLY 25 26.10 +/- 0.34 0.009% * 7.8271% (0.13 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 3.64, residual support = 46.0: HD3 PRO 23 - HG2 MET 26 3.82 +/- 0.39 80.851% * 37.3301% (0.95 2.95 33.45) = 72.371% kept HB3 SER 27 - HG2 MET 26 5.13 +/- 0.45 18.588% * 61.9892% (0.86 5.45 78.89) = 27.628% kept HA LYS+ 33 - HG2 MET 26 9.19 +/- 0.28 0.453% * 0.0654% (0.25 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 MET 26 15.55 +/- 0.64 0.020% * 0.2573% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 26 12.89 +/- 0.25 0.059% * 0.0460% (0.17 0.02 0.02) = 0.000% HA VAL 38 - HG2 MET 26 14.94 +/- 0.35 0.024% * 0.0810% (0.30 0.02 0.02) = 0.000% QA GLY 86 - HG2 MET 26 20.69 +/- 0.64 0.004% * 0.1906% (0.72 0.02 0.02) = 0.000% QA GLY 87 - HG2 MET 26 21.82 +/- 0.73 0.003% * 0.0405% (0.15 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.195, support = 3.8, residual support = 33.4: T HD3 PRO 23 - HB3 MET 26 2.48 +/- 0.37 97.933% * 91.9343% (0.19 3.80 33.45) = 99.979% kept HB3 SER 27 - HB3 MET 26 6.36 +/- 0.42 0.689% * 1.2647% (0.51 0.02 78.89) = 0.010% HA LEU 68 - HB3 MET 26 6.00 +/- 0.64 0.995% * 0.7808% (0.31 0.02 54.40) = 0.009% HB3 SER 67 - HB3 MET 26 6.62 +/- 0.31 0.359% * 0.5941% (0.24 0.02 7.68) = 0.002% HA LYS+ 33 - HB3 MET 26 11.19 +/- 0.33 0.017% * 1.6475% (0.66 0.02 0.02) = 0.000% HA VAL 38 - HB3 MET 26 16.19 +/- 0.33 0.002% * 1.7072% (0.69 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 MET 26 14.66 +/- 0.61 0.003% * 0.5376% (0.22 0.02 0.02) = 0.000% HB3 SER 45 - HB3 MET 26 20.17 +/- 0.50 0.000% * 0.7808% (0.31 0.02 0.02) = 0.000% HA VAL 39 - HB3 MET 26 17.86 +/- 0.30 0.001% * 0.2687% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 MET 26 37.22 +/- 8.29 0.000% * 0.4842% (0.19 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.52, residual support = 162.9: O HN MET 26 - HB3 MET 26 2.43 +/- 0.27 99.999% * 99.5845% (0.69 6.52 162.95) = 100.000% kept HE21 GLN 49 - HB3 MET 26 18.62 +/- 0.67 0.001% * 0.1891% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB3 MET 26 63.64 +/-12.56 0.000% * 0.2264% (0.51 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 6.05, residual support = 78.9: HN SER 27 - HB3 MET 26 3.86 +/- 0.46 99.447% * 99.8598% (0.51 6.05 78.89) = 99.999% kept HN LEU 7 - HB3 MET 26 9.52 +/- 0.33 0.553% * 0.1402% (0.22 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 6.69, residual support = 162.9: HN MET 26 - HG2 MET 26 4.34 +/- 0.18 97.956% * 99.6032% (0.79 6.69 162.95) = 99.998% kept HN LYS+ 66 - HG2 MET 26 8.39 +/- 0.57 2.020% * 0.1034% (0.27 0.02 0.02) = 0.002% HE21 GLN 49 - HG2 MET 26 17.42 +/- 0.62 0.024% * 0.1268% (0.34 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 MET 26 63.44 +/-11.97 0.000% * 0.1667% (0.44 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.04 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 2.54, residual support = 4.7: HN LEU 31 - HG2 MET 26 3.22 +/- 0.44 99.686% * 92.1815% (0.60 2.54 4.70) = 99.997% kept HN GLY 64 - HG2 MET 26 8.79 +/- 0.67 0.275% * 0.7737% (0.64 0.02 0.02) = 0.002% HN MET 96 - HG2 MET 26 13.63 +/- 1.07 0.026% * 1.1040% (0.91 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 26 16.62 +/- 2.89 0.010% * 1.1542% (0.95 0.02 0.02) = 0.000% HN GLY 86 - HG2 MET 26 21.09 +/- 0.53 0.002% * 0.7737% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HG2 MET 26 22.62 +/- 0.52 0.001% * 0.8215% (0.68 0.02 0.02) = 0.000% HN TYR 107 - HG2 MET 26 33.35 +/- 6.91 0.000% * 0.8684% (0.72 0.02 0.02) = 0.000% HN GLY 108 - HG2 MET 26 35.71 +/- 7.39 0.000% * 1.1542% (0.95 0.02 0.02) = 0.000% HN SER 113 - HG2 MET 26 47.62 +/- 9.57 0.000% * 0.6771% (0.56 0.02 0.02) = 0.000% HN ALA 116 - HG2 MET 26 57.15 +/-10.44 0.000% * 0.4917% (0.41 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.36, residual support = 78.9: HN SER 27 - HG2 MET 26 3.01 +/- 0.58 99.864% * 99.9611% (0.93 7.36 78.89) = 100.000% kept HN LEU 7 - HG2 MET 26 10.06 +/- 0.46 0.136% * 0.0389% (0.13 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 6.77, residual support = 162.9: HN MET 26 - HG3 MET 26 4.36 +/- 0.06 99.983% * 99.6000% (0.94 6.77 162.95) = 100.000% kept HE21 GLN 49 - HG3 MET 26 18.69 +/- 0.58 0.016% * 0.1821% (0.58 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 MET 26 62.57 +/-11.88 0.000% * 0.2180% (0.69 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.75, residual support = 4.7: HN LEU 31 - HG3 MET 26 3.66 +/- 0.38 99.469% * 77.6746% (0.58 0.75 4.70) = 99.984% kept HN GLY 64 - HG3 MET 26 9.25 +/- 0.47 0.436% * 2.2092% (0.62 0.02 0.02) = 0.012% HN MET 96 - HG3 MET 26 13.36 +/- 1.08 0.051% * 3.1525% (0.88 0.02 0.02) = 0.002% HN LYS+ 99 - HG3 MET 26 15.73 +/- 2.97 0.036% * 3.2957% (0.92 0.02 0.02) = 0.002% HN TYR 107 - HG3 MET 26 32.22 +/- 6.96 0.003% * 2.4798% (0.69 0.02 0.02) = 0.000% HN GLY 86 - HG3 MET 26 21.68 +/- 0.55 0.003% * 2.2092% (0.62 0.02 0.02) = 0.000% HN GLY 87 - HG3 MET 26 23.23 +/- 0.46 0.002% * 2.3458% (0.66 0.02 0.02) = 0.000% HN GLY 108 - HG3 MET 26 34.60 +/- 7.46 0.001% * 3.2957% (0.92 0.02 0.02) = 0.000% HN SER 113 - HG3 MET 26 46.62 +/- 9.51 0.000% * 1.9334% (0.54 0.02 0.02) = 0.000% HN ALA 116 - HG3 MET 26 56.24 +/-10.30 0.000% * 1.4040% (0.39 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.62, residual support = 78.9: HN SER 27 - HG3 MET 26 2.09 +/- 0.21 99.995% * 99.9568% (0.90 6.62 78.89) = 100.000% kept HN LEU 7 - HG3 MET 26 11.40 +/- 0.36 0.005% * 0.0432% (0.13 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.84, residual support = 162.9: O HN MET 26 - HB2 MET 26 2.49 +/- 0.27 100.000% * 99.6040% (0.69 6.84 162.95) = 100.000% kept HE21 GLN 49 - HB2 MET 26 19.62 +/- 0.65 0.000% * 0.1802% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 63.18 +/-12.34 0.000% * 0.2158% (0.51 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 6.05, residual support = 78.9: HN SER 27 - HB2 MET 26 3.93 +/- 0.13 99.593% * 99.9528% (0.66 6.05 78.89) = 100.000% kept HN LEU 7 - HB2 MET 26 10.04 +/- 0.55 0.407% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 0.0196, residual support = 0.0196: HN MET 1 - HB2 MET 26 11.12 +/- 2.33 67.109% * 10.5240% (0.17 0.02 0.02) = 51.777% kept HN GLU- 19 - HB2 MET 26 16.07 +/- 0.31 8.481% * 42.1118% (0.70 0.02 0.02) = 26.182% kept HN LEU 61 - HB2 MET 26 14.30 +/- 0.79 17.451% * 11.7347% (0.19 0.02 0.02) = 15.013% kept HN GLU- 94 - HB2 MET 26 17.11 +/- 0.43 5.792% * 11.7347% (0.19 0.02 0.02) = 4.983% kept HN LEU 57 - HB2 MET 26 22.37 +/- 0.79 1.168% * 23.8948% (0.40 0.02 0.02) = 2.045% Distance limit 4.81 A violated in 20 structures by 5.38 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 7.1, residual support = 162.9: O HN MET 26 - HA MET 26 2.75 +/- 0.05 99.848% * 99.4531% (0.80 7.10 162.95) = 100.000% kept HN LYS+ 66 - HA MET 26 8.18 +/- 0.23 0.148% * 0.0973% (0.28 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 21.92 +/- 4.97 0.001% * 0.0742% (0.21 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.26 +/- 0.34 0.001% * 0.1194% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 18.93 +/- 3.41 0.002% * 0.0258% (0.07 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 28.94 +/- 2.42 0.000% * 0.0316% (0.09 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.45 +/-12.36 0.000% * 0.1570% (0.45 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 52.21 +/- 5.30 0.000% * 0.0416% (0.12 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 6.05, residual support = 78.9: O HN SER 27 - HA MET 26 2.40 +/- 0.13 99.993% * 99.7357% (0.72 6.05 78.89) = 100.000% kept HN LEU 7 - HA MET 26 12.34 +/- 0.26 0.006% * 0.1400% (0.31 0.02 0.02) = 0.000% HN SER 27 - HA GLU- 101 18.27 +/- 4.19 0.002% * 0.0872% (0.19 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 29.20 +/- 3.63 0.000% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 5.23, residual support = 33.4: HD3 PRO 23 - HB2 MET 26 2.17 +/- 0.34 99.780% * 98.3759% (0.53 5.23 33.45) = 99.999% kept HB3 SER 27 - HB2 MET 26 6.57 +/- 0.23 0.209% * 0.4911% (0.70 0.02 78.89) = 0.001% HA LYS+ 33 - HB2 MET 26 11.24 +/- 0.32 0.008% * 0.2396% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 MET 26 15.41 +/- 0.69 0.001% * 0.3941% (0.56 0.02 0.02) = 0.000% HA VAL 38 - HB2 MET 26 16.28 +/- 0.40 0.001% * 0.2787% (0.40 0.02 0.02) = 0.000% QA GLY 86 - HB2 MET 26 22.85 +/- 0.58 0.000% * 0.2207% (0.31 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 1.1, residual support = 33.4: T HD2 PRO 23 - HB2 MET 26 3.67 +/- 0.35 99.990% * 97.8029% (0.68 1.10 33.45) = 100.000% kept HA1 GLY 40 - HB2 MET 26 20.12 +/- 0.65 0.005% * 0.9656% (0.37 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 26 31.91 +/- 7.86 0.005% * 0.4086% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HB2 MET 26 51.76 +/-10.51 0.000% * 0.8229% (0.31 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 3.64, residual support = 59.6: HB3 SER 27 - HG3 MET 26 4.43 +/- 0.40 42.458% * 64.1003% (0.95 4.14 78.89) = 57.583% kept HD3 PRO 23 - HG3 MET 26 4.19 +/- 0.16 56.975% * 35.1854% (0.73 2.97 33.45) = 42.415% kept HA LYS+ 33 - HG3 MET 26 9.17 +/- 0.31 0.528% * 0.1510% (0.46 0.02 0.02) = 0.002% HA VAL 38 - HG3 MET 26 15.54 +/- 0.38 0.022% * 0.1757% (0.54 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 MET 26 17.00 +/- 0.51 0.013% * 0.2485% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG3 MET 26 21.21 +/- 0.65 0.003% * 0.1391% (0.43 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.674, support = 5.32, residual support = 158.1: O T HG2 MET 26 - HA MET 26 3.55 +/- 0.14 68.825% * 90.2968% (0.68 5.46 162.95) = 97.051% kept HB2 ASP- 30 - HA MET 26 4.10 +/- 0.22 30.648% * 6.1566% (0.34 0.75 0.02) = 2.947% kept HE2 LYS+ 33 - HA MET 26 10.37 +/- 1.03 0.131% * 0.4802% (0.99 0.02 0.02) = 0.001% HB2 ASP- 70 - HA MET 26 9.21 +/- 0.21 0.231% * 0.1642% (0.34 0.02 0.02) = 0.001% HB2 ASP- 63 - HA MET 26 10.62 +/- 0.49 0.099% * 0.1642% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA GLU- 101 15.67 +/- 2.86 0.018% * 0.1272% (0.26 0.02 0.02) = 0.000% HB2 PHE 51 - HA MET 26 18.46 +/- 0.26 0.003% * 0.4316% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA MET 26 14.29 +/- 1.27 0.020% * 0.0743% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA MET 26 20.27 +/- 0.90 0.002% * 0.4802% (0.99 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 17.76 +/- 3.71 0.010% * 0.0435% (0.09 0.02 0.02) = 0.000% T HG2 MET 26 - HA GLU- 101 20.28 +/- 3.98 0.004% * 0.0875% (0.18 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 20.62 +/- 1.01 0.002% * 0.1106% (0.23 0.02 0.02) = 0.000% HB2 ASP- 55 - HA MET 26 24.91 +/- 0.35 0.001% * 0.2725% (0.56 0.02 0.02) = 0.000% HB3 TYR 107 - HA MET 26 33.87 +/- 7.43 0.000% * 0.4175% (0.86 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 20.55 +/- 2.70 0.003% * 0.0435% (0.09 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 23.36 +/- 4.60 0.002% * 0.0435% (0.09 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 26.20 +/- 0.46 0.000% * 0.2158% (0.45 0.02 0.02) = 0.000% HB2 PHE 51 - HA GLU- 101 32.21 +/- 2.55 0.000% * 0.1143% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 33.95 +/- 2.96 0.000% * 0.1272% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 31.98 +/- 4.54 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% HB3 PHE 16 - HA GLU- 101 36.72 +/- 3.38 0.000% * 0.0571% (0.12 0.02 0.02) = 0.000% HB2 ASP- 55 - HA GLU- 101 39.21 +/- 2.71 0.000% * 0.0722% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.54, residual support = 162.9: O T HG3 MET 26 - HA MET 26 2.58 +/- 0.20 99.998% * 99.6839% (0.99 5.54 162.95) = 100.000% kept T HG3 MET 26 - HA GLU- 101 19.17 +/- 4.16 0.002% * 0.0953% (0.26 0.02 0.02) = 0.000% HB3 ASP- 83 - HA MET 26 22.59 +/- 0.24 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 25.34 +/- 0.30 0.000% * 0.0632% (0.17 0.02 0.02) = 0.000% HB3 ASP- 83 - HA GLU- 101 26.41 +/- 4.51 0.000% * 0.0295% (0.08 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 39.00 +/- 2.61 0.000% * 0.0167% (0.05 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.776, support = 4.95, residual support = 130.7: O T HB2 MET 26 - HA MET 26 2.57 +/- 0.24 35.385% * 83.5131% (0.92 5.50 162.95) = 78.128% kept O T QG GLU- 101 - HA GLU- 101 2.34 +/- 0.41 63.259% * 13.0721% (0.26 3.00 15.49) = 21.863% kept HG LEU 68 - HA MET 26 5.32 +/- 1.04 0.807% * 0.3038% (0.92 0.02 54.40) = 0.006% HB2 LEU 68 - HA MET 26 6.59 +/- 0.72 0.151% * 0.3226% (0.98 0.02 54.40) = 0.001% T QG GLU- 98 - HA GLU- 101 6.78 +/- 1.42 0.377% * 0.0864% (0.26 0.02 0.02) = 0.001% T HG2 GLU- 3 - HA MET 26 10.77 +/- 1.34 0.007% * 0.2855% (0.86 0.02 0.02) = 0.000% T QG GLU- 98 - HA MET 26 13.90 +/- 3.87 0.006% * 0.3262% (0.99 0.02 0.02) = 0.000% T QG GLU- 101 - HA MET 26 17.21 +/- 4.84 0.002% * 0.3291% (1.00 0.02 0.02) = 0.000% HB ILE 48 - HA MET 26 12.96 +/- 0.26 0.002% * 0.1602% (0.49 0.02 0.02) = 0.000% HB2 GLU- 36 - HA MET 26 14.48 +/- 0.68 0.001% * 0.2390% (0.72 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA MET 26 18.62 +/- 0.69 0.000% * 0.3226% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 16.42 +/- 0.76 0.001% * 0.1123% (0.34 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 19.45 +/- 3.45 0.000% * 0.0633% (0.19 0.02 0.02) = 0.000% T QG GLU- 89 - HA MET 26 21.52 +/- 0.59 0.000% * 0.3038% (0.92 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 19.50 +/- 3.88 0.001% * 0.0297% (0.09 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 21.16 +/- 4.52 0.000% * 0.0804% (0.24 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 22.95 +/- 3.99 0.000% * 0.0804% (0.24 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 24.61 +/- 4.14 0.000% * 0.0854% (0.26 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 22.61 +/- 2.15 0.000% * 0.0424% (0.13 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 26.45 +/- 3.10 0.000% * 0.0804% (0.24 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 29.17 +/- 5.60 0.000% * 0.0756% (0.23 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 33.54 +/- 3.96 0.000% * 0.0854% (0.26 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.97, support = 5.16, residual support = 158.9: O T HB3 MET 26 - HA MET 26 2.95 +/- 0.21 65.507% * 92.2816% (0.99 5.30 162.95) = 97.505% kept HG3 PRO 23 - HA MET 26 3.41 +/- 0.14 29.257% * 5.2720% (0.15 1.96 33.45) = 2.488% QG MET 102 - HA GLU- 101 4.99 +/- 0.73 5.072% * 0.0802% (0.23 0.02 8.58) = 0.007% QG MET 102 - HA MET 26 19.89 +/- 5.38 0.030% * 0.3029% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA MET 26 10.14 +/- 0.37 0.041% * 0.2118% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA MET 26 9.22 +/- 0.26 0.072% * 0.1078% (0.31 0.02 0.02) = 0.000% HB ILE 9 - HA MET 26 16.23 +/- 0.69 0.003% * 0.2669% (0.76 0.02 0.02) = 0.000% HB2 GLU- 19 - HA MET 26 17.25 +/- 0.27 0.002% * 0.3370% (0.96 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 17.28 +/- 1.01 0.002% * 0.1837% (0.52 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 16.38 +/- 0.58 0.002% * 0.1191% (0.34 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 14.53 +/- 0.75 0.005% * 0.0539% (0.15 0.02 0.02) = 0.000% T HB3 MET 26 - HA GLU- 101 21.45 +/- 4.49 0.001% * 0.0923% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 17.25 +/- 3.22 0.003% * 0.0285% (0.08 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 23.61 +/- 0.80 0.000% * 0.2669% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 21.88 +/- 3.53 0.001% * 0.0561% (0.16 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 22.31 +/- 3.82 0.001% * 0.0487% (0.14 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 19.08 +/- 3.49 0.002% * 0.0143% (0.04 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 21.90 +/- 5.05 0.001% * 0.0143% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 24.32 +/- 1.96 0.000% * 0.0315% (0.09 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 28.89 +/- 3.01 0.000% * 0.0707% (0.20 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 101 32.48 +/- 3.67 0.000% * 0.0892% (0.25 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 36.79 +/- 3.28 0.000% * 0.0707% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1581 (1.83, 2.95, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.852, support = 0.0195, residual support = 0.128: HG2 LYS+ 32 - HG2 MET 26 6.80 +/- 0.28 54.336% * 17.7134% (0.98 0.02 0.16) = 66.457% kept QB LYS+ 32 - HG2 MET 26 7.78 +/- 0.37 24.657% * 7.9591% (0.44 0.02 0.16) = 13.550% kept HG LEU 35 - HG2 MET 26 8.88 +/- 0.80 12.234% * 14.2153% (0.79 0.02 0.02) = 12.008% kept HB2 LEU 35 - HG2 MET 26 10.25 +/- 0.97 5.606% * 14.2153% (0.79 0.02 0.02) = 5.503% kept HB2 LEU 50 - HG2 MET 26 13.39 +/- 0.67 0.958% * 17.1326% (0.95 0.02 0.02) = 1.133% T HB3 MET 46 - HG2 MET 26 12.42 +/- 0.52 1.480% * 10.7676% (0.60 0.02 0.02) = 1.100% HB VAL 82 - HG2 MET 26 16.75 +/- 0.67 0.248% * 7.9591% (0.44 0.02 0.02) = 0.136% HB2 LYS+ 58 - HG2 MET 26 15.39 +/- 0.77 0.414% * 2.7392% (0.15 0.02 0.02) = 0.078% HG3 PRO 17 - HG2 MET 26 20.99 +/- 1.06 0.067% * 7.2984% (0.41 0.02 0.02) = 0.034% Distance limit 4.11 A violated in 20 structures by 2.05 A, eliminated. Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.807, support = 1.11, residual support = 4.7: HB3 LEU 31 - HG2 MET 26 2.98 +/- 0.58 94.061% * 50.4093% (0.82 1.08 4.70) = 95.429% kept HG LEU 31 - HG2 MET 26 5.17 +/- 0.62 5.251% * 43.1568% (0.44 1.72 4.70) = 4.561% kept QG LYS+ 21 - HG2 MET 26 8.87 +/- 0.95 0.320% * 0.7667% (0.68 0.02 0.02) = 0.005% HG13 ILE 79 - HG2 MET 26 9.20 +/- 0.55 0.150% * 1.1161% (0.99 0.02 0.02) = 0.003% HG12 ILE 48 - HG2 MET 26 9.19 +/- 0.76 0.157% * 0.3807% (0.34 0.02 0.02) = 0.001% T HG LEU 50 - HG2 MET 26 12.20 +/- 0.63 0.029% * 0.7220% (0.64 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 MET 26 16.36 +/- 3.42 0.013% * 1.1161% (0.99 0.02 0.02) = 0.000% QG2 THR 10 - HG2 MET 26 14.63 +/- 0.36 0.011% * 0.5137% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 MET 26 15.51 +/- 0.68 0.007% * 0.2934% (0.26 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 MET 26 18.20 +/- 1.26 0.003% * 0.4189% (0.37 0.02 0.02) = 0.000% QB ALA 116 - HG2 MET 26 48.45 +/- 8.51 0.000% * 1.1062% (0.98 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.82, residual support = 54.4: QD1 LEU 68 - HG2 MET 26 3.44 +/- 0.45 94.042% * 97.2932% (0.88 6.82 54.40) = 99.989% kept QD1 LEU 7 - HG2 MET 26 6.19 +/- 0.52 3.033% * 0.0983% (0.30 0.02 0.02) = 0.003% QG2 ILE 79 - HG2 MET 26 7.51 +/- 0.41 0.987% * 0.2433% (0.75 0.02 0.02) = 0.003% QD1 ILE 9 - HG2 MET 26 8.34 +/- 0.52 0.582% * 0.3183% (0.99 0.02 0.02) = 0.002% HG LEU 71 - HG2 MET 26 8.12 +/- 0.73 0.615% * 0.1931% (0.60 0.02 0.02) = 0.001% QD2 LEU 37 - HG2 MET 26 9.48 +/- 0.92 0.360% * 0.2659% (0.82 0.02 0.02) = 0.001% QG2 ILE 9 - HG2 MET 26 10.74 +/- 0.59 0.133% * 0.3120% (0.97 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 26 10.24 +/- 0.64 0.153% * 0.1675% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 MET 26 13.80 +/- 0.32 0.027% * 0.3072% (0.95 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 MET 26 13.65 +/- 0.59 0.030% * 0.2549% (0.79 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 MET 26 14.98 +/- 0.51 0.018% * 0.3155% (0.98 0.02 0.02) = 0.000% QG2 THR 10 - HG2 MET 26 14.63 +/- 0.36 0.019% * 0.2308% (0.72 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 5 chemical-shift based assignments, quality = 0.37, support = 3.45, residual support = 54.4: QD2 LEU 68 - HG2 MET 26 2.62 +/- 0.51 98.926% * 96.8081% (0.37 3.45 54.40) = 99.989% kept QD1 LEU 35 - HG2 MET 26 6.83 +/- 0.44 0.469% * 1.0279% (0.68 0.02 0.02) = 0.005% QB ALA 24 - HG2 MET 26 7.60 +/- 0.35 0.239% * 1.1982% (0.79 0.02 25.82) = 0.003% QG1 VAL 4 - HG2 MET 26 7.47 +/- 0.36 0.361% * 0.7284% (0.48 0.02 0.02) = 0.003% QG2 THR 10 - HG2 MET 26 14.63 +/- 0.36 0.005% * 0.2374% (0.16 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1585 (2.19, 2.42, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 5.4, residual support = 162.9: O T HB2 MET 26 - HG3 MET 26 2.77 +/- 0.17 95.324% * 97.0553% (0.86 5.40 162.95) = 99.985% kept HG LEU 68 - HG3 MET 26 5.42 +/- 0.94 2.812% * 0.3592% (0.86 0.02 54.40) = 0.011% HG2 PRO 23 - HG3 MET 26 5.74 +/- 0.30 1.385% * 0.1646% (0.39 0.02 33.45) = 0.002% HB2 LEU 68 - HG3 MET 26 7.02 +/- 0.33 0.394% * 0.3207% (0.76 0.02 54.40) = 0.001% QG GLU- 98 - HG3 MET 26 13.49 +/- 3.45 0.035% * 0.2429% (0.58 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 MET 26 12.35 +/- 1.31 0.015% * 0.3788% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 MET 26 13.97 +/- 0.71 0.007% * 0.3345% (0.80 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 16.93 +/- 4.19 0.007% * 0.2751% (0.66 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 MET 26 12.00 +/- 0.74 0.016% * 0.0999% (0.24 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 MET 26 17.32 +/- 0.74 0.002% * 0.3207% (0.76 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 19.63 +/- 0.86 0.001% * 0.3592% (0.86 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 16.36 +/- 0.54 0.002% * 0.0892% (0.21 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1586 (1.83, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 0.0195, residual support = 0.132: HG2 LYS+ 32 - HG3 MET 26 7.20 +/- 0.40 58.257% * 17.7134% (0.95 0.02 0.16) = 70.403% kept QB LYS+ 32 - HG3 MET 26 8.36 +/- 0.41 23.921% * 7.9591% (0.43 0.02 0.16) = 12.989% kept HG LEU 35 - HG3 MET 26 9.91 +/- 0.99 9.638% * 14.2153% (0.76 0.02 0.02) = 9.348% kept HB2 LEU 35 - HG3 MET 26 11.12 +/- 1.02 5.020% * 14.2153% (0.76 0.02 0.02) = 4.869% kept HB3 MET 46 - HG3 MET 26 12.99 +/- 0.60 1.713% * 10.7676% (0.58 0.02 0.02) = 1.258% HB2 LEU 50 - HG3 MET 26 14.86 +/- 0.52 0.762% * 17.1326% (0.92 0.02 0.02) = 0.891% HB VAL 82 - HG3 MET 26 17.85 +/- 0.74 0.258% * 7.9591% (0.43 0.02 0.02) = 0.140% HB2 LYS+ 58 - HG3 MET 26 16.83 +/- 0.60 0.363% * 2.7392% (0.15 0.02 0.02) = 0.068% HG3 PRO 17 - HG3 MET 26 22.36 +/- 0.98 0.068% * 7.2984% (0.39 0.02 0.02) = 0.034% Distance limit 3.65 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.67, support = 5.1, residual support = 156.7: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 68.669% * 88.2930% (0.70 5.17 162.95) = 95.138% kept T HG3 PRO 23 - HB2 MET 26 2.14 +/- 0.51 31.320% * 9.8920% (0.11 3.74 33.45) = 4.862% kept HB3 LYS+ 34 - HB2 MET 26 8.57 +/- 0.41 0.005% * 0.2078% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 8.99 +/- 0.35 0.004% * 0.1057% (0.22 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 21.34 +/- 5.13 0.000% * 0.2972% (0.61 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 14.15 +/- 0.72 0.000% * 0.2618% (0.53 0.02 0.02) = 0.000% HB2 GLU- 19 - HB2 MET 26 14.82 +/- 0.36 0.000% * 0.3306% (0.68 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 16.56 +/- 0.95 0.000% * 0.1802% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 36 - HB2 MET 26 13.96 +/- 0.77 0.000% * 0.0529% (0.11 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 16.22 +/- 0.96 0.000% * 0.1169% (0.24 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 21.38 +/- 0.83 0.000% * 0.2618% (0.53 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1588 (0.84, 2.19, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 3.45, residual support = 54.4: T QD1 LEU 68 - HB2 MET 26 3.29 +/- 0.62 98.779% * 93.0347% (0.45 3.45 54.40) = 99.991% kept QG2 ILE 79 - HB2 MET 26 9.09 +/- 0.45 0.285% * 0.8052% (0.68 0.02 0.02) = 0.002% QD1 ILE 9 - HB2 MET 26 9.29 +/- 0.41 0.264% * 0.7483% (0.63 0.02 0.02) = 0.002% HG LEU 71 - HB2 MET 26 9.16 +/- 0.64 0.254% * 0.7237% (0.61 0.02 0.02) = 0.002% QD2 LEU 37 - HB2 MET 26 10.57 +/- 0.70 0.130% * 0.4724% (0.40 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 MET 26 11.96 +/- 0.47 0.063% * 0.8052% (0.68 0.02 0.02) = 0.001% T QD1 LEU 50 - HB2 MET 26 11.11 +/- 0.84 0.081% * 0.2320% (0.19 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 MET 26 10.68 +/- 0.84 0.103% * 0.1651% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 MET 26 15.58 +/- 0.44 0.012% * 0.8178% (0.69 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 MET 26 15.78 +/- 0.47 0.012% * 0.8178% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HB2 MET 26 16.01 +/- 0.51 0.010% * 0.5886% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 MET 26 17.15 +/- 0.39 0.007% * 0.7893% (0.66 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 6.24, residual support = 54.4: QD1 LEU 68 - HB3 MET 26 2.44 +/- 0.44 99.652% * 96.0311% (0.45 6.25 54.40) = 99.999% kept T QG2 ILE 79 - HB3 MET 26 8.41 +/- 0.40 0.083% * 0.4588% (0.68 0.02 0.02) = 0.000% HG LEU 71 - HB3 MET 26 8.26 +/- 0.56 0.087% * 0.4124% (0.61 0.02 0.02) = 0.000% T QD1 ILE 9 - HB3 MET 26 8.86 +/- 0.45 0.062% * 0.4264% (0.63 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 MET 26 10.68 +/- 0.83 0.033% * 0.2692% (0.40 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 MET 26 11.61 +/- 0.58 0.012% * 0.4588% (0.68 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 MET 26 10.20 +/- 0.59 0.026% * 0.1322% (0.19 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 MET 26 9.77 +/- 0.53 0.036% * 0.0941% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 MET 26 15.24 +/- 0.34 0.003% * 0.4660% (0.69 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 MET 26 15.25 +/- 0.57 0.003% * 0.4660% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HB3 MET 26 15.41 +/- 0.45 0.002% * 0.3354% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 MET 26 16.67 +/- 0.56 0.001% * 0.4497% (0.66 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.176, support = 2.86, residual support = 52.3: QD2 LEU 68 - HB3 MET 26 2.83 +/- 0.94 94.125% * 26.1820% (0.14 2.96 54.40) = 92.844% kept QB ALA 24 - HB3 MET 26 6.03 +/- 0.30 2.588% * 72.6172% (0.68 1.68 25.82) = 7.080% kept QG1 VAL 4 - HB3 MET 26 6.08 +/- 0.35 2.872% * 0.6498% (0.51 0.02 0.02) = 0.070% QD1 LEU 35 - HB3 MET 26 8.04 +/- 0.43 0.407% * 0.4012% (0.31 0.02 0.02) = 0.006% QG2 THR 10 - HB3 MET 26 15.41 +/- 0.45 0.009% * 0.1499% (0.12 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 3.69, residual support = 47.0: O T HA SER 27 - HB2 SER 27 2.50 +/- 0.13 99.884% * 97.9503% (0.71 3.69 47.00) = 99.999% kept HA ASP- 63 - HB2 SER 27 7.76 +/- 0.37 0.115% * 0.6573% (0.87 0.02 0.02) = 0.001% HA ASP- 52 - HB2 SER 27 20.41 +/- 0.26 0.000% * 0.3656% (0.49 0.02 0.02) = 0.000% HA ASN 88 - HB2 SER 27 23.63 +/- 0.49 0.000% * 0.6887% (0.91 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 27 21.54 +/- 0.30 0.000% * 0.3382% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1592 (3.91, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.69, residual support = 47.0: O T HB3 SER 27 - HB2 SER 27 1.75 +/- 0.00 99.992% * 98.3347% (0.91 3.69 47.00) = 100.000% kept HD3 PRO 23 - HB2 SER 27 9.11 +/- 0.18 0.005% * 0.4305% (0.74 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 27 10.34 +/- 0.34 0.002% * 0.2411% (0.41 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 SER 27 19.47 +/- 0.38 0.000% * 0.4491% (0.77 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 27 18.61 +/- 0.29 0.000% * 0.2829% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HB2 SER 27 20.74 +/- 0.61 0.000% * 0.2617% (0.45 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1593 (4.30, 3.91, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 3.69, residual support = 47.0: O T HB2 SER 27 - HB3 SER 27 1.75 +/- 0.00 99.993% * 98.0301% (0.97 3.69 47.00) = 100.000% kept HA SER 95 - HB3 SER 27 9.23 +/- 0.68 0.005% * 0.2066% (0.38 0.02 0.02) = 0.000% HB THR 62 - HB3 SER 27 12.17 +/- 0.68 0.001% * 0.1373% (0.25 0.02 0.02) = 0.000% HA LEU 35 - HB3 SER 27 13.48 +/- 0.62 0.001% * 0.0849% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HB3 SER 27 18.09 +/- 0.80 0.000% * 0.4598% (0.84 0.02 0.02) = 0.000% HA ASP- 75 - HB3 SER 27 15.73 +/- 0.51 0.000% * 0.1226% (0.22 0.02 0.02) = 0.000% HA ASP- 55 - HB3 SER 27 23.03 +/- 0.34 0.000% * 0.2263% (0.41 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 SER 27 37.18 +/- 6.74 0.000% * 0.4207% (0.76 0.02 0.02) = 0.000% HA THR 111 - HB3 SER 27 42.60 +/- 8.16 0.000% * 0.3117% (0.57 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.70, 3.91, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.8, residual support = 47.0: O T HA SER 27 - HB3 SER 27 2.90 +/- 0.29 99.880% * 97.0838% (0.53 3.80 47.00) = 99.999% kept HA ASP- 63 - HB3 SER 27 9.09 +/- 0.46 0.118% * 0.9683% (1.00 0.02 0.02) = 0.001% HA ASP- 52 - HB3 SER 27 20.87 +/- 0.28 0.001% * 0.7416% (0.76 0.02 0.02) = 0.000% HA ASN 88 - HB3 SER 27 24.04 +/- 0.72 0.000% * 0.9365% (0.97 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 27 21.13 +/- 0.62 0.001% * 0.2698% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1595 (2.59, 4.29, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.414, support = 1.78, residual support = 25.9: QB ASN 29 - HB2 SER 27 3.97 +/- 0.42 98.985% * 88.0636% (0.41 1.79 25.85) = 99.983% kept QE LYS+ 99 - HB2 SER 27 14.21 +/- 3.26 0.629% * 1.0711% (0.45 0.02 0.02) = 0.008% HB3 ASP- 93 - HB2 SER 27 11.99 +/- 0.90 0.173% * 2.1569% (0.90 0.02 0.02) = 0.004% HB3 TYR 5 - HB2 SER 27 11.98 +/- 0.19 0.154% * 2.1956% (0.92 0.02 0.02) = 0.004% HB3 ASP- 75 - HB2 SER 27 16.66 +/- 0.62 0.021% * 1.7620% (0.74 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 SER 27 17.71 +/- 0.28 0.015% * 2.0816% (0.87 0.02 0.02) = 0.000% QG MET 18 - HB2 SER 27 18.74 +/- 0.51 0.011% * 1.5115% (0.63 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 SER 27 18.28 +/- 0.21 0.012% * 1.1577% (0.49 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1596 (8.95, 4.29, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 5.78, residual support = 47.0: O HN SER 27 - HB2 SER 27 3.63 +/- 0.14 99.980% * 99.9422% (0.85 5.78 47.00) = 100.000% kept HN LEU 7 - HB2 SER 27 15.14 +/- 0.20 0.020% * 0.0578% (0.14 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1597 (9.34, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 6.89, residual support = 25.9: HN ASN 29 - HB2 SER 27 3.11 +/- 0.24 100.000% *100.0000% (0.63 6.89 25.85) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1598 (8.94, 3.91, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 6.34, residual support = 47.0: O HN SER 27 - HB3 SER 27 2.76 +/- 0.28 99.995% * 99.8437% (0.69 6.34 47.00) = 100.000% kept HN LEU 7 - HB3 SER 27 14.88 +/- 0.30 0.005% * 0.1563% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1599 (9.34, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.18, residual support = 25.9: HN ASN 29 - HB3 SER 27 3.64 +/- 0.39 100.000% *100.0000% (0.92 6.18 25.85) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1600 (5.20, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA LEU 50 - HB3 SER 27 14.87 +/- 0.32 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.49 A violated in 20 structures by 10.38 A, eliminated. Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.142, support = 0.02, residual support = 0.02: HA LEU 50 - HB2 SER 27 14.32 +/- 0.28 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.63 A violated in 20 structures by 9.68 A, eliminated. Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 7.86, residual support = 48.6: HN LEU 28 - HB2 SER 27 2.90 +/- 0.09 99.986% * 98.9053% (0.60 7.86 48.65) = 100.000% kept HN MET 102 - HB2 SER 27 18.64 +/- 3.87 0.005% * 0.3682% (0.87 0.02 0.02) = 0.000% HN VAL 39 - HB2 SER 27 16.74 +/- 0.31 0.003% * 0.2827% (0.67 0.02 0.02) = 0.000% HN SER 103 - HB2 SER 27 21.43 +/- 4.42 0.005% * 0.1461% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HB2 SER 27 22.35 +/- 0.28 0.000% * 0.1895% (0.45 0.02 0.02) = 0.000% HN ASP- 55 - HB2 SER 27 23.09 +/- 0.27 0.000% * 0.1082% (0.26 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1603 (8.30, 3.91, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.88, residual support = 48.6: HN LEU 28 - HB3 SER 27 3.77 +/- 0.17 99.871% * 98.7518% (0.65 6.88 48.65) = 100.000% kept HN MET 102 - HB3 SER 27 18.10 +/- 4.12 0.050% * 0.4199% (0.95 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 27 20.80 +/- 4.64 0.059% * 0.1666% (0.38 0.02 0.02) = 0.000% HN VAL 39 - HB3 SER 27 16.31 +/- 0.70 0.017% * 0.3223% (0.73 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 27 22.95 +/- 0.30 0.002% * 0.2160% (0.49 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 27 23.58 +/- 0.31 0.002% * 0.1234% (0.28 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 217.0: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 99.533% * 99.0728% (0.80 5.00 216.97) = 100.000% kept HB2 LEU 31 - HB3 LEU 28 4.45 +/- 0.45 0.457% * 0.0708% (0.14 0.02 28.79) = 0.000% HB VAL 43 - HB3 LEU 28 9.52 +/- 1.31 0.007% * 0.2289% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 10.12 +/- 0.63 0.003% * 0.0900% (0.18 0.02 0.02) = 0.000% HB VAL 38 - HB3 LEU 28 13.63 +/- 0.91 0.000% * 0.0708% (0.14 0.02 0.02) = 0.000% HG3 GLN 56 - HB3 LEU 28 20.03 +/- 0.95 0.000% * 0.4043% (0.82 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 19.09 +/- 0.70 0.000% * 0.0624% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 7.85, residual support = 166.7: T HA2 GLY 64 - HB2 LEU 28 3.01 +/- 1.13 100.000% *100.0000% (0.71 7.85 166.72) = 100.000% kept Distance limit 3.84 A violated in 7 structures by 0.20 A, kept. Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 7.85, residual support = 166.7: T HA2 GLY 64 - HB3 LEU 28 3.35 +/- 0.57 100.000% *100.0000% (0.56 7.85 166.72) = 100.000% kept Distance limit 4.18 A violated in 1 structures by 0.02 A, kept. Peak 1607 (3.52, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 8.26, residual support = 166.7: HA2 GLY 64 - HG LEU 28 3.17 +/- 1.04 99.854% * 99.9297% (0.87 8.26 166.72) = 100.000% kept T HA2 GLY 64 - HG3 ARG+ 47 12.00 +/- 1.00 0.146% * 0.0703% (0.25 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.02 A, kept. Peak 1608 (3.52, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 10.0, residual support = 166.7: T HA2 GLY 64 - QD1 LEU 28 2.86 +/- 0.43 100.000% *100.0000% (0.69 10.00 166.72) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 9.57, residual support = 166.7: T HA2 GLY 64 - QD2 LEU 28 4.10 +/- 0.33 100.000% *100.0000% (0.98 9.57 166.72) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.03 A, kept. Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.4, residual support = 166.7: T HA1 GLY 64 - HB3 LEU 28 2.78 +/- 1.01 98.637% * 98.2754% (0.40 6.40 166.72) = 99.991% kept HA LEU 31 - HB3 LEU 28 7.13 +/- 0.44 1.360% * 0.6307% (0.82 0.02 28.79) = 0.009% QB SER 103 - HB3 LEU 28 22.73 +/- 2.70 0.002% * 0.1947% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 28 22.44 +/- 1.34 0.001% * 0.1573% (0.20 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 28 38.20 +/- 6.16 0.000% * 0.2151% (0.28 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 28 45.50 +/- 8.11 0.000% * 0.5268% (0.68 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.4, residual support = 166.7: T HA1 GLY 64 - HB2 LEU 28 2.44 +/- 0.62 99.671% * 98.2754% (0.40 6.40 166.72) = 99.998% kept HA LEU 31 - HB2 LEU 28 7.37 +/- 0.25 0.328% * 0.6307% (0.82 0.02 28.79) = 0.002% QB SER 103 - HB2 LEU 28 22.67 +/- 2.74 0.000% * 0.1947% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 28 22.98 +/- 0.88 0.000% * 0.1573% (0.20 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 28 45.73 +/- 7.72 0.000% * 0.5268% (0.68 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 28 38.32 +/- 5.87 0.000% * 0.2151% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.512, support = 4.71, residual support = 70.1: T HA1 GLY 64 - QB ASN 29 3.60 +/- 0.39 55.762% * 61.5399% (0.36 6.18 101.34) = 68.621% kept QB SER 95 - QB ASN 29 3.98 +/- 0.91 43.945% * 35.7070% (0.85 1.50 1.84) = 31.378% kept HA LEU 68 - QB ASN 29 9.57 +/- 0.38 0.145% * 0.2378% (0.43 0.02 0.02) = 0.001% HB3 SER 67 - QB ASN 29 10.68 +/- 0.58 0.077% * 0.3003% (0.54 0.02 0.02) = 0.000% HB3 SER 45 - QB ASN 29 11.87 +/- 0.50 0.040% * 0.2378% (0.43 0.02 0.02) = 0.000% HB THR 41 - QB ASN 29 14.27 +/- 0.30 0.013% * 0.4757% (0.85 0.02 0.02) = 0.000% HA VAL 39 - QB ASN 29 14.73 +/- 0.30 0.011% * 0.4431% (0.79 0.02 0.02) = 0.000% QB SER 103 - QB ASN 29 16.83 +/- 2.10 0.007% * 0.3003% (0.54 0.02 0.02) = 0.000% HD2 PRO 17 - QB ASN 29 22.63 +/- 0.43 0.001% * 0.3432% (0.61 0.02 0.02) = 0.000% HA1 GLY 108 - QB ASN 29 30.62 +/- 4.74 0.000% * 0.3432% (0.61 0.02 0.02) = 0.000% QB SER 113 - QB ASN 29 38.01 +/- 6.33 0.000% * 0.0718% (0.13 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1613 (1.80, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 2.95, residual support = 25.0: T HB2 LEU 61 - QD2 LEU 28 2.96 +/- 0.26 96.927% * 91.6062% (0.20 2.96 24.98) = 99.954% kept HG LEU 35 - QD2 LEU 28 6.46 +/- 0.69 1.160% * 1.1754% (0.38 0.02 0.02) = 0.015% HB3 MET 46 - QD2 LEU 28 7.16 +/- 1.21 0.680% * 1.7731% (0.57 0.02 0.02) = 0.014% HB2 LEU 35 - QD2 LEU 28 7.05 +/- 0.99 0.848% * 1.1754% (0.38 0.02 0.02) = 0.011% HB3 LYS+ 66 - QD2 LEU 28 8.42 +/- 0.83 0.306% * 1.1754% (0.38 0.02 6.75) = 0.004% QB GLU- 3 - QD2 LEU 28 11.92 +/- 1.13 0.038% * 2.0260% (0.65 0.02 0.02) = 0.001% HD2 LYS+ 20 - QD2 LEU 28 11.24 +/- 0.58 0.041% * 1.0683% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.663, support = 0.0193, residual support = 0.0193: HB VAL 73 - QD2 LEU 28 5.96 +/- 1.28 47.190% * 6.2390% (0.57 0.02 0.02) = 41.124% kept HB2 ARG+ 47 - QD2 LEU 28 8.45 +/- 1.07 8.870% * 10.6350% (0.97 0.02 0.02) = 13.176% kept HD3 LYS+ 34 - QD2 LEU 28 8.01 +/- 0.63 8.598% * 8.4217% (0.76 0.02 0.02) = 10.114% kept HG2 LYS+ 34 - QD2 LEU 28 8.02 +/- 0.36 7.403% * 9.2046% (0.84 0.02 0.02) = 9.518% kept HG LEU 7 - QD2 LEU 28 7.57 +/- 1.11 10.057% * 6.2390% (0.57 0.02 0.02) = 8.764% kept HB2 LEU 7 - QD2 LEU 28 7.86 +/- 0.62 6.981% * 8.4217% (0.76 0.02 0.02) = 8.212% kept HD3 LYS+ 33 - QD2 LEU 28 9.21 +/- 1.23 6.011% * 6.6839% (0.61 0.02 0.02) = 5.612% kept QD LYS+ 92 - QD2 LEU 28 11.06 +/- 1.22 1.490% * 11.0199% (1.00 0.02 0.02) = 2.293% HB3 LYS+ 58 - QD2 LEU 28 9.28 +/- 0.58 2.620% * 2.0048% (0.18 0.02 0.02) = 0.734% QD LYS+ 99 - QD2 LEU 28 13.71 +/- 2.17 0.781% * 4.1359% (0.38 0.02 0.02) = 0.451% QD LYS+ 119 - QD2 LEU 28 52.85 +/- 8.05 0.000% * 10.6350% (0.97 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 28 55.74 +/- 8.55 0.000% * 10.9955% (1.00 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 28 49.51 +/- 7.85 0.000% * 5.3640% (0.49 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.13, support = 7.2, residual support = 28.8: HN LEU 31 - HA LEU 28 2.94 +/- 0.15 94.579% * 91.4230% (0.13 7.20 28.79) = 99.982% kept HN GLY 64 - HA LEU 28 4.94 +/- 0.47 5.349% * 0.2881% (0.15 0.02 166.72) = 0.018% HN MET 96 - HA LEU 28 10.64 +/- 1.05 0.057% * 0.6763% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 28 15.56 +/- 2.10 0.009% * 0.8008% (0.41 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 28 18.09 +/- 2.47 0.004% * 0.6174% (0.32 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 28 17.97 +/- 0.68 0.002% * 0.2881% (0.15 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 28 19.20 +/- 0.62 0.001% * 0.3256% (0.17 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 28 34.48 +/- 5.62 0.000% * 1.6306% (0.84 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 28 36.89 +/- 6.14 0.000% * 0.8008% (0.41 0.02 0.02) = 0.000% HN SER 113 - HA LEU 28 48.90 +/- 8.84 0.000% * 1.6306% (0.84 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 28 58.45 +/- 9.91 0.000% * 1.5187% (0.78 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 7.62, residual support = 217.0: O HN LEU 28 - HA LEU 28 2.72 +/- 0.01 99.988% * 97.8416% (0.29 7.62 216.97) = 100.000% kept HN VAL 39 - HA LEU 28 13.10 +/- 0.25 0.008% * 0.3095% (0.35 0.02 0.02) = 0.000% HN MET 102 - HA LEU 28 21.62 +/- 3.18 0.001% * 0.7379% (0.83 0.02 0.02) = 0.000% HN ASP- 55 - HA LEU 28 18.73 +/- 0.27 0.001% * 0.4262% (0.48 0.02 0.02) = 0.000% HN SER 103 - HA LEU 28 24.33 +/- 3.60 0.001% * 0.5171% (0.58 0.02 0.02) = 0.000% HN GLN 56 - HA LEU 28 17.98 +/- 0.27 0.001% * 0.1676% (0.19 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.126, support = 7.57, residual support = 217.0: O HN LEU 28 - HB2 LEU 28 2.46 +/- 0.32 99.996% * 95.4908% (0.13 7.57 216.97) = 100.000% kept HN VAL 39 - HB2 LEU 28 14.81 +/- 0.45 0.003% * 0.3237% (0.16 0.02 0.02) = 0.000% HN ASP- 55 - HB2 LEU 28 19.30 +/- 0.93 0.001% * 1.3661% (0.68 0.02 0.02) = 0.000% HN MET 102 - HB2 LEU 28 21.25 +/- 2.94 0.001% * 1.3096% (0.65 0.02 0.02) = 0.000% HN SER 103 - HB2 LEU 28 24.12 +/- 3.23 0.000% * 1.5098% (0.75 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.73, residual support = 114.4: HN ASN 29 - HB2 LEU 28 3.21 +/- 0.71 100.000% *100.0000% (0.80 8.73 114.45) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 8.83, residual support = 114.4: O HN ASN 29 - HA LEU 28 3.62 +/- 0.01 100.000% *100.0000% (0.83 8.83 114.45) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 7.57, residual support = 217.0: O HN LEU 28 - HB3 LEU 28 2.94 +/- 0.58 99.973% * 97.8271% (0.28 7.57 216.97) = 100.000% kept HN VAL 39 - HB3 LEU 28 14.14 +/- 0.98 0.018% * 0.3116% (0.34 0.02 0.02) = 0.000% HN MET 102 - HB3 LEU 28 21.35 +/- 2.92 0.002% * 0.7429% (0.80 0.02 0.02) = 0.000% HN ASP- 55 - HB3 LEU 28 19.12 +/- 0.68 0.002% * 0.4291% (0.46 0.02 0.02) = 0.000% HN SER 103 - HB3 LEU 28 24.21 +/- 3.22 0.001% * 0.5206% (0.56 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 18.08 +/- 0.69 0.003% * 0.1687% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 9.85, residual support = 114.4: HN ASN 29 - HB3 LEU 28 3.35 +/- 0.52 100.000% *100.0000% (0.80 9.85 114.45) = 100.000% kept Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1622 (9.34, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 9.11, residual support = 114.4: HN ASN 29 - HG LEU 28 3.78 +/- 0.96 99.826% * 99.9362% (0.80 9.11 114.45) = 100.000% kept HN ASN 29 - HG3 ARG+ 47 12.64 +/- 0.76 0.174% * 0.0638% (0.23 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.03 A, kept. Peak 1623 (8.31, 1.37, 27.31 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 8.08, residual support = 217.0: HN LEU 28 - HG LEU 28 3.44 +/- 0.95 98.411% * 98.6345% (0.84 8.08 216.97) = 99.999% kept HN ASP- 83 - HG3 ARG+ 47 8.05 +/- 0.42 1.299% * 0.0189% (0.06 0.02 1.80) = 0.000% HN VAL 39 - HG LEU 28 14.38 +/- 0.95 0.047% * 0.2623% (0.90 0.02 0.02) = 0.000% HN VAL 39 - HG3 ARG+ 47 12.84 +/- 0.51 0.070% * 0.0763% (0.26 0.02 0.02) = 0.000% HN LEU 28 - HG3 ARG+ 47 13.22 +/- 0.82 0.060% * 0.0710% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HG LEU 28 15.13 +/- 1.11 0.036% * 0.0651% (0.22 0.02 0.02) = 0.000% HN GLN 56 - HG LEU 28 18.00 +/- 1.17 0.011% * 0.2009% (0.69 0.02 0.02) = 0.000% HN GLN 56 - HG3 ARG+ 47 14.96 +/- 0.64 0.028% * 0.0584% (0.20 0.02 0.02) = 0.000% HN MET 102 - HG LEU 28 21.67 +/- 2.77 0.004% * 0.2342% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HG LEU 28 19.77 +/- 2.66 0.008% * 0.0651% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HG LEU 28 19.08 +/- 1.17 0.008% * 0.0451% (0.15 0.02 0.02) = 0.000% HN ASP- 55 - HG3 ARG+ 47 16.84 +/- 0.61 0.013% * 0.0131% (0.04 0.02 0.02) = 0.000% HN SER 103 - HG LEU 28 24.54 +/- 3.37 0.002% * 0.0651% (0.22 0.02 0.02) = 0.000% HN MET 102 - HG3 ARG+ 47 26.89 +/- 3.23 0.001% * 0.0681% (0.23 0.02 0.02) = 0.000% HN GLU- 101 - HG3 ARG+ 47 25.10 +/- 2.81 0.002% * 0.0189% (0.06 0.02 0.02) = 0.000% HN SER 103 - HG3 ARG+ 47 29.69 +/- 3.37 0.001% * 0.0189% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG LEU 28 48.51 +/- 8.24 0.000% * 0.0651% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HG3 ARG+ 47 52.69 +/- 9.41 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1624 (4.48, 0.51, 25.37 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.95, residual support = 19.2: T HA THR 62 - QD1 LEU 28 2.87 +/- 0.42 98.656% * 97.0162% (0.90 2.95 19.21) = 99.996% kept HA ASP- 93 - QD1 LEU 28 6.49 +/- 0.75 0.864% * 0.2036% (0.28 0.02 0.02) = 0.002% HA ASP- 44 - QD1 LEU 28 8.46 +/- 0.81 0.191% * 0.5596% (0.76 0.02 0.02) = 0.001% HA MET 96 - QD1 LEU 28 8.23 +/- 1.19 0.243% * 0.2748% (0.38 0.02 0.02) = 0.001% HA ASP- 90 - QD1 LEU 28 12.24 +/- 0.94 0.020% * 0.5596% (0.76 0.02 0.02) = 0.000% HB THR 11 - QD1 LEU 28 12.34 +/- 0.61 0.019% * 0.1282% (0.18 0.02 0.02) = 0.000% HA ALA 13 - QD1 LEU 28 16.71 +/- 0.58 0.003% * 0.7306% (1.00 0.02 0.02) = 0.000% HA THR 14 - QD1 LEU 28 18.08 +/- 0.46 0.002% * 0.4145% (0.57 0.02 0.02) = 0.000% HA MET 102 - QD1 LEU 28 19.85 +/- 2.28 0.001% * 0.1130% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1625 (4.66, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 5.16, residual support = 26.1: HA LEU 61 - QD1 LEU 28 3.82 +/- 0.24 83.110% * 70.6990% (0.92 5.14 24.98) = 95.184% kept HA SER 27 - QD1 LEU 28 5.62 +/- 0.62 10.392% * 28.4607% (0.34 5.60 48.65) = 4.791% kept HA ARG+ 47 - QD1 LEU 28 6.68 +/- 0.71 4.311% * 0.2164% (0.73 0.02 0.02) = 0.015% HA SER 67 - QD1 LEU 28 7.11 +/- 0.60 2.149% * 0.2751% (0.92 0.02 0.02) = 0.010% HA MET 18 - QD1 LEU 28 16.36 +/- 0.42 0.014% * 0.1808% (0.61 0.02 0.02) = 0.000% HA PRO 17 - QD1 LEU 28 15.85 +/- 0.68 0.018% * 0.1017% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 28 18.29 +/- 0.53 0.007% * 0.0663% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 1626 (3.83, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 9.28, residual support = 166.7: T HA1 GLY 64 - QD1 LEU 28 3.11 +/- 0.32 99.408% * 99.2809% (0.95 9.28 166.72) = 99.999% kept HA LEU 31 - QD1 LEU 28 7.54 +/- 0.29 0.587% * 0.1554% (0.69 0.02 28.79) = 0.001% QB SER 103 - QD1 LEU 28 19.86 +/- 2.04 0.003% * 0.1811% (0.80 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 28 19.06 +/- 0.68 0.002% * 0.1643% (0.73 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 28 39.20 +/- 6.47 0.000% * 0.2183% (0.97 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1627 (7.27, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.6, residual support = 10.7: HN ASP- 63 - QD1 LEU 28 2.07 +/- 0.24 99.406% * 98.7704% (0.98 4.60 10.67) = 99.998% kept QE PHE 91 - QD1 LEU 28 6.21 +/- 2.19 0.549% * 0.4342% (0.99 0.02 0.02) = 0.002% HN MET 46 - QD1 LEU 28 8.22 +/- 0.67 0.043% * 0.0975% (0.22 0.02 0.02) = 0.000% HE1 HIS 80 - QD1 LEU 28 12.81 +/- 0.58 0.002% * 0.2834% (0.65 0.02 0.02) = 0.000% QD PHE 16 - QD1 LEU 28 16.54 +/- 0.39 0.000% * 0.4144% (0.95 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1628 (8.16, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 6.48, residual support = 166.7: HN GLY 64 - QD1 LEU 28 1.91 +/- 0.31 99.552% * 95.3054% (0.38 6.48 166.72) = 99.998% kept HN MET 96 - QD1 LEU 28 7.03 +/- 1.13 0.182% * 0.5387% (0.69 0.02 0.02) = 0.001% HN LEU 31 - QD1 LEU 28 5.93 +/- 0.29 0.261% * 0.2675% (0.34 0.02 28.79) = 0.001% HN LYS+ 99 - QD1 LEU 28 12.77 +/- 1.47 0.002% * 0.5993% (0.76 0.02 0.02) = 0.000% HN GLY 86 - QD1 LEU 28 14.14 +/- 0.73 0.001% * 0.2943% (0.38 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 28 14.74 +/- 0.68 0.001% * 0.3224% (0.41 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 28 15.34 +/- 1.63 0.001% * 0.1373% (0.18 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 28 30.20 +/- 3.93 0.000% * 0.7419% (0.95 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 28 32.25 +/- 4.36 0.000% * 0.5993% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 28 42.34 +/- 6.94 0.000% * 0.6550% (0.84 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 28 50.30 +/- 8.01 0.000% * 0.5387% (0.69 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1629 (8.29, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.64, residual support = 217.0: HN LEU 28 - QD1 LEU 28 3.76 +/- 0.52 99.861% * 95.5327% (0.15 7.64 216.97) = 99.999% kept HN ASP- 55 - QD1 LEU 28 15.40 +/- 0.55 0.025% * 1.3534% (0.84 0.02 0.02) = 0.000% HN VAL 39 - QD1 LEU 28 12.55 +/- 0.52 0.098% * 0.3207% (0.20 0.02 0.02) = 0.000% HN MET 102 - QD1 LEU 28 18.68 +/- 1.93 0.011% * 1.2974% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD1 LEU 28 21.14 +/- 2.36 0.006% * 1.4957% (0.92 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.82, 0.51, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.08, residual support = 19.2: HN THR 62 - QD1 LEU 28 1.94 +/- 0.27 99.995% * 99.7929% (0.90 6.08 19.21) = 100.000% kept HN ARG+ 78 - QD1 LEU 28 11.11 +/- 0.63 0.005% * 0.2071% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1631 (9.34, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.83, residual support = 114.4: HN ASN 29 - QD1 LEU 28 4.09 +/- 0.38 100.000% *100.0000% (0.80 8.83 114.45) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 3.69, residual support = 32.4: T HA LEU 61 - QD2 LEU 28 5.33 +/- 0.20 30.409% * 74.8173% (1.00 2.96 24.98) = 68.071% kept HA SER 27 - QD2 LEU 28 5.10 +/- 0.95 44.863% * 23.5245% (0.18 5.31 48.65) = 31.577% kept HA ARG+ 47 - QD2 LEU 28 6.61 +/- 1.12 17.522% * 0.4673% (0.92 0.02 0.02) = 0.245% HA SER 67 - QD2 LEU 28 6.80 +/- 1.01 6.987% * 0.5062% (1.00 0.02 0.02) = 0.106% HA PRO 17 - QD2 LEU 28 13.94 +/- 0.56 0.099% * 0.2866% (0.57 0.02 0.02) = 0.001% HA MET 18 - QD2 LEU 28 14.15 +/- 0.33 0.087% * 0.1900% (0.38 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 28 16.76 +/- 0.72 0.034% * 0.2081% (0.41 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.01 A, kept. Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.362, support = 4.68, residual support = 113.9: HN GLY 64 - QD2 LEU 28 4.01 +/- 0.37 51.515% * 57.7761% (0.38 5.19 166.72) = 61.709% kept HN LEU 31 - QD2 LEU 28 4.04 +/- 0.29 47.493% * 38.8782% (0.34 3.85 28.79) = 38.283% kept HN MET 96 - QD2 LEU 28 8.75 +/- 1.35 0.874% * 0.4071% (0.69 0.02 0.02) = 0.007% HN LYS+ 99 - QD2 LEU 28 13.57 +/- 1.83 0.045% * 0.4529% (0.76 0.02 0.02) = 0.000% HN GLY 86 - QD2 LEU 28 13.79 +/- 1.16 0.032% * 0.2224% (0.38 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 28 14.68 +/- 1.22 0.022% * 0.2437% (0.41 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 28 15.88 +/- 2.15 0.018% * 0.1038% (0.18 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 28 30.06 +/- 4.54 0.001% * 0.5606% (0.95 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 28 32.11 +/- 4.97 0.000% * 0.4529% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 28 42.14 +/- 7.22 0.000% * 0.4950% (0.84 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 28 50.08 +/- 8.17 0.000% * 0.4071% (0.69 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.86, residual support = 217.0: HN LEU 28 - QD2 LEU 28 3.58 +/- 0.70 99.648% * 95.6508% (0.15 7.86 216.97) = 99.998% kept HN VAL 39 - QD2 LEU 28 10.70 +/- 0.85 0.308% * 0.3122% (0.20 0.02 0.02) = 0.001% HN ASP- 55 - QD2 LEU 28 14.57 +/- 0.59 0.030% * 1.3176% (0.84 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 28 19.02 +/- 2.37 0.009% * 1.2631% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 28 21.34 +/- 2.84 0.005% * 1.4562% (0.92 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.02 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 2.93, residual support = 9.16: HN LYS+ 32 - QD2 LEU 28 3.43 +/- 0.65 99.846% * 99.1278% (0.65 2.93 9.16) = 99.999% kept HN LYS+ 20 - QD2 LEU 28 11.27 +/- 0.59 0.154% * 0.8722% (0.84 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 9.02, residual support = 114.4: HN ASN 29 - QD2 LEU 28 4.11 +/- 0.38 100.000% *100.0000% (0.80 9.02 114.45) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.25, residual support = 85.0: O HD22 ASN 29 - QB ASN 29 3.02 +/- 0.46 99.892% * 99.0904% (0.79 3.25 85.03) = 99.999% kept QD TYR 100 - QB ASN 29 11.59 +/- 2.15 0.107% * 0.7277% (0.95 0.02 0.02) = 0.001% QD TYR 107 - QB ASN 29 25.23 +/- 3.87 0.001% * 0.1819% (0.24 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 3.78, residual support = 85.0: O HD21 ASN 29 - QB ASN 29 2.32 +/- 0.47 100.000% *100.0000% (0.92 3.78 85.03) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 5.38, residual support = 39.2: HN ASP- 30 - QB ASN 29 3.22 +/- 0.37 99.505% * 98.7844% (0.94 5.38 39.23) = 99.999% kept HN LEU 35 - QB ASN 29 8.42 +/- 0.20 0.359% * 0.2690% (0.69 0.02 0.02) = 0.001% HN PHE 91 - QB ASN 29 13.63 +/- 1.03 0.025% * 0.2966% (0.76 0.02 0.02) = 0.000% HN LEU 71 - QB ASN 29 10.94 +/- 0.42 0.075% * 0.0924% (0.24 0.02 0.02) = 0.000% HN LYS+ 92 - QB ASN 29 12.92 +/- 0.96 0.035% * 0.0649% (0.17 0.02 0.02) = 0.000% HN ASP- 54 - QB ASN 29 22.59 +/- 0.33 0.001% * 0.2831% (0.73 0.02 0.02) = 0.000% HN VAL 114 - QB ASN 29 44.11 +/- 6.80 0.000% * 0.2097% (0.54 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 7.22, residual support = 85.0: O HN ASN 29 - QB ASN 29 2.40 +/- 0.17 100.000% *100.0000% (0.76 7.22 85.03) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 0.0199, residual support = 0.0199: HN LYS+ 66 - HA ASN 29 7.87 +/- 0.37 98.208% * 65.4765% (0.78 0.02 0.02) = 99.387% kept HN LYS+ 66 - HA ASP- 75 15.77 +/- 0.53 1.581% * 23.6254% (0.28 0.02 0.02) = 0.577% HN LYS+ 66 - HA ASP- 55 21.99 +/- 0.17 0.211% * 10.8981% (0.13 0.02 0.02) = 0.036% Distance limit 3.70 A violated in 20 structures by 4.17 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.08, residual support = 85.0: O HN ASN 29 - HA ASN 29 2.69 +/- 0.04 99.997% * 99.8268% (0.76 6.08 85.03) = 100.000% kept HN ASN 29 - HA ASP- 75 16.00 +/- 0.49 0.002% * 0.1185% (0.27 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 21.32 +/- 0.24 0.000% * 0.0547% (0.13 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 0.02, residual support = 0.02: HN SER 67 - HA ASN 29 11.28 +/- 0.41 38.351% * 32.9929% (0.77 0.02 0.02) = 54.870% kept HN ALA 81 - HA ASN 29 12.40 +/- 0.36 21.615% * 32.4836% (0.76 0.02 0.02) = 30.448% kept HN SER 67 - HA ASP- 75 13.84 +/- 0.51 11.321% * 11.9046% (0.28 0.02 0.02) = 5.845% kept HN ALA 81 - HA ASP- 55 12.56 +/- 0.43 20.324% * 5.4067% (0.13 0.02 0.02) = 4.765% kept HN ALA 81 - HA ASP- 75 14.73 +/- 0.33 7.678% * 11.7208% (0.27 0.02 0.02) = 3.903% kept HN SER 67 - HA ASP- 55 21.90 +/- 0.28 0.711% * 5.4914% (0.13 0.02 0.02) = 0.169% Distance limit 3.12 A violated in 20 structures by 6.48 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.334, support = 3.62, residual support = 67.4: T HA1 GLY 64 - HA ASN 29 4.14 +/- 0.41 65.569% * 38.0114% (0.11 5.03 101.34) = 65.865% kept T QB SER 95 - HA ASN 29 5.12 +/- 0.83 25.646% * 50.2455% (0.78 0.91 1.84) = 34.054% kept HA LYS+ 33 - HA ASN 29 6.00 +/- 0.27 7.309% * 0.3106% (0.22 0.02 0.67) = 0.060% HA LEU 68 - HA ASN 29 10.18 +/- 0.42 0.286% * 0.8945% (0.63 0.02 0.02) = 0.007% HA LEU 68 - HA ASP- 75 9.19 +/- 0.54 0.560% * 0.3228% (0.23 0.02 0.02) = 0.005% HB3 SER 45 - HA ASN 29 11.80 +/- 0.44 0.123% * 0.8945% (0.63 0.02 0.02) = 0.003% T HB3 SER 67 - HA ASN 29 12.39 +/- 0.41 0.086% * 1.0019% (0.70 0.02 0.02) = 0.002% HB3 SER 67 - HA ASP- 75 11.73 +/- 0.75 0.136% * 0.3615% (0.25 0.02 0.02) = 0.001% HB THR 41 - HA ASN 29 14.18 +/- 0.24 0.040% * 1.1072% (0.78 0.02 0.02) = 0.001% HA VAL 39 - HA ASN 29 14.45 +/- 0.33 0.035% * 1.1171% (0.78 0.02 0.02) = 0.001% HA VAL 38 - HA ASN 29 14.84 +/- 0.22 0.030% * 0.2487% (0.17 0.02 0.02) = 0.000% T QB SER 95 - HA ASP- 75 17.48 +/- 0.64 0.012% * 0.3995% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 55 13.75 +/- 1.29 0.061% * 0.0574% (0.04 0.02 0.02) = 0.000% HA LEU 68 - HA ASP- 55 16.87 +/- 0.22 0.014% * 0.1489% (0.10 0.02 0.02) = 0.000% QB SER 103 - HA ASN 29 20.17 +/- 2.31 0.007% * 0.2786% (0.20 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 75 20.15 +/- 0.46 0.005% * 0.4031% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 75 17.97 +/- 0.88 0.010% * 0.1244% (0.09 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 55 19.01 +/- 0.53 0.007% * 0.1859% (0.13 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 75 15.96 +/- 0.69 0.020% * 0.0546% (0.04 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 75 18.51 +/- 0.32 0.008% * 0.1121% (0.08 0.02 0.02) = 0.000% T QB SER 95 - HA ASP- 55 20.71 +/- 0.59 0.004% * 0.1843% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASN 29 23.18 +/- 0.50 0.002% * 0.3448% (0.24 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 75 23.84 +/- 0.53 0.002% * 0.3995% (0.28 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 75 18.99 +/- 0.40 0.007% * 0.0897% (0.06 0.02 0.02) = 0.000% HB3 SER 67 - HA ASP- 55 21.32 +/- 0.69 0.004% * 0.1668% (0.12 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 55 22.45 +/- 0.81 0.003% * 0.1843% (0.13 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 75 25.13 +/- 0.38 0.001% * 0.3228% (0.23 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASN 29 35.59 +/- 5.70 0.000% * 1.0567% (0.74 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 55 23.90 +/- 0.42 0.002% * 0.1489% (0.10 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 20.25 +/- 0.58 0.005% * 0.0414% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 55 22.41 +/- 0.30 0.003% * 0.0517% (0.04 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 55 20.91 +/- 0.40 0.004% * 0.0252% (0.02 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 75 31.39 +/- 4.99 0.001% * 0.1005% (0.07 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 75 45.54 +/- 9.08 0.000% * 0.3813% (0.27 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 55 36.88 +/- 3.37 0.000% * 0.0464% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 55 52.24 +/- 8.31 0.000% * 0.1759% (0.12 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 4.05, residual support = 45.4: O HN ASP- 30 - HB3 ASP- 30 3.47 +/- 0.09 97.022% * 96.2845% (0.46 4.05 45.43) = 99.992% kept HN LEU 71 - HB3 ASP- 63 6.80 +/- 0.28 1.804% * 0.1841% (0.18 0.02 8.94) = 0.004% HN LEU 35 - HB3 ASP- 30 7.75 +/- 0.22 0.809% * 0.2891% (0.28 0.02 0.60) = 0.003% HN ASP- 30 - HB3 ASP- 63 9.39 +/- 0.36 0.261% * 0.5386% (0.52 0.02 0.02) = 0.002% HN LEU 71 - HB3 ASP- 30 12.02 +/- 0.45 0.057% * 0.1626% (0.16 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 63 14.33 +/- 0.37 0.020% * 0.3274% (0.31 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 63 14.89 +/- 0.89 0.017% * 0.3708% (0.36 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 63 19.47 +/- 0.32 0.003% * 0.4683% (0.45 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 19.57 +/- 0.86 0.003% * 0.3274% (0.31 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 30 24.22 +/- 0.43 0.001% * 0.4135% (0.40 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 28.40 +/- 6.42 0.003% * 0.0835% (0.08 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 34.31 +/- 4.41 0.000% * 0.0945% (0.09 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 49.04 +/- 9.05 0.000% * 0.2137% (0.21 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 55.21 +/- 8.67 0.000% * 0.2420% (0.23 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.44, support = 5.13, residual support = 21.0: HN GLY 64 - HB3 ASP- 63 3.23 +/- 0.63 62.739% * 49.0386% (0.47 4.86 19.78) = 63.385% kept HN LEU 31 - HB3 ASP- 30 3.55 +/- 0.29 36.903% * 48.1591% (0.40 5.59 23.14) = 36.614% kept HN MET 96 - HB3 ASP- 63 9.08 +/- 0.55 0.141% * 0.2245% (0.52 0.02 0.02) = 0.001% HN LEU 31 - HB3 ASP- 63 9.67 +/- 0.36 0.089% * 0.1952% (0.45 0.02 0.02) = 0.000% HN GLY 64 - HB3 ASP- 30 9.88 +/- 0.33 0.074% * 0.1782% (0.41 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 30 12.85 +/- 1.13 0.022% * 0.1982% (0.46 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 30 14.55 +/- 2.82 0.022% * 0.1947% (0.45 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 63 16.13 +/- 1.76 0.005% * 0.2205% (0.51 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 63 20.08 +/- 0.69 0.001% * 0.2018% (0.47 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 63 20.52 +/- 0.72 0.001% * 0.2077% (0.48 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 30 20.35 +/- 0.53 0.001% * 0.1782% (0.41 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 30 22.00 +/- 0.47 0.001% * 0.1834% (0.42 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 30 33.30 +/- 7.10 0.000% * 0.1947% (0.45 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 30 30.90 +/- 6.56 0.000% * 0.0891% (0.21 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 63 39.58 +/- 5.11 0.000% * 0.2205% (0.51 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 63 37.13 +/- 4.63 0.000% * 0.1009% (0.23 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 45.48 +/- 9.02 0.000% * 0.0613% (0.14 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 51.64 +/- 8.52 0.000% * 0.0694% (0.16 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 55.19 +/- 9.70 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 63 61.13 +/- 9.92 0.000% * 0.0445% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1647 (8.07, 4.39, 57.40 ppm): 14 chemical-shift based assignments, quality = 0.836, support = 4.36, residual support = 48.8: O HN ASP- 30 - HA ASP- 30 2.84 +/- 0.03 76.640% * 67.6123% (0.92 3.99 45.43) = 88.163% kept O HN LEU 71 - HA ASP- 70 3.48 +/- 0.03 22.896% * 30.3818% (0.23 7.13 74.30) = 11.835% kept HN LEU 35 - HA ASP- 30 6.72 +/- 0.21 0.445% * 0.2060% (0.56 0.02 0.60) = 0.002% HN ASP- 30 - HA ASP- 70 13.36 +/- 0.33 0.007% * 0.2491% (0.67 0.02 0.02) = 0.000% HN LEU 71 - HA ASP- 30 13.10 +/- 0.35 0.008% * 0.1159% (0.31 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 30 17.62 +/- 0.89 0.001% * 0.2333% (0.63 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 18.54 +/- 0.43 0.001% * 0.2166% (0.59 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 18.86 +/- 0.31 0.001% * 0.1514% (0.41 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 30 24.90 +/- 0.34 0.000% * 0.2946% (0.80 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 23.04 +/- 0.95 0.000% * 0.1715% (0.46 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 30 27.80 +/- 5.78 0.001% * 0.0595% (0.16 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 37.05 +/- 6.66 0.000% * 0.0437% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 30 48.83 +/- 8.43 0.000% * 0.1523% (0.41 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 56.70 +/-10.93 0.000% * 0.1119% (0.30 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.23, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 5.42, residual support = 61.4: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.982% * 89.1392% (0.17 5.42 61.44) = 100.000% kept HN ASP- 93 - HA ASP- 30 15.43 +/- 0.86 0.004% * 1.3039% (0.67 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 30 13.56 +/- 0.30 0.008% * 0.4478% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 70 16.18 +/- 0.33 0.003% * 1.1027% (0.56 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 30 21.26 +/- 0.27 0.001% * 1.4999% (0.77 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 20.43 +/- 0.79 0.001% * 0.9586% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 30 20.57 +/- 1.12 0.001% * 0.8051% (0.41 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.77 +/- 1.56 0.000% * 0.5919% (0.30 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 30 40.27 +/- 8.31 0.000% * 1.7798% (0.91 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 48.74 +/-10.09 0.000% * 1.3084% (0.67 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 30 51.78 +/- 9.04 0.000% * 0.6125% (0.31 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 59.38 +/-12.05 0.000% * 0.4503% (0.23 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.689, support = 4.72, residual support = 46.9: O HN ASP- 30 - HB2 ASP- 30 2.32 +/- 0.25 91.210% * 61.1932% (0.71 4.55 45.43) = 94.891% kept HN LEU 71 - HB2 ASP- 70 3.55 +/- 0.17 8.447% * 35.5717% (0.24 7.74 74.30) = 5.108% kept HN LEU 71 - HB2 ASP- 63 6.56 +/- 0.31 0.209% * 0.0919% (0.24 0.02 8.94) = 0.000% HN ASP- 30 - HB2 ASP- 63 8.46 +/- 0.52 0.046% * 0.2687% (0.71 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 30 8.25 +/- 0.39 0.063% * 0.1633% (0.43 0.02 0.60) = 0.000% HN ASP- 30 - HB2 ASP- 70 11.25 +/- 0.44 0.008% * 0.2687% (0.71 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 30 10.62 +/- 0.36 0.011% * 0.0919% (0.24 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 63 14.13 +/- 0.46 0.002% * 0.1633% (0.43 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 15.73 +/- 0.92 0.001% * 0.1850% (0.49 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 17.50 +/- 0.43 0.001% * 0.1633% (0.43 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 18.92 +/- 0.84 0.000% * 0.1850% (0.49 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 70 20.44 +/- 0.36 0.000% * 0.2336% (0.62 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 63 20.51 +/- 0.33 0.000% * 0.2336% (0.62 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 16.98 +/- 0.74 0.001% * 0.0389% (0.10 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 23.48 +/- 0.44 0.000% * 0.2336% (0.62 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 22.49 +/- 1.01 0.000% * 0.1850% (0.49 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 20.83 +/- 1.26 0.000% * 0.0557% (0.15 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 24.26 +/- 0.68 0.000% * 0.0640% (0.17 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 22.90 +/- 0.50 0.000% * 0.0441% (0.12 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 28.85 +/- 6.00 0.000% * 0.0472% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 27.13 +/- 0.53 0.000% * 0.0219% (0.06 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 34.71 +/- 6.65 0.000% * 0.0472% (0.13 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 33.31 +/- 4.44 0.000% * 0.0472% (0.13 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 49.59 +/- 8.91 0.000% * 0.1207% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 54.73 +/-10.61 0.000% * 0.1207% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 60.79 +/-14.62 0.000% * 0.0288% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 54.26 +/- 8.50 0.000% * 0.1207% (0.32 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 44.65 +/- 8.05 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 6.03, residual support = 61.4: O HN ASP- 70 - HB2 ASP- 70 2.12 +/- 0.14 99.948% * 86.8543% (0.18 6.03 61.44) = 100.000% kept HN ASP- 70 - HB2 ASP- 63 7.86 +/- 0.30 0.040% * 0.2880% (0.18 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 63 12.36 +/- 0.65 0.003% * 0.8388% (0.52 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 30 10.85 +/- 0.34 0.006% * 0.2880% (0.18 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 63 16.83 +/- 0.31 0.000% * 0.9648% (0.60 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 30 16.59 +/- 0.67 0.000% * 0.8388% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 70 17.77 +/- 0.30 0.000% * 0.9648% (0.60 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 70 19.43 +/- 0.70 0.000% * 0.8388% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 30 20.03 +/- 0.35 0.000% * 0.9648% (0.60 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 63 18.98 +/- 1.28 0.000% * 0.5179% (0.32 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 21.88 +/- 1.15 0.000% * 0.5179% (0.32 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 19.37 +/- 1.06 0.000% * 0.2299% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 25.47 +/- 1.47 0.000% * 0.5179% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 30 41.14 +/- 8.70 0.000% * 1.1449% (0.71 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 16 21.67 +/- 0.90 0.000% * 0.1234% (0.08 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 70 46.61 +/- 9.88 0.000% * 1.1449% (0.71 0.02 0.02) = 0.000% HN ASP- 93 - HB3 PHE 16 27.10 +/- 0.83 0.000% * 0.1998% (0.12 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 63 45.88 +/- 7.81 0.000% * 1.1449% (0.71 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 53.89 +/-12.88 0.000% * 0.2728% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 57.44 +/-11.68 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 28.78 +/- 0.48 0.000% * 0.0686% (0.04 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 52.52 +/- 9.58 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 56.99 +/- 9.66 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 63.43 +/-15.12 0.000% * 0.0939% (0.06 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 7.55, residual support = 227.8: O HN LEU 31 - HA LEU 31 2.79 +/- 0.05 99.924% * 98.0158% (0.85 7.55 227.85) = 100.000% kept HN GLY 64 - HA LEU 31 9.56 +/- 0.30 0.063% * 0.2684% (0.88 0.02 0.02) = 0.000% HN MET 96 - HA LEU 31 13.98 +/- 1.19 0.008% * 0.2986% (0.98 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 31 17.12 +/- 2.34 0.003% * 0.2934% (0.96 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 31 18.26 +/- 0.56 0.001% * 0.2684% (0.88 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 19.97 +/- 0.44 0.001% * 0.2763% (0.90 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 35.95 +/- 7.22 0.000% * 0.2934% (0.96 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 33.61 +/- 6.67 0.000% * 0.1342% (0.44 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 47.79 +/- 9.46 0.000% * 0.0924% (0.30 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 57.30 +/-10.36 0.000% * 0.0592% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 8.59, residual support = 148.9: O HN LYS+ 32 - HA LEU 31 3.63 +/- 0.01 99.785% * 99.7803% (0.98 8.59 148.89) = 100.000% kept HN LYS+ 20 - HA LEU 31 10.13 +/- 0.31 0.215% * 0.2197% (0.92 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 7.88, residual support = 227.8: O HN LEU 31 - HB2 LEU 31 2.17 +/- 0.16 99.884% * 98.0979% (0.28 7.88 227.85) = 100.000% kept HN GLY 64 - HB2 LEU 31 6.87 +/- 0.50 0.110% * 0.2573% (0.29 0.02 0.02) = 0.000% HN MET 96 - HB2 LEU 31 12.13 +/- 1.14 0.004% * 0.2863% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LEU 31 16.42 +/- 2.23 0.001% * 0.2812% (0.31 0.02 0.02) = 0.000% HN GLY 86 - HB2 LEU 31 17.87 +/- 0.73 0.000% * 0.2573% (0.29 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 19.31 +/- 0.61 0.000% * 0.2648% (0.30 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 36.87 +/- 6.59 0.000% * 0.2812% (0.31 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 34.48 +/- 6.06 0.000% * 0.1286% (0.14 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 48.80 +/- 9.09 0.000% * 0.0886% (0.10 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 58.32 +/-10.10 0.000% * 0.0568% (0.06 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.16, residual support = 148.9: HN LYS+ 32 - HB2 LEU 31 2.82 +/- 0.31 99.973% * 99.7483% (0.27 9.16 148.89) = 100.000% kept HN LYS+ 20 - HB2 LEU 31 11.50 +/- 0.32 0.027% * 0.2517% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.168, support = 7.48, residual support = 227.8: O HN LEU 31 - HB3 LEU 31 2.82 +/- 0.23 99.807% * 96.8558% (0.17 7.48 227.85) = 99.999% kept HN GLY 64 - HB3 LEU 31 8.18 +/- 0.43 0.177% * 0.2787% (0.18 0.02 0.02) = 0.001% HN MET 96 - HB3 LEU 31 13.56 +/- 1.24 0.011% * 0.4270% (0.28 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 LEU 31 17.48 +/- 2.39 0.003% * 0.4544% (0.30 0.02 0.02) = 0.000% HN GLY 86 - HB3 LEU 31 18.90 +/- 0.69 0.001% * 0.2787% (0.18 0.02 0.02) = 0.000% HN GLY 87 - HB3 LEU 31 20.43 +/- 0.66 0.001% * 0.2986% (0.19 0.02 0.02) = 0.000% HN TYR 107 - HB3 LEU 31 34.67 +/- 6.56 0.000% * 0.3942% (0.26 0.02 0.02) = 0.000% HN GLY 108 - HB3 LEU 31 37.02 +/- 7.08 0.000% * 0.4544% (0.30 0.02 0.02) = 0.000% HN SER 113 - HB3 LEU 31 48.81 +/- 9.53 0.000% * 0.3185% (0.21 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 58.27 +/-10.53 0.000% * 0.2396% (0.16 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.61, residual support = 148.9: HN LYS+ 32 - HB3 LEU 31 3.97 +/- 0.37 99.643% * 99.7600% (0.27 9.61 148.89) = 99.999% kept HN LYS+ 20 - HB3 LEU 31 10.38 +/- 0.43 0.357% * 0.2400% (0.31 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.48, residual support = 227.8: HN LEU 31 - HG LEU 31 4.39 +/- 0.23 97.307% * 97.9971% (0.87 7.48 227.85) = 99.992% kept HN GLY 64 - HG LEU 31 8.18 +/- 0.46 2.511% * 0.2709% (0.90 0.02 0.02) = 0.007% HN MET 96 - HG LEU 31 13.90 +/- 1.31 0.117% * 0.3014% (1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HG LEU 31 18.44 +/- 2.32 0.024% * 0.2961% (0.98 0.02 0.02) = 0.000% HN GLY 86 - HG LEU 31 17.66 +/- 1.18 0.024% * 0.2709% (0.90 0.02 0.02) = 0.000% HN GLY 87 - HG LEU 31 19.13 +/- 1.21 0.015% * 0.2789% (0.92 0.02 0.02) = 0.000% HN GLY 108 - HG LEU 31 38.30 +/- 6.95 0.001% * 0.2961% (0.98 0.02 0.02) = 0.000% HN TYR 107 - HG LEU 31 35.97 +/- 6.40 0.001% * 0.1354% (0.45 0.02 0.02) = 0.000% HN SER 113 - HG LEU 31 50.03 +/- 9.57 0.000% * 0.0932% (0.31 0.02 0.02) = 0.000% HN ALA 116 - HG LEU 31 59.43 +/-10.67 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.09 A, kept. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 8.5, residual support = 148.9: HN LYS+ 32 - HG LEU 31 4.10 +/- 0.68 99.111% * 99.7287% (0.83 8.50 148.89) = 99.998% kept HN LYS+ 20 - HG LEU 31 9.71 +/- 0.58 0.889% * 0.2713% (0.96 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.01 A, kept. Peak 1659 (3.94, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.75, residual support = 28.8: HA LEU 28 - QD1 LEU 31 2.87 +/- 0.41 99.018% * 96.9420% (0.57 3.75 28.79) = 99.994% kept HA GLU- 36 - QD1 LEU 31 7.77 +/- 0.78 0.405% * 0.8951% (0.98 0.02 0.02) = 0.004% HD3 PRO 23 - QD1 LEU 31 7.19 +/- 0.35 0.526% * 0.3427% (0.38 0.02 0.27) = 0.002% HA2 GLY 76 - QD1 LEU 31 11.81 +/- 0.59 0.030% * 0.3115% (0.34 0.02 0.02) = 0.000% QA GLY 86 - QD1 LEU 31 13.51 +/- 0.75 0.013% * 0.6273% (0.69 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 31 14.24 +/- 0.55 0.009% * 0.8813% (0.97 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1660 (8.18, 0.66, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 8.08, residual support = 227.8: HN LEU 31 - QD1 LEU 31 3.67 +/- 0.35 95.778% * 98.1432% (0.87 8.08 227.85) = 99.989% kept HN GLY 64 - QD1 LEU 31 6.34 +/- 0.48 3.916% * 0.2512% (0.90 0.02 0.02) = 0.010% HN MET 96 - QD1 LEU 31 10.83 +/- 1.07 0.202% * 0.2794% (1.00 0.02 0.02) = 0.001% HN GLY 86 - QD1 LEU 31 13.38 +/- 0.67 0.046% * 0.2512% (0.90 0.02 0.02) = 0.000% HN LYS+ 99 - QD1 LEU 31 14.91 +/- 1.62 0.030% * 0.2745% (0.98 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 31 14.58 +/- 0.51 0.027% * 0.2585% (0.92 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 31 32.01 +/- 5.56 0.001% * 0.2745% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 31 30.04 +/- 5.13 0.001% * 0.1256% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 31 41.82 +/- 7.76 0.000% * 0.0864% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 31 49.67 +/- 8.69 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.74, 0.66, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.0, residual support = 148.9: HN LYS+ 32 - QD1 LEU 31 2.49 +/- 0.77 99.734% * 99.8112% (1.00 10.00 148.89) = 99.999% kept HN LYS+ 20 - QD1 LEU 31 8.64 +/- 0.55 0.266% * 0.1888% (0.95 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.381, support = 3.01, residual support = 20.9: HA LEU 28 - QD2 LEU 31 4.64 +/- 0.16 66.435% * 36.7589% (0.25 3.75 28.79) = 72.289% kept HD3 PRO 23 - QD2 LEU 31 5.49 +/- 0.49 27.208% * 30.9840% (0.73 1.09 0.27) = 24.955% kept HA GLU- 36 - QD2 LEU 31 7.82 +/- 0.38 3.054% * 30.1996% (0.73 1.06 0.02) = 2.730% kept HB3 SER 27 - QD2 LEU 31 7.89 +/- 0.36 2.797% * 0.2186% (0.28 0.02 0.02) = 0.018% HA2 GLY 76 - QD2 LEU 31 10.98 +/- 0.29 0.379% * 0.5401% (0.69 0.02 0.02) = 0.006% QA GLY 86 - QD2 LEU 31 14.40 +/- 0.68 0.078% * 0.7588% (0.97 0.02 0.02) = 0.002% QA GLY 87 - QD2 LEU 31 15.53 +/- 0.76 0.050% * 0.5401% (0.69 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.12 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.868, residual support = 3.98: T QE TYR 22 - QD2 LEU 31 2.57 +/- 0.20 100.000% *100.0000% (0.99 0.87 3.98) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.12, residual support = 3.98: QD TYR 22 - QD2 LEU 31 2.86 +/- 0.32 99.745% * 96.6631% (0.92 1.12 3.98) = 99.996% kept QD TYR 77 - QD2 LEU 31 8.32 +/- 0.35 0.206% * 1.4925% (0.80 0.02 0.02) = 0.003% HD22 ASN 88 - QD2 LEU 31 13.11 +/- 0.76 0.016% * 1.5568% (0.84 0.02 0.02) = 0.000% HN GLY 59 - QD2 LEU 31 11.54 +/- 0.50 0.033% * 0.2876% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.68, residual support = 9.37: HN LYS+ 34 - QD2 LEU 31 3.94 +/- 0.30 99.815% * 99.8533% (0.99 4.68 9.37) = 100.000% kept HN THR 42 - QD2 LEU 31 11.48 +/- 0.59 0.185% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 4.33, residual support = 13.3: HN LEU 35 - QD2 LEU 31 4.12 +/- 0.32 90.476% * 41.1537% (0.92 4.07 11.83) = 87.229% kept HN ASP- 30 - QD2 LEU 31 6.09 +/- 0.14 9.355% * 58.2691% (0.87 6.13 23.14) = 12.770% kept HN PHE 91 - QD2 LEU 31 13.96 +/- 0.63 0.067% * 0.2116% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - QD2 LEU 31 14.88 +/- 0.43 0.045% * 0.1153% (0.53 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 31 14.39 +/- 1.17 0.058% * 0.0748% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 31 44.19 +/- 8.39 0.000% * 0.1755% (0.80 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.67, residual support = 227.8: HN LEU 31 - QD2 LEU 31 4.13 +/- 0.09 98.409% * 98.0461% (0.87 7.67 227.85) = 99.996% kept HN GLY 64 - QD2 LEU 31 8.52 +/- 0.33 1.328% * 0.2643% (0.90 0.02 0.02) = 0.004% HN MET 96 - QD2 LEU 31 12.83 +/- 0.99 0.133% * 0.2941% (1.00 0.02 0.02) = 0.000% HN GLY 86 - QD2 LEU 31 14.51 +/- 0.63 0.055% * 0.2643% (0.90 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 31 16.08 +/- 1.81 0.038% * 0.2889% (0.98 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 31 15.92 +/- 0.63 0.032% * 0.2721% (0.92 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 31 31.69 +/- 6.14 0.002% * 0.2889% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 31 29.79 +/- 5.67 0.003% * 0.1321% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 31 41.34 +/- 8.23 0.000% * 0.0910% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 31 49.13 +/- 9.12 0.000% * 0.0583% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 8.64, residual support = 148.9: HN LYS+ 32 - QD2 LEU 31 3.80 +/- 0.20 96.275% * 99.7816% (1.00 8.64 148.89) = 99.992% kept HN LYS+ 20 - QD2 LEU 31 6.66 +/- 0.32 3.725% * 0.2184% (0.95 0.02 0.02) = 0.008% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 2.9, residual support = 21.7: HG LEU 35 - QD2 LEU 31 3.06 +/- 0.47 78.267% * 25.3488% (0.95 2.43 11.83) = 71.932% kept HB2 LEU 35 - QD2 LEU 31 4.54 +/- 0.86 16.151% * 35.6530% (0.95 3.41 11.83) = 20.877% kept HG2 LYS+ 32 - QD2 LEU 31 5.04 +/- 0.49 5.125% * 38.6781% (0.57 6.18 148.89) = 7.187% kept HB3 MET 46 - QD2 LEU 31 7.70 +/- 0.43 0.334% * 0.2210% (1.00 0.02 0.02) = 0.003% HB2 LEU 50 - QD2 LEU 31 9.10 +/- 0.46 0.123% * 0.0991% (0.45 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.688, support = 4.37, residual support = 104.7: HG2 LYS+ 32 - QD1 LEU 31 3.61 +/- 0.70 43.200% * 57.0784% (0.57 5.83 148.89) = 67.783% kept HG LEU 35 - QD1 LEU 31 3.71 +/- 0.77 39.888% * 21.3115% (0.95 1.30 11.83) = 23.368% kept HB2 LEU 35 - QD1 LEU 31 4.68 +/- 1.08 15.228% * 21.1090% (0.95 1.29 11.83) = 8.836% kept T HB3 MET 46 - QD1 LEU 31 6.57 +/- 0.77 1.026% * 0.3459% (1.00 0.02 0.02) = 0.010% HB2 LEU 50 - QD1 LEU 31 7.83 +/- 0.61 0.657% * 0.1551% (0.45 0.02 0.02) = 0.003% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 3.56, residual support = 28.8: HA LEU 28 - HG LEU 31 3.76 +/- 0.27 96.964% * 96.4745% (0.53 3.56 28.79) = 99.985% kept HD3 PRO 23 - HG LEU 31 7.16 +/- 0.73 2.686% * 0.4234% (0.41 0.02 0.27) = 0.012% HA GLU- 36 - HG LEU 31 10.57 +/- 0.93 0.273% * 0.9938% (0.96 0.02 0.02) = 0.003% HA2 GLY 76 - HG LEU 31 13.24 +/- 0.86 0.058% * 0.3865% (0.38 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 31 18.57 +/- 1.29 0.008% * 0.9741% (0.95 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 31 17.64 +/- 1.13 0.010% * 0.7478% (0.73 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.84, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.786, support = 4.64, residual support = 140.3: O T QB LYS+ 32 - HA LYS+ 32 2.16 +/- 0.01 64.329% * 33.9888% (0.87 4.56 155.09) = 79.790% kept T HB2 LEU 35 - HA LYS+ 32 3.21 +/- 0.98 24.025% * 11.8394% (0.33 4.17 52.36) = 10.380% kept O T HG2 LYS+ 32 - HA LYS+ 32 3.44 +/- 0.20 4.197% * 37.7250% (0.74 5.93 155.09) = 5.778% kept HG LEU 35 - HA LYS+ 32 3.32 +/- 0.48 7.027% * 15.8007% (0.33 5.57 52.36) = 4.052% kept HB3 MET 46 - HA LYS+ 32 5.12 +/- 0.48 0.408% * 0.0329% (0.19 0.02 5.26) = 0.000% HB VAL 82 - HA LYS+ 32 9.71 +/- 0.54 0.008% * 0.1492% (0.87 0.02 0.02) = 0.000% HB2 LEU 50 - HA LYS+ 32 12.48 +/- 0.29 0.002% * 0.1443% (0.84 0.02 0.02) = 0.000% QB GLU- 60 - HA LYS+ 32 11.13 +/- 0.53 0.004% * 0.0463% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA LYS+ 32 14.68 +/- 0.57 0.001% * 0.0875% (0.51 0.02 0.02) = 0.000% T HG3 PRO 17 - HA LYS+ 32 17.16 +/- 0.84 0.000% * 0.1443% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 16.23 +/- 0.40 0.000% * 0.0415% (0.24 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1673 (1.33, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.75, residual support = 52.4: HB3 LEU 35 - HA LYS+ 32 2.86 +/- 0.57 98.005% * 96.7862% (0.90 3.75 52.36) = 99.993% kept HB3 LEU 28 - HA LYS+ 32 6.95 +/- 0.97 1.247% * 0.3167% (0.55 0.02 9.16) = 0.004% HG2 LYS+ 20 - HA LYS+ 32 8.32 +/- 0.33 0.294% * 0.5292% (0.92 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA LYS+ 32 8.70 +/- 0.35 0.219% * 0.3167% (0.55 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 32 10.03 +/- 0.36 0.094% * 0.1833% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 32 9.92 +/- 0.61 0.110% * 0.1395% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA LYS+ 32 13.29 +/- 0.39 0.016% * 0.2300% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 32 14.32 +/- 0.32 0.010% * 0.2939% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 32 16.30 +/- 0.44 0.005% * 0.5484% (0.95 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 32 35.77 +/- 6.60 0.000% * 0.1395% (0.24 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 32 64.57 +/-10.07 0.000% * 0.5165% (0.90 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.547, support = 5.72, residual support = 154.3: O T HG3 LYS+ 32 - HA LYS+ 32 3.75 +/- 0.11 49.345% * 98.2503% (0.55 5.75 155.09) = 99.506% kept QB ALA 81 - HA LYS+ 32 3.77 +/- 0.35 49.078% * 0.4831% (0.78 0.02 0.02) = 0.487% QG2 THR 11 - HA LYS+ 32 7.29 +/- 0.37 0.955% * 0.2058% (0.33 0.02 0.02) = 0.004% T QG2 THR 10 - HA LYS+ 32 10.03 +/- 0.36 0.136% * 0.5749% (0.93 0.02 0.02) = 0.002% QD2 LEU 71 - HA LYS+ 32 9.07 +/- 0.37 0.258% * 0.1677% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA LYS+ 32 10.01 +/- 0.33 0.140% * 0.1504% (0.24 0.02 0.02) = 0.000% HB3 LEU 50 - HA LYS+ 32 10.86 +/- 0.31 0.088% * 0.1677% (0.27 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 1 structures by 0.14 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 6.02, residual support = 52.4: T QD1 LEU 35 - HA LYS+ 32 2.26 +/- 0.51 99.769% * 98.6385% (0.47 6.02 52.36) = 100.000% kept QD2 LEU 68 - HA LYS+ 32 7.22 +/- 0.50 0.189% * 0.1499% (0.22 0.02 0.02) = 0.000% QG1 VAL 4 - HA LYS+ 32 11.69 +/- 0.33 0.010% * 0.4626% (0.67 0.02 0.02) = 0.000% T QB ALA 24 - HA LYS+ 32 12.93 +/- 0.31 0.006% * 0.6371% (0.92 0.02 0.02) = 0.000% T QG2 THR 10 - HA LYS+ 32 10.03 +/- 0.36 0.025% * 0.1118% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 1.31, residual support = 2.23: QG2 VAL 43 - HA LYS+ 32 4.10 +/- 0.72 54.271% * 71.7272% (0.96 1.07 2.24) = 77.478% kept QG1 VAL 43 - HA LYS+ 32 4.51 +/- 1.38 44.655% * 25.3134% (0.17 2.14 2.24) = 22.498% kept QG2 THR 41 - HA LYS+ 32 7.43 +/- 0.37 0.927% * 1.1295% (0.81 0.02 0.02) = 0.021% T QG2 THR 10 - HA LYS+ 32 10.03 +/- 0.36 0.132% * 1.3254% (0.95 0.02 0.02) = 0.003% HG LEU 57 - HA LYS+ 32 15.62 +/- 0.43 0.010% * 0.2676% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LYS+ 32 17.30 +/- 0.86 0.005% * 0.2368% (0.17 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.56, residual support = 155.1: O T HA LYS+ 32 - QB LYS+ 32 2.16 +/- 0.01 99.995% * 98.3932% (0.60 4.56 155.09) = 100.000% kept HA ALA 24 - QB LYS+ 32 12.55 +/- 0.43 0.003% * 0.7107% (0.99 0.02 0.02) = 0.000% HD3 PRO 17 - QB LYS+ 32 16.75 +/- 0.55 0.000% * 0.6981% (0.97 0.02 0.02) = 0.000% HA2 GLY 25 - QB LYS+ 32 13.83 +/- 0.27 0.001% * 0.1980% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.93, residual support = 155.1: O T HA LYS+ 32 - HG2 LYS+ 32 3.44 +/- 0.20 99.927% * 99.0592% (0.74 5.93 155.09) = 100.000% kept HA ALA 24 - HG2 LYS+ 32 12.65 +/- 0.44 0.041% * 0.4283% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 LYS+ 32 13.44 +/- 0.23 0.029% * 0.0765% (0.17 0.02 0.02) = 0.000% T HD3 PRO 17 - HG2 LYS+ 32 20.52 +/- 0.76 0.002% * 0.4360% (0.97 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1679 (1.84, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 5.11, residual support = 155.1: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 80.521% * 67.7947% (0.96 5.21 155.09) = 90.073% kept O QB LYS+ 32 - HG3 LYS+ 32 2.22 +/- 0.04 19.339% * 31.1091% (0.55 4.18 155.09) = 9.927% kept HB3 MET 46 - HG3 LYS+ 32 5.91 +/- 0.58 0.071% * 0.1279% (0.47 0.02 5.26) = 0.000% HB2 LEU 35 - HG3 LYS+ 32 6.72 +/- 0.95 0.039% * 0.1804% (0.66 0.02 52.36) = 0.000% T HG LEU 35 - HG3 LYS+ 32 6.77 +/- 0.48 0.026% * 0.1804% (0.66 0.02 52.36) = 0.000% HB VAL 82 - HG3 LYS+ 32 11.06 +/- 0.99 0.002% * 0.1487% (0.55 0.02 0.02) = 0.000% HB2 LEU 50 - HG3 LYS+ 32 12.02 +/- 0.45 0.001% * 0.2621% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 13.99 +/- 0.69 0.000% * 0.0585% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 32 20.13 +/- 1.02 0.000% * 0.1382% (0.51 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.75, residual support = 155.1: O T HA LYS+ 32 - HG3 LYS+ 32 3.75 +/- 0.11 99.884% * 99.0301% (0.74 5.75 155.09) = 100.000% kept T HA ALA 24 - HG3 LYS+ 32 12.65 +/- 0.40 0.070% * 0.4416% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 LYS+ 32 13.81 +/- 0.47 0.042% * 0.0789% (0.17 0.02 0.02) = 0.000% HD3 PRO 17 - HG3 LYS+ 32 20.35 +/- 0.81 0.004% * 0.4495% (0.97 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.446, support = 3.45, residual support = 145.7: O HE3 LYS+ 32 - QD LYS+ 32 2.41 +/- 0.11 85.539% * 63.3839% (0.41 3.64 155.09) = 93.589% kept QB ASN 29 - QD LYS+ 32 3.34 +/- 0.23 13.049% * 28.4276% (0.96 0.70 9.25) = 6.403% kept HB3 ASP- 6 - QD LYS+ 21 6.22 +/- 0.68 0.523% * 0.4667% (0.55 0.02 44.28) = 0.004% HB3 ASP- 93 - QD LYS+ 32 6.37 +/- 1.12 0.396% * 0.3479% (0.41 0.02 0.02) = 0.002% HB3 TYR 5 - QD LYS+ 21 6.67 +/- 0.73 0.356% * 0.1406% (0.17 0.02 4.50) = 0.001% HB3 ASP- 75 - QD LYS+ 21 7.78 +/- 0.74 0.103% * 0.3473% (0.41 0.02 0.02) = 0.001% QE LYS+ 99 - QD LYS+ 32 12.81 +/- 2.38 0.012% * 0.8005% (0.94 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 32 12.39 +/- 0.53 0.005% * 0.4119% (0.49 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 32 12.39 +/- 0.43 0.005% * 0.4119% (0.49 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 32 16.03 +/- 2.53 0.003% * 0.3794% (0.45 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 32 12.95 +/- 0.57 0.004% * 0.2353% (0.28 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 21 15.02 +/- 0.54 0.002% * 0.4879% (0.58 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 32 17.15 +/- 0.51 0.001% * 0.7811% (0.92 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 32 17.30 +/- 0.73 0.001% * 0.5813% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 21 16.03 +/- 0.64 0.001% * 0.2461% (0.29 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 16.29 +/- 0.65 0.001% * 0.2461% (0.29 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 21 17.35 +/- 0.65 0.001% * 0.2079% (0.25 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 21 22.85 +/- 3.77 0.000% * 0.4783% (0.56 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 21 24.67 +/- 4.65 0.000% * 0.2267% (0.27 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 22.41 +/- 1.22 0.000% * 0.2079% (0.25 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 46.19 +/- 4.44 0.000% * 0.1853% (0.22 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 51.30 +/- 7.41 0.000% * 0.1891% (0.22 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 41.71 +/- 2.17 0.000% * 0.0878% (0.10 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 62.03 +/-11.25 0.000% * 0.0954% (0.11 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 64.60 +/-12.94 0.000% * 0.1809% (0.21 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 64.54 +/-12.83 0.000% * 0.1346% (0.16 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 65.54 +/-11.85 0.000% * 0.0954% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 118 59.60 +/- 9.01 0.000% * 0.0805% (0.09 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 60.81 +/- 8.58 0.000% * 0.0805% (0.09 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 62.11 +/-11.72 0.000% * 0.0545% (0.06 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 5.74, residual support = 155.1: HE3 LYS+ 32 - HA LYS+ 32 4.76 +/- 0.53 91.098% * 98.4753% (0.87 5.74 155.09) = 99.980% kept QB ASN 29 - HA LYS+ 32 7.30 +/- 0.16 8.520% * 0.2013% (0.51 0.02 9.25) = 0.019% HB3 ASP- 70 - HA LYS+ 32 15.40 +/- 0.48 0.096% * 0.3619% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 32 17.62 +/- 3.11 0.101% * 0.1862% (0.47 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 32 15.40 +/- 0.42 0.095% * 0.1715% (0.44 0.02 0.02) = 0.000% QB MET 102 - HA LYS+ 32 20.83 +/- 3.13 0.027% * 0.3532% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 32 16.70 +/- 0.54 0.058% * 0.0852% (0.22 0.02 0.02) = 0.000% QB ASP- 105 - HA LYS+ 32 27.12 +/- 4.39 0.005% * 0.1064% (0.27 0.02 0.02) = 0.000% QB ASP- 112 - HA LYS+ 32 42.55 +/- 8.56 0.001% * 0.0590% (0.15 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 4 structures by 0.11 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 4.78, residual support = 155.1: HE2 LYS+ 32 - HA LYS+ 32 4.43 +/- 0.25 95.765% * 98.7591% (0.94 4.78 155.09) = 99.995% kept HG2 MET 26 - HA LYS+ 32 7.77 +/- 0.31 3.451% * 0.0848% (0.19 0.02 0.16) = 0.003% HB3 PHE 91 - HA LYS+ 32 12.34 +/- 1.11 0.256% * 0.4052% (0.92 0.02 0.02) = 0.001% HD3 ARG+ 47 - HA LYS+ 32 11.25 +/- 0.81 0.455% * 0.2254% (0.51 0.02 0.02) = 0.001% HB2 ASP- 52 - HA LYS+ 32 15.86 +/- 0.36 0.048% * 0.3111% (0.71 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 32 20.64 +/- 2.80 0.014% * 0.0954% (0.22 0.02 0.02) = 0.000% HB2 ASP- 55 - HA LYS+ 32 20.10 +/- 0.36 0.011% * 0.1191% (0.27 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 5.54, residual support = 143.3: O HE3 LYS+ 32 - HG2 LYS+ 32 3.74 +/- 0.21 69.770% * 82.2119% (0.95 5.76 155.09) = 91.895% kept QB ASN 29 - HG2 LYS+ 32 4.42 +/- 0.54 30.135% * 16.7879% (0.36 3.07 9.25) = 8.105% kept HB3 ASP- 70 - HG2 LYS+ 32 13.61 +/- 0.51 0.030% * 0.2906% (0.97 0.02 0.02) = 0.000% QB MET 102 - HG2 LYS+ 32 18.87 +/- 3.13 0.015% * 0.2886% (0.96 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 32 15.44 +/- 2.90 0.034% * 0.0993% (0.33 0.02 0.02) = 0.000% HB3 ASP- 6 - HG2 LYS+ 32 17.17 +/- 0.58 0.007% * 0.0899% (0.30 0.02 0.02) = 0.000% HB3 ASP- 75 - HG2 LYS+ 32 17.56 +/- 0.84 0.007% * 0.0394% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HG2 LYS+ 32 25.64 +/- 4.05 0.001% * 0.1197% (0.40 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 41.62 +/- 8.09 0.000% * 0.0726% (0.24 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 5.75, residual support = 149.7: O HE3 LYS+ 32 - HG3 LYS+ 32 3.15 +/- 0.53 85.939% * 80.0585% (0.87 5.88 155.09) = 96.296% kept QB ASN 29 - HG3 LYS+ 32 4.82 +/- 0.65 14.009% * 18.8903% (0.51 2.36 9.25) = 3.704% kept HB3 ASP- 70 - HG3 LYS+ 32 12.97 +/- 0.62 0.024% * 0.2875% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HG3 LYS+ 32 15.93 +/- 2.79 0.016% * 0.1479% (0.47 0.02 0.02) = 0.000% QB MET 102 - HG3 LYS+ 32 19.54 +/- 2.93 0.004% * 0.2805% (0.89 0.02 0.02) = 0.000% HB3 ASP- 6 - HG3 LYS+ 32 17.17 +/- 0.32 0.004% * 0.1362% (0.43 0.02 0.02) = 0.000% HB3 ASP- 75 - HG3 LYS+ 32 17.39 +/- 0.61 0.004% * 0.0677% (0.22 0.02 0.02) = 0.000% QB ASP- 105 - HG3 LYS+ 32 26.38 +/- 3.78 0.000% * 0.0845% (0.27 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 42.38 +/- 8.01 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 4.56, residual support = 155.1: O HE2 LYS+ 32 - HG3 LYS+ 32 3.66 +/- 0.07 99.501% * 98.7179% (0.97 4.56 155.09) = 99.998% kept HD3 ARG+ 47 - HG3 LYS+ 32 10.73 +/- 1.34 0.321% * 0.3152% (0.70 0.02 0.02) = 0.001% HB3 PHE 91 - HG3 LYS+ 32 11.24 +/- 1.21 0.153% * 0.3476% (0.78 0.02 0.02) = 0.001% HB2 ASP- 52 - HG3 LYS+ 32 16.31 +/- 0.51 0.013% * 0.3893% (0.87 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 32 18.94 +/- 2.66 0.009% * 0.1629% (0.36 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 21.48 +/- 0.57 0.002% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 4.85, residual support = 155.1: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 99.586% * 98.4234% (0.80 4.85 155.09) = 100.000% kept HB2 TYR 100 - QE LYS+ 99 5.54 +/- 1.06 0.396% * 0.0371% (0.07 0.02 6.44) = 0.000% HD3 ARG+ 47 - HE3 LYS+ 32 9.07 +/- 0.92 0.008% * 0.3724% (0.73 0.02 0.02) = 0.000% HB3 PHE 91 - HE3 LYS+ 32 9.30 +/- 1.21 0.008% * 0.2777% (0.55 0.02 0.02) = 0.000% T HE2 LYS+ 32 - QE LYS+ 99 15.05 +/- 2.95 0.001% * 0.0667% (0.13 0.02 0.02) = 0.000% HB2 ASP- 52 - HE3 LYS+ 32 18.13 +/- 0.58 0.000% * 0.4208% (0.83 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 32 18.47 +/- 2.64 0.000% * 0.2259% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 21.40 +/- 3.32 0.000% * 0.0612% (0.12 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 20.67 +/- 2.99 0.000% * 0.0456% (0.09 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 28.46 +/- 3.16 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.85, residual support = 155.1: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 99.870% * 98.5401% (0.84 4.85 155.09) = 100.000% kept QB ASN 29 - HE2 LYS+ 32 5.54 +/- 0.56 0.129% * 0.0913% (0.19 0.02 9.25) = 0.000% T QE LYS+ 99 - HE2 LYS+ 32 15.05 +/- 2.95 0.001% * 0.0812% (0.17 0.02 0.02) = 0.000% HB3 ASP- 70 - HE2 LYS+ 32 16.14 +/- 0.53 0.000% * 0.3959% (0.81 0.02 0.02) = 0.000% QB MET 102 - HE2 LYS+ 32 18.57 +/- 2.88 0.000% * 0.4021% (0.83 0.02 0.02) = 0.000% QB ASP- 105 - HE2 LYS+ 32 25.37 +/- 4.10 0.000% * 0.2488% (0.51 0.02 0.02) = 0.000% HB3 ASP- 6 - HE2 LYS+ 32 19.61 +/- 0.44 0.000% * 0.0718% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HE2 LYS+ 32 41.50 +/- 7.87 0.000% * 0.1687% (0.35 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.652, support = 0.0195, residual support = 0.0195: HA1 GLY 64 - HG2 LYS+ 32 5.82 +/- 0.31 69.637% * 13.2713% (0.70 0.02 0.02) = 76.772% kept QB SER 95 - HG2 LYS+ 32 7.17 +/- 0.87 23.859% * 10.3472% (0.55 0.02 0.02) = 20.508% kept HA LEU 68 - HG2 LYS+ 32 9.97 +/- 0.57 2.972% * 3.2007% (0.17 0.02 0.02) = 0.790% HA VAL 39 - HG2 LYS+ 32 12.19 +/- 0.33 0.853% * 8.8960% (0.47 0.02 0.02) = 0.630% HB THR 41 - HG2 LYS+ 32 12.58 +/- 0.33 0.713% * 10.3472% (0.55 0.02 0.02) = 0.612% HB3 SER 45 - HG2 LYS+ 32 11.40 +/- 0.40 1.276% * 3.2007% (0.17 0.02 0.02) = 0.339% HB3 SER 67 - HG2 LYS+ 32 12.84 +/- 0.42 0.604% * 4.5572% (0.24 0.02 0.02) = 0.229% QB SER 103 - HG2 LYS+ 32 21.49 +/- 2.84 0.048% * 16.3907% (0.87 0.02 0.02) = 0.065% T HD2 PRO 17 - HG2 LYS+ 32 20.60 +/- 0.61 0.036% * 17.2886% (0.92 0.02 0.02) = 0.052% HA1 GLY 108 - HG2 LYS+ 32 36.59 +/- 6.60 0.003% * 5.6409% (0.30 0.02 0.02) = 0.001% QB SER 113 - HG2 LYS+ 32 44.29 +/- 8.12 0.001% * 6.8593% (0.36 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 7.33, residual support = 155.1: O HN LYS+ 32 - QB LYS+ 32 2.76 +/- 0.10 99.985% * 99.6927% (0.86 7.33 155.09) = 100.000% kept HN LYS+ 20 - QB LYS+ 32 12.01 +/- 0.35 0.015% * 0.3073% (0.97 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 6.34, residual support = 48.4: HN LYS+ 33 - QB LYS+ 32 3.30 +/- 0.14 99.904% * 99.6766% (0.94 6.34 48.35) = 100.000% kept HN VAL 73 - QB LYS+ 32 11.38 +/- 0.51 0.065% * 0.1617% (0.48 0.02 0.02) = 0.000% HN GLY 72 - QB LYS+ 32 12.91 +/- 0.53 0.030% * 0.1617% (0.48 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.575, support = 0.0192, residual support = 0.0192: HA1 GLY 64 - HA LYS+ 32 8.55 +/- 0.25 34.758% * 13.2713% (0.71 0.02 0.02) = 46.547% kept HA VAL 39 - HA LYS+ 32 9.31 +/- 0.28 21.037% * 8.8960% (0.47 0.02 0.02) = 18.884% kept QB SER 95 - HA LYS+ 32 9.74 +/- 0.87 17.385% * 10.3472% (0.55 0.02 0.02) = 18.152% kept HB THR 41 - HA LYS+ 32 10.70 +/- 0.35 9.206% * 10.3472% (0.55 0.02 0.02) = 9.613% kept HA LEU 68 - HA LYS+ 32 10.84 +/- 0.36 8.440% * 3.2007% (0.17 0.02 0.02) = 2.726% kept HB3 SER 45 - HA LYS+ 32 11.21 +/- 0.39 6.971% * 3.2007% (0.17 0.02 0.02) = 2.252% T HD2 PRO 17 - HA LYS+ 32 17.31 +/- 0.43 0.508% * 17.2886% (0.92 0.02 0.02) = 0.887% HB3 SER 67 - HA LYS+ 32 14.36 +/- 0.42 1.542% * 4.5572% (0.24 0.02 0.02) = 0.709% QB SER 103 - HA LYS+ 32 23.20 +/- 2.93 0.133% * 16.3907% (0.87 0.02 0.02) = 0.220% HA1 GLY 108 - HA LYS+ 32 37.94 +/- 7.16 0.014% * 5.6409% (0.30 0.02 0.02) = 0.008% QB SER 113 - HA LYS+ 32 45.14 +/- 8.66 0.005% * 6.8593% (0.36 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 7.55, residual support = 48.4: O HN LYS+ 33 - HA LYS+ 32 3.59 +/- 0.02 99.657% * 99.5756% (0.71 7.55 48.35) = 100.000% kept HN VAL 73 - HA LYS+ 32 12.42 +/- 0.40 0.060% * 0.2777% (0.74 0.02 0.02) = 0.000% HN THR 42 - HA LYS+ 32 9.85 +/- 0.70 0.259% * 0.0561% (0.15 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 32 14.32 +/- 0.41 0.025% * 0.0906% (0.24 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 8.34, residual support = 52.4: HN LEU 35 - HA LYS+ 32 2.85 +/- 0.12 99.251% * 99.0725% (0.92 8.34 52.36) = 99.999% kept HN ASP- 30 - HA LYS+ 32 6.83 +/- 0.10 0.540% * 0.1126% (0.44 0.02 17.85) = 0.001% HN ASP- 44 - HA LYS+ 32 8.15 +/- 0.31 0.190% * 0.1032% (0.40 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 32 13.34 +/- 0.67 0.010% * 0.2252% (0.87 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 32 14.27 +/- 1.14 0.007% * 0.1919% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 32 20.35 +/- 0.34 0.001% * 0.0440% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 32 52.28 +/- 9.39 0.000% * 0.2506% (0.97 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 8.76, residual support = 155.1: O HN LYS+ 32 - HA LYS+ 32 2.79 +/- 0.04 99.976% * 99.7747% (0.96 8.76 155.09) = 100.000% kept HN LYS+ 20 - HA LYS+ 32 11.27 +/- 0.36 0.024% * 0.2253% (0.95 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1696 (8.11, 1.85, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.756, support = 0.0194, residual support = 0.0194: HN GLU- 8 - QB LYS+ 32 11.43 +/- 0.41 40.462% * 19.7738% (0.96 0.02 0.02) = 56.985% kept HN LEU 71 - QB LYS+ 32 11.97 +/- 0.51 30.771% * 8.4235% (0.41 0.02 0.02) = 18.461% kept HN GLY 25 - QB LYS+ 32 13.11 +/- 0.40 17.775% * 14.0744% (0.68 0.02 0.02) = 17.818% kept HN TYR 100 - QB LYS+ 32 15.77 +/- 2.39 8.680% * 6.3240% (0.31 0.02 0.02) = 3.910% kept HN THR 2 - QB LYS+ 32 19.64 +/- 1.58 1.758% * 18.3756% (0.89 0.02 0.02) = 2.300% HN THR 106 - QB LYS+ 32 27.93 +/- 5.10 0.550% * 13.2548% (0.64 0.02 0.02) = 0.519% HN LYS+ 119 - QB LYS+ 32 59.18 +/- 9.18 0.004% * 19.7738% (0.96 0.02 0.02) = 0.006% Distance limit 3.96 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 1.14, residual support = 9.25: HA ASN 29 - HG3 LYS+ 32 2.96 +/- 0.74 99.374% * 89.6711% (0.78 1.14 9.25) = 99.992% kept HA SER 95 - HG3 LYS+ 32 9.30 +/- 0.98 0.196% * 1.5749% (0.78 0.02 0.02) = 0.003% HA ALA 65 - HG3 LYS+ 32 9.21 +/- 0.62 0.170% * 0.8086% (0.40 0.02 0.02) = 0.002% HA VAL 82 - HG3 LYS+ 32 10.93 +/- 0.67 0.146% * 0.6709% (0.33 0.02 0.02) = 0.001% HA LYS+ 66 - HG3 LYS+ 32 11.50 +/- 0.59 0.049% * 1.7061% (0.84 0.02 0.02) = 0.001% HA LYS+ 69 - HG3 LYS+ 32 14.26 +/- 0.38 0.017% * 1.8156% (0.89 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 32 15.56 +/- 0.52 0.012% * 1.8605% (0.92 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 32 12.47 +/- 0.58 0.032% * 0.3892% (0.19 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 32 18.87 +/- 0.55 0.004% * 1.5031% (0.74 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.67, residual support = 155.1: HN LYS+ 32 - HG3 LYS+ 32 2.35 +/- 0.37 99.997% * 99.7725% (0.96 8.67 155.09) = 100.000% kept HN LYS+ 20 - HG3 LYS+ 32 14.14 +/- 0.42 0.003% * 0.2275% (0.95 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 3.61, residual support = 19.6: HN LYS+ 34 - HG2 LYS+ 32 4.60 +/- 0.28 98.994% * 96.8906% (0.27 3.61 19.62) = 99.983% kept HN THR 42 - HG2 LYS+ 32 10.87 +/- 0.60 0.614% * 1.8615% (0.93 0.02 0.02) = 0.012% HN VAL 73 - HG2 LYS+ 32 12.14 +/- 0.72 0.392% * 1.2478% (0.63 0.02 0.02) = 0.005% Distance limit 4.96 A violated in 0 structures by 0.03 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 3.9, residual support = 25.8: HN ASP- 30 - HG2 LYS+ 32 4.21 +/- 0.34 77.503% * 48.3302% (0.87 3.85 17.85) = 76.840% kept HN LEU 35 - HG2 LYS+ 32 5.22 +/- 0.14 22.176% * 50.9078% (0.87 4.05 52.36) = 23.159% kept HN PHE 91 - HG2 LYS+ 32 13.46 +/- 0.85 0.087% * 0.2650% (0.92 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 13.65 +/- 1.04 0.078% * 0.0865% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.24 +/- 0.57 0.152% * 0.0379% (0.13 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 22.01 +/- 0.85 0.004% * 0.1586% (0.55 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 51.33 +/- 8.78 0.000% * 0.2141% (0.74 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 3 structures by 0.09 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 9.08, residual support = 155.1: HN LYS+ 32 - HG2 LYS+ 32 1.79 +/- 0.33 99.999% * 99.7164% (0.63 9.08 155.09) = 100.000% kept HN LYS+ 20 - HG2 LYS+ 32 13.85 +/- 0.55 0.001% * 0.2836% (0.81 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 0.02, residual support = 155.0: HN LYS+ 32 - HE2 LYS+ 32 4.61 +/- 0.27 99.930% * 45.2918% (0.64 0.02 155.09) = 99.915% kept HN LYS+ 20 - HE2 LYS+ 32 15.64 +/- 0.41 0.070% * 54.7082% (0.78 0.02 0.02) = 0.085% Distance limit 4.29 A violated in 15 structures by 0.36 A, eliminated. Peak unassigned. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.377, support = 0.02, residual support = 2.23: HA VAL 43 - HE3 LYS+ 32 4.30 +/- 0.40 99.640% * 35.1598% (0.38 0.02 2.24) = 99.820% kept HA2 GLY 59 - HE3 LYS+ 32 14.27 +/- 0.57 0.094% * 50.7327% (0.55 0.02 0.02) = 0.136% HA VAL 43 - QE LYS+ 99 16.34 +/- 3.70 0.263% * 5.7749% (0.06 0.02 0.02) = 0.043% HA2 GLY 59 - QE LYS+ 99 25.27 +/- 2.28 0.003% * 8.3326% (0.09 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 2 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.38, residual support = 114.6: O HB2 LYS+ 33 - QG LYS+ 33 2.19 +/- 0.01 97.033% * 98.5948% (0.78 5.38 114.60) = 99.988% kept HB3 GLU- 36 - QG LYS+ 33 4.16 +/- 0.54 2.900% * 0.3765% (0.81 0.02 4.29) = 0.011% HB2 MET 46 - QG LYS+ 33 7.91 +/- 0.57 0.049% * 0.3041% (0.65 0.02 0.02) = 0.000% HG3 PRO 23 - QG LYS+ 33 11.06 +/- 0.28 0.006% * 0.3765% (0.81 0.02 0.02) = 0.000% HB3 MET 26 - QG LYS+ 33 10.17 +/- 0.38 0.010% * 0.0665% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 14.09 +/- 0.32 0.001% * 0.0665% (0.14 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 19.93 +/- 0.42 0.000% * 0.2150% (0.46 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1708 (1.91, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 4.62, residual support = 114.6: O HB3 LYS+ 33 - QG LYS+ 33 2.55 +/- 0.03 99.920% * 98.0448% (0.78 4.62 114.60) = 100.000% kept HB VAL 39 - QG LYS+ 33 8.97 +/- 0.52 0.056% * 0.0979% (0.18 0.02 0.02) = 0.000% QB GLU- 94 - QG LYS+ 33 13.44 +/- 0.89 0.005% * 0.4158% (0.77 0.02 0.02) = 0.000% QB GLU- 101 - QG LYS+ 33 13.19 +/- 2.63 0.011% * 0.1807% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG LYS+ 33 14.95 +/- 0.37 0.002% * 0.4357% (0.81 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 15.03 +/- 1.08 0.003% * 0.1222% (0.23 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 16.43 +/- 0.49 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% HG3 GLU- 3 - QG LYS+ 33 18.41 +/- 0.89 0.001% * 0.2313% (0.43 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 23.72 +/- 0.25 0.000% * 0.3359% (0.62 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1709 (2.94, 1.49, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 4.48, residual support = 114.6: O HE2 LYS+ 33 - QG LYS+ 33 2.57 +/- 0.23 99.542% * 97.5381% (0.81 4.48 114.60) = 99.999% kept HB2 ASP- 30 - QG LYS+ 33 6.68 +/- 0.20 0.360% * 0.1489% (0.28 0.02 15.50) = 0.001% HG2 MET 26 - QG LYS+ 33 8.51 +/- 0.36 0.088% * 0.2998% (0.56 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.30 +/- 0.50 0.006% * 0.1489% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 18.03 +/- 0.24 0.001% * 0.3914% (0.73 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.36 +/- 0.43 0.002% * 0.1489% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 58 - QG LYS+ 33 22.43 +/- 0.57 0.000% * 0.4355% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.84 +/- 0.74 0.001% * 0.1957% (0.36 0.02 0.02) = 0.000% HB3 TYR 107 - QG LYS+ 33 27.76 +/- 5.68 0.000% * 0.3786% (0.70 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 24.19 +/- 0.34 0.000% * 0.2471% (0.46 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 20.30 +/- 0.83 0.000% * 0.0673% (0.13 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.75, support = 4.86, residual support = 114.6: O HE3 LYS+ 33 - QG LYS+ 33 3.31 +/- 0.19 98.298% * 98.4291% (0.75 4.86 114.60) = 99.997% kept HB2 ASP- 30 - QG LYS+ 33 6.68 +/- 0.20 1.575% * 0.1497% (0.28 0.02 15.50) = 0.002% HB3 TYR 100 - QG LYS+ 33 13.80 +/- 3.05 0.057% * 0.2661% (0.49 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.30 +/- 0.50 0.025% * 0.1497% (0.28 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 33 12.73 +/- 0.63 0.033% * 0.0868% (0.16 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.36 +/- 0.43 0.007% * 0.1497% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 20.30 +/- 0.83 0.002% * 0.2661% (0.49 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.84 +/- 0.74 0.002% * 0.1094% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 26.67 +/- 0.41 0.000% * 0.3935% (0.73 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 4.61, residual support = 114.6: HE3 LYS+ 33 - HB2 LYS+ 33 3.91 +/- 0.35 87.590% * 98.3457% (0.87 4.61 114.60) = 99.977% kept HB2 ASP- 30 - HB2 LYS+ 33 5.53 +/- 0.26 12.255% * 0.1576% (0.32 0.02 15.50) = 0.022% HB3 TYR 100 - HB2 LYS+ 33 16.45 +/- 3.30 0.043% * 0.2802% (0.57 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 LYS+ 33 13.54 +/- 0.56 0.055% * 0.1576% (0.32 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 LYS+ 33 15.08 +/- 0.69 0.032% * 0.0914% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 LYS+ 33 16.47 +/- 0.38 0.017% * 0.1576% (0.32 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 LYS+ 33 20.54 +/- 0.96 0.005% * 0.2802% (0.57 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 LYS+ 33 21.72 +/- 0.80 0.003% * 0.1152% (0.23 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 LYS+ 33 28.26 +/- 0.40 0.001% * 0.4144% (0.84 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1712 (2.95, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 4.28, residual support = 114.6: HE2 LYS+ 33 - HB2 LYS+ 33 3.28 +/- 0.52 96.354% * 96.5378% (0.61 4.28 114.60) = 99.990% kept T HG2 MET 26 - HB2 LYS+ 33 7.30 +/- 0.47 0.986% * 0.6911% (0.93 0.02 0.02) = 0.007% HE2 LYS+ 32 - HB2 LYS+ 33 6.51 +/- 0.24 2.648% * 0.1076% (0.15 0.02 48.35) = 0.003% HB2 PHE 51 - HB2 LYS+ 33 18.65 +/- 0.30 0.004% * 0.6048% (0.82 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 LYS+ 33 16.82 +/- 1.29 0.007% * 0.2867% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 LYS+ 33 23.39 +/- 0.57 0.001% * 0.4511% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 LYS+ 33 25.56 +/- 0.42 0.001% * 0.6957% (0.94 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 LYS+ 33 32.06 +/- 6.36 0.000% * 0.6253% (0.84 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1713 (2.91, 1.90, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.635, support = 3.91, residual support = 114.6: HE3 LYS+ 33 - HB3 LYS+ 33 2.32 +/- 0.43 40.162% * 80.8553% (0.79 3.71 114.60) = 77.144% kept HE2 LYS+ 33 - HB3 LYS+ 33 2.19 +/- 0.55 59.093% * 16.2746% (0.13 4.60 114.60) = 22.847% kept HB2 ASP- 30 - HB3 LYS+ 33 5.39 +/- 0.38 0.740% * 0.4685% (0.84 0.02 15.50) = 0.008% HB2 ASP- 63 - HB3 LYS+ 33 12.33 +/- 0.46 0.004% * 0.4685% (0.84 0.02 0.02) = 0.000% HB2 ASP- 70 - HB3 LYS+ 33 15.85 +/- 0.51 0.001% * 0.4685% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 33 20.51 +/- 1.01 0.000% * 0.5224% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 33 22.29 +/- 0.80 0.000% * 0.4183% (0.75 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 LYS+ 33 27.97 +/- 0.50 0.000% * 0.4532% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 33 22.77 +/- 0.70 0.000% * 0.0707% (0.13 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 0.0199, residual support = 48.1: HE2 LYS+ 32 - HB3 LYS+ 33 5.19 +/- 0.25 99.381% * 19.4274% (0.75 0.02 48.35) = 99.446% kept HD3 ARG+ 47 - HB3 LYS+ 33 15.17 +/- 0.93 0.180% * 23.7814% (0.92 0.02 0.02) = 0.220% HB2 TYR 100 - HB3 LYS+ 33 16.17 +/- 3.06 0.219% * 17.6177% (0.68 0.02 0.02) = 0.199% HB3 PHE 91 - HB3 LYS+ 33 15.52 +/- 1.32 0.175% * 10.8774% (0.42 0.02 0.02) = 0.098% HB2 ASP- 52 - HB3 LYS+ 33 20.46 +/- 0.40 0.027% * 24.0471% (0.93 0.02 0.02) = 0.034% HE2 LYS+ 58 - HB3 LYS+ 33 21.91 +/- 0.79 0.018% * 4.2490% (0.16 0.02 0.02) = 0.004% Distance limit 4.95 A violated in 9 structures by 0.26 A, eliminated. Peak unassigned. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.21, residual support = 114.6: O HA LYS+ 33 - HB3 LYS+ 33 2.67 +/- 0.10 99.513% * 98.1774% (0.94 5.21 114.60) = 99.999% kept HB3 SER 27 - HB3 LYS+ 33 7.31 +/- 0.83 0.313% * 0.1982% (0.49 0.02 0.02) = 0.001% QB SER 95 - HB3 LYS+ 33 9.01 +/- 0.82 0.080% * 0.0839% (0.21 0.02 0.02) = 0.000% HA VAL 38 - HB3 LYS+ 33 11.96 +/- 0.19 0.013% * 0.3734% (0.93 0.02 0.02) = 0.000% HA LEU 68 - HB3 LYS+ 33 12.40 +/- 0.36 0.011% * 0.2437% (0.61 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LYS+ 33 12.43 +/- 0.56 0.010% * 0.2437% (0.61 0.02 0.02) = 0.000% HD3 PRO 23 - HB3 LYS+ 33 10.06 +/- 0.43 0.039% * 0.0581% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - HB3 LYS+ 33 14.17 +/- 0.44 0.005% * 0.1982% (0.49 0.02 0.02) = 0.000% HA VAL 39 - HB3 LYS+ 33 12.72 +/- 0.24 0.009% * 0.1047% (0.26 0.02 0.02) = 0.000% HB THR 41 - HB3 LYS+ 33 12.84 +/- 0.26 0.008% * 0.0839% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 21.07 +/- 0.41 0.000% * 0.0660% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 33.94 +/- 6.54 0.000% * 0.1689% (0.42 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.56, residual support = 114.6: O HA LYS+ 33 - HB2 LYS+ 33 2.98 +/- 0.05 99.423% * 98.2908% (0.94 5.56 114.60) = 99.999% kept HB3 SER 27 - HB2 LYS+ 33 8.03 +/- 0.82 0.307% * 0.1859% (0.49 0.02 0.02) = 0.001% HA VAL 38 - HB2 LYS+ 33 11.13 +/- 0.24 0.037% * 0.3501% (0.93 0.02 0.02) = 0.000% T HD3 PRO 23 - HB2 LYS+ 33 9.39 +/- 0.24 0.103% * 0.0545% (0.15 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 10.40 +/- 0.85 0.062% * 0.0787% (0.21 0.02 0.02) = 0.000% HA LEU 68 - HB2 LYS+ 33 12.83 +/- 0.29 0.016% * 0.2285% (0.61 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LYS+ 33 13.50 +/- 0.45 0.012% * 0.2285% (0.61 0.02 0.02) = 0.000% HA VAL 39 - HB2 LYS+ 33 12.51 +/- 0.26 0.018% * 0.0982% (0.26 0.02 0.02) = 0.000% HB3 SER 67 - HB2 LYS+ 33 14.46 +/- 0.34 0.008% * 0.1859% (0.49 0.02 0.02) = 0.000% HB THR 41 - HB2 LYS+ 33 13.08 +/- 0.25 0.014% * 0.0787% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 20.82 +/- 0.32 0.001% * 0.0619% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 33.85 +/- 6.97 0.000% * 0.1584% (0.42 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.87, residual support = 114.6: O HA LYS+ 33 - QG LYS+ 33 2.17 +/- 0.18 99.933% * 98.4676% (0.68 5.87 114.60) = 100.000% kept HB3 SER 27 - QG LYS+ 33 8.52 +/- 0.76 0.033% * 0.3485% (0.70 0.02 0.02) = 0.000% HA VAL 38 - QG LYS+ 33 9.95 +/- 0.28 0.013% * 0.3603% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - QG LYS+ 33 10.38 +/- 0.23 0.010% * 0.1652% (0.33 0.02 0.02) = 0.000% HB3 SER 45 - QG LYS+ 33 11.00 +/- 0.55 0.006% * 0.1240% (0.25 0.02 0.02) = 0.000% HA LEU 68 - QG LYS+ 33 13.32 +/- 0.27 0.002% * 0.1240% (0.25 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 13.95 +/- 0.74 0.002% * 0.0704% (0.14 0.02 0.02) = 0.000% HB3 SER 67 - QG LYS+ 33 14.69 +/- 0.34 0.001% * 0.0895% (0.18 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 20.45 +/- 0.24 0.000% * 0.1801% (0.36 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 29.37 +/- 6.16 0.000% * 0.0704% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1718 (4.38, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 2.73, residual support = 15.5: HA ASP- 30 - QG LYS+ 33 4.07 +/- 0.17 99.868% * 96.4648% (0.70 2.73 15.50) = 99.999% kept HA VAL 4 - QG LYS+ 33 15.29 +/- 0.20 0.036% * 0.5914% (0.59 0.02 0.02) = 0.000% HB2 SER 67 - QG LYS+ 33 13.99 +/- 0.44 0.063% * 0.2514% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - QG LYS+ 33 18.19 +/- 0.34 0.013% * 0.6521% (0.65 0.02 0.02) = 0.000% HA LYS+ 58 - QG LYS+ 33 21.01 +/- 0.34 0.005% * 0.7983% (0.80 0.02 0.02) = 0.000% HA1 GLY 59 - QG LYS+ 33 19.09 +/- 0.35 0.010% * 0.2031% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - QG LYS+ 33 33.26 +/- 7.30 0.002% * 0.8126% (0.81 0.02 0.02) = 0.000% HA GLN 56 - QG LYS+ 33 22.90 +/- 0.33 0.003% * 0.2264% (0.23 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1719 (4.38, 1.90, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 2.6, residual support = 15.5: HA ASP- 30 - HB3 LYS+ 33 2.54 +/- 0.40 99.962% * 95.4035% (0.65 2.60 15.50) = 100.000% kept HA ALA 65 - HB3 LYS+ 33 10.49 +/- 0.43 0.028% * 0.2660% (0.23 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 33 13.47 +/- 0.54 0.006% * 0.5193% (0.46 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 33 15.47 +/- 0.41 0.002% * 0.9569% (0.84 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 33 17.84 +/- 0.40 0.001% * 0.6471% (0.57 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 LYS+ 33 21.28 +/- 0.36 0.000% * 1.0575% (0.93 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 33 38.33 +/- 7.92 0.000% * 0.9849% (0.87 0.02 0.02) = 0.000% T HA GLN 56 - HB3 LYS+ 33 23.85 +/- 0.37 0.000% * 0.1646% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1720 (4.38, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 2.73, residual support = 15.5: HA ASP- 30 - HB2 LYS+ 33 2.89 +/- 0.22 99.932% * 96.7366% (0.92 2.73 15.50) = 100.000% kept HB THR 42 - HB2 LYS+ 33 10.45 +/- 0.61 0.049% * 0.1266% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 33 14.87 +/- 0.22 0.006% * 0.3803% (0.49 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 33 13.73 +/- 0.45 0.009% * 0.1266% (0.16 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 33 18.46 +/- 0.32 0.002% * 0.6838% (0.89 0.02 0.02) = 0.000% HA LYS+ 58 - HB2 LYS+ 33 22.01 +/- 0.30 0.001% * 0.6271% (0.82 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 LYS+ 33 20.11 +/- 0.32 0.001% * 0.2972% (0.39 0.02 0.02) = 0.000% HA GLN 56 - HB2 LYS+ 33 24.30 +/- 0.40 0.000% * 0.3241% (0.42 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 33 38.17 +/- 8.28 0.000% * 0.6976% (0.91 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.365, support = 0.0174, residual support = 19.7: HA MET 26 - HA LEU 68 7.18 +/- 0.13 73.257% * 0.9068% (0.08 0.02 54.40) = 36.181% kept HB THR 85 - HA LYS+ 33 11.50 +/- 1.07 5.112% * 8.9519% (0.82 0.02 0.02) = 24.923% kept HA GLU- 3 - HA LEU 68 11.34 +/- 0.16 4.741% * 3.6693% (0.33 0.02 0.02) = 9.474% kept HA LYS+ 99 - HA LYS+ 33 15.11 +/- 2.93 1.880% * 8.4306% (0.77 0.02 0.02) = 8.633% kept HA MET 26 - HA LYS+ 33 11.59 +/- 0.25 4.195% * 1.8074% (0.16 0.02 0.02) = 4.130% kept HA LYS+ 92 - HA LYS+ 33 15.49 +/- 0.81 0.767% * 8.4306% (0.77 0.02 0.02) = 3.522% kept HB THR 2 - HA LEU 68 14.99 +/- 0.90 0.956% * 4.2300% (0.39 0.02 0.02) = 2.203% HA1 GLY 76 - HA LEU 68 12.96 +/- 0.37 2.183% * 1.7198% (0.16 0.02 0.02) = 2.045% HA THR 2 - HA LEU 68 13.75 +/- 0.31 1.497% * 1.8839% (0.17 0.02 0.02) = 1.536% HA THR 85 - HA LYS+ 33 13.65 +/- 0.99 1.733% * 1.5994% (0.15 0.02 0.02) = 1.509% HA GLU- 101 - HA LYS+ 33 17.81 +/- 3.02 0.590% * 4.4454% (0.41 0.02 0.02) = 1.429% HA GLU- 94 - HA LYS+ 33 14.63 +/- 1.28 1.185% * 1.8074% (0.16 0.02 0.02) = 1.167% HA LYS+ 99 - HA LEU 68 20.16 +/- 2.81 0.321% * 4.2300% (0.39 0.02 0.02) = 0.740% HA LYS+ 92 - HA LEU 68 18.83 +/- 0.74 0.234% * 4.2300% (0.39 0.02 0.02) = 0.539% HA GLU- 3 - HA LYS+ 33 21.12 +/- 0.20 0.114% * 7.3130% (0.67 0.02 0.02) = 0.453% HA GLU- 94 - HA LEU 68 15.86 +/- 0.43 0.643% * 0.9068% (0.08 0.02 0.02) = 0.318% HB THR 2 - HA LYS+ 33 23.19 +/- 1.19 0.069% * 8.4306% (0.77 0.02 0.02) = 0.316% HA1 GLY 76 - HA LYS+ 33 20.35 +/- 0.30 0.142% * 3.4276% (0.31 0.02 0.02) = 0.266% HB THR 85 - HA LEU 68 21.60 +/- 0.68 0.101% * 4.4916% (0.41 0.02 0.02) = 0.246% HA THR 2 - HA LYS+ 33 21.50 +/- 0.24 0.102% * 3.7546% (0.34 0.02 0.02) = 0.209% HA GLU- 101 - HA LEU 68 23.54 +/- 3.76 0.105% * 2.2305% (0.20 0.02 0.02) = 0.127% HA THR 85 - HA LEU 68 22.79 +/- 0.37 0.072% * 0.8025% (0.07 0.02 0.02) = 0.031% HA ALA 116 - HA LYS+ 33 56.39 +/- 9.39 0.001% * 8.1905% (0.75 0.02 0.02) = 0.003% HA ALA 116 - HA LEU 68 61.35 +/-11.30 0.001% * 4.1096% (0.37 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 20 structures by 2.39 A, eliminated. Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.813, support = 6.67, residual support = 111.2: O HN LYS+ 33 - HA LYS+ 33 2.75 +/- 0.03 75.594% * 69.3326% (0.83 6.63 114.60) = 96.662% kept HN GLY 72 - HA LEU 68 4.21 +/- 0.09 5.951% * 30.3226% (0.30 7.94 13.10) = 3.328% kept HN VAL 73 - HA LEU 68 3.49 +/- 0.10 18.435% * 0.0293% (0.12 0.02 26.67) = 0.010% HN LYS+ 33 - HA LEU 68 11.18 +/- 0.26 0.017% * 0.1050% (0.42 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 33 17.79 +/- 0.34 0.001% * 0.1523% (0.60 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 16.22 +/- 0.32 0.002% * 0.0583% (0.23 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 2.7, residual support = 4.29: HN GLU- 36 - HA LYS+ 33 3.28 +/- 0.13 91.526% * 98.7155% (0.72 2.70 4.29) = 99.982% kept HN LEU 37 - HA LYS+ 33 5.02 +/- 0.22 7.555% * 0.1670% (0.16 0.02 0.02) = 0.014% HN SER 45 - HA LYS+ 33 7.21 +/- 0.43 0.898% * 0.4439% (0.44 0.02 0.02) = 0.004% HN GLU- 36 - HA LEU 68 14.66 +/- 0.25 0.012% * 0.3672% (0.36 0.02 0.02) = 0.000% HN SER 45 - HA LEU 68 17.75 +/- 0.37 0.004% * 0.2227% (0.22 0.02 0.02) = 0.000% HN LEU 37 - HA LEU 68 16.97 +/- 0.31 0.005% * 0.0838% (0.08 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.42, residual support = 114.6: O HN LYS+ 33 - HB3 LYS+ 33 2.13 +/- 0.10 100.000% * 99.6805% (0.84 6.42 114.60) = 100.000% kept HN GLY 72 - HB3 LYS+ 33 16.40 +/- 0.39 0.000% * 0.3195% (0.87 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 7.13, residual support = 114.6: O HN LYS+ 33 - HB2 LYS+ 33 2.91 +/- 0.18 99.993% * 99.7120% (0.89 7.13 114.60) = 100.000% kept HN VAL 73 - HB2 LYS+ 33 15.55 +/- 0.32 0.004% * 0.1440% (0.46 0.02 0.02) = 0.000% HN GLY 72 - HB2 LYS+ 33 16.93 +/- 0.32 0.003% * 0.1440% (0.46 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.48, residual support = 114.6: HN LYS+ 33 - QG LYS+ 33 3.89 +/- 0.12 99.962% * 99.7314% (0.81 7.48 114.60) = 100.000% kept HN GLY 72 - QG LYS+ 33 16.92 +/- 0.32 0.015% * 0.1942% (0.59 0.02 0.02) = 0.000% HN VAL 73 - QG LYS+ 33 15.71 +/- 0.29 0.023% * 0.0744% (0.23 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 6 structures by 0.25 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 1.69, residual support = 4.18: HN GLU- 36 - QG LYS+ 33 4.74 +/- 0.17 65.048% * 94.4477% (0.81 1.73 4.29) = 97.608% kept HN LEU 37 - QG LYS+ 33 5.38 +/- 0.32 31.303% * 4.7124% (0.30 0.23 0.02) = 2.344% HN SER 45 - QG LYS+ 33 7.79 +/- 0.54 3.649% * 0.8399% (0.62 0.02 0.02) = 0.049% Distance limit 4.30 A violated in 15 structures by 0.44 A, eliminated. Peak unassigned. Peak 1730 (7.72, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.642, support = 9.89, residual support = 239.5: HN LYS+ 34 - HD3 LYS+ 34 2.79 +/- 0.42 98.925% * 99.1787% (0.64 9.89 239.51) = 99.998% kept HN LYS+ 34 - HD3 LYS+ 33 6.64 +/- 0.26 0.980% * 0.2079% (0.66 0.02 16.95) = 0.002% HN THR 42 - HD3 LYS+ 33 10.03 +/- 0.71 0.064% * 0.2484% (0.79 0.02 0.02) = 0.000% HN THR 42 - HD3 LYS+ 34 12.12 +/- 0.84 0.023% * 0.2397% (0.77 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 34 14.99 +/- 0.73 0.005% * 0.0615% (0.20 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 33 18.10 +/- 0.87 0.003% * 0.0637% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.02 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 5.73, residual support = 59.6: T QE TYR 22 - HD3 LYS+ 34 4.37 +/- 0.35 99.189% * 99.6397% (0.88 5.73 59.57) = 99.997% kept T QE TYR 22 - HD3 LYS+ 33 9.87 +/- 0.33 0.811% * 0.3603% (0.91 0.02 0.02) = 0.003% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.883, support = 3.87, residual support = 71.3: HA LYS+ 33 - HD3 LYS+ 33 4.03 +/- 0.34 60.466% * 41.8855% (0.90 3.32 114.60) = 55.682% kept HA LYS+ 33 - HD3 LYS+ 34 4.56 +/- 0.65 36.288% * 55.5382% (0.87 4.56 16.95) = 44.309% kept HA VAL 38 - HD3 LYS+ 34 10.22 +/- 0.90 0.483% * 0.2351% (0.84 0.02 0.02) = 0.002% HB3 SER 27 - HD3 LYS+ 33 9.26 +/- 1.30 0.880% * 0.1059% (0.38 0.02 0.02) = 0.002% HB3 SER 27 - HD3 LYS+ 34 8.67 +/- 1.09 0.702% * 0.1022% (0.36 0.02 0.02) = 0.002% QB SER 95 - HD3 LYS+ 33 9.93 +/- 1.17 0.529% * 0.0795% (0.28 0.02 0.02) = 0.001% HB3 SER 45 - HD3 LYS+ 33 12.10 +/- 0.71 0.085% * 0.1968% (0.70 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 34 12.38 +/- 0.79 0.072% * 0.1899% (0.68 0.02 0.02) = 0.000% HA VAL 38 - HD3 LYS+ 33 13.14 +/- 0.55 0.051% * 0.2436% (0.87 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 34 12.28 +/- 0.67 0.100% * 0.0933% (0.33 0.02 0.02) = 0.000% QB SER 95 - HD3 LYS+ 34 11.75 +/- 1.00 0.109% * 0.0767% (0.27 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 34 14.04 +/- 0.92 0.034% * 0.1608% (0.57 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 33 15.32 +/- 0.90 0.024% * 0.1968% (0.70 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 33 12.92 +/- 0.74 0.057% * 0.0795% (0.28 0.02 0.02) = 0.000% HB3 SER 45 - HD3 LYS+ 34 15.03 +/- 0.62 0.024% * 0.1899% (0.68 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 33 13.80 +/- 0.59 0.038% * 0.0966% (0.34 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 34 13.72 +/- 0.46 0.043% * 0.0767% (0.27 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 33 16.66 +/- 0.98 0.014% * 0.1666% (0.59 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 34 34.65 +/- 7.43 0.001% * 0.1407% (0.50 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 33 32.24 +/- 6.13 0.000% * 0.1458% (0.52 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.04 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 8.1, residual support = 239.5: T HA LYS+ 34 - HD3 LYS+ 34 3.11 +/- 0.50 99.218% * 98.6349% (0.88 8.10 239.51) = 99.998% kept T HA LYS+ 34 - HD3 LYS+ 33 7.39 +/- 0.31 0.775% * 0.2523% (0.91 0.02 16.95) = 0.002% HA1 GLY 72 - HD3 LYS+ 34 18.16 +/- 0.73 0.004% * 0.1003% (0.36 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 20.87 +/- 0.99 0.001% * 0.1040% (0.38 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 27.06 +/- 5.27 0.001% * 0.0863% (0.31 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 29.87 +/- 6.32 0.001% * 0.0832% (0.30 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 52.95 +/- 9.74 0.000% * 0.0608% (0.22 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 51.37 +/- 8.27 0.000% * 0.0631% (0.23 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 64.69 +/-10.22 0.000% * 0.2189% (0.79 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 63.30 +/- 8.91 0.000% * 0.2268% (0.82 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 67.71 +/-10.72 0.000% * 0.0832% (0.30 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 66.36 +/- 9.34 0.000% * 0.0863% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.22, residual support = 16.9: HA LYS+ 34 - QG LYS+ 33 4.68 +/- 0.32 99.951% * 99.1476% (0.81 5.22 16.95) = 100.000% kept HA1 GLY 72 - QG LYS+ 33 18.31 +/- 0.39 0.031% * 0.1565% (0.33 0.02 0.02) = 0.000% HA THR 106 - QG LYS+ 33 24.91 +/- 5.27 0.018% * 0.1298% (0.28 0.02 0.02) = 0.000% HA ARG+ 115 - QG LYS+ 33 46.15 +/- 8.02 0.000% * 0.0949% (0.20 0.02 0.02) = 0.000% HA LYS+ 119 - QG LYS+ 33 56.73 +/- 8.46 0.000% * 0.3414% (0.73 0.02 0.02) = 0.000% HA LYS+ 120 - QG LYS+ 33 59.45 +/- 8.89 0.000% * 0.1298% (0.28 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 1 structures by 0.04 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.873, support = 4.9, residual support = 111.3: HA LYS+ 33 - HD2 LYS+ 33 3.40 +/- 0.68 82.318% * 82.4817% (0.90 4.91 114.60) = 96.626% kept HA LYS+ 33 - HD2 LYS+ 34 5.02 +/- 0.86 15.353% * 15.4274% (0.18 4.64 16.95) = 3.371% kept HB3 SER 27 - HD2 LYS+ 33 9.03 +/- 1.43 0.932% * 0.1409% (0.38 0.02 0.02) = 0.002% QB SER 95 - HD2 LYS+ 33 9.49 +/- 1.09 0.416% * 0.1058% (0.28 0.02 0.02) = 0.001% T HA VAL 38 - HD2 LYS+ 34 9.43 +/- 0.67 0.287% * 0.0642% (0.17 0.02 0.02) = 0.000% T HB3 SER 45 - HD2 LYS+ 33 11.46 +/- 1.14 0.062% * 0.2620% (0.70 0.02 0.02) = 0.000% T HA VAL 38 - HD2 LYS+ 33 12.74 +/- 0.81 0.033% * 0.3243% (0.87 0.02 0.02) = 0.000% HB3 SER 27 - HD2 LYS+ 34 9.86 +/- 1.17 0.291% * 0.0279% (0.07 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 33 14.78 +/- 0.94 0.022% * 0.2620% (0.70 0.02 0.02) = 0.000% T HB THR 41 - HD2 LYS+ 33 12.34 +/- 1.13 0.038% * 0.1058% (0.28 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 33 13.19 +/- 1.00 0.026% * 0.1287% (0.34 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 33 16.36 +/- 1.15 0.012% * 0.2218% (0.59 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 34 13.29 +/- 0.69 0.034% * 0.0519% (0.14 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 34 11.87 +/- 0.47 0.066% * 0.0255% (0.07 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 34 12.84 +/- 1.07 0.048% * 0.0209% (0.06 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 34 14.97 +/- 0.78 0.017% * 0.0439% (0.12 0.02 0.02) = 0.000% T HB3 SER 45 - HD2 LYS+ 34 15.45 +/- 0.82 0.014% * 0.0519% (0.14 0.02 0.02) = 0.000% T HB THR 41 - HD2 LYS+ 34 13.57 +/- 0.55 0.029% * 0.0209% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 33 32.86 +/- 6.48 0.001% * 0.1941% (0.52 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 34 34.58 +/- 7.81 0.001% * 0.0384% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 6.44, residual support = 106.8: HN LYS+ 33 - HD2 LYS+ 33 4.51 +/- 0.56 59.937% * 88.1753% (0.91 6.62 114.60) = 91.993% kept HN LYS+ 33 - HD2 LYS+ 34 5.03 +/- 0.89 39.989% * 11.5034% (0.18 4.36 16.95) = 8.007% kept HN GLY 72 - HD2 LYS+ 33 18.68 +/- 0.93 0.011% * 0.1940% (0.66 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 33 17.47 +/- 0.88 0.016% * 0.0743% (0.25 0.02 0.02) = 0.000% HN GLY 72 - HD2 LYS+ 34 17.40 +/- 0.66 0.017% * 0.0384% (0.13 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 34 15.79 +/- 0.58 0.031% * 0.0147% (0.05 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 4.56, residual support = 11.8: HN GLU- 36 - HA LYS+ 34 4.02 +/- 0.11 47.863% * 98.1409% (0.79 4.64 11.98) = 98.255% kept HN LEU 37 - HA LYS+ 34 3.96 +/- 0.16 52.034% * 1.6024% (0.18 0.33 0.02) = 1.744% HN SER 45 - HA LYS+ 34 11.19 +/- 0.34 0.103% * 0.2566% (0.48 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 20 structures by 0.54 A, eliminated. Peak unassigned. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 10.0, residual support = 239.5: O HN LYS+ 34 - HA LYS+ 34 2.89 +/- 0.02 99.950% * 99.6300% (0.59 10.00 239.51) = 100.000% kept HN THR 42 - HA LYS+ 34 10.63 +/- 0.81 0.047% * 0.2843% (0.85 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 34 16.29 +/- 0.32 0.003% * 0.0856% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 9.88, residual support = 98.1: O HN LEU 35 - HA LYS+ 34 3.46 +/- 0.02 99.394% * 99.2481% (0.91 9.88 98.09) = 99.999% kept HN ASP- 30 - HA LYS+ 34 8.68 +/- 0.14 0.401% * 0.1472% (0.66 0.02 4.59) = 0.001% HN ASP- 44 - HA LYS+ 34 9.79 +/- 0.30 0.197% * 0.0401% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 34 18.35 +/- 0.76 0.005% * 0.2027% (0.92 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 34 19.73 +/- 0.98 0.003% * 0.0987% (0.45 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 34 24.27 +/- 0.51 0.001% * 0.0761% (0.34 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 34 49.65 +/- 9.88 0.000% * 0.1871% (0.85 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 7.75, residual support = 239.5: O T HB2 LYS+ 34 - HA LYS+ 34 2.99 +/- 0.01 99.976% * 99.8771% (0.91 7.75 239.51) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 12.07 +/- 0.34 0.023% * 0.0718% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HA LYS+ 34 24.92 +/- 0.81 0.000% * 0.0511% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.914, support = 6.97, residual support = 239.5: O T HB3 LYS+ 34 - HA LYS+ 34 2.34 +/- 0.13 99.888% * 97.7493% (0.91 6.97 239.51) = 100.000% kept HB ILE 9 - HA LYS+ 34 9.57 +/- 0.63 0.024% * 0.2658% (0.87 0.02 0.02) = 0.000% HG3 MET 46 - HA LYS+ 34 9.74 +/- 0.81 0.022% * 0.2804% (0.91 0.02 0.02) = 0.000% QB MET 18 - HA LYS+ 34 9.36 +/- 0.32 0.026% * 0.1260% (0.41 0.02 0.02) = 0.000% HB3 MET 26 - HA LYS+ 34 10.17 +/- 0.37 0.017% * 0.1704% (0.56 0.02 0.02) = 0.000% HB ILE 79 - HA LYS+ 34 10.66 +/- 0.42 0.012% * 0.1704% (0.56 0.02 0.02) = 0.000% HB2 GLU- 19 - HA LYS+ 34 13.27 +/- 0.37 0.003% * 0.2040% (0.66 0.02 0.02) = 0.000% HG3 GLU- 60 - HA LYS+ 34 16.02 +/- 0.53 0.001% * 0.2594% (0.85 0.02 0.02) = 0.000% QB LYS+ 99 - HA LYS+ 34 16.80 +/- 2.98 0.002% * 0.1704% (0.56 0.02 0.02) = 0.000% T QG MET 96 - HA LYS+ 34 14.99 +/- 2.90 0.003% * 0.0701% (0.23 0.02 0.02) = 0.000% QG MET 102 - HA LYS+ 34 20.87 +/- 3.82 0.001% * 0.2437% (0.79 0.02 0.02) = 0.000% HB VAL 97 - HA LYS+ 34 17.82 +/- 2.26 0.001% * 0.0867% (0.28 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 17.71 +/- 0.42 0.001% * 0.0556% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 50.44 +/- 9.59 0.000% * 0.1478% (0.48 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.856, support = 8.11, residual support = 239.5: HD3 LYS+ 34 - HA LYS+ 34 3.11 +/- 0.50 72.583% * 48.3230% (0.85 8.10 239.51) = 72.027% kept O HG2 LYS+ 34 - HA LYS+ 34 3.78 +/- 0.10 26.824% * 50.7804% (0.88 8.14 239.51) = 27.972% kept HD3 LYS+ 33 - HA LYS+ 34 7.39 +/- 0.31 0.503% * 0.1035% (0.73 0.02 16.95) = 0.001% HB2 LEU 7 - HA LYS+ 34 11.04 +/- 0.44 0.044% * 0.0732% (0.52 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LYS+ 34 14.46 +/- 0.49 0.009% * 0.1289% (0.91 0.02 0.02) = 0.000% HG LEU 7 - HA LYS+ 34 12.51 +/- 0.48 0.021% * 0.0485% (0.34 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 34 14.37 +/- 0.36 0.009% * 0.0988% (0.70 0.02 0.02) = 0.000% QD LYS+ 92 - HA LYS+ 34 19.74 +/- 0.88 0.001% * 0.1222% (0.87 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 34 17.08 +/- 3.12 0.006% * 0.0288% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 34 19.36 +/- 0.40 0.001% * 0.0257% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 59.78 +/- 9.55 0.000% * 0.1079% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 63.24 +/-10.11 0.000% * 0.1193% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HA LYS+ 34 55.55 +/- 9.85 0.000% * 0.0399% (0.28 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 7.12, residual support = 239.5: T HD2 LYS+ 34 - HA LYS+ 34 2.31 +/- 0.63 92.133% * 98.5962% (0.92 7.12 239.51) = 99.989% kept HB2 LEU 37 - HA LYS+ 34 4.90 +/- 0.53 2.987% * 0.2619% (0.87 0.02 0.02) = 0.009% HG LEU 37 - HA LYS+ 34 4.25 +/- 0.54 4.517% * 0.0427% (0.14 0.02 0.02) = 0.002% T HD2 LYS+ 33 - HA LYS+ 34 7.13 +/- 0.37 0.331% * 0.0548% (0.18 0.02 16.95) = 0.000% QD1 LEU 71 - HA LYS+ 34 11.16 +/- 0.30 0.020% * 0.2312% (0.76 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 34 14.80 +/- 0.34 0.003% * 0.2483% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 34 15.43 +/- 0.35 0.003% * 0.2762% (0.91 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 34 14.07 +/- 0.32 0.005% * 0.0485% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 34 33.26 +/- 7.31 0.000% * 0.2401% (0.79 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.03 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 5.9, residual support = 239.5: O HE2 LYS+ 34 - HG2 LYS+ 34 2.82 +/- 0.29 99.996% * 98.9192% (0.39 5.90 239.51) = 100.000% kept HD2 ARG+ 47 - HG2 LYS+ 34 17.62 +/- 1.09 0.002% * 0.1479% (0.17 0.02 0.02) = 0.000% HB2 PHE 91 - HG2 LYS+ 34 19.00 +/- 1.06 0.001% * 0.1309% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG2 LYS+ 34 21.19 +/- 0.87 0.001% * 0.2307% (0.27 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 LYS+ 34 33.06 +/- 7.20 0.000% * 0.5713% (0.67 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1746 (4.11, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 8.14, residual support = 239.5: O T HA LYS+ 34 - HG2 LYS+ 34 3.78 +/- 0.10 99.983% * 99.4592% (0.86 8.14 239.51) = 100.000% kept HA1 GLY 72 - HG2 LYS+ 34 16.99 +/- 0.52 0.013% * 0.0693% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 34 31.38 +/- 6.95 0.004% * 0.1213% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG2 LYS+ 34 65.69 +/-10.86 0.000% * 0.1904% (0.67 0.02 0.02) = 0.000% HA ARG+ 115 - HG2 LYS+ 34 54.04 +/-10.43 0.000% * 0.0384% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 68.70 +/-11.38 0.000% * 0.1213% (0.43 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.62, residual support = 239.5: O HE2 LYS+ 34 - HG3 LYS+ 34 3.64 +/- 0.53 99.955% * 98.9675% (0.60 5.62 239.51) = 100.000% kept T HD2 ARG+ 47 - HG3 LYS+ 34 16.19 +/- 1.28 0.021% * 0.1924% (0.33 0.02 0.02) = 0.000% HB2 PHE 91 - HG3 LYS+ 34 17.48 +/- 1.33 0.012% * 0.1748% (0.30 0.02 0.02) = 0.000% HB2 ASN 12 - HG3 LYS+ 34 18.73 +/- 0.81 0.007% * 0.1014% (0.17 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 LYS+ 34 33.05 +/- 6.93 0.001% * 0.4848% (0.83 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 LYS+ 34 20.62 +/- 1.16 0.004% * 0.0791% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 7.64, residual support = 239.5: O HA LYS+ 34 - HG3 LYS+ 34 3.42 +/- 0.40 99.989% * 99.4241% (0.86 7.64 239.51) = 100.000% kept HA1 GLY 72 - HG3 LYS+ 34 16.63 +/- 0.96 0.010% * 0.0738% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 34 31.30 +/- 6.65 0.002% * 0.1292% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 65.95 +/-10.61 0.000% * 0.2028% (0.67 0.02 0.02) = 0.000% HA ARG+ 115 - HG3 LYS+ 34 54.29 +/-10.14 0.000% * 0.0409% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 68.96 +/-11.13 0.000% * 0.1292% (0.43 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 5.62, residual support = 239.5: O HB2 LYS+ 34 - HG2 LYS+ 34 2.56 +/- 0.03 99.980% * 99.8305% (0.88 5.62 239.51) = 100.000% kept HB2 LEU 28 - HG2 LYS+ 34 10.63 +/- 0.50 0.020% * 0.0990% (0.24 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 23.94 +/- 0.97 0.000% * 0.0705% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.99, 1.63, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 4.85, residual support = 239.5: O HB3 LYS+ 34 - HG2 LYS+ 34 2.41 +/- 0.02 98.157% * 95.7027% (0.46 4.85 239.51) = 99.993% kept HB2 LYS+ 33 - HG2 LYS+ 34 4.99 +/- 0.54 1.403% * 0.2818% (0.33 0.02 16.95) = 0.004% HB3 MET 26 - HG2 LYS+ 34 6.73 +/- 0.55 0.233% * 0.7359% (0.86 0.02 0.02) = 0.002% HG3 PRO 23 - HG2 LYS+ 34 7.44 +/- 0.41 0.118% * 0.1486% (0.17 0.02 0.02) = 0.000% HB ILE 9 - HG2 LYS+ 34 9.98 +/- 0.85 0.023% * 0.5157% (0.60 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 LYS+ 34 8.76 +/- 0.78 0.050% * 0.1486% (0.17 0.02 11.98) = 0.000% HB2 GLU- 19 - HG2 LYS+ 34 12.28 +/- 0.59 0.006% * 0.6931% (0.81 0.02 0.02) = 0.000% HG3 MET 46 - HG2 LYS+ 34 12.16 +/- 0.89 0.007% * 0.3366% (0.39 0.02 0.02) = 0.000% QG MET 102 - HG2 LYS+ 34 21.18 +/- 4.18 0.002% * 0.6012% (0.70 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 LYS+ 34 18.03 +/- 0.72 0.001% * 0.6271% (0.74 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 LYS+ 34 15.93 +/- 0.62 0.001% * 0.2087% (0.24 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.449, support = 4.37, residual support = 215.6: O HB3 LYS+ 34 - HG3 LYS+ 34 2.99 +/- 0.14 80.346% * 63.5628% (0.46 4.49 239.51) = 89.243% kept HB2 LYS+ 33 - HG3 LYS+ 34 4.07 +/- 0.78 18.329% * 33.5614% (0.33 3.33 16.95) = 10.749% kept HB3 MET 26 - HG3 LYS+ 34 7.13 +/- 0.82 0.560% * 0.5270% (0.86 0.02 0.02) = 0.005% HB3 GLU- 36 - HG3 LYS+ 34 7.53 +/- 0.75 0.412% * 0.1064% (0.17 0.02 11.98) = 0.001% HB ILE 9 - HG3 LYS+ 34 9.91 +/- 0.91 0.086% * 0.3693% (0.60 0.02 0.02) = 0.001% HG3 PRO 23 - HG3 LYS+ 34 8.36 +/- 0.59 0.190% * 0.1064% (0.17 0.02 0.02) = 0.000% HG3 MET 46 - HG3 LYS+ 34 10.76 +/- 1.01 0.047% * 0.2411% (0.39 0.02 0.02) = 0.000% HB2 GLU- 19 - HG3 LYS+ 34 13.00 +/- 0.72 0.014% * 0.4964% (0.81 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 34 20.75 +/- 3.98 0.007% * 0.4306% (0.70 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 34 14.61 +/- 0.91 0.007% * 0.1495% (0.24 0.02 0.02) = 0.000% T HG2 PRO 17 - HG3 LYS+ 34 18.09 +/- 0.91 0.002% * 0.4491% (0.74 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.04, residual support = 239.5: O HB2 LYS+ 34 - HG3 LYS+ 34 2.47 +/- 0.19 100.000% *100.0000% (0.79 5.04 239.51) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 7.75, residual support = 239.5: O T HA LYS+ 34 - HB2 LYS+ 34 2.99 +/- 0.01 99.996% * 99.4315% (0.96 7.75 239.51) = 100.000% kept HA1 GLY 72 - HB2 LYS+ 34 16.80 +/- 0.44 0.003% * 0.0963% (0.36 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 32.48 +/- 6.78 0.000% * 0.0963% (0.36 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 54.89 +/-10.72 0.000% * 0.0571% (0.21 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 66.44 +/-11.23 0.000% * 0.2225% (0.84 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 69.40 +/-11.83 0.000% * 0.0963% (0.36 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 6.97, residual support = 239.5: O T HA LYS+ 34 - HB3 LYS+ 34 2.34 +/- 0.13 99.995% * 99.2359% (0.91 6.97 239.51) = 100.000% kept HA1 GLY 72 - HB3 LYS+ 34 18.23 +/- 0.53 0.001% * 0.1703% (0.55 0.02 0.02) = 0.000% T HA LYS+ 34 - QG MET 96 14.99 +/- 2.90 0.003% * 0.0148% (0.05 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 34 31.90 +/- 6.95 0.000% * 0.0670% (0.21 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 17.33 +/- 1.60 0.001% * 0.0089% (0.03 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 25.71 +/- 2.63 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LYS+ 34 54.19 +/-10.69 0.000% * 0.1129% (0.36 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 65.78 +/-11.10 0.000% * 0.2949% (0.95 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 68.76 +/-11.68 0.000% * 0.0670% (0.21 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 48.17 +/- 6.48 0.000% * 0.0059% (0.02 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 58.64 +/- 7.91 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 61.37 +/- 8.21 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 3.28, residual support = 114.6: O HE3 LYS+ 33 - HD2 LYS+ 33 2.42 +/- 0.21 99.053% * 96.2676% (0.88 3.28 114.60) = 99.998% kept HB2 ASP- 30 - HD2 LYS+ 33 7.68 +/- 1.06 0.153% * 0.4419% (0.66 0.02 15.50) = 0.001% HB2 ASP- 30 - HD2 LYS+ 34 6.70 +/- 0.76 0.472% * 0.0875% (0.13 0.02 4.59) = 0.000% HE3 LYS+ 33 - HD2 LYS+ 34 7.06 +/- 1.05 0.304% * 0.1162% (0.17 0.02 16.95) = 0.000% HB2 ASP- 63 - HD2 LYS+ 33 13.81 +/- 0.87 0.003% * 0.4419% (0.66 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 33 14.37 +/- 3.15 0.008% * 0.1517% (0.23 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 33 17.84 +/- 1.16 0.001% * 0.4419% (0.66 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 15.44 +/- 0.85 0.002% * 0.0875% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 23.04 +/- 1.18 0.000% * 0.5757% (0.87 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 17.46 +/- 0.81 0.001% * 0.0875% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 19.90 +/- 1.06 0.000% * 0.1139% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 23.47 +/- 1.12 0.000% * 0.3691% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 18.90 +/- 3.49 0.001% * 0.0300% (0.05 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 19.91 +/- 1.21 0.000% * 0.0730% (0.11 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 30.06 +/- 0.88 0.000% * 0.5965% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 27.67 +/- 0.53 0.000% * 0.1180% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 4.75, residual support = 239.5: O HE2 LYS+ 34 - HD2 LYS+ 34 2.52 +/- 0.28 99.746% * 98.4874% (0.85 4.75 239.51) = 100.000% kept HE2 LYS+ 34 - HD2 LYS+ 33 8.13 +/- 0.96 0.246% * 0.0821% (0.17 0.02 16.95) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 34 17.53 +/- 1.15 0.001% * 0.2909% (0.59 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 34 18.72 +/- 1.32 0.001% * 0.2727% (0.56 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 15.58 +/- 1.61 0.003% * 0.0540% (0.11 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 15.52 +/- 1.01 0.002% * 0.0576% (0.12 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 34 19.72 +/- 0.71 0.001% * 0.1849% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 34 31.58 +/- 6.95 0.000% * 0.4457% (0.91 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 19.79 +/- 1.22 0.001% * 0.0366% (0.07 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 29.72 +/- 5.81 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 1.63, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 239.5: O HE2 LYS+ 34 - HD3 LYS+ 34 2.92 +/- 0.21 99.697% * 97.1550% (0.90 5.31 239.51) = 99.999% kept HE2 LYS+ 34 - HD3 LYS+ 33 8.13 +/- 1.10 0.287% * 0.3531% (0.87 0.02 16.95) = 0.001% HB2 PHE 91 - HD3 LYS+ 33 16.42 +/- 1.58 0.005% * 0.3325% (0.82 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD3 LYS+ 33 16.42 +/- 0.98 0.004% * 0.3407% (0.84 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD3 LYS+ 34 17.00 +/- 1.10 0.003% * 0.3531% (0.87 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 34 17.99 +/- 1.34 0.002% * 0.3446% (0.85 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 34 19.73 +/- 0.71 0.001% * 0.2852% (0.70 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 33 20.61 +/- 0.78 0.001% * 0.2753% (0.68 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 34 31.60 +/- 6.54 0.000% * 0.2852% (0.70 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 33 29.05 +/- 5.54 0.000% * 0.2753% (0.68 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.916, support = 7.12, residual support = 239.5: T HA LYS+ 34 - HD2 LYS+ 34 2.31 +/- 0.63 99.538% * 99.2054% (0.92 7.12 239.51) = 100.000% kept T HA LYS+ 34 - HD2 LYS+ 33 7.13 +/- 0.37 0.460% * 0.0551% (0.18 0.02 16.95) = 0.000% HA1 GLY 72 - HD2 LYS+ 34 18.99 +/- 0.68 0.001% * 0.1045% (0.34 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 20.20 +/- 0.89 0.001% * 0.0207% (0.07 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 29.89 +/- 6.66 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 27.73 +/- 5.55 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 34 52.77 +/-10.10 0.000% * 0.0620% (0.20 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 34 64.53 +/-10.46 0.000% * 0.2416% (0.79 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 34 67.54 +/-11.01 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 51.96 +/- 8.65 0.000% * 0.0123% (0.04 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 63.84 +/- 9.30 0.000% * 0.0478% (0.16 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 66.90 +/- 9.74 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 8.1, residual support = 239.5: T HA LYS+ 34 - HD3 LYS+ 34 3.11 +/- 0.50 99.218% * 98.5688% (0.87 8.10 239.51) = 99.998% kept T HA LYS+ 34 - HD3 LYS+ 33 7.39 +/- 0.31 0.775% * 0.2348% (0.84 0.02 16.95) = 0.002% HA1 GLY 72 - HD3 LYS+ 34 18.16 +/- 0.73 0.004% * 0.1456% (0.52 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 20.87 +/- 0.99 0.001% * 0.1405% (0.50 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 29.87 +/- 6.32 0.001% * 0.0573% (0.20 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 27.06 +/- 5.27 0.001% * 0.0553% (0.20 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 52.95 +/- 9.74 0.000% * 0.0965% (0.34 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 51.37 +/- 8.27 0.000% * 0.0932% (0.33 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 64.69 +/-10.22 0.000% * 0.2521% (0.90 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 63.30 +/- 8.91 0.000% * 0.2433% (0.87 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 67.71 +/-10.72 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 66.36 +/- 9.34 0.000% * 0.0553% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 9.0, residual support = 239.5: O HN LYS+ 34 - HB2 LYS+ 34 2.71 +/- 0.25 99.979% * 99.7006% (0.74 9.00 239.51) = 100.000% kept HN THR 42 - HB2 LYS+ 34 12.31 +/- 0.84 0.015% * 0.2421% (0.81 0.02 0.02) = 0.000% HN VAL 73 - HB2 LYS+ 34 13.65 +/- 0.40 0.007% * 0.0574% (0.19 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 7.75, residual support = 98.1: HN LEU 35 - HB2 LYS+ 34 3.40 +/- 0.09 99.160% * 99.0178% (0.93 7.75 98.09) = 99.999% kept HN ASP- 30 - HB2 LYS+ 34 7.88 +/- 0.48 0.750% * 0.1289% (0.47 0.02 4.59) = 0.001% HN ASP- 44 - HB2 LYS+ 34 11.22 +/- 0.32 0.080% * 0.0994% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HB2 LYS+ 34 18.23 +/- 0.67 0.004% * 0.2444% (0.89 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LYS+ 34 19.27 +/- 1.12 0.003% * 0.1923% (0.70 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LYS+ 34 21.59 +/- 0.61 0.002% * 0.0524% (0.19 0.02 0.02) = 0.000% HN VAL 114 - HB2 LYS+ 34 51.02 +/-10.15 0.000% * 0.2648% (0.96 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 9.4, residual support = 239.5: HN LYS+ 34 - HG2 LYS+ 34 3.66 +/- 0.30 99.925% * 99.7132% (0.67 9.40 239.51) = 100.000% kept HN THR 42 - HG2 LYS+ 34 13.87 +/- 0.77 0.037% * 0.2318% (0.74 0.02 0.02) = 0.000% HN VAL 73 - HG2 LYS+ 34 13.72 +/- 0.46 0.038% * 0.0549% (0.17 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 2 structures by 0.06 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.672, support = 7.59, residual support = 98.0: HN LEU 35 - HG2 LYS+ 34 5.28 +/- 0.16 85.242% * 98.7849% (0.67 7.59 98.09) = 99.942% kept HN ASP- 30 - HG2 LYS+ 34 7.17 +/- 0.58 14.459% * 0.3337% (0.86 0.02 4.59) = 0.057% HN LEU 71 - HG2 LYS+ 34 14.23 +/- 0.52 0.227% * 0.0758% (0.20 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 34 19.83 +/- 0.84 0.032% * 0.2844% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 34 22.78 +/- 0.64 0.013% * 0.2472% (0.64 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 34 20.56 +/- 1.11 0.027% * 0.0674% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 34 50.13 +/- 9.93 0.000% * 0.2065% (0.53 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 2 structures by 0.12 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.813, support = 8.86, residual support = 239.5: HN LYS+ 34 - HG3 LYS+ 34 2.33 +/- 0.73 99.986% * 99.8421% (0.81 8.86 239.51) = 100.000% kept HN THR 42 - HG3 LYS+ 34 12.59 +/- 0.71 0.014% * 0.1579% (0.57 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.73, residual support = 59.6: QE TYR 22 - HG3 LYS+ 34 2.79 +/- 0.37 100.000% *100.0000% (0.79 5.73 59.57) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.73, residual support = 59.6: T QE TYR 22 - HG2 LYS+ 34 1.93 +/- 0.12 100.000% *100.0000% (0.79 5.73 59.57) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 7.52, residual support = 59.6: T QE TYR 22 - HB3 LYS+ 34 2.59 +/- 0.36 99.993% * 99.9861% (0.86 7.52 59.57) = 100.000% kept T QE TYR 22 - QG MET 96 14.66 +/- 2.14 0.007% * 0.0139% (0.05 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.18, residual support = 239.5: O HN LYS+ 34 - HB3 LYS+ 34 3.55 +/- 0.16 99.771% * 99.8074% (0.89 8.18 239.51) = 100.000% kept HN THR 42 - HB3 LYS+ 34 12.65 +/- 0.84 0.057% * 0.1709% (0.62 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 13.05 +/- 2.76 0.113% * 0.0127% (0.05 0.02 0.02) = 0.000% HN THR 42 - QG MET 96 14.69 +/- 3.24 0.059% * 0.0089% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.10 A, kept. Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.22, residual support = 59.6: QE TYR 22 - HB2 LYS+ 34 2.13 +/- 0.18 100.000% *100.0000% (0.96 5.22 59.57) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 5.73, residual support = 59.6: QE TYR 22 - HD2 LYS+ 34 4.31 +/- 0.16 99.088% * 99.9310% (0.82 5.73 59.57) = 99.999% kept QE TYR 22 - HD2 LYS+ 33 9.51 +/- 0.45 0.912% * 0.0690% (0.16 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 8.28, residual support = 239.5: HN LYS+ 34 - HD2 LYS+ 34 3.21 +/- 0.61 94.565% * 99.8224% (0.91 8.28 239.51) = 99.997% kept HN LYS+ 34 - HD2 LYS+ 33 6.13 +/- 0.44 5.152% * 0.0477% (0.18 0.02 16.95) = 0.003% HN THR 42 - HD2 LYS+ 33 9.54 +/- 1.12 0.247% * 0.0214% (0.08 0.02 0.02) = 0.000% HN THR 42 - HD2 LYS+ 34 12.13 +/- 1.03 0.036% * 0.1084% (0.41 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 1 structures by 0.05 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.8, residual support = 59.6: QE TYR 22 - HE2 LYS+ 34 4.36 +/- 0.37 100.000% *100.0000% (0.92 4.80 59.57) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.01 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.61, residual support = 239.5: HA LYS+ 34 - HE2 LYS+ 34 3.92 +/- 0.46 99.975% * 99.3678% (0.89 6.61 239.51) = 100.000% kept HA THR 106 - HE2 LYS+ 34 30.10 +/- 7.41 0.017% * 0.1640% (0.48 0.02 0.02) = 0.000% HA1 GLY 72 - HE2 LYS+ 34 19.32 +/- 0.45 0.008% * 0.0777% (0.23 0.02 0.02) = 0.000% HA LYS+ 119 - HE2 LYS+ 34 64.64 +/-10.76 0.000% * 0.2264% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HE2 LYS+ 34 67.68 +/-11.24 0.000% * 0.1640% (0.48 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.472, support = 3.59, residual support = 30.4: QG1 VAL 39 - HB3 LEU 35 3.30 +/- 0.40 87.233% * 43.2890% (0.43 3.71 29.86) = 85.993% kept QG2 VAL 38 - HB3 LEU 35 4.89 +/- 0.53 11.089% * 55.4462% (0.72 2.85 33.40) = 14.001% kept T QG2 THR 10 - HB3 LEU 35 8.50 +/- 0.71 0.356% * 0.3495% (0.65 0.02 4.36) = 0.003% QD1 LEU 37 - HB3 LEU 35 7.48 +/- 0.25 0.785% * 0.0635% (0.12 0.02 0.10) = 0.001% QG1 VAL 73 - HB3 LEU 35 9.47 +/- 0.37 0.181% * 0.2331% (0.43 0.02 0.02) = 0.001% QD1 LEU 7 - HB3 LEU 35 8.67 +/- 0.46 0.335% * 0.1027% (0.19 0.02 0.02) = 0.001% QG1 VAL 97 - HB3 LEU 35 15.19 +/- 2.37 0.021% * 0.2331% (0.43 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 35 45.30 +/- 8.05 0.000% * 0.2828% (0.52 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.117, support = 1.05, residual support = 2.6: QB ALA 81 - HB3 LEU 35 2.43 +/- 0.52 99.862% * 76.7103% (0.12 1.05 2.60) = 99.987% kept T QG2 THR 10 - HB3 LEU 35 8.50 +/- 0.71 0.077% * 9.4149% (0.76 0.02 4.36) = 0.009% QD2 LEU 71 - HB3 LEU 35 11.18 +/- 0.47 0.022% * 5.7545% (0.46 0.02 0.02) = 0.002% HB3 LEU 50 - HB3 LEU 35 12.00 +/- 0.33 0.013% * 5.7545% (0.46 0.02 0.02) = 0.001% QG2 THR 62 - HB3 LEU 35 10.53 +/- 0.50 0.027% * 2.3658% (0.19 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.75, residual support = 52.4: T HA LYS+ 32 - HB3 LEU 35 2.86 +/- 0.57 99.983% * 99.2299% (0.76 3.75 52.36) = 100.000% kept HD3 PRO 17 - HB3 LEU 35 15.08 +/- 0.72 0.010% * 0.4056% (0.58 0.02 0.02) = 0.000% HA ALA 24 - HB3 LEU 35 15.07 +/- 0.48 0.007% * 0.3645% (0.52 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 4.17, residual support = 52.4: T HA LYS+ 32 - HB2 LEU 35 3.21 +/- 0.98 99.947% * 99.6090% (0.83 4.17 52.36) = 100.000% kept T HD3 PRO 17 - HB2 LEU 35 14.62 +/- 1.00 0.035% * 0.2146% (0.37 0.02 0.02) = 0.000% HA ALA 24 - HB2 LEU 35 15.07 +/- 0.78 0.018% * 0.1765% (0.31 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 24 chemical-shift based assignments, quality = 0.441, support = 6.31, residual support = 241.0: O HB3 LEU 35 - HA LEU 35 2.88 +/- 0.18 93.929% * 93.6667% (0.44 6.31 240.98) = 99.986% kept HG2 LYS+ 20 - HA LEU 35 5.05 +/- 0.32 3.581% * 0.1144% (0.17 0.02 0.02) = 0.005% HB2 LYS+ 20 - HA LEU 35 6.35 +/- 0.29 0.901% * 0.4426% (0.66 0.02 0.02) = 0.005% HB3 LEU 28 - HA LEU 71 7.35 +/- 1.17 0.573% * 0.3915% (0.58 0.02 1.28) = 0.003% HG LEU 28 - HA LEU 71 7.23 +/- 1.12 0.660% * 0.1252% (0.19 0.02 1.28) = 0.001% HB3 LEU 7 - HA LEU 35 10.32 +/- 0.41 0.048% * 0.3505% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 35 8.93 +/- 0.59 0.119% * 0.1297% (0.19 0.02 4.36) = 0.000% HB3 LYS+ 58 - HA LEU 71 10.09 +/- 0.23 0.054% * 0.2602% (0.39 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 35 11.61 +/- 0.93 0.025% * 0.4426% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 35 12.60 +/- 0.55 0.014% * 0.4338% (0.65 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 71 12.17 +/- 0.21 0.017% * 0.3100% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 71 10.89 +/- 0.45 0.034% * 0.1252% (0.19 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 35 11.91 +/- 0.77 0.020% * 0.1416% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 71 14.23 +/- 0.78 0.007% * 0.3837% (0.57 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 71 15.56 +/- 0.50 0.004% * 0.2624% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 71 16.72 +/- 0.37 0.003% * 0.3915% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 35 16.64 +/- 0.40 0.003% * 0.2942% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 15.78 +/- 0.41 0.004% * 0.1147% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 35 18.45 +/- 0.51 0.001% * 0.1416% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 17.98 +/- 0.27 0.002% * 0.1012% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 35 36.22 +/- 7.70 0.000% * 0.4338% (0.65 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 71 39.82 +/- 6.03 0.000% * 0.3837% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 35 64.50 +/-11.01 0.000% * 0.2967% (0.44 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 67.93 +/-11.42 0.000% * 0.2624% (0.39 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1782 (1.80, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.28, support = 6.06, residual support = 241.0: O T HB2 LEU 35 - HA LEU 35 2.69 +/- 0.23 68.708% * 50.7579% (0.28 6.18 240.98) = 71.143% kept O T HG LEU 35 - HA LEU 35 3.16 +/- 0.43 29.829% * 47.4168% (0.28 5.77 240.98) = 28.853% kept HB3 LYS+ 66 - HA LEU 71 5.77 +/- 0.22 0.745% * 0.1206% (0.21 0.02 50.19) = 0.002% HB3 MET 46 - HA LEU 35 7.27 +/- 0.28 0.196% * 0.2424% (0.41 0.02 0.02) = 0.001% HB2 LEU 61 - HA LEU 71 6.74 +/- 0.35 0.336% * 0.0619% (0.11 0.02 0.27) = 0.000% HD2 LYS+ 20 - HA LEU 35 7.61 +/- 0.42 0.161% * 0.1233% (0.21 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 71 12.15 +/- 0.24 0.009% * 0.2144% (0.37 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 35 12.72 +/- 0.33 0.007% * 0.0700% (0.12 0.02 0.02) = 0.000% T HG LEU 35 - HA LEU 71 14.52 +/- 0.62 0.003% * 0.1453% (0.25 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 71 16.12 +/- 0.50 0.002% * 0.2144% (0.37 0.02 0.02) = 0.000% T HB2 LEU 35 - HA LEU 71 15.74 +/- 0.82 0.002% * 0.1453% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 35 18.21 +/- 0.38 0.001% * 0.2424% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 18.43 +/- 0.51 0.001% * 0.1091% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LEU 35 19.43 +/- 0.31 0.001% * 0.1363% (0.23 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.158, support = 4.74, residual support = 127.9: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 84.666% * 43.3154% (0.13 5.21 155.09) = 82.178% kept QB ALA 81 - HG LEU 35 3.03 +/- 0.93 15.111% * 52.6242% (0.31 2.58 2.60) = 17.818% kept QG2 THR 11 - HG LEU 35 5.51 +/- 0.70 0.117% * 0.8311% (0.63 0.02 0.02) = 0.002% T HG3 LYS+ 32 - HG LEU 35 6.77 +/- 0.48 0.028% * 1.0287% (0.78 0.02 52.36) = 0.001% HG3 LYS+ 20 - HG LEU 35 7.35 +/- 0.68 0.020% * 0.7035% (0.53 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 35 8.25 +/- 0.88 0.009% * 1.0183% (0.77 0.02 4.36) = 0.000% QB ALA 81 - HG2 LYS+ 32 6.29 +/- 0.46 0.045% * 0.0660% (0.05 0.02 0.02) = 0.000% QG2 THR 11 - HG2 LYS+ 32 10.01 +/- 0.46 0.003% * 0.1344% (0.10 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.53 +/- 0.68 0.001% * 0.1646% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 12.72 +/- 0.41 0.001% * 0.1138% (0.09 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1784 (3.61, 0.60, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.02, residual support = 52.4: T HA LYS+ 32 - QD1 LEU 35 2.26 +/- 0.51 99.965% * 99.5190% (1.00 6.02 52.36) = 100.000% kept T HA ALA 24 - QD1 LEU 35 10.39 +/- 0.33 0.026% * 0.2277% (0.69 0.02 0.02) = 0.000% HD3 PRO 17 - QD1 LEU 35 12.30 +/- 0.54 0.009% * 0.2533% (0.76 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1785 (3.83, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 1.31, residual support = 11.8: HA LEU 31 - QD1 LEU 35 4.16 +/- 0.36 98.357% * 92.3522% (0.65 1.31 11.83) = 99.963% kept HA1 GLY 64 - QD1 LEU 35 8.66 +/- 0.48 1.472% * 2.1024% (0.97 0.02 0.02) = 0.034% HD2 PRO 17 - QD1 LEU 35 12.30 +/- 0.50 0.162% * 1.6649% (0.76 0.02 0.02) = 0.003% QB SER 103 - QD1 LEU 35 21.01 +/- 2.75 0.009% * 1.8197% (0.84 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 35 38.63 +/- 7.90 0.000% * 2.0608% (0.95 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1786 (3.61, 0.74, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.54, residual support = 52.4: HA LYS+ 32 - QD2 LEU 35 4.39 +/- 0.22 83.522% * 99.0737% (1.00 3.54 52.36) = 99.990% kept HD3 PRO 17 - QG2 THR 10 6.16 +/- 0.91 15.094% * 0.0348% (0.06 0.02 0.02) = 0.006% HD3 PRO 17 - QD2 LEU 35 10.32 +/- 0.49 0.524% * 0.4291% (0.76 0.02 0.02) = 0.003% HA ALA 24 - QD2 LEU 35 11.84 +/- 0.45 0.220% * 0.3857% (0.69 0.02 0.02) = 0.001% T HA LYS+ 32 - QG2 THR 10 10.03 +/- 0.36 0.606% * 0.0454% (0.08 0.02 0.02) = 0.000% T HA ALA 24 - QG2 THR 10 16.14 +/- 0.17 0.034% * 0.0313% (0.06 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.283, support = 2.47, residual support = 41.2: T HB ILE 9 - QD2 LEU 35 3.65 +/- 0.26 45.886% * 11.2511% (0.25 1.06 2.82) = 51.311% kept HB3 LYS+ 34 - QD2 LEU 35 5.37 +/- 0.52 5.836% * 69.1216% (0.38 4.34 98.09) = 40.094% kept T QB MET 18 - QG2 THR 10 5.66 +/- 0.69 4.276% * 12.4268% (0.08 3.62 7.47) = 5.281% kept T HB ILE 79 - QD2 LEU 35 4.31 +/- 0.51 20.590% * 0.8037% (0.95 0.02 0.02) = 1.645% QB MET 18 - QD2 LEU 35 4.24 +/- 0.31 18.801% * 0.8477% (1.00 0.02 0.02) = 1.584% HG3 MET 46 - QD2 LEU 35 6.56 +/- 0.58 1.528% * 0.3809% (0.45 0.02 0.02) = 0.058% HG3 GLN 49 - QD2 LEU 35 9.83 +/- 0.56 0.128% * 0.6803% (0.80 0.02 0.02) = 0.009% T HB ILE 79 - QG2 THR 10 7.20 +/- 0.32 0.793% * 0.0652% (0.08 0.02 14.32) = 0.005% HG3 GLU- 60 - QD2 LEU 35 10.38 +/- 0.56 0.093% * 0.5496% (0.65 0.02 0.02) = 0.005% T HB ILE 9 - QG2 THR 10 6.55 +/- 0.15 1.359% * 0.0172% (0.02 0.02 55.08) = 0.002% HG3 GLN 49 - QG2 THR 10 8.20 +/- 0.59 0.417% * 0.0552% (0.06 0.02 0.02) = 0.002% QG MET 96 - QD2 LEU 35 14.15 +/- 2.20 0.025% * 0.8037% (0.95 0.02 0.02) = 0.002% QB LYS+ 99 - QD2 LEU 35 16.90 +/- 2.40 0.008% * 0.8037% (0.95 0.02 0.02) = 0.001% HB VAL 97 - QD2 LEU 35 17.01 +/- 1.84 0.006% * 0.8328% (0.98 0.02 0.02) = 0.000% HG3 MET 46 - QG2 THR 10 9.54 +/- 0.54 0.149% * 0.0309% (0.04 0.02 0.02) = 0.000% T HG3 GLU- 60 - QG2 THR 10 10.99 +/- 0.63 0.065% * 0.0446% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 THR 10 12.43 +/- 0.63 0.030% * 0.0259% (0.03 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 35 21.01 +/- 2.87 0.002% * 0.1488% (0.18 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 10 18.07 +/- 1.90 0.004% * 0.0652% (0.08 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 THR 10 21.51 +/- 2.43 0.002% * 0.0652% (0.08 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 10 21.52 +/- 1.93 0.001% * 0.0675% (0.08 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 35 45.71 +/- 8.92 0.000% * 0.8328% (0.98 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 10 25.97 +/- 2.68 0.000% * 0.0121% (0.01 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 10 50.67 +/- 9.80 0.000% * 0.0675% (0.08 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 6 structures by 0.19 A, kept. Peak 1788 (8.06, 0.60, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 9.08, residual support = 241.0: HN LEU 35 - QD1 LEU 35 3.02 +/- 0.49 98.917% * 99.1836% (1.00 9.08 240.98) = 99.999% kept HN ASP- 30 - QD1 LEU 35 7.19 +/- 0.23 0.741% * 0.1328% (0.61 0.02 0.60) = 0.001% HN ASP- 44 - QD1 LEU 35 8.80 +/- 0.50 0.259% * 0.0609% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD1 LEU 35 12.17 +/- 1.12 0.044% * 0.2146% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD1 LEU 35 13.11 +/- 1.28 0.030% * 0.1328% (0.61 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 35 15.26 +/- 0.51 0.009% * 0.0609% (0.28 0.02 0.02) = 0.000% HN VAL 114 - QD1 LEU 35 44.68 +/- 8.61 0.000% * 0.2146% (0.98 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1789 (7.75, 0.60, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.79, residual support = 98.1: HN LYS+ 34 - QD1 LEU 35 3.92 +/- 0.57 100.000% *100.0000% (0.73 7.79 98.09) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.645, support = 8.47, residual support = 241.0: O HN LEU 35 - HA LEU 35 2.90 +/- 0.01 99.847% * 98.1115% (0.65 8.47 240.98) = 100.000% kept HN ASP- 30 - HA LEU 35 10.67 +/- 0.13 0.041% * 0.2045% (0.57 0.02 0.60) = 0.000% HN ASP- 30 - HA LEU 71 10.97 +/- 0.40 0.035% * 0.1809% (0.50 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 35 10.08 +/- 0.24 0.057% * 0.0331% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 15.87 +/- 0.67 0.004% * 0.2400% (0.67 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.66 +/- 0.35 0.004% * 0.2049% (0.57 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 18.40 +/- 0.96 0.002% * 0.2123% (0.59 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 16.14 +/- 1.44 0.004% * 0.0813% (0.23 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 16.82 +/- 0.36 0.003% * 0.1054% (0.29 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 35 17.74 +/- 1.00 0.002% * 0.0919% (0.26 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.21 +/- 0.50 0.001% * 0.1192% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 18.57 +/- 0.54 0.001% * 0.0293% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 52.38 +/-10.68 0.000% * 0.2045% (0.57 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 56.60 +/- 9.69 0.000% * 0.1809% (0.50 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 7.97, residual support = 83.0: O HN GLU- 36 - HA LEU 35 3.51 +/- 0.03 87.192% * 79.9005% (0.47 7.94 82.47) = 96.547% kept HN LYS+ 34 - HA LEU 35 4.84 +/- 0.09 12.651% * 19.6934% (0.11 8.72 98.09) = 3.453% kept HN SER 45 - HA LEU 35 10.36 +/- 0.24 0.133% * 0.0999% (0.23 0.02 0.02) = 0.000% HN GLU- 36 - HA LEU 71 17.34 +/- 0.34 0.006% * 0.1779% (0.41 0.02 0.02) = 0.000% HN LYS+ 34 - HA LEU 71 14.95 +/- 0.35 0.015% * 0.0400% (0.09 0.02 0.02) = 0.000% HN SER 45 - HA LEU 71 18.66 +/- 0.49 0.004% * 0.0884% (0.21 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 6.89, residual support = 33.4: HN VAL 38 - HA LEU 35 3.03 +/- 0.11 99.127% * 98.2532% (0.63 6.89 33.40) = 99.998% kept HN THR 41 - HA LEU 35 7.22 +/- 0.24 0.561% * 0.2000% (0.44 0.02 0.02) = 0.001% QE PHE 16 - HA LEU 35 9.01 +/- 0.85 0.195% * 0.2681% (0.59 0.02 0.02) = 0.001% HD22 ASN 12 - HA LEU 35 11.10 +/- 0.56 0.045% * 0.2772% (0.61 0.02 0.02) = 0.000% HN THR 14 - HA LEU 35 10.35 +/- 0.42 0.067% * 0.0477% (0.11 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 71 20.14 +/- 1.31 0.001% * 0.2452% (0.54 0.02 0.02) = 0.000% HN VAL 38 - HA LEU 71 20.16 +/- 0.36 0.001% * 0.2524% (0.56 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 71 22.71 +/- 0.80 0.001% * 0.2372% (0.52 0.02 0.02) = 0.000% HN THR 41 - HA LEU 71 22.15 +/- 0.39 0.001% * 0.1769% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA LEU 71 23.38 +/- 0.29 0.000% * 0.0422% (0.09 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 7.61, residual support = 84.3: HN GLU- 36 - HB2 LEU 35 3.73 +/- 0.43 84.280% * 57.5706% (0.45 7.55 82.47) = 88.291% kept HN LYS+ 34 - HB2 LEU 35 5.08 +/- 0.88 15.186% * 42.3698% (0.31 8.07 98.09) = 11.709% kept HN SER 45 - HB2 LEU 35 8.89 +/- 0.46 0.534% * 0.0596% (0.17 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 8.8, residual support = 241.0: O HN LEU 35 - HB2 LEU 35 3.02 +/- 0.68 99.661% * 99.1313% (0.94 8.80 240.98) = 100.000% kept HN ASP- 30 - HB2 LEU 35 9.85 +/- 1.05 0.094% * 0.1989% (0.83 0.02 0.60) = 0.000% HN ASP- 44 - HB2 LEU 35 9.00 +/- 0.46 0.212% * 0.0322% (0.13 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 35 13.62 +/- 0.73 0.021% * 0.2334% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LEU 35 15.35 +/- 1.08 0.010% * 0.0894% (0.37 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 20.19 +/- 0.46 0.002% * 0.1159% (0.48 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 35 53.06 +/-10.10 0.000% * 0.1989% (0.83 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 7.91, residual support = 82.5: HN GLU- 36 - HB3 LEU 35 3.40 +/- 0.28 94.620% * 99.7782% (0.68 7.91 82.47) = 99.996% kept HN LEU 37 - HB3 LEU 35 5.65 +/- 0.22 4.964% * 0.0626% (0.17 0.02 0.10) = 0.003% HN SER 45 - HB3 LEU 35 8.48 +/- 0.38 0.416% * 0.1592% (0.43 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 9.08, residual support = 241.0: O HN LEU 35 - HB3 LEU 35 2.80 +/- 0.52 99.752% * 99.1579% (0.72 9.08 240.98) = 100.000% kept HN ASP- 30 - HB3 LEU 35 9.53 +/- 0.62 0.075% * 0.1928% (0.64 0.02 0.60) = 0.000% HN ASP- 44 - HB3 LEU 35 8.58 +/- 0.54 0.150% * 0.0312% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 35 13.31 +/- 0.68 0.015% * 0.2263% (0.75 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 LEU 35 14.99 +/- 0.99 0.008% * 0.0866% (0.29 0.02 0.02) = 0.000% HN ASP- 54 - HB3 LEU 35 20.40 +/- 0.50 0.001% * 0.1124% (0.37 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 52.91 +/-10.26 0.000% * 0.1928% (0.64 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.71, support = 7.23, residual support = 92.0: HN LYS+ 34 - HG LEU 35 4.79 +/- 0.93 47.623% * 92.7402% (0.76 7.54 98.09) = 92.225% kept HN LYS+ 34 - HG2 LYS+ 32 4.60 +/- 0.28 51.780% * 7.1908% (0.12 3.61 19.62) = 7.775% kept HN THR 42 - HG LEU 35 10.87 +/- 0.77 0.293% * 0.0594% (0.18 0.02 0.02) = 0.000% HN THR 42 - HG2 LYS+ 32 10.87 +/- 0.60 0.304% * 0.0096% (0.03 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.608, support = 8.1, residual support = 232.1: HN LEU 35 - HG LEU 35 3.35 +/- 0.77 69.190% * 84.2056% (0.63 8.30 240.98) = 96.065% kept HN ASP- 30 - HG2 LYS+ 32 4.21 +/- 0.34 24.610% * 8.0913% (0.13 3.85 17.85) = 3.283% kept HN LEU 35 - HG2 LYS+ 32 5.22 +/- 0.14 5.943% * 6.6450% (0.10 4.05 52.36) = 0.651% HN ASP- 30 - HG LEU 35 9.29 +/- 0.69 0.144% * 0.2601% (0.81 0.02 0.60) = 0.001% HN PHE 91 - HG LEU 35 14.87 +/- 1.07 0.014% * 0.2216% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HG LEU 35 14.41 +/- 0.58 0.013% * 0.0591% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 13.46 +/- 0.85 0.021% * 0.0358% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 35 18.88 +/- 0.87 0.003% * 0.1927% (0.60 0.02 0.02) = 0.000% HN LYS+ 92 - HG LEU 35 16.18 +/- 1.37 0.009% * 0.0525% (0.16 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.24 +/- 0.57 0.031% * 0.0096% (0.03 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 13.65 +/- 1.04 0.021% * 0.0085% (0.03 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 22.01 +/- 0.85 0.001% * 0.0312% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 35 53.12 +/-10.46 0.000% * 0.1609% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 51.33 +/- 8.78 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.115, support = 9.08, residual support = 155.1: HN LYS+ 32 - HG2 LYS+ 32 1.79 +/- 0.33 99.727% * 96.9458% (0.12 9.08 155.09) = 99.996% kept HN LYS+ 32 - HG LEU 35 5.51 +/- 0.55 0.258% * 1.3206% (0.71 0.02 52.36) = 0.004% HN LYS+ 20 - HG LEU 35 8.58 +/- 0.54 0.014% * 1.4923% (0.81 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 LYS+ 32 13.85 +/- 0.55 0.001% * 0.2413% (0.13 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.96, residual support = 52.3: HN LYS+ 32 - QD1 LEU 35 3.93 +/- 0.36 95.000% * 99.4327% (0.87 3.96 52.36) = 99.970% kept HN LYS+ 20 - QD1 LEU 35 7.11 +/- 0.76 5.000% * 0.5673% (0.98 0.02 0.02) = 0.030% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.50, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.96, residual support = 7.2: T QE TYR 22 - QD2 LEU 35 3.64 +/- 0.48 99.471% * 99.9451% (0.99 2.96 7.20) = 100.000% kept T QE TYR 22 - QG2 THR 10 9.13 +/- 0.33 0.529% * 0.0549% (0.08 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.91, support = 4.33, residual support = 32.9: HN VAL 38 - QD2 LEU 35 4.49 +/- 0.31 42.792% * 96.1399% (0.92 4.39 33.40) = 98.586% kept HD22 ASN 12 - QG2 THR 10 5.46 +/- 0.88 21.472% * 2.6222% (0.04 3.04 15.30) = 1.349% HN THR 41 - QD2 LEU 35 7.48 +/- 0.21 1.962% * 0.4705% (0.99 0.02 0.02) = 0.022% QE PHE 16 - QD2 LEU 35 7.16 +/- 0.71 3.204% * 0.1951% (0.41 0.02 0.02) = 0.015% HN THR 14 - QG2 THR 10 5.27 +/- 0.68 20.634% * 0.0203% (0.04 0.02 3.03) = 0.010% HN THR 14 - QD2 LEU 35 7.94 +/- 0.48 1.446% * 0.2497% (0.53 0.02 0.02) = 0.009% HD22 ASN 12 - QD2 LEU 35 8.28 +/- 0.54 1.205% * 0.2128% (0.45 0.02 0.02) = 0.006% QE PHE 16 - QG2 THR 10 6.93 +/- 1.35 6.786% * 0.0158% (0.03 0.02 0.02) = 0.003% HN VAL 38 - QG2 THR 10 10.26 +/- 0.68 0.297% * 0.0355% (0.07 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 10 10.95 +/- 0.48 0.202% * 0.0382% (0.08 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.06 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.388, support = 8.25, residual support = 90.7: HN LYS+ 34 - QD2 LEU 35 5.34 +/- 0.25 37.391% * 64.9474% (0.49 8.47 98.09) = 52.862% kept HN GLU- 36 - QD2 LEU 35 4.90 +/- 0.17 61.813% * 35.0331% (0.28 8.00 82.47) = 47.138% kept HN GLU- 36 - QG2 THR 10 11.01 +/- 0.48 0.511% * 0.0071% (0.02 0.02 0.02) = 0.000% HN LYS+ 34 - QG2 THR 10 12.11 +/- 0.48 0.286% * 0.0124% (0.04 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 9.23, residual support = 241.0: HN LEU 35 - QD2 LEU 35 3.95 +/- 0.19 98.210% * 99.1147% (1.00 9.23 240.98) = 99.999% kept HN ASP- 30 - QD2 LEU 35 9.41 +/- 0.29 0.550% * 0.1306% (0.61 0.02 0.60) = 0.001% HN ASP- 44 - QD2 LEU 35 9.90 +/- 0.20 0.414% * 0.0598% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD2 LEU 35 12.93 +/- 0.68 0.089% * 0.2110% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 35 14.33 +/- 0.96 0.051% * 0.1306% (0.61 0.02 0.02) = 0.000% HN LEU 35 - QG2 THR 10 10.54 +/- 0.47 0.297% * 0.0174% (0.08 0.02 4.36) = 0.000% HN ASP- 54 - QD2 LEU 35 15.21 +/- 0.44 0.032% * 0.0598% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QG2 THR 10 12.81 +/- 0.69 0.093% * 0.0171% (0.08 0.02 0.02) = 0.000% HN ASP- 54 - QG2 THR 10 11.87 +/- 0.69 0.145% * 0.0049% (0.02 0.02 0.02) = 0.000% HN LYS+ 92 - QG2 THR 10 14.60 +/- 1.14 0.046% * 0.0106% (0.05 0.02 0.02) = 0.000% HN ASP- 30 - QG2 THR 10 15.26 +/- 0.35 0.031% * 0.0106% (0.05 0.02 0.02) = 0.000% HN ASP- 44 - QG2 THR 10 14.47 +/- 0.54 0.044% * 0.0049% (0.02 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 35 45.05 +/- 9.14 0.000% * 0.2110% (0.98 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 10 50.00 +/-10.01 0.000% * 0.0171% (0.08 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.03 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 4.18, residual support = 29.9: HN VAL 39 - QD2 LEU 35 4.51 +/- 0.24 89.807% * 98.0182% (0.98 4.18 29.86) = 99.989% kept HN ASP- 83 - QD2 LEU 35 8.17 +/- 0.50 2.756% * 0.1630% (0.34 0.02 0.02) = 0.005% HN LEU 28 - QD2 LEU 35 10.31 +/- 0.29 0.674% * 0.4521% (0.95 0.02 0.02) = 0.003% HN VAL 39 - QG2 THR 10 9.06 +/- 0.59 1.540% * 0.0380% (0.08 0.02 0.02) = 0.001% HN GLN 56 - QD2 LEU 35 13.54 +/- 0.47 0.131% * 0.3992% (0.84 0.02 0.02) = 0.001% HN ASP- 83 - QG2 THR 10 7.73 +/- 0.24 3.728% * 0.0132% (0.03 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 10 9.50 +/- 0.70 1.197% * 0.0324% (0.07 0.02 0.02) = 0.000% HN GLU- 3 - QD2 LEU 35 15.77 +/- 0.63 0.053% * 0.0837% (0.18 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 35 22.06 +/- 2.80 0.010% * 0.3092% (0.65 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 15.05 +/- 0.40 0.068% * 0.0367% (0.08 0.02 0.02) = 0.000% HN GLU- 101 - QD2 LEU 35 20.76 +/- 2.45 0.012% * 0.1630% (0.34 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 35 23.94 +/- 2.94 0.006% * 0.0647% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - QD2 LEU 35 41.08 +/- 8.87 0.001% * 0.1630% (0.34 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.33 +/- 0.22 0.011% * 0.0068% (0.01 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 27.60 +/- 2.70 0.002% * 0.0251% (0.05 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 26.27 +/- 2.22 0.003% * 0.0132% (0.03 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 10 29.52 +/- 2.84 0.001% * 0.0052% (0.01 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 46.20 +/- 9.53 0.000% * 0.0132% (0.03 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.01 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 5.41, residual support = 36.5: QG2 VAL 43 - HB2 GLU- 36 3.15 +/- 0.77 24.692% * 47.7626% (0.84 5.84 38.17) = 50.737% kept QG1 VAL 43 - HB2 GLU- 36 2.41 +/- 0.56 67.495% * 12.4961% (0.25 5.07 38.17) = 36.286% kept QG2 THR 41 - HB2 GLU- 36 4.93 +/- 0.91 7.630% * 39.5318% (0.86 4.71 25.56) = 12.977% kept QG1 VAL 38 - HB2 GLU- 36 6.78 +/- 0.64 0.179% * 0.0351% (0.18 0.02 16.98) = 0.000% QG2 THR 10 - HB2 GLU- 36 12.46 +/- 0.50 0.004% * 0.1744% (0.89 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 3.85, residual support = 20.5: HA THR 42 - HG2 GLU- 36 4.19 +/- 0.14 99.939% * 98.9445% (0.90 3.85 20.49) = 100.000% kept HA PRO 17 - HG2 GLU- 36 15.99 +/- 0.52 0.034% * 0.1387% (0.24 0.02 0.02) = 0.000% HA ASP- 15 - HG2 GLU- 36 17.55 +/- 0.54 0.019% * 0.2087% (0.37 0.02 0.02) = 0.000% HA ASP- 105 - HG2 GLU- 36 27.74 +/- 7.04 0.007% * 0.0974% (0.17 0.02 0.02) = 0.000% HA ASP- 112 - HG2 GLU- 36 44.83 +/-10.38 0.000% * 0.0974% (0.17 0.02 0.02) = 0.000% HA TRP 117 - HG2 GLU- 36 59.16 +/-10.95 0.000% * 0.5134% (0.90 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.03 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.57, residual support = 20.5: HA THR 42 - HG3 GLU- 36 2.73 +/- 0.51 99.994% * 99.2427% (0.98 4.57 20.49) = 100.000% kept HA ASP- 15 - HG3 GLU- 36 18.02 +/- 0.70 0.003% * 0.2462% (0.55 0.02 0.02) = 0.000% HA PRO 17 - HG3 GLU- 36 16.81 +/- 0.57 0.004% * 0.1788% (0.40 0.02 0.02) = 0.000% HA TRP 117 - HG3 GLU- 36 59.31 +/-10.93 0.000% * 0.3323% (0.75 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.37, residual support = 20.5: HA THR 42 - HB2 GLU- 36 3.90 +/- 0.92 99.926% * 98.7952% (0.84 3.37 20.49) = 100.000% kept HA PRO 17 - HB2 GLU- 36 15.96 +/- 0.59 0.043% * 0.1583% (0.23 0.02 0.02) = 0.000% HA ASP- 15 - HB2 GLU- 36 17.73 +/- 0.71 0.018% * 0.2382% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 GLU- 36 27.88 +/- 6.65 0.012% * 0.1112% (0.16 0.02 0.02) = 0.000% HA ASP- 112 - HB2 GLU- 36 45.55 +/- 9.96 0.001% * 0.1112% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HB2 GLU- 36 59.98 +/-10.54 0.000% * 0.5860% (0.84 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.424, support = 0.0193, residual support = 41.5: HB2 LEU 37 - HA GLU- 36 5.94 +/- 0.23 83.934% * 9.0680% (0.41 0.02 49.41) = 80.012% kept HD2 LYS+ 34 - HA GLU- 36 8.22 +/- 0.52 12.835% * 12.2405% (0.56 0.02 11.98) = 16.516% kept QD1 LEU 71 - HA GLU- 36 12.89 +/- 0.28 0.825% * 15.8751% (0.73 0.02 0.02) = 1.376% HD2 LYS+ 20 - HA GLU- 36 12.16 +/- 0.35 1.181% * 5.4635% (0.25 0.02 0.02) = 0.678% QB ARG+ 78 - HA GLU- 36 14.86 +/- 0.37 0.351% * 15.4574% (0.71 0.02 0.02) = 0.571% HB2 LEU 61 - HA GLU- 36 13.45 +/- 0.35 0.639% * 8.4268% (0.39 0.02 0.02) = 0.566% HB3 LEU 71 - HA GLU- 36 16.71 +/- 0.35 0.174% * 12.8253% (0.59 0.02 0.02) = 0.234% HB3 LYS+ 66 - HA GLU- 36 20.60 +/- 0.33 0.049% * 4.9436% (0.23 0.02 0.02) = 0.026% QB LYS+ 109 - HA GLU- 36 34.74 +/- 7.62 0.012% * 15.6997% (0.72 0.02 0.02) = 0.020% Distance limit 3.20 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 1811 (0.95, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.253, support = 4.6, residual support = 32.8: QG2 VAL 43 - HA GLU- 36 4.45 +/- 0.51 23.153% * 80.0721% (0.36 5.23 38.17) = 57.609% kept QG2 THR 41 - HA GLU- 36 3.38 +/- 0.54 75.273% * 18.1203% (0.11 3.74 25.56) = 42.385% kept QD1 LEU 37 - HA GLU- 36 6.56 +/- 0.32 1.494% * 0.0970% (0.11 0.02 49.41) = 0.005% QG2 THR 10 - HA GLU- 36 10.66 +/- 0.50 0.077% * 0.6016% (0.70 0.02 0.02) = 0.001% HG LEU 57 - HA GLU- 36 19.10 +/- 0.57 0.002% * 0.5637% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 36 22.92 +/- 0.80 0.001% * 0.5452% (0.63 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.363, support = 4.79, residual support = 45.5: QD2 LEU 37 - HA GLU- 36 4.44 +/- 0.55 77.801% * 61.8733% (0.36 5.10 49.41) = 87.992% kept QG2 VAL 38 - HA GLU- 36 5.85 +/- 0.48 18.213% * 36.0353% (0.41 2.55 16.98) = 11.997% kept QD1 ILE 9 - HA GLU- 36 8.50 +/- 0.62 1.674% * 0.0987% (0.14 0.02 0.02) = 0.003% QG2 THR 10 - HA GLU- 36 10.66 +/- 0.50 0.377% * 0.3976% (0.58 0.02 0.02) = 0.003% QG1 VAL 84 - HA GLU- 36 8.39 +/- 0.42 1.577% * 0.0769% (0.11 0.02 0.02) = 0.002% QD1 LEU 7 - HA GLU- 36 12.07 +/- 0.33 0.175% * 0.4813% (0.71 0.02 0.02) = 0.002% QD1 LEU 68 - HA GLU- 36 12.48 +/- 0.28 0.142% * 0.2050% (0.30 0.02 0.02) = 0.001% QD1 LEU 50 - HA GLU- 36 15.35 +/- 0.33 0.041% * 0.3993% (0.59 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 36 44.04 +/- 8.04 0.000% * 0.4326% (0.63 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 3 structures by 0.23 A, kept. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.629, support = 0.0194, residual support = 0.0194: QG1 VAL 82 - HA GLU- 36 8.55 +/- 0.80 60.057% * 18.5975% (0.68 0.02 0.02) = 67.038% kept QD1 ILE 79 - HA GLU- 36 10.66 +/- 0.32 16.336% * 18.5975% (0.68 0.02 0.02) = 18.235% kept QG2 THR 10 - HA GLU- 36 10.66 +/- 0.50 16.259% * 6.5523% (0.24 0.02 0.02) = 6.394% kept QG2 VAL 73 - HA GLU- 36 13.08 +/- 0.35 4.768% * 19.0577% (0.69 0.02 0.02) = 5.454% kept QD1 LEU 57 - HA GLU- 36 15.41 +/- 0.61 1.777% * 18.5975% (0.68 0.02 0.02) = 1.983% QG2 VAL 4 - HA GLU- 36 17.61 +/- 0.27 0.803% * 18.5975% (0.68 0.02 0.02) = 0.896% Distance limit 4.48 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 5.42, residual support = 36.8: QG2 VAL 43 - HB3 GLU- 36 3.07 +/- 0.69 81.284% * 64.8552% (0.89 5.53 38.17) = 89.031% kept T QG2 THR 41 - HB3 GLU- 36 4.76 +/- 1.05 18.688% * 34.7561% (0.59 4.49 25.56) = 10.969% kept QG2 THR 10 - HB3 GLU- 36 12.38 +/- 0.47 0.026% * 0.2333% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HB3 GLU- 36 20.21 +/- 0.58 0.001% * 0.0816% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 GLU- 36 22.98 +/- 1.02 0.001% * 0.0738% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 0.0195, residual support = 48.2: HA LEU 37 - HB3 GLU- 36 5.28 +/- 0.22 97.208% * 13.0800% (0.69 0.02 49.41) = 97.559% kept HA THR 85 - HB3 GLU- 36 11.66 +/- 1.12 1.112% * 14.2959% (0.76 0.02 0.02) = 1.220% HA VAL 84 - HB3 GLU- 36 11.71 +/- 1.01 1.022% * 8.3309% (0.44 0.02 0.02) = 0.654% HB THR 14 - HB3 GLU- 36 13.78 +/- 0.67 0.327% * 11.7566% (0.62 0.02 0.02) = 0.295% HA GLU- 98 - HB3 GLU- 36 16.08 +/- 2.26 0.194% * 9.6899% (0.51 0.02 0.02) = 0.144% HA GLU- 89 - HB3 GLU- 36 17.00 +/- 1.17 0.103% * 13.0800% (0.69 0.02 0.02) = 0.103% HA1 GLY 76 - HB3 GLU- 36 21.32 +/- 0.63 0.023% * 9.6899% (0.51 0.02 0.02) = 0.017% HA THR 2 - HB3 GLU- 36 23.98 +/- 0.77 0.011% * 9.0047% (0.48 0.02 0.02) = 0.008% HA LYS+ 118 - HB3 GLU- 36 62.34 +/-10.39 0.000% * 11.0720% (0.59 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.224, support = 0.0198, residual support = 44.7: T HA LEU 37 - HB2 GLU- 36 5.13 +/- 0.24 94.121% * 3.8459% (0.20 0.02 49.41) = 90.525% kept HB THR 85 - HB2 GLU- 36 9.62 +/- 1.64 4.244% * 4.3075% (0.23 0.02 0.02) = 4.572% kept HA THR 85 - HB2 GLU- 36 11.89 +/- 1.50 0.928% * 15.9464% (0.84 0.02 0.02) = 3.700% kept HA LYS+ 99 - HB2 GLU- 36 16.93 +/- 3.30 0.169% * 9.7801% (0.51 0.02 0.02) = 0.413% HA LYS+ 92 - HB2 GLU- 36 15.55 +/- 1.19 0.153% * 9.7801% (0.51 0.02 0.02) = 0.374% HB THR 14 - HB2 GLU- 36 13.76 +/- 0.70 0.277% * 3.0253% (0.16 0.02 0.02) = 0.209% HA1 GLY 76 - HB2 GLU- 36 21.33 +/- 0.48 0.019% * 17.2362% (0.90 0.02 0.02) = 0.080% T HA GLU- 89 - HB2 GLU- 36 17.24 +/- 1.17 0.075% * 3.8459% (0.20 0.02 0.02) = 0.072% HA THR 2 - HB2 GLU- 36 23.88 +/- 0.89 0.009% * 17.1217% (0.90 0.02 0.02) = 0.040% HB THR 2 - HB2 GLU- 36 25.63 +/- 1.31 0.006% * 9.7801% (0.51 0.02 0.02) = 0.015% HA ALA 116 - HB2 GLU- 36 57.10 +/-10.07 0.000% * 2.6654% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 GLU- 36 62.75 +/-10.53 0.000% * 2.6654% (0.14 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 18 structures by 0.54 A, eliminated. Peak unassigned. Peak 1817 (1.75, 2.76, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 4.61, residual support = 49.4: HB2 LEU 37 - HG2 GLU- 36 3.64 +/- 0.50 97.749% * 96.9428% (0.75 4.61 49.41) = 99.988% kept HD2 LYS+ 34 - HG2 GLU- 36 7.40 +/- 0.70 2.089% * 0.5083% (0.90 0.02 11.98) = 0.011% QD1 LEU 71 - HG2 GLU- 36 14.23 +/- 0.37 0.035% * 0.5397% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 GLU- 36 12.34 +/- 0.40 0.086% * 0.1090% (0.19 0.02 0.02) = 0.000% T QB ARG+ 78 - HG2 GLU- 36 17.17 +/- 0.34 0.012% * 0.5494% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 GLU- 36 18.77 +/- 0.42 0.007% * 0.5209% (0.93 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 GLU- 36 15.97 +/- 0.39 0.017% * 0.1878% (0.33 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 GLU- 36 32.94 +/- 7.73 0.002% * 0.5457% (0.97 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG2 GLU- 36 21.88 +/- 0.43 0.003% * 0.0964% (0.17 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 5 structures by 0.12 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 0.0199, residual support = 44.0: HB2 LEU 37 - HG3 GLU- 36 5.11 +/- 0.56 71.872% * 15.4334% (0.90 0.02 49.41) = 86.770% kept HD2 LYS+ 34 - HG3 GLU- 36 8.22 +/- 1.14 6.088% * 16.6817% (0.98 0.02 11.98) = 7.944% kept HD2 LYS+ 33 - HG3 GLU- 36 6.66 +/- 1.24 21.699% * 2.9280% (0.17 0.02 4.29) = 4.970% kept QD1 LEU 71 - HG3 GLU- 36 14.23 +/- 0.53 0.163% * 14.5023% (0.85 0.02 0.02) = 0.185% QB ARG+ 78 - HG3 GLU- 36 17.64 +/- 0.41 0.046% * 15.4334% (0.90 0.02 0.02) = 0.056% HB3 LEU 71 - HG3 GLU- 36 18.73 +/- 0.58 0.031% * 16.7188% (0.98 0.02 0.02) = 0.041% HB2 LEU 61 - HG3 GLU- 36 15.66 +/- 0.53 0.092% * 3.3086% (0.19 0.02 0.02) = 0.024% QB LYS+ 109 - HG3 GLU- 36 32.91 +/- 7.82 0.008% * 14.9939% (0.88 0.02 0.02) = 0.010% Distance limit 3.69 A violated in 19 structures by 1.13 A, eliminated. Peak unassigned. Peak 1819 (0.99, 2.20, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.665, support = 5.59, residual support = 35.9: QG1 VAL 43 - HG3 GLU- 36 3.44 +/- 0.81 61.368% * 27.6440% (0.63 5.12 38.17) = 55.854% kept QG2 VAL 43 - HG3 GLU- 36 4.57 +/- 0.85 23.924% * 33.3523% (0.55 7.06 38.17) = 26.271% kept T QG2 THR 41 - HG3 GLU- 36 4.72 +/- 0.70 14.040% * 38.6677% (0.93 4.90 25.56) = 17.874% kept QG1 VAL 38 - HG3 GLU- 36 7.37 +/- 0.47 0.639% * 0.0879% (0.52 0.02 16.98) = 0.002% QG2 THR 10 - HG3 GLU- 36 13.35 +/- 0.51 0.017% * 0.1655% (0.97 0.02 0.02) = 0.000% QG2 THR 62 - HG3 GLU- 36 14.08 +/- 0.68 0.012% * 0.0258% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 36 26.24 +/- 6.84 0.001% * 0.0570% (0.33 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1820 (0.98, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.661, support = 4.85, residual support = 35.6: QG1 VAL 43 - HG2 GLU- 36 4.00 +/- 0.55 60.625% * 18.5394% (0.44 4.35 38.17) = 43.597% kept QG2 VAL 43 - HG2 GLU- 36 5.11 +/- 0.76 21.487% * 43.0514% (0.75 5.93 38.17) = 35.881% kept QG2 THR 41 - HG2 GLU- 36 5.34 +/- 0.82 13.873% * 38.1190% (0.98 4.01 25.56) = 20.512% kept QG1 VAL 38 - HG2 GLU- 36 6.26 +/- 0.34 3.964% * 0.0648% (0.33 0.02 16.98) = 0.010% QG2 THR 10 - HG2 GLU- 36 13.02 +/- 0.57 0.048% * 0.1878% (0.97 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 36 26.41 +/- 6.68 0.004% * 0.0376% (0.19 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 6.42, residual support = 23.5: HN THR 41 - HA GLU- 36 3.55 +/- 0.21 78.073% * 46.3820% (0.68 5.56 25.56) = 75.873% kept HN VAL 38 - HA GLU- 36 4.43 +/- 0.17 21.564% * 53.3996% (0.47 9.13 16.98) = 24.127% kept HN THR 14 - HA GLU- 36 10.75 +/- 0.45 0.105% * 0.1510% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 36 10.46 +/- 1.05 0.149% * 0.0358% (0.14 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 36 11.08 +/- 1.08 0.109% * 0.0317% (0.13 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 7.28, residual support = 132.7: O HN GLU- 36 - HA GLU- 36 2.72 +/- 0.02 84.143% * 82.3834% (0.59 7.25 135.91) = 96.292% kept O HN LEU 37 - HA GLU- 36 3.62 +/- 0.03 15.258% * 17.4893% (0.11 7.99 49.41) = 3.707% kept HN SER 45 - HA GLU- 36 6.23 +/- 0.19 0.598% * 0.1273% (0.33 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 3.93, residual support = 6.69: HN GLY 40 - HA GLU- 36 3.91 +/- 0.25 99.978% * 99.1246% (0.61 3.93 6.69) = 100.000% kept HN VAL 97 - HA GLU- 36 16.53 +/- 1.73 0.022% * 0.2710% (0.33 0.02 0.02) = 0.000% HN LYS+ 118 - HA GLU- 36 62.98 +/-11.41 0.000% * 0.6044% (0.73 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 5.34, residual support = 60.8: HN LEU 35 - HA GLU- 36 4.69 +/- 0.07 82.185% * 34.9925% (0.18 6.30 82.47) = 71.797% kept HN ASP- 44 - HA GLU- 36 6.13 +/- 0.42 17.573% * 64.2812% (0.73 2.89 5.51) = 28.202% kept HN LYS+ 92 - HA GLU- 36 15.62 +/- 0.86 0.065% * 0.3719% (0.61 0.02 0.02) = 0.001% HN PHE 91 - HA GLU- 36 13.25 +/- 0.75 0.174% * 0.0881% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HA GLU- 36 37.95 +/- 8.44 0.002% * 0.0991% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA GLU- 36 51.34 +/-10.25 0.000% * 0.1671% (0.27 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 7.13, residual support = 14.8: HN VAL 39 - HA GLU- 36 3.41 +/- 0.11 99.970% * 98.8935% (0.50 7.13 14.81) = 100.000% kept HN LEU 28 - HA GLU- 36 13.78 +/- 0.30 0.023% * 0.2450% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA GLU- 36 22.50 +/- 3.95 0.003% * 0.3898% (0.71 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 36 21.92 +/- 0.46 0.001% * 0.1811% (0.33 0.02 0.02) = 0.000% HN SER 103 - HA GLU- 36 24.80 +/- 3.91 0.001% * 0.1660% (0.30 0.02 0.02) = 0.000% HN ASP- 55 - HA GLU- 36 22.68 +/- 0.48 0.001% * 0.1247% (0.23 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 6.31, residual support = 20.6: HN VAL 38 - HB2 GLU- 36 5.43 +/- 0.44 49.353% * 58.1582% (0.76 7.58 16.98) = 58.035% kept HN THR 41 - HB2 GLU- 36 5.41 +/- 0.61 49.885% * 41.6038% (0.90 4.54 25.56) = 41.964% kept HN THR 14 - HB2 GLU- 36 13.22 +/- 0.58 0.211% * 0.1188% (0.59 0.02 0.02) = 0.001% HD22 ASN 12 - HB2 GLU- 36 12.74 +/- 1.10 0.288% * 0.0626% (0.31 0.02 0.02) = 0.000% QE PHE 16 - HB2 GLU- 36 12.89 +/- 1.03 0.263% * 0.0567% (0.28 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.825, support = 6.71, residual support = 131.3: O HN GLU- 36 - HB2 GLU- 36 2.54 +/- 0.54 83.961% * 75.1942% (0.86 6.67 135.91) = 94.668% kept HN LEU 37 - HB2 GLU- 36 3.44 +/- 0.60 14.415% * 24.6515% (0.25 7.44 49.41) = 5.328% kept HN SER 45 - HB2 GLU- 36 6.14 +/- 0.78 1.624% * 0.1542% (0.59 0.02 0.02) = 0.004% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.593, support = 4.62, residual support = 47.5: HN LEU 35 - HB2 GLU- 36 4.54 +/- 0.63 60.523% * 43.5196% (0.37 5.79 82.47) = 54.524% kept HN ASP- 44 - HB2 GLU- 36 5.02 +/- 0.59 39.372% * 55.7955% (0.86 3.22 5.51) = 45.475% kept HN LYS+ 92 - HB2 GLU- 36 16.18 +/- 1.18 0.031% * 0.3530% (0.87 0.02 0.02) = 0.000% HN PHE 91 - HB2 GLU- 36 14.23 +/- 1.19 0.074% * 0.1248% (0.31 0.02 0.02) = 0.000% HN VAL 114 - HB2 GLU- 36 50.12 +/- 9.59 0.000% * 0.2071% (0.51 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 5.32, residual support = 14.8: HN VAL 39 - HB2 GLU- 36 5.50 +/- 0.12 95.406% * 95.8646% (0.55 5.33 14.81) = 99.976% kept HN ASP- 83 - HB2 GLU- 36 10.26 +/- 0.92 2.765% * 0.5728% (0.87 0.02 0.02) = 0.017% HN LEU 28 - HB2 GLU- 36 12.85 +/- 0.49 0.614% * 0.4077% (0.62 0.02 0.02) = 0.003% HN THR 11 - HB2 GLU- 36 12.56 +/- 0.52 0.693% * 0.2228% (0.34 0.02 0.02) = 0.002% HN ASN 88 - HB2 GLU- 36 14.12 +/- 0.97 0.370% * 0.4077% (0.62 0.02 0.02) = 0.002% HN GLU- 101 - HB2 GLU- 36 19.07 +/- 3.24 0.094% * 0.5728% (0.87 0.02 0.02) = 0.001% HN GLU- 3 - HB2 GLU- 36 22.84 +/- 0.98 0.020% * 0.4753% (0.73 0.02 0.02) = 0.000% HN ASP- 105 - HB2 GLU- 36 27.46 +/- 5.77 0.022% * 0.4077% (0.62 0.02 0.02) = 0.000% HN GLN 56 - HB2 GLU- 36 23.39 +/- 0.43 0.016% * 0.4958% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - HB2 GLU- 36 45.10 +/- 9.51 0.001% * 0.5728% (0.87 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 5 structures by 0.17 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.736, support = 5.8, residual support = 22.1: HN THR 41 - HB3 GLU- 36 5.39 +/- 0.58 54.327% * 55.2427% (0.84 5.47 25.56) = 60.080% kept HN VAL 38 - HB3 GLU- 36 5.57 +/- 0.43 44.818% * 44.4930% (0.59 6.29 16.98) = 39.919% kept HN THR 14 - HB3 GLU- 36 13.18 +/- 0.43 0.225% * 0.1827% (0.76 0.02 0.02) = 0.001% HD22 ASN 12 - HB3 GLU- 36 12.57 +/- 1.10 0.338% * 0.0433% (0.18 0.02 0.02) = 0.000% QE PHE 16 - HB3 GLU- 36 12.96 +/- 1.10 0.293% * 0.0383% (0.16 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.02 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 6.92, residual support = 130.1: O HN GLU- 36 - HB3 GLU- 36 2.59 +/- 0.47 86.256% * 65.4986% (0.90 6.88 135.91) = 93.271% kept HN LEU 37 - HB3 GLU- 36 3.63 +/- 0.53 11.862% * 34.3360% (0.44 7.40 49.41) = 6.724% kept HN SER 45 - HB3 GLU- 36 5.90 +/- 0.91 1.883% * 0.1654% (0.79 0.02 0.02) = 0.005% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.746, support = 0.0197, residual support = 14.2: HN VAL 39 - HB3 GLU- 36 5.53 +/- 0.10 94.666% * 11.9361% (0.76 0.02 14.81) = 95.547% kept HN ASP- 83 - HB3 GLU- 36 10.09 +/- 1.14 3.294% * 11.4426% (0.73 0.02 0.02) = 3.187% kept HN LEU 28 - HB3 GLU- 36 12.79 +/- 0.41 0.637% * 12.8158% (0.81 0.02 0.02) = 0.690% HN ASN 88 - HB3 GLU- 36 13.89 +/- 1.01 0.417% * 6.4067% (0.41 0.02 0.02) = 0.226% HN THR 11 - HB3 GLU- 36 12.50 +/- 0.49 0.727% * 2.8280% (0.18 0.02 0.02) = 0.174% HN GLU- 101 - HB3 GLU- 36 18.72 +/- 3.28 0.108% * 11.4426% (0.73 0.02 0.02) = 0.105% HN MET 102 - HB3 GLU- 36 20.29 +/- 3.89 0.093% * 3.1815% (0.20 0.02 0.02) = 0.025% HN GLN 56 - HB3 GLU- 36 23.27 +/- 0.42 0.017% * 14.0071% (0.89 0.02 0.02) = 0.020% HN GLU- 3 - HB3 GLU- 36 22.93 +/- 0.94 0.019% * 8.0904% (0.51 0.02 0.02) = 0.013% HN ASP- 105 - HB3 GLU- 36 27.11 +/- 5.66 0.021% * 6.4067% (0.41 0.02 0.02) = 0.011% HN ASP- 112 - HB3 GLU- 36 44.73 +/- 9.36 0.001% * 11.4426% (0.73 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.389, support = 7.2, residual support = 64.9: HN LEU 37 - HG2 GLU- 36 2.44 +/- 0.29 93.634% * 23.4731% (0.27 7.25 49.41) = 82.127% kept HN GLU- 36 - HG2 GLU- 36 3.90 +/- 0.17 6.262% * 76.3764% (0.93 6.94 135.91) = 17.872% kept HN SER 45 - HG2 GLU- 36 7.86 +/- 0.36 0.103% * 0.1506% (0.63 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.653, support = 6.34, residual support = 99.8: HN GLU- 36 - HG3 GLU- 36 4.39 +/- 0.45 28.621% * 76.6801% (0.93 6.27 135.91) = 58.252% kept HN LEU 37 - HG3 GLU- 36 3.81 +/- 0.50 67.908% * 23.1526% (0.27 6.44 49.41) = 41.732% kept HN SER 45 - HG3 GLU- 36 6.56 +/- 0.53 3.471% * 0.1673% (0.63 0.02 0.02) = 0.015% Distance limit 3.82 A violated in 0 structures by 0.02 A, kept. Peak 1835 (7.80, 4.17, 57.08 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 7.26, residual support = 192.6: O HN LEU 37 - HA LEU 37 2.81 +/- 0.04 97.935% * 98.6265% (0.81 7.26 192.60) = 99.998% kept HN GLU- 36 - HA LEU 37 5.38 +/- 0.06 1.988% * 0.0869% (0.26 0.02 49.41) = 0.002% HN SER 45 - HA LEU 37 10.10 +/- 0.24 0.046% * 0.1821% (0.54 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 89 13.25 +/- 1.42 0.011% * 0.2106% (0.62 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 98 14.75 +/- 3.01 0.014% * 0.1614% (0.48 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 98 18.89 +/- 2.04 0.002% * 0.2407% (0.71 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 89 19.00 +/- 0.79 0.001% * 0.3142% (0.93 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 98 17.32 +/- 1.96 0.003% * 0.0770% (0.23 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 89 17.16 +/- 0.84 0.002% * 0.1005% (0.30 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1836 (7.34, 4.17, 57.08 ppm): 15 chemical-shift based assignments, quality = 0.816, support = 7.32, residual support = 107.7: O HN VAL 38 - HA LEU 37 3.59 +/- 0.02 80.971% * 75.7456% (0.82 7.65 114.87) = 93.734% kept HN THR 41 - HA LEU 37 4.73 +/- 0.50 18.187% * 22.5358% (0.79 2.36 0.15) = 6.264% kept HD22 ASN 12 - HA GLU- 89 8.48 +/- 0.49 0.514% * 0.1323% (0.55 0.02 5.89) = 0.001% QE PHE 16 - HA LEU 37 10.31 +/- 0.98 0.173% * 0.1063% (0.44 0.02 0.02) = 0.000% HN THR 14 - HA LEU 37 12.00 +/- 0.39 0.059% * 0.0830% (0.34 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 37 13.62 +/- 1.30 0.032% * 0.1144% (0.47 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 89 15.25 +/- 0.89 0.015% * 0.2210% (0.91 0.02 0.02) = 0.000% HN THR 14 - HA GLU- 89 13.47 +/- 0.47 0.030% * 0.0960% (0.40 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 89 18.56 +/- 0.67 0.004% * 0.2290% (0.95 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 89 17.43 +/- 1.23 0.007% * 0.1229% (0.51 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 98 20.48 +/- 2.62 0.003% * 0.1693% (0.70 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 98 21.00 +/- 2.01 0.003% * 0.1754% (0.72 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 98 24.70 +/- 2.20 0.001% * 0.1013% (0.42 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 98 26.83 +/- 1.88 0.001% * 0.0942% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA GLU- 98 27.76 +/- 2.33 0.000% * 0.0736% (0.30 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 9.79, residual support = 114.9: HN VAL 38 - HB2 LEU 37 3.74 +/- 0.52 96.654% * 99.4793% (0.80 9.79 114.87) = 99.994% kept HN THR 41 - HB2 LEU 37 6.96 +/- 0.43 3.076% * 0.1641% (0.65 0.02 0.15) = 0.005% QE PHE 16 - HB2 LEU 37 11.00 +/- 1.00 0.194% * 0.1488% (0.59 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 37 15.20 +/- 1.20 0.027% * 0.1566% (0.62 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 37 13.54 +/- 0.54 0.049% * 0.0511% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 8.56, residual support = 192.6: O HN LEU 37 - HB2 LEU 37 2.64 +/- 0.33 98.551% * 99.5573% (0.73 8.56 192.60) = 99.997% kept HN GLU- 36 - HB2 LEU 37 5.39 +/- 0.32 1.431% * 0.1884% (0.59 0.02 49.41) = 0.003% HN SER 45 - HB2 LEU 37 11.28 +/- 0.56 0.018% * 0.2543% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 8.64, residual support = 114.9: HN VAL 38 - HB3 LEU 37 3.93 +/- 0.27 95.944% * 99.2461% (0.79 8.64 114.87) = 99.991% kept HN THR 41 - HB3 LEU 37 7.03 +/- 0.49 3.491% * 0.2216% (0.77 0.02 0.15) = 0.008% QE PHE 16 - HB3 LEU 37 10.40 +/- 1.04 0.337% * 0.1233% (0.43 0.02 0.02) = 0.000% HN THR 14 - HB3 LEU 37 13.23 +/- 0.47 0.069% * 0.0963% (0.33 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LEU 37 15.32 +/- 1.24 0.032% * 0.1326% (0.46 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 57 13.27 +/- 1.81 0.097% * 0.0297% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 57 17.09 +/- 0.66 0.015% * 0.0216% (0.07 0.02 0.02) = 0.000% QE PHE 16 - HB2 LEU 57 18.92 +/- 1.13 0.009% * 0.0276% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB2 LEU 57 21.47 +/- 0.58 0.004% * 0.0515% (0.18 0.02 0.02) = 0.000% HN THR 41 - HB2 LEU 57 21.58 +/- 0.67 0.004% * 0.0497% (0.17 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.04 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 7.97, residual support = 192.6: O HN LEU 37 - HB3 LEU 37 3.48 +/- 0.09 97.246% * 99.3632% (0.73 7.97 192.60) = 99.994% kept HN GLU- 36 - HB3 LEU 37 6.33 +/- 0.11 2.691% * 0.2020% (0.59 0.02 49.41) = 0.006% HN SER 45 - HB3 LEU 37 12.08 +/- 0.33 0.056% * 0.2726% (0.79 0.02 0.02) = 0.000% HN SER 45 - HB2 LEU 57 20.36 +/- 0.60 0.003% * 0.0611% (0.18 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 20.31 +/- 0.50 0.003% * 0.0453% (0.13 0.02 0.02) = 0.000% HN LEU 37 - HB2 LEU 57 22.60 +/- 0.58 0.001% * 0.0559% (0.16 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 9.98, residual support = 114.9: HN VAL 38 - HG LEU 37 2.91 +/- 0.92 97.763% * 99.5017% (0.97 9.98 114.87) = 99.996% kept HN THR 41 - HG LEU 37 7.36 +/- 0.49 2.102% * 0.1924% (0.94 0.02 0.15) = 0.004% QE PHE 16 - HG LEU 37 10.06 +/- 1.61 0.091% * 0.1070% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HG LEU 37 14.59 +/- 1.11 0.019% * 0.1152% (0.56 0.02 0.02) = 0.000% HN THR 14 - HG LEU 37 12.85 +/- 0.99 0.025% * 0.0836% (0.41 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.03 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.26, residual support = 192.6: HN LEU 37 - HG LEU 37 2.86 +/- 0.56 96.720% * 99.6608% (0.99 8.26 192.60) = 99.996% kept HN GLU- 36 - HG LEU 37 5.10 +/- 0.52 3.253% * 0.1280% (0.52 0.02 49.41) = 0.004% HN SER 45 - HG LEU 37 11.72 +/- 0.81 0.027% * 0.2111% (0.86 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 8.65, residual support = 114.9: HN VAL 38 - QD1 LEU 37 4.12 +/- 0.26 94.761% * 99.2439% (0.53 8.65 114.87) = 99.984% kept HN THR 41 - QD1 LEU 37 7.63 +/- 0.71 4.280% * 0.3275% (0.75 0.02 0.15) = 0.015% QE PHE 16 - QD1 LEU 37 9.45 +/- 0.93 0.756% * 0.0621% (0.14 0.02 0.02) = 0.000% HN THR 14 - QD1 LEU 37 12.36 +/- 0.44 0.133% * 0.2963% (0.68 0.02 0.02) = 0.000% HD22 ASN 12 - QD1 LEU 37 13.94 +/- 0.84 0.070% * 0.0702% (0.16 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 7.78, residual support = 182.6: HN LEU 37 - QD1 LEU 37 3.65 +/- 0.15 92.002% * 53.2046% (0.56 7.98 192.60) = 93.031% kept HN GLU- 36 - QD1 LEU 37 5.51 +/- 0.19 7.867% * 46.6051% (0.75 5.20 49.41) = 6.969% kept HN SER 45 - QD1 LEU 37 10.97 +/- 0.64 0.131% * 0.1903% (0.80 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.0976, support = 9.42, residual support = 114.9: HN VAL 38 - QD2 LEU 37 2.40 +/- 0.58 98.936% * 99.3053% (0.10 9.42 114.87) = 99.997% kept HN THR 41 - QD2 LEU 37 6.12 +/- 0.37 0.983% * 0.3009% (0.14 0.02 0.15) = 0.003% HN THR 14 - QD2 LEU 37 11.07 +/- 0.59 0.017% * 0.2722% (0.13 0.02 0.02) = 0.000% QE PHE 16 - QD2 LEU 37 9.07 +/- 0.95 0.052% * 0.0571% (0.03 0.02 0.02) = 0.000% HD22 ASN 12 - QD2 LEU 37 12.08 +/- 0.71 0.013% * 0.0645% (0.03 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.135, support = 8.05, residual support = 192.6: HN LEU 37 - QD2 LEU 37 1.87 +/- 0.65 96.368% * 99.5297% (0.14 8.05 192.60) = 99.992% kept HN GLU- 36 - QD2 LEU 37 3.22 +/- 0.88 3.613% * 0.2001% (0.11 0.02 49.41) = 0.008% HN SER 45 - QD2 LEU 37 9.06 +/- 0.81 0.019% * 0.2701% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 6.66, residual support = 24.5: HN VAL 39 - QD2 LEU 37 4.30 +/- 0.30 99.657% * 98.8156% (0.10 6.66 24.50) = 99.999% kept HN LEU 28 - QD2 LEU 37 11.83 +/- 0.93 0.266% * 0.2622% (0.09 0.02 0.02) = 0.001% HN MET 102 - QD2 LEU 37 18.73 +/- 3.48 0.036% * 0.4172% (0.15 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 37 20.34 +/- 3.40 0.019% * 0.1777% (0.06 0.02 0.02) = 0.000% HN GLN 56 - QD2 LEU 37 19.58 +/- 0.64 0.012% * 0.1938% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 37 19.77 +/- 0.69 0.011% * 0.1334% (0.05 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 6 structures by 0.14 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.796, support = 6.0, residual support = 192.6: O T HB3 LEU 37 - QD1 LEU 37 2.28 +/- 0.08 98.451% * 98.4263% (0.80 6.00 192.60) = 99.998% kept HD3 LYS+ 34 - QD1 LEU 37 5.57 +/- 0.88 1.109% * 0.1142% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 34 - QD1 LEU 37 6.01 +/- 0.66 0.371% * 0.0931% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD1 LEU 37 8.12 +/- 0.70 0.063% * 0.1629% (0.40 0.02 0.02) = 0.000% T HB VAL 73 - QD1 LEU 37 15.27 +/- 0.63 0.001% * 0.1761% (0.43 0.02 0.02) = 0.000% HB3 GLN 49 - QD1 LEU 37 16.37 +/- 0.52 0.001% * 0.2558% (0.62 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 37 16.74 +/- 0.33 0.001% * 0.2680% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 37 14.27 +/- 0.58 0.002% * 0.0516% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD1 LEU 37 15.29 +/- 0.57 0.001% * 0.0745% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 19.06 +/- 0.53 0.000% * 0.1040% (0.25 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 18.32 +/- 0.65 0.000% * 0.0662% (0.16 0.02 0.02) = 0.000% T HB2 LEU 57 - QD1 LEU 37 21.31 +/- 0.62 0.000% * 0.1142% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 37 39.15 +/- 8.41 0.000% * 0.0931% (0.23 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1849 (1.73, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.618, support = 6.13, residual support = 192.6: O T HG LEU 37 - QD1 LEU 37 2.11 +/- 0.02 70.669% * 53.1041% (0.65 6.02 192.60) = 74.412% kept O T HB2 LEU 37 - QD1 LEU 37 2.48 +/- 0.18 28.188% * 45.7770% (0.53 6.43 192.60) = 25.586% kept HD2 LYS+ 34 - QD1 LEU 37 4.62 +/- 0.77 1.109% * 0.0987% (0.36 0.02 0.02) = 0.002% HD2 LYS+ 33 - QD1 LEU 37 8.07 +/- 0.75 0.030% * 0.1910% (0.70 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 14.37 +/- 1.05 0.001% * 0.0987% (0.36 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 12.26 +/- 0.42 0.002% * 0.0386% (0.14 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 14.17 +/- 0.60 0.001% * 0.0490% (0.18 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 16.38 +/- 0.48 0.000% * 0.0905% (0.33 0.02 0.02) = 0.000% QB LYS+ 92 - QD1 LEU 37 17.96 +/- 0.61 0.000% * 0.1158% (0.43 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 27.60 +/- 7.05 0.000% * 0.0905% (0.33 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 37 27.35 +/- 6.77 0.000% * 0.0436% (0.16 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 47.71 +/- 8.34 0.000% * 0.1512% (0.56 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 50.55 +/- 8.61 0.000% * 0.1512% (0.56 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1850 (1.61, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.818, support = 5.31, residual support = 192.6: O T HB3 LEU 37 - HA LEU 37 2.39 +/- 0.13 99.345% * 94.1078% (0.82 5.31 192.60) = 99.999% kept HB2 ARG+ 47 - HA GLU- 89 6.91 +/- 1.17 0.316% * 0.0645% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 89 7.42 +/- 1.05 0.170% * 0.0930% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 98 11.62 +/- 2.42 0.051% * 0.1558% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 37 9.03 +/- 0.68 0.041% * 0.1233% (0.28 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 89 11.26 +/- 1.16 0.013% * 0.3194% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 37 9.88 +/- 0.71 0.022% * 0.1759% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 37 10.16 +/- 0.26 0.018% * 0.1005% (0.23 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 98 14.83 +/- 2.67 0.004% * 0.2563% (0.59 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 89 12.91 +/- 1.61 0.007% * 0.1425% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 98 16.05 +/- 1.82 0.002% * 0.1092% (0.25 0.02 0.02) = 0.000% HB3 GLN 49 - HA LEU 37 18.38 +/- 0.59 0.001% * 0.2762% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 16.60 +/- 1.10 0.001% * 0.1299% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 14.39 +/- 0.58 0.002% * 0.0558% (0.13 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 19.66 +/- 0.76 0.000% * 0.3346% (0.77 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 15.86 +/- 0.57 0.001% * 0.0804% (0.19 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 98 21.33 +/- 2.04 0.000% * 0.3138% (0.72 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 89 21.58 +/- 0.72 0.000% * 0.4096% (0.95 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 17.06 +/- 1.02 0.001% * 0.0827% (0.19 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 20.74 +/- 0.36 0.000% * 0.2893% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 98 18.08 +/- 1.98 0.001% * 0.0890% (0.21 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 19.75 +/- 0.38 0.000% * 0.1901% (0.44 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 98 20.87 +/- 2.73 0.000% * 0.1684% (0.39 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 98 18.83 +/- 2.14 0.001% * 0.0713% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 89 20.99 +/- 1.17 0.000% * 0.2034% (0.47 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 21.61 +/- 0.93 0.000% * 0.2199% (0.51 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 98 23.61 +/- 1.85 0.000% * 0.2446% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 21.79 +/- 0.84 0.000% * 0.1425% (0.33 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 98 20.10 +/- 2.07 0.000% * 0.0494% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 22.47 +/- 0.83 0.000% * 0.1162% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 22.65 +/- 0.33 0.000% * 0.1123% (0.26 0.02 0.02) = 0.000% T HB2 LEU 57 - HA LEU 37 24.23 +/- 0.58 0.000% * 0.1233% (0.28 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 22.12 +/- 0.61 0.000% * 0.0715% (0.17 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 98 23.48 +/- 2.19 0.000% * 0.0633% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 98 25.71 +/- 1.97 0.000% * 0.0995% (0.23 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 98 28.40 +/- 1.77 0.000% * 0.1092% (0.25 0.02 0.02) = 0.000% T QB ARG+ 115 - HA LEU 37 47.96 +/-10.51 0.000% * 0.1005% (0.23 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 98 43.86 +/- 5.04 0.000% * 0.0890% (0.21 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 57.34 +/-10.97 0.000% * 0.1162% (0.27 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.75, 4.17, 57.08 ppm): 27 chemical-shift based assignments, quality = 0.795, support = 5.63, residual support = 192.6: O T HB2 LEU 37 - HA LEU 37 2.55 +/- 0.24 85.131% * 79.0729% (0.82 5.63 192.60) = 96.607% kept O T HG LEU 37 - HA LEU 37 3.62 +/- 0.31 14.694% * 16.0872% (0.17 5.67 192.60) = 3.392% kept HD2 LYS+ 34 - HA LEU 37 8.35 +/- 0.64 0.081% * 0.2843% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA LEU 37 9.64 +/- 0.95 0.039% * 0.0715% (0.21 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 98 11.97 +/- 2.36 0.034% * 0.0634% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 98 13.46 +/- 2.32 0.007% * 0.1942% (0.56 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 89 15.80 +/- 1.00 0.002% * 0.2770% (0.81 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 37 15.63 +/- 0.31 0.002% * 0.2192% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 98 16.97 +/- 1.93 0.001% * 0.2518% (0.73 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 17.29 +/- 0.62 0.001% * 0.2535% (0.74 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 37 17.10 +/- 0.35 0.001% * 0.2395% (0.70 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 98 18.32 +/- 2.54 0.001% * 0.2490% (0.72 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 19.54 +/- 0.82 0.000% * 0.3251% (0.95 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 98 20.20 +/- 2.28 0.000% * 0.2490% (0.72 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 14.83 +/- 0.87 0.002% * 0.0449% (0.13 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 20.33 +/- 0.35 0.000% * 0.2811% (0.82 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 89 21.22 +/- 0.79 0.000% * 0.3251% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 89 22.25 +/- 0.95 0.000% * 0.3287% (0.96 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 37 33.80 +/- 8.45 0.000% * 0.2296% (0.67 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 98 17.02 +/- 1.73 0.001% * 0.0344% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 20.14 +/- 1.27 0.000% * 0.0827% (0.24 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 17.69 +/- 0.35 0.001% * 0.0388% (0.11 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 98 25.01 +/- 1.64 0.000% * 0.2122% (0.62 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 98 20.62 +/- 2.01 0.000% * 0.0503% (0.15 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 89 20.90 +/- 0.89 0.000% * 0.0656% (0.19 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 98 28.09 +/- 2.57 0.000% * 0.2034% (0.59 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 43.63 +/- 7.91 0.000% * 0.2656% (0.77 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1852 (2.16, 4.17, 57.08 ppm): 30 chemical-shift based assignments, quality = 0.347, support = 2.27, residual support = 9.37: O QG GLU- 98 - HA GLU- 98 2.23 +/- 0.37 75.770% * 15.2372% (0.36 2.17 7.81) = 81.523% kept O QG GLU- 89 - HA GLU- 89 2.78 +/- 0.35 22.811% * 9.7263% (0.21 2.32 10.36) = 15.667% kept T HB2 GLU- 36 - HA LEU 37 5.13 +/- 0.24 0.556% * 71.3582% (0.72 5.04 49.41) = 2.803% kept QG GLU- 101 - HA GLU- 98 6.88 +/- 1.62 0.853% * 0.1188% (0.30 0.02 0.02) = 0.007% HB ILE 48 - HA GLU- 89 12.94 +/- 0.90 0.002% * 0.3740% (0.96 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 37 14.81 +/- 0.29 0.001% * 0.3234% (0.83 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 98 16.39 +/- 2.26 0.001% * 0.2507% (0.64 0.02 0.02) = 0.000% T HB2 GLU- 36 - HA GLU- 89 17.24 +/- 1.17 0.000% * 0.3273% (0.84 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 98 17.13 +/- 1.54 0.000% * 0.2865% (0.73 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 37 18.17 +/- 2.29 0.000% * 0.1588% (0.41 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 37 15.48 +/- 0.72 0.001% * 0.0726% (0.19 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 37 16.59 +/- 0.97 0.001% * 0.1007% (0.26 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 16.45 +/- 0.38 0.001% * 0.0726% (0.19 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 37 19.96 +/- 3.47 0.000% * 0.1341% (0.34 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 98 17.61 +/- 3.14 0.001% * 0.0644% (0.16 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 98 18.43 +/- 3.01 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 18.00 +/- 0.42 0.000% * 0.0726% (0.19 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 89 22.35 +/- 2.40 0.000% * 0.1837% (0.47 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 98 20.00 +/- 3.20 0.000% * 0.0892% (0.23 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 19.62 +/- 0.39 0.000% * 0.1007% (0.26 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 89 26.18 +/- 3.24 0.000% * 0.1551% (0.40 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 23.68 +/- 1.10 0.000% * 0.1165% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 98 22.21 +/- 2.13 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 22.76 +/- 1.28 0.000% * 0.0840% (0.21 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 24.78 +/- 0.98 0.000% * 0.1165% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 25.12 +/- 0.93 0.000% * 0.0840% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 98 25.57 +/- 4.22 0.000% * 0.0506% (0.13 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 25.25 +/- 1.09 0.000% * 0.0571% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 98 30.49 +/- 2.25 0.000% * 0.0892% (0.23 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 31.04 +/- 1.13 0.000% * 0.0661% (0.17 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1853 (1.72, 3.88, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.723, support = 5.66, residual support = 114.9: HG LEU 37 - HA VAL 38 4.37 +/- 1.22 69.745% * 70.7342% (0.80 5.48 114.87) = 86.179% kept HB2 LEU 37 - HA VAL 38 5.25 +/- 0.69 29.051% * 27.2309% (0.25 6.82 114.87) = 13.819% kept QB LYS+ 92 - HB3 SER 45 10.10 +/- 1.41 0.439% * 0.0697% (0.22 0.02 0.02) = 0.001% T HD2 LYS+ 34 - HA VAL 38 9.43 +/- 0.67 0.424% * 0.0453% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 33 - HA VAL 38 12.74 +/- 0.81 0.069% * 0.2583% (0.80 0.02 0.02) = 0.000% T HD2 LYS+ 33 - HB3 SER 45 11.46 +/- 1.14 0.142% * 0.0802% (0.25 0.02 0.02) = 0.000% HG LEU 37 - HB3 SER 45 14.26 +/- 0.76 0.040% * 0.0802% (0.25 0.02 0.02) = 0.000% HB VAL 4 - HA VAL 38 18.86 +/- 0.57 0.007% * 0.2073% (0.64 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 SER 45 13.84 +/- 0.64 0.041% * 0.0248% (0.08 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 38 20.52 +/- 0.68 0.004% * 0.2245% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 34 - HB3 SER 45 15.45 +/- 0.82 0.023% * 0.0141% (0.04 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 38 36.76 +/- 9.01 0.001% * 0.1978% (0.61 0.02 0.02) = 0.000% T HB3 LEU 71 - HA VAL 38 19.71 +/- 0.37 0.005% * 0.0399% (0.12 0.02 0.02) = 0.000% T HB3 LEU 71 - HB3 SER 45 18.84 +/- 0.30 0.007% * 0.0124% (0.04 0.02 0.02) = 0.000% QD LYS+ 109 - HB3 SER 45 36.29 +/- 8.43 0.001% * 0.0614% (0.19 0.02 0.02) = 0.000% HB VAL 4 - HB3 SER 45 26.75 +/- 0.76 0.001% * 0.0643% (0.20 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 38 60.17 +/-11.56 0.000% * 0.2498% (0.77 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 38 63.51 +/-11.95 0.000% * 0.2498% (0.77 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 SER 45 60.94 +/-10.37 0.000% * 0.0775% (0.24 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 SER 45 64.40 +/-10.57 0.000% * 0.0775% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.05 A, kept. Peak 1854 (1.73, 0.86, 23.43 ppm): 13 chemical-shift based assignments, quality = 0.11, support = 5.99, residual support = 192.6: O T HG LEU 37 - QD2 LEU 37 2.11 +/- 0.02 63.651% * 48.3194% (0.11 5.90 192.60) = 64.478% kept O T HB2 LEU 37 - QD2 LEU 37 2.39 +/- 0.28 33.501% * 50.5656% (0.11 6.17 192.60) = 35.514% kept HD2 LYS+ 34 - QD2 LEU 37 3.90 +/- 0.96 2.755% * 0.1187% (0.08 0.02 0.02) = 0.007% HD2 LYS+ 33 - QD2 LEU 37 6.76 +/- 1.13 0.087% * 0.1807% (0.12 0.02 0.02) = 0.000% T QD1 LEU 71 - QD2 LEU 37 10.96 +/- 0.70 0.003% * 0.0502% (0.03 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 12.91 +/- 0.50 0.001% * 0.0627% (0.04 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 14.10 +/- 0.83 0.001% * 0.0847% (0.06 0.02 0.02) = 0.000% T HB3 LEU 71 - QD2 LEU 37 14.68 +/- 0.82 0.001% * 0.1098% (0.07 0.02 0.02) = 0.000% QB LYS+ 92 - QD2 LEU 37 16.11 +/- 0.92 0.000% * 0.1012% (0.07 0.02 0.02) = 0.000% QD LYS+ 109 - QD2 LEU 37 27.97 +/- 6.72 0.000% * 0.0770% (0.05 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 37 27.75 +/- 6.45 0.000% * 0.0563% (0.04 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 48.27 +/- 8.07 0.000% * 0.1369% (0.09 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 51.13 +/- 8.39 0.000% * 0.1369% (0.09 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1855 (4.23, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.162, support = 0.0183, residual support = 0.185: HA LYS+ 99 - QG1 VAL 97 5.50 +/- 0.89 71.714% * 0.4440% (0.03 0.02 0.36) = 49.312% kept HA GLU- 94 - QG1 VAL 97 8.13 +/- 1.63 17.466% * 0.6407% (0.04 0.02 0.02) = 17.329% kept HB THR 85 - QG2 VAL 38 11.92 +/- 1.18 0.840% * 11.4006% (0.77 0.02 0.02) = 14.833% kept HA GLU- 101 - QG1 VAL 97 8.82 +/- 0.85 4.750% * 0.9369% (0.06 0.02 0.02) = 6.892% kept HA MET 26 - QG2 VAL 38 14.42 +/- 0.38 0.228% * 9.2104% (0.62 0.02 0.02) = 3.258% kept HA LYS+ 92 - QG1 VAL 97 12.37 +/- 2.47 2.154% * 0.4440% (0.03 0.02 0.02) = 1.481% HA MET 26 - QG1 VAL 97 12.90 +/- 2.45 1.239% * 0.6407% (0.04 0.02 0.02) = 1.229% HA GLU- 3 - QG2 VAL 38 18.36 +/- 0.42 0.054% * 13.9557% (0.95 0.02 0.02) = 1.172% HB THR 85 - QG1 VAL 97 14.64 +/- 3.33 0.889% * 0.7930% (0.05 0.02 0.02) = 1.092% HA LYS+ 92 - QG2 VAL 38 16.77 +/- 0.66 0.088% * 6.3832% (0.43 0.02 0.02) = 0.871% HA GLU- 94 - QG2 VAL 38 18.24 +/- 1.00 0.058% * 9.2104% (0.62 0.02 0.02) = 0.834% HA LEU 71 - QG2 VAL 38 16.83 +/- 0.43 0.092% * 3.9586% (0.27 0.02 0.02) = 0.563% HA GLU- 101 - QG2 VAL 38 22.56 +/- 2.73 0.018% * 13.4682% (0.91 0.02 0.02) = 0.379% HA LYS+ 99 - QG2 VAL 38 20.64 +/- 2.55 0.033% * 6.3832% (0.43 0.02 0.02) = 0.323% HB THR 2 - QG2 VAL 38 20.98 +/- 0.44 0.024% * 6.3832% (0.43 0.02 0.02) = 0.239% HA LEU 71 - QG1 VAL 97 14.33 +/- 1.47 0.304% * 0.2754% (0.02 0.02 0.02) = 0.130% HA GLU- 3 - QG1 VAL 97 21.78 +/- 2.41 0.027% * 0.9708% (0.07 0.02 0.02) = 0.041% HB THR 2 - QG1 VAL 97 22.75 +/- 2.69 0.020% * 0.4440% (0.03 0.02 0.02) = 0.013% HA ALA 116 - QG2 VAL 38 50.62 +/-10.60 0.000% * 13.1430% (0.89 0.02 0.02) = 0.008% HA ALA 116 - QG1 VAL 97 45.38 +/- 5.71 0.001% * 0.9143% (0.06 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 17 structures by 1.27 A, eliminated. Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 8.41, residual support = 121.1: O HN VAL 38 - HA VAL 38 2.81 +/- 0.02 97.715% * 99.1355% (0.79 8.42 121.11) = 99.996% kept QE PHE 16 - HA VAL 38 6.22 +/- 0.90 1.384% * 0.1726% (0.58 0.02 0.02) = 0.002% HN THR 41 - HA VAL 38 6.63 +/- 0.19 0.578% * 0.1903% (0.64 0.02 0.02) = 0.001% HN THR 41 - HB3 SER 45 8.37 +/- 0.63 0.158% * 0.0591% (0.20 0.02 6.05) = 0.000% HN THR 14 - HA VAL 38 9.08 +/- 0.37 0.089% * 0.0593% (0.20 0.02 0.02) = 0.000% HD22 ASN 12 - HA VAL 38 12.06 +/- 1.07 0.018% * 0.1817% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 SER 45 10.77 +/- 0.97 0.037% * 0.0564% (0.19 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 12.81 +/- 0.46 0.011% * 0.0731% (0.25 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 16.43 +/- 1.33 0.003% * 0.0536% (0.18 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 13.99 +/- 0.81 0.007% * 0.0184% (0.06 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1857 (7.79, 3.88, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 6.37, residual support = 74.9: O HN SER 45 - HB3 SER 45 3.63 +/- 0.10 87.092% * 20.9005% (0.24 6.05 56.75) = 68.699% kept HN LEU 37 - HA VAL 38 5.17 +/- 0.08 10.546% * 78.6086% (0.76 7.07 114.87) = 31.288% kept HN GLU- 36 - HA VAL 38 6.78 +/- 0.11 2.085% * 0.1521% (0.52 0.02 16.98) = 0.012% HN SER 45 - HA VAL 38 12.73 +/- 0.19 0.047% * 0.2225% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - HB3 SER 45 10.46 +/- 0.42 0.156% * 0.0472% (0.16 0.02 0.02) = 0.000% HN LEU 37 - HB3 SER 45 11.87 +/- 0.45 0.073% * 0.0691% (0.24 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1858 (8.31, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 7.95, residual support = 70.9: O HN VAL 39 - HA VAL 38 3.60 +/- 0.01 98.479% * 98.7014% (0.72 7.95 70.89) = 100.000% kept HN ASP- 83 - HB3 SER 45 7.58 +/- 0.46 1.205% * 0.0191% (0.06 0.02 0.02) = 0.000% HN VAL 39 - HB3 SER 45 10.96 +/- 0.51 0.129% * 0.0771% (0.22 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 10.99 +/- 0.81 0.135% * 0.0616% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.54 +/- 0.20 0.007% * 0.2312% (0.67 0.02 0.02) = 0.000% HN LEU 28 - HB3 SER 45 16.45 +/- 0.51 0.011% * 0.0718% (0.21 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 45 22.19 +/- 5.44 0.009% * 0.0688% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 21.95 +/- 0.55 0.002% * 0.1901% (0.55 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 20.49 +/- 4.79 0.013% * 0.0191% (0.06 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 27.07 +/- 3.95 0.001% * 0.2217% (0.64 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 22.05 +/- 0.57 0.002% * 0.0427% (0.12 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 23.98 +/- 0.33 0.001% * 0.0590% (0.17 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 24.80 +/- 5.56 0.003% * 0.0191% (0.06 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 25.74 +/- 3.38 0.001% * 0.0616% (0.18 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 28.92 +/- 4.06 0.001% * 0.0616% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 47.81 +/-11.79 0.000% * 0.0616% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 25.53 +/- 0.36 0.001% * 0.0133% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 48.13 +/-10.11 0.000% * 0.0191% (0.06 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.804, support = 3.68, residual support = 33.4: HA LEU 35 - HB VAL 38 2.17 +/- 0.18 99.381% * 97.6157% (0.80 3.68 33.40) = 100.000% kept HA GLU- 94 - HB VAL 97 8.20 +/- 1.87 0.579% * 0.0338% (0.05 0.02 0.02) = 0.000% HB THR 62 - HB VAL 97 11.78 +/- 1.89 0.013% * 0.1150% (0.17 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 97 10.29 +/- 2.03 0.022% * 0.0271% (0.04 0.02 0.02) = 0.000% HB THR 62 - HB VAL 38 17.48 +/- 0.84 0.000% * 0.5025% (0.76 0.02 0.02) = 0.000% HA MET 26 - HB VAL 38 15.63 +/- 0.42 0.001% * 0.1477% (0.22 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 38 16.06 +/- 0.30 0.001% * 0.1183% (0.18 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 38 19.22 +/- 0.37 0.000% * 0.3437% (0.52 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 97 16.08 +/- 1.21 0.001% * 0.0786% (0.12 0.02 0.02) = 0.000% HA MET 26 - HB VAL 97 15.10 +/- 2.35 0.001% * 0.0338% (0.05 0.02 0.02) = 0.000% HA LEU 35 - HB VAL 97 19.48 +/- 2.22 0.000% * 0.1213% (0.18 0.02 0.02) = 0.000% HA GLU- 94 - HB VAL 38 20.35 +/- 1.00 0.000% * 0.1477% (0.22 0.02 0.02) = 0.000% HA THR 111 - HB VAL 38 46.30 +/-10.59 0.000% * 0.3437% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 38 41.44 +/- 9.30 0.000% * 0.2382% (0.36 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 35.78 +/- 3.18 0.000% * 0.0545% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 41.48 +/- 4.75 0.000% * 0.0786% (0.12 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.24, residual support = 121.1: O HN VAL 38 - HB VAL 38 2.24 +/- 0.14 99.659% * 99.0915% (0.78 7.24 121.11) = 99.999% kept HN THR 41 - HB VAL 38 6.66 +/- 0.25 0.162% * 0.2738% (0.78 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 38 7.25 +/- 0.88 0.139% * 0.1381% (0.39 0.02 0.02) = 0.000% HN THR 14 - HB VAL 38 9.01 +/- 0.54 0.029% * 0.1272% (0.36 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 38 10.77 +/- 0.92 0.011% * 0.1493% (0.42 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 20.12 +/- 2.63 0.000% * 0.0626% (0.18 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 20.67 +/- 2.34 0.000% * 0.0626% (0.18 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 23.14 +/- 2.38 0.000% * 0.0341% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 26.19 +/- 2.01 0.000% * 0.0316% (0.09 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 26.61 +/- 2.49 0.000% * 0.0291% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.723, support = 7.15, residual support = 70.9: HN VAL 39 - HB VAL 38 2.82 +/- 0.17 99.848% * 98.6641% (0.72 7.15 70.89) = 100.000% kept HN ASP- 83 - HB VAL 38 9.85 +/- 0.83 0.065% * 0.0685% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 97 11.82 +/- 1.66 0.034% * 0.0588% (0.15 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 38 14.79 +/- 0.19 0.005% * 0.2569% (0.67 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 97 11.96 +/- 1.55 0.031% * 0.0157% (0.04 0.02 0.02) = 0.000% HN MET 102 - HB VAL 97 13.91 +/- 1.15 0.009% * 0.0563% (0.15 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 38 19.71 +/- 0.59 0.001% * 0.2113% (0.55 0.02 0.02) = 0.000% HN MET 102 - HB VAL 38 26.00 +/- 3.70 0.000% * 0.2463% (0.65 0.02 0.02) = 0.000% HN VAL 39 - HB VAL 97 20.67 +/- 2.45 0.001% * 0.0631% (0.17 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 17.20 +/- 1.56 0.003% * 0.0157% (0.04 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 38 19.94 +/- 0.57 0.001% * 0.0475% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 38 24.54 +/- 3.17 0.000% * 0.0685% (0.18 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 21.19 +/- 2.67 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% HN SER 103 - HB VAL 38 28.06 +/- 3.76 0.000% * 0.0685% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 28.80 +/- 1.61 0.000% * 0.0483% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 48.01 +/-11.02 0.000% * 0.0685% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 30.15 +/- 1.59 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 43.48 +/- 5.31 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.918, support = 7.05, residual support = 117.6: HN VAL 38 - QG2 VAL 38 3.59 +/- 0.19 60.658% * 94.4759% (0.93 7.24 121.11) = 97.122% kept QE PHE 16 - QG2 VAL 38 4.18 +/- 0.81 34.215% * 4.9359% (0.47 0.75 0.02) = 2.862% kept HN THR 41 - QG2 VAL 38 6.27 +/- 0.35 2.128% * 0.2610% (0.93 0.02 0.02) = 0.009% HN THR 14 - QG2 VAL 38 6.09 +/- 0.30 2.560% * 0.1212% (0.43 0.02 0.02) = 0.005% HD22 ASN 12 - QG2 VAL 38 8.35 +/- 0.63 0.413% * 0.1423% (0.51 0.02 0.02) = 0.001% HN THR 41 - QG1 VAL 97 17.02 +/- 2.69 0.011% * 0.0182% (0.06 0.02 0.02) = 0.000% HN VAL 38 - QG1 VAL 97 17.47 +/- 2.29 0.007% * 0.0182% (0.06 0.02 0.02) = 0.000% HD22 ASN 12 - QG1 VAL 97 19.88 +/- 2.43 0.004% * 0.0099% (0.04 0.02 0.02) = 0.000% QE PHE 16 - QG1 VAL 97 22.15 +/- 2.12 0.001% * 0.0092% (0.03 0.02 0.02) = 0.000% HN THR 14 - QG1 VAL 97 22.66 +/- 2.52 0.001% * 0.0084% (0.03 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1863 (7.84, 0.89, 62.90 ppm): 4 chemical-shift based assignments, quality = 0.0487, support = 3.57, residual support = 38.1: HN VAL 97 - QG1 VAL 97 3.07 +/- 0.28 99.992% * 84.2462% (0.05 3.57 38.08) = 99.999% kept HN GLY 53 - QG2 VAL 38 16.46 +/- 0.43 0.005% * 8.3830% (0.87 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 38 18.49 +/- 1.37 0.002% * 6.7876% (0.70 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 23.78 +/- 1.57 0.001% * 0.5831% (0.06 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1864 (8.32, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 7.54, residual support = 70.9: HN VAL 39 - QG2 VAL 38 3.21 +/- 0.45 98.667% * 98.7538% (0.97 7.54 70.89) = 99.999% kept HN ASP- 83 - QG2 VAL 38 8.04 +/- 0.64 0.521% * 0.1174% (0.43 0.02 0.02) = 0.001% HN LEU 28 - QG2 VAL 38 13.65 +/- 0.29 0.020% * 0.2595% (0.96 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 97 8.83 +/- 1.36 0.448% * 0.0082% (0.03 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 97 10.63 +/- 1.70 0.142% * 0.0181% (0.07 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 38 15.66 +/- 0.42 0.009% * 0.2417% (0.89 0.02 0.02) = 0.000% HN ASN 88 - QG2 VAL 38 12.70 +/- 0.53 0.032% * 0.0459% (0.17 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 97 10.34 +/- 0.84 0.121% * 0.0096% (0.04 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 38 18.26 +/- 0.54 0.004% * 0.0653% (0.24 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 38 23.45 +/- 3.09 0.001% * 0.1378% (0.51 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 38 22.26 +/- 2.73 0.001% * 0.1174% (0.43 0.02 0.02) = 0.000% HN VAL 39 - QG1 VAL 97 17.54 +/- 2.41 0.008% * 0.0182% (0.07 0.02 0.02) = 0.000% HN ASP- 83 - QG1 VAL 97 18.21 +/- 2.73 0.009% * 0.0082% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 38 41.21 +/- 9.80 0.000% * 0.1174% (0.43 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 38 28.28 +/- 5.16 0.001% * 0.0459% (0.17 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 97 18.87 +/- 3.13 0.009% * 0.0032% (0.01 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 97 18.27 +/- 1.42 0.004% * 0.0032% (0.01 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 97 24.87 +/- 1.60 0.001% * 0.0168% (0.06 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 97 21.38 +/- 2.55 0.002% * 0.0045% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 97 35.12 +/- 4.29 0.000% * 0.0082% (0.03 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.882, support = 0.0197, residual support = 69.9: HN VAL 39 - QG1 VAL 38 4.04 +/- 0.12 97.216% * 8.0463% (0.89 0.02 70.89) = 98.608% kept HN LEU 28 - QG2 THR 62 8.27 +/- 0.38 1.379% * 5.1591% (0.57 0.02 19.21) = 0.897% HN ASP- 83 - QG1 VAL 38 10.09 +/- 0.66 0.433% * 1.9975% (0.22 0.02 0.02) = 0.109% HN LEU 28 - QG1 VAL 38 13.04 +/- 0.42 0.086% * 7.4939% (0.83 0.02 0.02) = 0.081% HN MET 102 - QG2 THR 106 13.67 +/- 1.17 0.079% * 6.6465% (0.74 0.02 0.02) = 0.066% HN SER 103 - QG2 THR 106 11.33 +/- 1.01 0.248% * 1.8480% (0.21 0.02 0.02) = 0.058% HN VAL 39 - QG2 THR 62 13.88 +/- 0.51 0.061% * 5.5393% (0.62 0.02 0.02) = 0.042% HN ASP- 83 - QG2 THR 62 11.37 +/- 0.57 0.206% * 1.3751% (0.15 0.02 0.02) = 0.036% HN GLN 56 - QG2 THR 62 13.73 +/- 0.14 0.064% * 4.2427% (0.47 0.02 0.02) = 0.034% HN ASP- 112 - QG2 THR 106 13.83 +/- 1.68 0.083% * 1.8480% (0.21 0.02 0.02) = 0.019% HN GLN 56 - QG1 VAL 38 17.04 +/- 0.45 0.018% * 6.1629% (0.69 0.02 0.02) = 0.014% HN GLU- 101 - QG2 THR 106 15.99 +/- 1.33 0.029% * 1.8480% (0.21 0.02 0.02) = 0.007% HN MET 102 - QG1 VAL 38 22.25 +/- 3.24 0.006% * 7.1841% (0.80 0.02 0.02) = 0.005% HN VAL 39 - QG2 THR 106 29.59 +/- 7.02 0.005% * 7.4442% (0.83 0.02 0.02) = 0.004% HN ASP- 55 - QG2 THR 62 15.31 +/- 0.13 0.033% * 0.9530% (0.11 0.02 0.02) = 0.004% HN MET 102 - QG2 THR 62 20.71 +/- 1.87 0.006% * 4.9458% (0.55 0.02 0.02) = 0.004% HN ASP- 55 - QG1 VAL 38 16.99 +/- 0.49 0.018% * 1.3843% (0.15 0.02 0.02) = 0.003% HN LEU 28 - QG2 THR 106 27.95 +/- 4.94 0.003% * 6.9332% (0.77 0.02 0.02) = 0.002% HN GLU- 101 - QG2 THR 62 19.14 +/- 1.49 0.010% * 1.3751% (0.15 0.02 0.02) = 0.002% HN GLU- 101 - QG1 VAL 38 21.11 +/- 2.73 0.007% * 1.9975% (0.22 0.02 0.02) = 0.002% HN SER 103 - QG1 VAL 38 23.84 +/- 3.31 0.004% * 1.9975% (0.22 0.02 0.02) = 0.001% HN ASP- 83 - QG2 THR 106 32.61 +/- 7.47 0.003% * 1.8480% (0.21 0.02 0.02) = 0.001% HN SER 103 - QG2 THR 62 23.25 +/- 2.04 0.003% * 1.3751% (0.15 0.02 0.02) = 0.001% HN ASP- 112 - QG1 VAL 38 39.80 +/- 9.47 0.001% * 1.9975% (0.22 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 106 41.01 +/- 6.02 0.000% * 5.7017% (0.63 0.02 0.02) = 0.000% HN ASP- 55 - QG2 THR 106 41.48 +/- 6.28 0.000% * 1.2807% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 62 43.22 +/- 6.65 0.000% * 1.3751% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 17 structures by 0.41 A, eliminated. Peak unassigned. Peak 1866 (8.03, 1.00, 63.22 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 0.0196, residual support = 5.61: HN LYS+ 92 - QG2 THR 62 5.17 +/- 1.30 31.797% * 7.6962% (0.62 0.02 0.02) = 58.431% kept HN LYS+ 109 - QG2 THR 106 5.23 +/- 1.86 47.476% * 2.0197% (0.16 0.02 0.02) = 22.896% kept HN LEU 35 - QG1 VAL 38 4.95 +/- 0.41 18.220% * 3.8474% (0.31 0.02 33.40) = 16.738% kept HN PHE 91 - QG2 THR 62 7.33 +/- 0.96 2.060% * 2.1398% (0.17 0.02 0.02) = 1.053% HN ASP- 44 - QG1 VAL 38 10.76 +/- 0.44 0.157% * 12.3549% (0.99 0.02 0.02) = 0.462% HN ASP- 44 - QG2 THR 62 11.09 +/- 0.69 0.147% * 8.5056% (0.68 0.02 0.02) = 0.298% HN LEU 35 - QG2 THR 62 11.58 +/- 0.51 0.102% * 2.6487% (0.21 0.02 0.02) = 0.065% HN LYS+ 92 - QG1 VAL 38 17.58 +/- 0.98 0.008% * 11.1792% (0.89 0.02 0.02) = 0.021% HN PHE 91 - QG1 VAL 38 15.80 +/- 0.45 0.016% * 3.1082% (0.25 0.02 0.02) = 0.012% HN ASP- 44 - QG2 THR 106 25.90 +/- 6.12 0.004% * 11.4304% (0.91 0.02 0.02) = 0.010% HN VAL 114 - QG2 THR 106 18.54 +/- 1.66 0.006% * 5.1704% (0.41 0.02 0.02) = 0.008% HN LEU 35 - QG2 THR 106 27.93 +/- 6.07 0.004% * 3.5595% (0.28 0.02 0.02) = 0.003% HN LYS+ 92 - QG2 THR 106 32.72 +/- 5.48 0.001% * 10.3427% (0.83 0.02 0.02) = 0.001% HN LYS+ 109 - QG1 VAL 38 33.29 +/- 7.77 0.002% * 2.1830% (0.17 0.02 0.02) = 0.001% HN PHE 91 - QG2 THR 106 32.68 +/- 6.36 0.001% * 2.8756% (0.23 0.02 0.02) = 0.001% HN VAL 114 - QG1 VAL 38 43.70 +/- 9.73 0.000% * 5.5886% (0.45 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 THR 62 36.02 +/- 4.75 0.000% * 1.5029% (0.12 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 62 47.36 +/- 6.98 0.000% * 3.8474% (0.31 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 1867 (7.34, 1.00, 63.22 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 7.23, residual support = 121.1: HN VAL 38 - QG1 VAL 38 2.44 +/- 0.39 98.440% * 97.7875% (0.96 7.23 121.11) = 99.997% kept QE PHE 16 - QG1 VAL 38 5.63 +/- 0.58 1.190% * 0.1363% (0.49 0.02 0.02) = 0.002% HN THR 41 - QG1 VAL 38 7.04 +/- 0.24 0.227% * 0.2703% (0.96 0.02 0.02) = 0.001% HN THR 14 - QG1 VAL 38 8.57 +/- 0.35 0.094% * 0.1256% (0.45 0.02 0.02) = 0.000% HD22 ASN 12 - QG1 VAL 38 10.64 +/- 0.67 0.024% * 0.1474% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 62 11.53 +/- 0.94 0.014% * 0.1015% (0.36 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 62 14.23 +/- 0.55 0.004% * 0.1861% (0.66 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 62 14.77 +/- 0.54 0.003% * 0.1861% (0.66 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 62 15.52 +/- 0.45 0.002% * 0.0865% (0.31 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 106 28.88 +/- 7.49 0.001% * 0.2501% (0.89 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 62 16.93 +/- 1.16 0.001% * 0.0939% (0.33 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 106 28.80 +/- 6.89 0.000% * 0.2501% (0.89 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 106 31.62 +/- 6.67 0.000% * 0.1261% (0.45 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 106 34.38 +/- 7.11 0.000% * 0.1363% (0.49 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 106 35.33 +/- 7.55 0.000% * 0.1162% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 2 structures by 0.04 A, kept. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.839, support = 0.0199, residual support = 4.04: HA VAL 82 - HA VAL 39 5.97 +/- 1.34 99.399% * 22.8749% (0.84 0.02 4.05) = 99.606% kept HB2 SER 27 - HA VAL 39 19.01 +/- 0.34 0.183% * 17.6377% (0.65 0.02 0.02) = 0.141% T HA ASP- 55 - HA VAL 39 19.01 +/- 0.53 0.174% * 15.8532% (0.58 0.02 0.02) = 0.121% T HA SER 95 - HA VAL 39 20.81 +/- 1.03 0.106% * 14.9300% (0.55 0.02 0.02) = 0.070% T HA ASP- 75 - HA VAL 39 20.15 +/- 0.46 0.131% * 10.3471% (0.38 0.02 0.02) = 0.059% HA LYS+ 109 - HA VAL 39 42.87 +/-10.12 0.004% * 11.2338% (0.41 0.02 0.02) = 0.002% HA THR 111 - HA VAL 39 47.65 +/-11.43 0.003% * 7.1233% (0.26 0.02 0.02) = 0.001% Distance limit 3.41 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 5.35, residual support = 54.2: HN THR 41 - HA VAL 39 4.33 +/- 0.22 58.383% * 42.8921% (0.68 5.24 46.90) = 69.440% kept HN VAL 38 - HA VAL 39 5.19 +/- 0.04 19.381% * 56.7521% (0.84 5.60 70.89) = 30.500% kept QE PHE 16 - HA VAL 39 6.73 +/- 1.07 7.306% * 0.1485% (0.62 0.02 0.02) = 0.030% HN THR 14 - HA VAL 39 5.71 +/- 0.39 11.956% * 0.0510% (0.21 0.02 0.02) = 0.017% HD22 ASN 12 - HA VAL 39 7.85 +/- 1.28 2.974% * 0.1563% (0.65 0.02 0.55) = 0.013% Distance limit 4.34 A violated in 0 structures by 0.01 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.76, residual support = 78.6: O HN GLY 40 - HA VAL 39 3.51 +/- 0.03 99.998% * 99.4895% (0.71 6.76 78.59) = 100.000% kept HN VAL 97 - HA VAL 39 21.57 +/- 1.67 0.002% * 0.1580% (0.38 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 39 65.35 +/-13.47 0.000% * 0.3525% (0.85 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 6.34, residual support = 91.6: O HN VAL 39 - HA VAL 39 2.87 +/- 0.01 99.996% * 98.7566% (0.58 6.34 91.57) = 100.000% kept HN LEU 28 - HA VAL 39 17.62 +/- 0.30 0.002% * 0.2753% (0.52 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 20.39 +/- 0.52 0.001% * 0.2035% (0.38 0.02 0.02) = 0.000% HN MET 102 - HA VAL 39 27.42 +/- 4.12 0.000% * 0.4380% (0.82 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 20.96 +/- 0.53 0.001% * 0.1401% (0.26 0.02 0.02) = 0.000% HN SER 103 - HA VAL 39 29.49 +/- 4.27 0.000% * 0.1866% (0.35 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 0.02, residual support = 3.26: HN ALA 13 - HA VAL 39 5.32 +/- 0.36 99.770% * 15.9978% (0.48 0.02 3.26) = 99.824% kept HN LEU 50 - HA VAL 39 15.96 +/- 0.43 0.143% * 8.7215% (0.26 0.02 0.02) = 0.078% HN SER 95 - HA VAL 39 19.49 +/- 1.09 0.046% * 17.1388% (0.52 0.02 0.02) = 0.050% HN GLU- 98 - HA VAL 39 22.58 +/- 2.31 0.023% * 26.0845% (0.78 0.02 0.02) = 0.037% HN ARG+ 110 - HA VAL 39 44.12 +/-10.58 0.004% * 27.6975% (0.83 0.02 0.02) = 0.008% HN VAL 4 - HA VAL 39 23.73 +/- 0.49 0.014% * 4.3599% (0.13 0.02 0.02) = 0.004% Distance limit 3.95 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 5.95, residual support = 49.1: HN THR 41 - HB VAL 39 3.12 +/- 0.69 87.675% * 52.3157% (0.48 6.00 46.90) = 90.925% kept HN VAL 38 - HB VAL 39 4.84 +/- 0.12 9.649% * 47.4203% (0.48 5.44 70.89) = 9.070% kept HD22 ASN 12 - HB VAL 39 7.97 +/- 1.20 1.129% * 0.0950% (0.26 0.02 0.55) = 0.002% HN THR 14 - HB VAL 39 7.70 +/- 0.68 1.182% * 0.0810% (0.22 0.02 0.02) = 0.002% QE PHE 16 - HB VAL 39 8.96 +/- 1.11 0.366% * 0.0879% (0.24 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.46, residual support = 78.6: HN GLY 40 - HB VAL 39 3.42 +/- 0.42 99.995% * 99.6980% (0.49 7.46 78.59) = 100.000% kept HN VAL 97 - HB VAL 39 18.92 +/- 1.72 0.005% * 0.0601% (0.11 0.02 0.02) = 0.000% HN LYS+ 118 - HB VAL 39 64.57 +/-12.47 0.000% * 0.2419% (0.44 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 7.22, residual support = 91.6: O HN VAL 39 - HB VAL 39 2.43 +/- 0.08 99.998% * 98.9067% (0.34 7.22 91.57) = 100.000% kept HN LEU 28 - HB VAL 39 15.48 +/- 0.33 0.002% * 0.2420% (0.30 0.02 0.02) = 0.000% HN MET 102 - HB VAL 39 25.18 +/- 4.17 0.000% * 0.3851% (0.48 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 20.39 +/- 0.75 0.000% * 0.1789% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 21.15 +/- 0.78 0.000% * 0.1232% (0.15 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 27.39 +/- 4.17 0.000% * 0.1641% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 54.5: HN THR 41 - QG1 VAL 39 3.52 +/- 1.17 54.204% * 55.7677% (0.84 6.66 46.90) = 68.244% kept HN VAL 38 - QG1 VAL 39 4.05 +/- 0.12 31.958% * 43.9788% (0.84 5.25 70.89) = 31.730% kept HD22 ASN 12 - QG1 VAL 39 6.14 +/- 0.95 4.990% * 0.0913% (0.46 0.02 0.55) = 0.010% HN THR 14 - QG1 VAL 39 6.13 +/- 0.95 5.338% * 0.0778% (0.39 0.02 0.02) = 0.009% QE PHE 16 - QG1 VAL 39 7.20 +/- 1.30 3.510% * 0.0845% (0.42 0.02 0.02) = 0.007% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 0.0196, residual support = 0.0196: HN LYS+ 33 - QG1 VAL 39 7.49 +/- 0.33 97.417% * 44.5772% (0.69 0.02 0.02) = 98.175% kept HN VAL 73 - QG1 VAL 39 14.89 +/- 0.73 1.727% * 38.2403% (0.59 0.02 0.02) = 1.493% HN GLY 72 - QG1 VAL 39 16.69 +/- 0.69 0.856% * 17.1825% (0.27 0.02 0.02) = 0.332% Distance limit 3.87 A violated in 20 structures by 3.62 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 6.36, residual support = 91.6: HN VAL 39 - QG1 VAL 39 2.26 +/- 0.11 98.410% * 98.8327% (0.78 6.36 91.57) = 99.999% kept HN ASP- 83 - QG1 VAL 39 4.73 +/- 0.65 1.584% * 0.0772% (0.19 0.02 7.40) = 0.001% HN LEU 28 - QG1 VAL 39 12.39 +/- 0.34 0.004% * 0.2895% (0.72 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 39 16.10 +/- 1.19 0.001% * 0.2381% (0.59 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 39 21.15 +/- 3.19 0.000% * 0.2775% (0.69 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 39 16.73 +/- 1.25 0.001% * 0.0535% (0.13 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 39 19.85 +/- 2.89 0.000% * 0.0772% (0.19 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 39 23.05 +/- 3.35 0.000% * 0.0772% (0.19 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 39 40.47 +/- 9.02 0.000% * 0.0772% (0.19 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 7.19, residual support = 78.6: HN GLY 40 - QG1 VAL 39 3.43 +/- 0.89 99.979% * 99.5200% (0.72 7.19 78.59) = 100.000% kept HN VAL 97 - QG1 VAL 39 15.64 +/- 1.45 0.021% * 0.1486% (0.39 0.02 0.02) = 0.000% HN LYS+ 118 - QG1 VAL 39 54.02 +/-10.33 0.000% * 0.3314% (0.87 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 8.02, residual support = 46.8: HN THR 41 - QG2 VAL 39 2.93 +/- 0.31 78.715% * 96.5347% (0.97 8.03 46.90) = 99.865% kept HD22 ASN 12 - QG2 THR 10 5.46 +/- 0.88 3.041% * 2.7621% (0.07 3.04 15.30) = 0.110% HD22 ASN 12 - QG2 VAL 39 5.13 +/- 1.08 7.738% * 0.1310% (0.53 0.02 0.55) = 0.013% HN THR 14 - QG2 VAL 39 5.12 +/- 0.41 3.402% * 0.1116% (0.45 0.02 0.02) = 0.005% HN VAL 38 - QG2 VAL 39 5.85 +/- 0.05 1.265% * 0.2403% (0.97 0.02 70.89) = 0.004% HN THR 14 - QG2 THR 10 5.27 +/- 0.68 4.014% * 0.0155% (0.06 0.02 3.03) = 0.001% QE PHE 16 - QG2 VAL 39 7.41 +/- 0.97 0.495% * 0.1212% (0.49 0.02 0.02) = 0.001% QE PHE 16 - QG2 THR 10 6.93 +/- 1.35 1.252% * 0.0168% (0.07 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 10 10.26 +/- 0.68 0.049% * 0.0333% (0.13 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 10 10.95 +/- 0.48 0.030% * 0.0333% (0.13 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.61, residual support = 78.6: HN GLY 40 - QG2 VAL 39 3.94 +/- 0.10 99.672% * 99.1758% (0.61 7.61 78.59) = 100.000% kept HN GLY 40 - QG2 THR 10 10.57 +/- 0.61 0.301% * 0.0362% (0.08 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 39 16.61 +/- 1.48 0.021% * 0.2952% (0.69 0.02 0.02) = 0.000% HN VAL 97 - QG2 THR 10 20.57 +/- 1.18 0.005% * 0.0410% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 VAL 39 54.62 +/-10.88 0.000% * 0.3968% (0.92 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 THR 10 59.01 +/-11.65 0.000% * 0.0551% (0.13 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.825, support = 5.3, residual support = 64.9: HN VAL 39 - QG2 VAL 39 3.72 +/- 0.02 32.372% * 80.5385% (1.00 6.28 91.57) = 68.261% kept HN ASP- 83 - QG2 VAL 39 3.24 +/- 0.66 66.386% * 18.2606% (0.45 3.18 7.40) = 31.738% kept HN ASN 88 - QG2 VAL 39 7.50 +/- 0.44 0.461% * 0.0449% (0.18 0.02 0.95) = 0.001% HN ASP- 83 - QG2 THR 10 7.73 +/- 0.24 0.439% * 0.0159% (0.06 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 10 9.06 +/- 0.59 0.158% * 0.0356% (0.14 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 9.50 +/- 0.70 0.125% * 0.0328% (0.13 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 39 14.12 +/- 0.37 0.011% * 0.2541% (0.99 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 39 16.80 +/- 0.43 0.004% * 0.2367% (0.92 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 15.05 +/- 0.40 0.007% * 0.0353% (0.14 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 10 11.56 +/- 0.76 0.032% * 0.0062% (0.02 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 39 20.74 +/- 3.09 0.001% * 0.1150% (0.45 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 39 22.01 +/- 3.63 0.001% * 0.1349% (0.53 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 39 22.19 +/- 0.59 0.001% * 0.0639% (0.25 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 39 27.41 +/- 5.58 0.000% * 0.0449% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 39 41.15 +/- 9.62 0.000% * 0.1150% (0.45 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.33 +/- 0.22 0.001% * 0.0089% (0.03 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 26.27 +/- 2.22 0.000% * 0.0159% (0.06 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 27.60 +/- 2.70 0.000% * 0.0187% (0.07 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 33.10 +/- 4.66 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 46.20 +/- 9.53 0.000% * 0.0159% (0.06 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.751, support = 4.44, residual support = 29.9: HA LEU 35 - QG1 VAL 39 3.77 +/- 0.35 99.814% * 98.2174% (0.75 4.44 29.86) = 99.999% kept HB THR 62 - QG1 VAL 39 12.56 +/- 0.66 0.087% * 0.3703% (0.63 0.02 0.02) = 0.000% HA GLU- 94 - QG1 VAL 39 14.86 +/- 1.10 0.037% * 0.2683% (0.46 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 39 14.41 +/- 0.32 0.035% * 0.2683% (0.46 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 39 15.87 +/- 0.60 0.019% * 0.4573% (0.78 0.02 0.02) = 0.000% HA GLU- 101 - QG1 VAL 39 20.14 +/- 2.88 0.007% * 0.1135% (0.19 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 39 39.03 +/- 8.67 0.001% * 0.1914% (0.32 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 39 34.91 +/- 7.62 0.001% * 0.1135% (0.19 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 2 structures by 0.09 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.589, support = 1.23, residual support = 17.9: T HB THR 11 - QG1 VAL 39 2.94 +/- 1.15 78.266% * 37.0303% (0.69 0.75 6.40) = 71.685% kept HA THR 41 - QG1 VAL 39 5.70 +/- 1.13 20.331% * 56.2657% (0.32 2.43 46.90) = 28.294% kept HA ALA 13 - QG1 VAL 39 6.99 +/- 0.56 0.569% * 0.5529% (0.39 0.02 3.26) = 0.008% HA THR 14 - QG1 VAL 39 7.99 +/- 0.83 0.215% * 1.2223% (0.86 0.02 0.02) = 0.006% HA ASP- 90 - QG1 VAL 39 10.77 +/- 0.84 0.081% * 1.1060% (0.78 0.02 0.02) = 0.002% HA ASP- 44 - QG1 VAL 39 8.64 +/- 0.71 0.441% * 0.1903% (0.13 0.02 0.02) = 0.002% HA ASP- 93 - QG1 VAL 39 12.13 +/- 0.75 0.036% * 1.1384% (0.80 0.02 0.02) = 0.001% HA THR 62 - QG1 VAL 39 11.38 +/- 0.47 0.041% * 0.9425% (0.66 0.02 0.02) = 0.001% HA MET 96 - QG1 VAL 39 15.21 +/- 1.93 0.014% * 1.2088% (0.85 0.02 0.02) = 0.000% HA PRO 23 - QG1 VAL 39 15.73 +/- 0.57 0.005% * 0.3429% (0.24 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1885 (2.42, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 2.01, residual support = 7.4: HB3 ASP- 83 - QG2 VAL 39 3.39 +/- 0.38 99.139% * 94.6837% (0.25 2.01 7.40) = 99.998% kept HG3 MET 26 - QG2 VAL 39 14.42 +/- 0.49 0.020% * 3.7107% (0.98 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 THR 10 8.87 +/- 0.75 0.448% * 0.1169% (0.03 0.02 0.02) = 0.001% HB3 ASP- 83 - QG2 THR 10 8.95 +/- 0.44 0.373% * 0.1310% (0.03 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 VAL 39 16.94 +/- 0.44 0.008% * 0.8428% (0.22 0.02 0.02) = 0.000% HG3 MET 26 - QG2 THR 10 15.78 +/- 0.43 0.011% * 0.5149% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 1886 (2.85, 0.84, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.01, residual support = 7.4: HB2 ASP- 83 - QG2 VAL 39 3.53 +/- 0.60 99.760% * 99.8619% (0.45 2.01 7.40) = 100.000% kept HB2 ASP- 83 - QG2 THR 10 9.96 +/- 0.59 0.240% * 0.1381% (0.06 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 1 structures by 0.08 A, kept. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 6.76, residual support = 47.4: O HN THR 41 - HA1 GLY 40 3.47 +/- 0.09 96.201% * 99.4512% (0.85 6.76 47.41) = 99.992% kept HN VAL 38 - HA1 GLY 40 6.18 +/- 0.35 3.356% * 0.1921% (0.55 0.02 10.64) = 0.007% HN THR 14 - HA1 GLY 40 9.27 +/- 0.82 0.315% * 0.3043% (0.88 0.02 0.02) = 0.001% HD22 ASN 12 - HA1 GLY 40 11.46 +/- 1.69 0.128% * 0.0524% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.672, support = 5.23, residual support = 28.3: O HN GLY 40 - HA1 GLY 40 2.79 +/- 0.17 100.000% * 99.1322% (0.67 5.23 28.34) = 100.000% kept HN VAL 97 - HA1 GLY 40 22.16 +/- 1.98 0.000% * 0.3349% (0.59 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 40 63.37 +/-13.62 0.000% * 0.5329% (0.94 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 5.84, residual support = 46.5: O HN THR 41 - HA2 GLY 40 3.19 +/- 0.13 95.780% * 60.7942% (1.00 5.87 47.41) = 97.457% kept HN VAL 38 - HA2 GLY 40 5.50 +/- 0.30 3.901% * 38.9368% (0.83 4.49 10.64) = 2.542% kept HN THR 14 - HA2 GLY 40 10.26 +/- 0.54 0.094% * 0.1342% (0.65 0.02 0.02) = 0.000% QE PHE 16 - HA2 GLY 40 9.59 +/- 1.01 0.179% * 0.0640% (0.31 0.02 0.02) = 0.000% HD22 ASN 12 - HA2 GLY 40 12.16 +/- 1.49 0.046% * 0.0708% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.38, residual support = 28.3: O HN GLY 40 - HA2 GLY 40 2.34 +/- 0.20 100.000% * 99.1566% (0.69 5.38 28.34) = 100.000% kept HN VAL 97 - HA2 GLY 40 21.27 +/- 1.99 0.000% * 0.3255% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 62.63 +/-13.13 0.000% * 0.5179% (0.96 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1891 (4.78, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.0785, support = 0.02, residual support = 0.02: HA GLN 49 - HB THR 41 15.77 +/- 0.52 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 20 structures by 11.55 A, eliminated. Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 4.27, residual support = 49.1: O HN THR 41 - HB THR 41 2.69 +/- 0.24 99.504% * 99.0099% (0.45 4.27 49.10) = 99.999% kept HN VAL 38 - HB THR 41 8.12 +/- 0.21 0.146% * 0.3879% (0.37 0.02 0.02) = 0.001% HD22 ASN 12 - HB THR 41 8.64 +/- 1.48 0.216% * 0.1584% (0.15 0.02 0.02) = 0.000% HN THR 14 - HB THR 41 8.81 +/- 0.86 0.102% * 0.3004% (0.29 0.02 0.02) = 0.000% QE PHE 16 - HB THR 41 10.86 +/- 1.21 0.032% * 0.1433% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1893 (7.71, 3.85, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.439, support = 3.59, residual support = 37.3: HN THR 42 - HB THR 41 3.79 +/- 0.32 99.881% * 99.4828% (0.44 3.59 37.30) = 100.000% kept HN LYS+ 34 - HB THR 41 11.90 +/- 0.24 0.116% * 0.1744% (0.14 0.02 0.02) = 0.000% HN VAL 73 - HB THR 41 22.38 +/- 0.47 0.003% * 0.3428% (0.27 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 1894 (0.84, 3.85, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.389, support = 2.78, residual support = 46.9: T QG2 VAL 39 - HB THR 41 2.45 +/- 0.35 99.408% * 94.2602% (0.39 2.78 46.90) = 99.996% kept T QG2 VAL 84 - HB THR 41 6.96 +/- 0.35 0.244% * 0.7749% (0.44 0.02 3.99) = 0.002% T QG1 VAL 84 - HB THR 41 7.57 +/- 0.38 0.160% * 0.6260% (0.36 0.02 3.99) = 0.001% QG2 ILE 9 - HB THR 41 8.97 +/- 0.57 0.047% * 0.6530% (0.37 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 41 8.29 +/- 0.20 0.095% * 0.2934% (0.17 0.02 0.15) = 0.000% QG2 ILE 79 - HB THR 41 11.05 +/- 0.48 0.014% * 0.7801% (0.45 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 41 10.83 +/- 0.58 0.017% * 0.5405% (0.31 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 41 11.53 +/- 0.71 0.011% * 0.5677% (0.33 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 41 15.01 +/- 1.06 0.002% * 0.2667% (0.15 0.02 0.02) = 0.000% T QD1 LEU 68 - HB THR 41 16.59 +/- 0.36 0.001% * 0.3505% (0.20 0.02 0.02) = 0.000% T HG LEU 71 - HB THR 41 22.13 +/- 0.40 0.000% * 0.7663% (0.44 0.02 0.02) = 0.000% T QD1 LEU 50 - HB THR 41 18.07 +/- 0.43 0.001% * 0.1206% (0.07 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1895 (1.74, 3.85, 28.60 ppm): 13 chemical-shift based assignments, quality = 0.338, support = 0.0193, residual support = 0.129: HB2 LEU 37 - HB THR 41 9.56 +/- 0.21 42.456% * 15.3047% (0.42 0.02 0.15) = 58.881% kept HG LEU 37 - HB THR 41 9.90 +/- 0.37 34.796% * 7.2535% (0.20 0.02 0.15) = 22.871% kept T HD2 LYS+ 33 - HB THR 41 12.34 +/- 1.13 10.693% * 8.5121% (0.24 0.02 0.02) = 8.247% kept T HD2 LYS+ 34 - HB THR 41 13.57 +/- 0.55 5.346% * 12.9551% (0.36 0.02 0.02) = 6.275% kept QB ARG+ 78 - HB THR 41 16.76 +/- 0.53 1.501% * 8.5121% (0.24 0.02 0.02) = 1.158% QD1 LEU 71 - HB THR 41 16.67 +/- 0.32 1.524% * 7.2535% (0.20 0.02 0.02) = 1.001% QB LYS+ 92 - HB THR 41 15.61 +/- 0.97 2.464% * 3.6020% (0.10 0.02 0.02) = 0.804% T HB3 LEU 71 - HB THR 41 20.71 +/- 0.44 0.415% * 12.3644% (0.34 0.02 0.02) = 0.465% QB LYS+ 109 - HB THR 41 36.42 +/- 9.17 0.224% * 7.8752% (0.22 0.02 0.02) = 0.160% QD LYS+ 109 - HB THR 41 36.63 +/- 9.55 0.443% * 2.4963% (0.07 0.02 0.02) = 0.100% HB VAL 4 - HB THR 41 25.01 +/- 0.73 0.134% * 2.8334% (0.08 0.02 0.02) = 0.035% QB LYS+ 119 - HB THR 41 60.61 +/-11.50 0.002% * 5.5188% (0.15 0.02 0.02) = 0.001% QB LYS+ 120 - HB THR 41 64.00 +/-11.75 0.001% * 5.5188% (0.15 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 20 structures by 4.00 A, eliminated. Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.34, support = 0.02, residual support = 0.02: HG3 MET 26 - HB THR 41 18.67 +/- 0.43 80.012% * 64.1067% (0.36 0.02 0.02) = 87.729% kept HB3 ASP- 55 - HB THR 41 23.59 +/- 0.86 19.988% * 35.8933% (0.20 0.02 0.02) = 12.271% kept Distance limit 4.37 A violated in 20 structures by 13.62 A, eliminated. Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 0.02, residual support = 0.02: HB3 ASN 12 - HB THR 41 8.91 +/- 0.98 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 4.13 A, eliminated. Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 4.95, residual support = 78.6: HB VAL 39 - HA2 GLY 40 5.33 +/- 0.49 95.648% * 97.3777% (0.98 4.95 78.59) = 99.995% kept QB LYS+ 32 - HA2 GLY 40 10.35 +/- 0.58 2.130% * 0.0794% (0.20 0.02 0.02) = 0.002% QB GLU- 89 - HA2 GLY 40 14.79 +/- 1.11 0.265% * 0.3796% (0.94 0.02 0.02) = 0.001% HB3 LYS+ 33 - HA2 GLY 40 12.23 +/- 0.55 0.753% * 0.1001% (0.25 0.02 0.02) = 0.001% HB VAL 82 - HA2 GLY 40 12.22 +/- 1.11 0.942% * 0.0794% (0.20 0.02 0.02) = 0.001% QB GLU- 98 - HA2 GLY 40 19.29 +/- 2.47 0.068% * 0.4004% (1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA2 GLY 40 18.36 +/- 0.58 0.064% * 0.3213% (0.80 0.02 0.02) = 0.000% QB GLU- 101 - HA2 GLY 40 21.71 +/- 3.75 0.036% * 0.3352% (0.83 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 40 18.11 +/- 0.64 0.069% * 0.0893% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA2 GLY 40 24.11 +/- 0.58 0.013% * 0.2111% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 40 26.86 +/- 0.60 0.006% * 0.3352% (0.83 0.02 0.02) = 0.000% HG3 GLU- 3 - HA2 GLY 40 27.26 +/- 0.80 0.006% * 0.2914% (0.72 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 6 structures by 0.23 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 1.59, residual support = 8.9: QG2 VAL 38 - HA2 GLY 40 6.34 +/- 0.17 35.976% * 65.5420% (0.61 1.91 10.64) = 56.086% kept QD2 LEU 37 - HA2 GLY 40 5.78 +/- 0.18 61.563% * 29.9686% (0.45 1.18 6.67) = 43.884% kept QG2 THR 10 - HA2 GLY 40 12.15 +/- 0.61 0.760% * 0.9074% (0.80 0.02 0.02) = 0.016% QD1 ILE 9 - HA2 GLY 40 10.99 +/- 0.50 1.347% * 0.1987% (0.17 0.02 0.02) = 0.006% QD1 LEU 7 - HA2 GLY 40 15.33 +/- 0.39 0.178% * 1.0731% (0.94 0.02 0.02) = 0.005% QD1 LEU 68 - HA2 GLY 40 16.19 +/- 0.39 0.129% * 0.4258% (0.37 0.02 0.02) = 0.001% QD1 LEU 50 - HA2 GLY 40 19.22 +/- 0.38 0.046% * 0.8670% (0.76 0.02 0.02) = 0.001% QG1 VAL 114 - HA2 GLY 40 43.92 +/- 9.62 0.002% * 1.0174% (0.89 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.15 A, kept. Peak 1901 (0.96, 4.05, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 3.46, residual support = 47.4: QG2 THR 41 - HA1 GLY 40 5.30 +/- 0.23 94.824% * 96.4616% (0.44 3.47 47.41) = 99.938% kept QG2 VAL 43 - HA1 GLY 40 9.35 +/- 0.83 4.247% * 1.0770% (0.85 0.02 0.02) = 0.050% QG2 THR 10 - HA1 GLY 40 11.67 +/- 0.75 0.909% * 1.2039% (0.95 0.02 0.02) = 0.012% HG LEU 57 - HA1 GLY 40 22.98 +/- 0.69 0.015% * 0.6532% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA1 GLY 40 27.66 +/- 0.84 0.005% * 0.6043% (0.48 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 4 structures by 0.14 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 13 chemical-shift based assignments, quality = 0.722, support = 3.92, residual support = 75.3: QG2 VAL 39 - HA1 GLY 40 4.58 +/- 0.28 82.786% * 73.6721% (0.71 4.07 78.59) = 95.404% kept QD2 LEU 37 - HA1 GLY 40 6.70 +/- 0.71 12.814% * 22.8063% (0.98 0.92 6.67) = 4.571% kept QG2 ILE 9 - HA1 GLY 40 8.38 +/- 0.41 2.288% * 0.3812% (0.75 0.02 0.02) = 0.014% QD1 ILE 9 - HA1 GLY 40 11.17 +/- 0.67 0.415% * 0.4326% (0.85 0.02 0.02) = 0.003% QG1 VAL 84 - HA1 GLY 40 11.26 +/- 0.42 0.387% * 0.3994% (0.78 0.02 0.02) = 0.002% QG2 VAL 84 - HA1 GLY 40 10.45 +/- 0.31 0.594% * 0.2428% (0.48 0.02 0.02) = 0.002% QG2 THR 10 - HA1 GLY 40 11.67 +/- 0.75 0.333% * 0.3726% (0.73 0.02 0.02) = 0.002% QG2 ILE 79 - HA1 GLY 40 11.85 +/- 0.32 0.279% * 0.2236% (0.44 0.02 0.02) = 0.001% QD1 LEU 68 - HA1 GLY 40 16.75 +/- 0.41 0.035% * 0.4977% (0.98 0.02 0.02) = 0.000% QD1 LEU 7 - HA1 GLY 40 15.71 +/- 0.43 0.051% * 0.3025% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HA1 GLY 40 19.40 +/- 0.30 0.014% * 0.4166% (0.82 0.02 0.02) = 0.000% HG LEU 71 - HA1 GLY 40 23.72 +/- 0.50 0.004% * 0.1539% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 40 44.60 +/-10.02 0.001% * 0.0987% (0.19 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1903 (4.52, 4.52, 59.99 ppm): 2 diagonal assignments: * HA THR 41 - HA THR 41 (0.96) kept HA THR 14 - HA THR 14 (0.05) kept Peak 1905 (7.72, 4.52, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 3.59, residual support = 37.3: O HN THR 42 - HA THR 41 2.98 +/- 0.26 99.956% * 99.2974% (0.94 3.59 37.30) = 100.000% kept HN LYS+ 34 - HA THR 41 11.99 +/- 0.35 0.025% * 0.2968% (0.50 0.02 0.02) = 0.000% HN THR 42 - HA THR 14 13.86 +/- 1.00 0.014% * 0.1011% (0.17 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 16.90 +/- 0.46 0.003% * 0.0543% (0.09 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.60 +/- 0.32 0.000% * 0.2117% (0.36 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 23.95 +/- 0.25 0.000% * 0.0387% (0.07 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.07 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.717, support = 4.72, residual support = 48.4: O HN THR 41 - HA THR 41 2.93 +/- 0.02 50.621% * 85.9941% (0.80 4.87 49.10) = 87.018% kept O HN THR 14 - HA THR 14 2.95 +/- 0.00 49.119% * 13.2202% (0.16 3.71 43.91) = 12.981% kept HN VAL 38 - HA THR 41 8.40 +/- 0.29 0.093% * 0.2224% (0.50 0.02 0.02) = 0.000% HN THR 14 - HA THR 41 11.16 +/- 0.77 0.019% * 0.3903% (0.88 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 41 11.22 +/- 1.46 0.025% * 0.0572% (0.13 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 10.92 +/- 0.76 0.021% * 0.0646% (0.15 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 14 8.78 +/- 0.94 0.088% * 0.0105% (0.02 0.02 13.06) = 0.000% HN VAL 38 - HA THR 14 11.67 +/- 0.48 0.013% * 0.0407% (0.09 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1907 (3.85, 4.52, 59.99 ppm): 24 chemical-shift based assignments, quality = 0.504, support = 3.31, residual support = 49.1: O T HB THR 41 - HA THR 41 2.68 +/- 0.09 98.923% * 93.5323% (0.50 3.31 49.10) = 99.997% kept HA VAL 39 - HA THR 41 6.83 +/- 0.28 0.389% * 0.4823% (0.43 0.02 46.90) = 0.002% T HB3 SER 45 - HA THR 41 7.45 +/- 0.63 0.256% * 0.1660% (0.15 0.02 6.05) = 0.000% HA VAL 39 - HA THR 14 7.28 +/- 0.55 0.296% * 0.0882% (0.08 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 14 8.78 +/- 0.20 0.083% * 0.1898% (0.17 0.02 0.02) = 0.000% T HB THR 41 - HA THR 14 10.42 +/- 1.06 0.042% * 0.1035% (0.09 0.02 0.02) = 0.000% QB SER 103 - HA THR 41 23.76 +/- 5.58 0.001% * 0.9930% (0.88 0.02 0.02) = 0.000% QB SER 95 - HA THR 41 16.43 +/- 0.83 0.002% * 0.5660% (0.50 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 41 18.05 +/- 0.50 0.001% * 0.8221% (0.73 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 41 19.20 +/- 0.71 0.001% * 1.0382% (0.92 0.02 0.02) = 0.000% HA LEU 31 - HA THR 41 15.28 +/- 0.29 0.003% * 0.1660% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 37.55 +/- 9.92 0.000% * 0.2991% (0.27 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 16.25 +/- 0.95 0.002% * 0.0303% (0.03 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 22.22 +/- 0.30 0.000% * 0.1660% (0.15 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 23.51 +/- 0.31 0.000% * 0.1503% (0.13 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 25.49 +/- 0.36 0.000% * 0.2395% (0.21 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 22.33 +/- 0.92 0.000% * 0.1035% (0.09 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 18.76 +/- 0.44 0.001% * 0.0303% (0.03 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 44.40 +/-10.61 0.000% * 0.4423% (0.39 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 32.96 +/- 4.81 0.000% * 0.1816% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 24.10 +/- 0.31 0.000% * 0.0303% (0.03 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 51.05 +/-12.92 0.000% * 0.0809% (0.07 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 28.41 +/- 0.59 0.000% * 0.0438% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 46.65 +/-10.53 0.000% * 0.0547% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1908 (0.96, 4.52, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 3.87, residual support = 49.1: O T QG2 THR 41 - HA THR 41 3.16 +/- 0.05 98.026% * 92.8564% (0.24 3.87 49.10) = 99.988% kept QG2 VAL 43 - HA THR 41 7.95 +/- 0.65 0.442% * 1.2449% (0.62 0.02 0.02) = 0.006% QG2 THR 10 - HA THR 14 7.00 +/- 0.88 1.372% * 0.3386% (0.17 0.02 3.03) = 0.005% QG2 THR 10 - HA THR 41 12.84 +/- 0.50 0.022% * 1.8521% (0.92 0.02 0.02) = 0.000% T QG2 THR 41 - HA THR 14 9.75 +/- 0.65 0.124% * 0.0877% (0.04 0.02 0.02) = 0.000% T QG2 VAL 43 - HA THR 14 14.73 +/- 0.62 0.010% * 0.2276% (0.11 0.02 0.02) = 0.000% HG LEU 57 - HA THR 41 22.31 +/- 0.68 0.001% * 1.4707% (0.73 0.02 0.02) = 0.000% HG LEU 57 - HA THR 14 19.75 +/- 0.78 0.002% * 0.2689% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 41 28.35 +/- 0.87 0.000% * 1.3974% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 26.70 +/- 0.74 0.000% * 0.2555% (0.13 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1909 (8.03, 4.42, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 5.74, residual support = 15.2: HN ASP- 44 - HB THR 42 3.17 +/- 0.27 99.806% * 99.2748% (0.97 5.74 15.18) = 100.000% kept HN LEU 35 - HB THR 42 10.00 +/- 0.25 0.112% * 0.1077% (0.30 0.02 0.02) = 0.000% HN PHE 91 - HB THR 42 11.49 +/- 1.22 0.064% * 0.0870% (0.24 0.02 0.02) = 0.000% HN LYS+ 92 - HB THR 42 13.88 +/- 0.90 0.018% * 0.3129% (0.88 0.02 0.02) = 0.000% HN LYS+ 109 - HB THR 42 36.31 +/- 8.53 0.000% * 0.0611% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HB THR 42 50.26 +/- 9.67 0.000% * 0.1564% (0.44 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1910 (8.89, 4.42, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.67, residual support = 38.9: HN VAL 43 - HB THR 42 3.64 +/- 0.39 99.991% * 99.8407% (0.67 5.67 38.89) = 100.000% kept HN MET 18 - HB THR 42 18.89 +/- 0.51 0.006% * 0.0694% (0.13 0.02 0.02) = 0.000% HN LEU 7 - HB THR 42 21.14 +/- 0.36 0.003% * 0.0899% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 3 structures by 0.19 A, kept. Peak 1911 (4.43, 1.18, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.51, residual support = 27.7: O T HB THR 42 - QG2 THR 42 2.17 +/- 0.01 99.993% * 96.6043% (0.69 3.51 27.72) = 100.000% kept HA SER 103 - QG2 THR 42 18.21 +/- 5.05 0.003% * 0.7388% (0.92 0.02 0.02) = 0.000% HA MET 102 - QG2 THR 42 16.85 +/- 4.08 0.003% * 0.1402% (0.18 0.02 0.02) = 0.000% HA TYR 107 - QG2 THR 42 26.21 +/- 6.98 0.000% * 0.7571% (0.95 0.02 0.02) = 0.000% HA TYR 77 - QG2 THR 42 21.17 +/- 0.36 0.000% * 0.5178% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - QG2 THR 42 19.48 +/- 0.34 0.000% * 0.3004% (0.38 0.02 0.02) = 0.000% HA GLN 56 - QG2 THR 42 22.65 +/- 0.54 0.000% * 0.2730% (0.34 0.02 0.02) = 0.000% HA SER 113 - QG2 THR 42 39.20 +/- 8.10 0.000% * 0.6685% (0.84 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1912 (8.89, 1.18, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.49, residual support = 38.9: HN VAL 43 - QG2 THR 42 3.50 +/- 0.33 99.995% * 99.9008% (0.73 5.49 38.89) = 100.000% kept HN LEU 7 - QG2 THR 42 18.38 +/- 0.46 0.005% * 0.0992% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1913 (7.72, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.88, residual support = 27.7: HN THR 42 - QG2 THR 42 3.23 +/- 0.33 99.802% * 99.5303% (0.84 4.88 27.72) = 99.999% kept HN LYS+ 34 - QG2 THR 42 9.53 +/- 0.40 0.195% * 0.3731% (0.76 0.02 0.02) = 0.001% HN VAL 73 - QG2 THR 42 19.44 +/- 0.45 0.003% * 0.0966% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 5 structures by 0.10 A, kept. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.45, residual support = 38.9: O HN VAL 43 - HA THR 42 2.20 +/- 0.06 100.000% * 99.9000% (0.60 5.45 38.89) = 100.000% kept HN LEU 7 - HA THR 42 19.43 +/- 0.44 0.000% * 0.1000% (0.16 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1915 (0.96, 0.96, 60.31 ppm): 1 diagonal assignment: * QG2 THR 41 - QG2 THR 41 (0.20) kept Peak 1917 (7.72, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 4.73, residual support = 37.3: HN THR 42 - QG2 THR 41 2.32 +/- 0.61 99.930% * 99.5149% (0.37 4.73 37.30) = 100.000% kept HN LYS+ 34 - QG2 THR 41 8.67 +/- 0.42 0.068% * 0.3854% (0.34 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 41 17.12 +/- 0.28 0.002% * 0.0998% (0.09 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1918 (7.33, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 5.12, residual support = 49.1: HN THR 41 - QG2 THR 41 2.59 +/- 0.22 98.924% * 99.0978% (0.44 5.12 49.10) = 99.997% kept HN VAL 38 - QG2 THR 41 6.57 +/- 0.45 0.385% * 0.3607% (0.41 0.02 0.02) = 0.001% HD22 ASN 12 - QG2 THR 41 6.85 +/- 0.99 0.502% * 0.1752% (0.20 0.02 0.02) = 0.001% HN THR 14 - QG2 THR 41 8.00 +/- 0.53 0.148% * 0.2056% (0.24 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 41 9.87 +/- 0.97 0.042% * 0.1607% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1919 (4.52, 0.96, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.442, support = 3.85, residual support = 48.0: O T HA THR 41 - QG2 THR 41 3.16 +/- 0.05 92.137% * 59.4557% (0.44 3.87 49.10) = 97.382% kept HA SER 45 - QG2 THR 41 5.41 +/- 0.20 3.758% * 38.9664% (0.37 3.01 6.05) = 2.603% kept HB THR 11 - QG2 THR 41 5.45 +/- 0.36 3.758% * 0.2129% (0.31 0.02 0.02) = 0.014% HA PHE 91 - QG2 THR 41 10.50 +/- 0.68 0.075% * 0.2482% (0.36 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 41 10.91 +/- 0.78 0.061% * 0.1631% (0.24 0.02 0.02) = 0.000% T HA THR 14 - QG2 THR 41 9.75 +/- 0.65 0.116% * 0.0773% (0.11 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 41 13.97 +/- 0.37 0.013% * 0.2689% (0.39 0.02 0.02) = 0.000% T HB THR 10 - QG2 THR 41 10.87 +/- 0.35 0.057% * 0.0543% (0.08 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 41 14.19 +/- 1.90 0.016% * 0.1274% (0.18 0.02 0.02) = 0.000% HA TYR 100 - QG2 THR 41 17.82 +/- 3.48 0.007% * 0.1163% (0.17 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 41 18.52 +/- 0.31 0.002% * 0.3093% (0.45 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1920 (3.85, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.236, support = 3.55, residual support = 49.1: O T HB THR 41 - QG2 THR 41 2.15 +/- 0.01 96.919% * 94.9195% (0.24 3.55 49.10) = 99.992% kept HA VAL 39 - QG2 THR 41 4.82 +/- 0.29 0.825% * 0.4554% (0.20 0.02 46.90) = 0.004% T HB3 SER 45 - QG2 THR 41 4.24 +/- 0.56 2.242% * 0.1567% (0.07 0.02 6.05) = 0.004% QB SER 95 - QG2 THR 41 11.74 +/- 0.67 0.004% * 0.5344% (0.24 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 THR 41 12.86 +/- 0.45 0.002% * 0.7763% (0.34 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 41 14.93 +/- 0.41 0.001% * 0.9803% (0.43 0.02 0.02) = 0.000% HA LEU 31 - QG2 THR 41 11.08 +/- 0.40 0.005% * 0.1567% (0.07 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 41 20.16 +/- 4.05 0.001% * 0.9377% (0.41 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 41 16.20 +/- 0.27 0.001% * 0.1567% (0.07 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 41 19.21 +/- 0.33 0.000% * 0.2261% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 41 32.23 +/- 7.60 0.000% * 0.2824% (0.12 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 41 37.96 +/- 8.39 0.000% * 0.4176% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1921 (4.86, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 2.25, residual support = 6.75: HA ASP- 83 - QG2 THR 41 2.26 +/- 0.37 99.933% * 97.4602% (0.40 2.25 6.75) = 100.000% kept T HA THR 10 - QG2 THR 41 9.84 +/- 0.36 0.020% * 0.5469% (0.25 0.02 0.02) = 0.000% HA ASN 12 - QG2 THR 41 8.82 +/- 0.63 0.040% * 0.1692% (0.08 0.02 0.02) = 0.000% HA ILE 79 - QG2 THR 41 11.83 +/- 0.33 0.007% * 0.8663% (0.40 0.02 0.02) = 0.000% HA ASP- 54 - QG2 THR 41 21.88 +/- 0.51 0.000% * 0.9574% (0.44 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.64, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.277, support = 2.08, residual support = 3.41: HN VAL 84 - QG2 THR 41 3.59 +/- 0.37 52.762% * 81.8599% (0.25 2.38 3.99) = 85.463% kept HN THR 85 - QG2 THR 41 3.81 +/- 0.69 42.609% * 17.1884% (0.41 0.31 0.02) = 14.492% kept HN VAL 82 - QG2 THR 41 5.58 +/- 0.42 4.593% * 0.4989% (0.18 0.02 0.02) = 0.045% HN LEU 61 - QG2 THR 41 12.36 +/- 0.28 0.035% * 0.2125% (0.08 0.02 0.02) = 0.000% HN MET 1 - QG2 THR 41 24.31 +/- 2.31 0.001% * 0.2402% (0.09 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1923 (2.84, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.0607, support = 2.25, residual support = 6.75: HB2 ASP- 83 - QG2 THR 41 2.93 +/- 0.86 99.121% * 97.8087% (0.06 2.25 6.75) = 99.980% kept HB3 ASN 12 - QG2 THR 41 7.32 +/- 0.82 0.879% * 2.1913% (0.15 0.02 0.02) = 0.020% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1924 (2.42, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 2.25, residual support = 6.75: HB3 ASP- 83 - QG2 THR 41 3.58 +/- 0.36 99.964% * 97.3865% (0.17 2.25 6.75) = 99.999% kept HG3 MET 26 - QG2 THR 41 14.12 +/- 0.40 0.031% * 2.3014% (0.45 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 THR 41 19.15 +/- 0.58 0.005% * 0.3122% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1925 (2.21, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.431, support = 0.0198, residual support = 24.4: T HG3 GLU- 36 - QG2 THR 41 4.72 +/- 0.70 90.839% * 16.6300% (0.44 0.02 25.56) = 95.269% kept QG GLU- 89 - QG2 THR 41 7.84 +/- 0.81 7.170% * 8.1670% (0.22 0.02 0.02) = 3.693% kept HG2 GLN 49 - QG2 THR 41 10.52 +/- 0.74 1.124% * 10.1767% (0.27 0.02 0.02) = 0.722% QG GLU- 94 - QG2 THR 41 13.39 +/- 0.93 0.218% * 4.1838% (0.11 0.02 0.02) = 0.058% HG LEU 68 - QG2 THR 41 15.55 +/- 0.64 0.089% * 8.1670% (0.22 0.02 0.02) = 0.046% QG GLU- 98 - QG2 THR 41 14.36 +/- 2.16 0.188% * 3.7355% (0.10 0.02 0.02) = 0.044% HB2 MET 26 - QG2 THR 41 15.60 +/- 0.36 0.086% * 8.1670% (0.22 0.02 0.02) = 0.044% HG2 PRO 23 - QG2 THR 41 17.49 +/- 0.36 0.043% * 14.0146% (0.37 0.02 0.02) = 0.038% QG GLU- 101 - QG2 THR 41 16.61 +/- 3.09 0.106% * 4.6650% (0.12 0.02 0.02) = 0.031% HG3 GLU- 19 - QG2 THR 41 16.30 +/- 0.55 0.070% * 6.2972% (0.17 0.02 0.02) = 0.028% HB2 LEU 68 - QG2 THR 41 16.85 +/- 0.49 0.058% * 6.2972% (0.17 0.02 0.02) = 0.023% HG2 GLU- 3 - QG2 THR 41 22.68 +/- 0.92 0.009% * 9.4992% (0.25 0.02 0.02) = 0.005% Distance limit 3.92 A violated in 17 structures by 0.78 A, eliminated. Peak unassigned. Peak 1926 (1.75, 0.96, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.359, support = 0.0196, residual support = 0.115: HB2 LEU 37 - QG2 THR 41 7.86 +/- 0.61 35.125% * 15.5827% (0.42 0.02 0.15) = 62.425% kept HD2 LYS+ 34 - QG2 THR 41 10.33 +/- 0.73 6.888% * 16.4729% (0.45 0.02 0.02) = 12.942% kept HG LEU 37 - QG2 THR 41 8.08 +/- 0.60 30.390% * 2.5417% (0.07 0.02 0.15) = 8.810% kept HD2 LYS+ 33 - QG2 THR 41 8.80 +/- 1.02 20.390% * 3.2600% (0.09 0.02 0.02) = 7.581% kept QD1 LEU 71 - QG2 THR 41 12.47 +/- 0.26 2.238% * 13.7593% (0.37 0.02 0.02) = 3.512% kept QB ARG+ 78 - QG2 THR 41 13.33 +/- 0.32 1.527% * 14.7734% (0.40 0.02 0.02) = 2.573% kept HB3 LEU 71 - QG2 THR 41 15.57 +/- 0.28 0.598% * 16.4363% (0.45 0.02 0.02) = 1.121% HB2 LEU 61 - QG2 THR 41 12.15 +/- 0.38 2.767% * 2.8849% (0.08 0.02 0.02) = 0.910% QB LYS+ 109 - QG2 THR 41 30.09 +/- 7.04 0.078% * 14.2890% (0.39 0.02 0.02) = 0.127% Distance limit 3.36 A violated in 20 structures by 3.25 A, eliminated. Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 4.51, residual support = 19.3: T HB2 MET 46 - QG2 THR 41 4.07 +/- 0.80 57.064% * 65.5575% (0.27 4.52 16.99) = 72.631% kept T HB3 GLU- 36 - QG2 THR 41 4.76 +/- 1.05 42.505% * 33.1650% (0.14 4.49 25.56) = 27.369% kept HB2 LYS+ 33 - QG2 THR 41 9.58 +/- 0.45 0.329% * 0.0738% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 THR 41 16.19 +/- 0.29 0.013% * 0.4690% (0.44 0.02 0.02) = 0.000% HB3 GLU- 19 - QG2 THR 41 15.59 +/- 0.32 0.016% * 0.3656% (0.34 0.02 0.02) = 0.000% QB GLU- 94 - QG2 THR 41 12.77 +/- 0.71 0.059% * 0.0738% (0.07 0.02 0.02) = 0.000% HG3 PRO 23 - QG2 THR 41 16.98 +/- 0.33 0.010% * 0.1477% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - QG2 THR 41 19.39 +/- 0.60 0.004% * 0.1477% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.10 A, kept. Peak 1928 (5.09, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.218, support = 3.19, residual support = 17.0: T HA MET 46 - QG2 THR 41 3.59 +/- 0.35 98.037% * 99.7143% (0.22 3.19 16.99) = 99.994% kept HA THR 11 - QG2 THR 41 7.01 +/- 0.40 1.963% * 0.2857% (0.10 0.02 0.02) = 0.006% Distance limit 4.06 A violated in 1 structures by 0.02 A, kept. Peak 1929 (0.98, 4.42, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.82, support = 3.54, residual support = 37.9: QG2 THR 41 - HB THR 42 4.23 +/- 0.27 50.913% * 37.1034% (0.90 3.15 37.30) = 59.849% kept QG2 VAL 43 - HB THR 42 5.25 +/- 0.50 17.014% * 49.0271% (0.93 4.06 38.89) = 26.427% kept QG1 VAL 43 - HB THR 42 4.89 +/- 0.85 31.913% * 13.5736% (0.24 4.26 38.89) = 13.724% kept QG2 THR 10 - HB THR 42 14.67 +/- 0.45 0.028% * 0.2511% (0.96 0.02 0.02) = 0.000% QG1 VAL 38 - HB THR 42 11.26 +/- 0.36 0.133% * 0.0447% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1930 (1.77, 3.69, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 0.0187, residual support = 0.415: HB2 LEU 61 - HA VAL 43 11.36 +/- 0.45 16.368% * 19.3657% (1.00 0.02 0.02) = 41.730% kept HD2 LYS+ 34 - HA VAL 43 9.11 +/- 0.97 59.299% * 3.3915% (0.18 0.02 1.52) = 26.476% kept QD1 LEU 71 - HA VAL 43 11.54 +/- 0.28 13.675% * 8.6823% (0.45 0.02 0.02) = 15.630% kept HD2 LYS+ 20 - HA VAL 43 14.17 +/- 0.49 4.006% * 18.3192% (0.95 0.02 0.02) = 9.662% kept QB ARG+ 78 - HA VAL 43 15.33 +/- 0.38 2.591% * 7.2682% (0.38 0.02 0.02) = 2.479% HB3 LYS+ 66 - HA VAL 43 18.49 +/- 0.44 0.806% * 17.8768% (0.92 0.02 0.02) = 1.897% HB3 LEU 71 - HA VAL 43 15.05 +/- 0.32 2.831% * 3.8324% (0.20 0.02 0.02) = 1.428% QB GLU- 3 - HA VAL 43 21.15 +/- 0.40 0.360% * 13.3024% (0.69 0.02 0.02) = 0.631% QB LYS+ 109 - HA VAL 43 34.50 +/- 7.03 0.063% * 7.9615% (0.41 0.02 0.02) = 0.066% Distance limit 3.39 A violated in 20 structures by 4.96 A, eliminated. Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.11, residual support = 80.7: O T QG1 VAL 43 - HA VAL 43 2.67 +/- 0.49 88.431% * 98.0086% (0.97 4.12 80.71) = 99.979% kept QG2 THR 41 - HA VAL 43 3.93 +/- 0.26 11.352% * 0.1523% (0.31 0.02 0.02) = 0.020% QG1 VAL 38 - HA VAL 43 8.45 +/- 0.47 0.157% * 0.4925% (1.00 0.02 0.02) = 0.001% QG2 THR 62 - HA VAL 43 10.11 +/- 0.64 0.042% * 0.3772% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 43 11.60 +/- 0.56 0.017% * 0.4930% (1.00 0.02 0.02) = 0.000% QG2 THR 106 - HA VAL 43 27.54 +/- 6.26 0.001% * 0.4763% (0.97 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 1932 (0.97, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.4, residual support = 80.7: O T QG2 VAL 43 - HA VAL 43 2.83 +/- 0.30 84.945% * 98.9952% (1.00 4.41 80.71) = 99.941% kept QG2 THR 41 - HA VAL 43 3.93 +/- 0.26 15.030% * 0.3271% (0.73 0.02 0.02) = 0.058% QG2 THR 10 - HA VAL 43 11.60 +/- 0.56 0.023% * 0.4402% (0.98 0.02 0.02) = 0.000% T HG LEU 57 - HA VAL 43 17.89 +/- 0.57 0.002% * 0.1252% (0.28 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA VAL 43 22.41 +/- 0.88 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.05 A, kept. Peak 1933 (1.01, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 4.11, residual support = 80.7: O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.01 99.633% * 98.0075% (0.46 4.11 80.71) = 99.999% kept QG2 THR 41 - HB VAL 43 5.60 +/- 0.37 0.316% * 0.1524% (0.15 0.02 0.02) = 0.000% T QG1 VAL 38 - HB VAL 43 8.16 +/- 1.00 0.039% * 0.4928% (0.47 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 43 10.69 +/- 1.14 0.009% * 0.3774% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 43 12.57 +/- 0.92 0.003% * 0.4933% (0.47 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 43 26.55 +/- 6.01 0.000% * 0.4766% (0.46 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.97, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.436, support = 4.41, residual support = 80.7: O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.675% * 98.8539% (0.44 4.41 80.71) = 99.999% kept QG2 THR 41 - HB VAL 43 5.60 +/- 0.37 0.322% * 0.2558% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HB VAL 43 12.57 +/- 0.92 0.003% * 0.4725% (0.46 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 43 18.94 +/- 1.13 0.000% * 0.2180% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 21.82 +/- 1.27 0.000% * 0.1999% (0.19 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1935 (1.76, 0.97, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 0.0195, residual support = 1.12: HD2 LYS+ 34 - QG2 VAL 43 5.98 +/- 0.71 61.508% * 12.2405% (0.76 0.02 1.52) = 65.338% kept HB2 LEU 37 - QG2 VAL 43 7.24 +/- 0.64 22.443% * 9.0680% (0.57 0.02 0.71) = 17.661% kept QD1 LEU 71 - QG2 VAL 43 8.48 +/- 0.68 7.726% * 15.8751% (0.99 0.02 0.02) = 10.643% kept HB2 LEU 61 - QG2 VAL 43 9.18 +/- 0.78 5.036% * 8.4268% (0.53 0.02 0.02) = 3.683% kept HB3 LEU 71 - QG2 VAL 43 11.65 +/- 0.84 1.131% * 12.8253% (0.80 0.02 0.02) = 1.258% QB ARG+ 78 - QG2 VAL 43 13.45 +/- 0.59 0.460% * 15.4574% (0.97 0.02 0.02) = 0.617% HD2 LYS+ 20 - QG2 VAL 43 11.36 +/- 0.41 1.262% * 5.4635% (0.34 0.02 0.02) = 0.598% HB3 LYS+ 66 - QG2 VAL 43 13.69 +/- 0.83 0.419% * 4.9436% (0.31 0.02 0.02) = 0.180% QB LYS+ 109 - QG2 VAL 43 27.57 +/- 5.15 0.015% * 15.6997% (0.98 0.02 0.02) = 0.020% Distance limit 3.19 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.921, support = 0.844, residual support = 2.24: QB LYS+ 32 - QG2 VAL 43 2.44 +/- 0.81 82.404% * 46.7954% (0.99 0.75 2.24) = 83.599% kept HG2 LYS+ 32 - QG2 VAL 43 3.42 +/- 0.99 16.039% * 47.1427% (0.57 1.32 2.24) = 16.392% kept HB2 LEU 35 - QG2 VAL 43 5.50 +/- 0.84 0.847% * 0.2492% (0.20 0.02 6.20) = 0.005% HG LEU 35 - QG2 VAL 43 6.44 +/- 0.51 0.451% * 0.2492% (0.20 0.02 6.20) = 0.002% HB VAL 82 - QG2 VAL 43 9.89 +/- 0.63 0.036% * 1.2479% (0.99 0.02 0.02) = 0.001% QB GLU- 98 - QG2 VAL 43 9.33 +/- 1.78 0.195% * 0.2205% (0.18 0.02 0.02) = 0.001% QB GLU- 60 - QG2 VAL 43 10.80 +/- 0.72 0.019% * 0.5645% (0.45 0.02 0.02) = 0.000% HB2 LEU 50 - QG2 VAL 43 13.88 +/- 0.75 0.004% * 0.8648% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 43 15.58 +/- 0.89 0.002% * 0.9142% (0.73 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 43 17.84 +/- 0.63 0.001% * 1.2341% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 43 15.93 +/- 0.76 0.002% * 0.5176% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.03 A, kept. Peak 1937 (4.85, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.727, support = 0.0197, residual support = 0.0197: HA ASP- 83 - QG2 VAL 43 7.71 +/- 0.21 81.544% * 18.1165% (0.69 0.02 0.02) = 78.306% kept HA ILE 79 - QG2 VAL 43 10.98 +/- 0.67 10.270% * 26.3155% (1.00 0.02 0.02) = 14.326% kept HA THR 10 - QG2 VAL 43 12.25 +/- 0.49 5.192% * 21.1187% (0.80 0.02 0.02) = 5.812% kept HA ASN 12 - QG2 VAL 43 13.57 +/- 0.51 2.846% * 8.9964% (0.34 0.02 0.02) = 1.357% HA ASP- 54 - QG2 VAL 43 22.13 +/- 0.62 0.148% * 25.4528% (0.97 0.02 0.02) = 0.199% Distance limit 3.88 A violated in 20 structures by 3.62 A, eliminated. Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.67, residual support = 68.3: HA ASP- 44 - QG2 VAL 43 3.31 +/- 0.36 98.713% * 98.4893% (0.98 3.67 68.27) = 99.997% kept HA THR 62 - QG2 VAL 43 8.24 +/- 0.96 0.515% * 0.3321% (0.61 0.02 0.02) = 0.002% HA MET 96 - QG2 VAL 43 9.21 +/- 2.16 0.646% * 0.0845% (0.15 0.02 0.02) = 0.001% HA ASP- 90 - QG2 VAL 43 11.68 +/- 1.06 0.068% * 0.2454% (0.45 0.02 0.02) = 0.000% HA ALA 13 - QG2 VAL 43 13.26 +/- 0.65 0.032% * 0.4910% (0.90 0.02 0.02) = 0.000% T HA THR 14 - QG2 VAL 43 14.73 +/- 0.62 0.016% * 0.1522% (0.28 0.02 0.02) = 0.000% HA MET 102 - QG2 VAL 43 16.70 +/- 2.62 0.010% * 0.2055% (0.38 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1939 (3.88, 1.00, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.36, residual support = 6.19: HA LYS+ 33 - QG1 VAL 43 2.15 +/- 0.39 99.458% * 95.7639% (0.84 3.36 6.19) = 99.997% kept T HB3 SER 45 - QG1 VAL 43 7.25 +/- 0.23 0.113% * 0.6457% (0.95 0.02 17.43) = 0.001% HB THR 41 - QG1 VAL 43 7.19 +/- 0.76 0.160% * 0.3591% (0.53 0.02 0.02) = 0.001% HA VAL 39 - QG1 VAL 43 7.92 +/- 1.28 0.125% * 0.4140% (0.61 0.02 0.02) = 0.001% T HA VAL 38 - QG1 VAL 43 8.31 +/- 1.05 0.069% * 0.5217% (0.76 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 43 8.69 +/- 0.85 0.043% * 0.3591% (0.53 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 43 9.33 +/- 0.58 0.025% * 0.1520% (0.22 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 43 12.65 +/- 0.92 0.005% * 0.6457% (0.95 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 43 14.84 +/- 0.58 0.002% * 0.5921% (0.87 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 43 29.20 +/- 6.28 0.000% * 0.5466% (0.80 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1940 (7.25, 3.69, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.63, residual support = 29.2: HN MET 46 - HA VAL 43 3.40 +/- 0.32 98.729% * 99.7521% (0.99 5.63 29.22) = 99.999% kept QE PHE 91 - HA VAL 43 8.08 +/- 2.16 1.215% * 0.0484% (0.14 0.02 0.02) = 0.001% HN ASP- 63 - HA VAL 43 12.67 +/- 0.33 0.042% * 0.0892% (0.25 0.02 0.02) = 0.000% QD PHE 16 - HA VAL 43 15.13 +/- 0.79 0.014% * 0.1104% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1941 (8.02, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 7.26, residual support = 68.3: O HN ASP- 44 - HA VAL 43 3.56 +/- 0.06 99.944% * 99.5432% (0.87 7.26 68.27) = 100.000% kept HN LYS+ 92 - HA VAL 43 12.79 +/- 0.91 0.052% * 0.1663% (0.53 0.02 0.02) = 0.000% HN ALA 24 - HA VAL 43 19.61 +/- 0.31 0.004% * 0.0879% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 43 37.62 +/- 7.83 0.000% * 0.1538% (0.49 0.02 0.02) = 0.000% HN VAL 114 - HA VAL 43 51.38 +/- 9.54 0.000% * 0.0488% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1942 (8.90, 3.69, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.82, residual support = 80.7: O HN VAL 43 - HA VAL 43 2.80 +/- 0.05 99.997% * 99.8695% (0.90 5.82 80.71) = 100.000% kept HN LEU 7 - HA VAL 43 16.38 +/- 0.23 0.003% * 0.1305% (0.34 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.436, support = 0.02, residual support = 62.3: HN ASP- 44 - HB VAL 43 3.90 +/- 0.43 67.975% * 35.8045% (0.47 0.02 68.27) = 90.462% kept HN LEU 35 - HB VAL 43 4.75 +/- 0.76 31.908% * 7.9891% (0.11 0.02 6.20) = 9.475% kept HN LYS+ 92 - HB VAL 43 14.21 +/- 1.36 0.043% * 28.7338% (0.38 0.02 0.02) = 0.046% HN PHE 91 - HB VAL 43 12.79 +/- 1.32 0.073% * 6.2844% (0.08 0.02 0.02) = 0.017% HN LYS+ 109 - HB VAL 43 36.46 +/- 7.60 0.000% * 8.9478% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB VAL 43 50.34 +/- 9.35 0.000% * 12.2404% (0.16 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.08 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 5.82, residual support = 80.7: O HN VAL 43 - HB VAL 43 2.93 +/- 0.48 99.994% * 99.8696% (0.42 5.82 80.71) = 100.000% kept HN LEU 7 - HB VAL 43 15.75 +/- 0.65 0.006% * 0.1304% (0.16 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1945 (7.33, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 0.0197, residual support = 0.0197: HN THR 41 - QG1 VAL 43 5.87 +/- 0.81 53.744% * 32.9664% (0.97 0.02 0.02) = 61.464% kept HN VAL 38 - QG1 VAL 43 6.12 +/- 1.03 43.272% * 24.8050% (0.73 0.02 0.02) = 37.235% kept HN THR 14 - QG1 VAL 43 12.08 +/- 1.62 0.732% * 26.1057% (0.76 0.02 0.02) = 0.663% HD22 ASN 12 - QG1 VAL 43 11.04 +/- 1.35 1.379% * 8.5178% (0.25 0.02 0.02) = 0.407% QE PHE 16 - QG1 VAL 43 12.03 +/- 1.55 0.873% * 7.6051% (0.22 0.02 0.02) = 0.230% Distance limit 3.62 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 1946 (8.90, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.33, residual support = 80.7: HN VAL 43 - QG1 VAL 43 2.24 +/- 0.60 99.990% * 99.8574% (0.90 5.33 80.71) = 100.000% kept HN LEU 7 - QG1 VAL 43 13.44 +/- 1.34 0.010% * 0.1426% (0.34 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.02 A, kept. Peak 1947 (8.90, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.02, residual support = 80.7: HN VAL 43 - QG2 VAL 43 2.93 +/- 0.86 99.972% * 72.4455% (0.90 0.02 80.71) = 99.990% kept HN LEU 7 - QG2 VAL 43 13.32 +/- 0.50 0.028% * 27.5545% (0.34 0.02 0.02) = 0.010% Distance limit 3.06 A violated in 11 structures by 0.32 A, eliminated. Peak unassigned. Peak 1948 (8.03, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 7.85, residual support = 68.3: HN ASP- 44 - QG2 VAL 43 2.87 +/- 0.41 88.476% * 99.5455% (1.00 7.85 68.27) = 99.993% kept HN LEU 35 - QG2 VAL 43 4.31 +/- 0.33 11.443% * 0.0566% (0.22 0.02 6.20) = 0.007% HN LYS+ 92 - QG2 VAL 43 11.57 +/- 0.92 0.032% * 0.2034% (0.80 0.02 0.02) = 0.000% HN PHE 91 - QG2 VAL 43 10.70 +/- 0.85 0.048% * 0.0445% (0.18 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 43 30.00 +/- 5.74 0.000% * 0.0634% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QG2 VAL 43 41.62 +/- 7.11 0.000% * 0.0867% (0.34 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 2 structures by 0.06 A, kept. Peak 1949 (8.04, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.837, support = 5.86, residual support = 57.0: HN ASP- 44 - QG1 VAL 43 3.10 +/- 1.10 59.704% * 74.9282% (0.92 6.23 68.27) = 81.902% kept HN LEU 35 - QG1 VAL 43 4.18 +/- 1.18 40.248% * 24.5603% (0.45 4.20 6.20) = 18.098% kept HN LYS+ 92 - QG1 VAL 43 12.49 +/- 0.93 0.014% * 0.2555% (0.98 0.02 0.02) = 0.000% HN PHE 91 - QG1 VAL 43 11.19 +/- 1.16 0.034% * 0.0978% (0.38 0.02 0.02) = 0.000% HN VAL 114 - QG1 VAL 43 41.49 +/- 7.64 0.000% * 0.1581% (0.61 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1950 (7.71, 0.97, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 0.02, residual support = 16.7: HN LYS+ 34 - QG2 VAL 43 4.31 +/- 0.38 82.163% * 16.2842% (0.31 0.02 1.52) = 59.234% kept HN THR 42 - QG2 VAL 43 6.11 +/- 0.81 17.753% * 51.7152% (0.98 0.02 38.89) = 40.646% kept HN VAL 73 - QG2 VAL 43 13.50 +/- 0.79 0.085% * 32.0005% (0.61 0.02 0.02) = 0.120% Distance limit 3.56 A violated in 19 structures by 0.57 A, eliminated. Peak unassigned. Peak 1951 (7.33, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.844, support = 0.0195, residual support = 0.0195: HN THR 41 - QG2 VAL 43 7.01 +/- 0.71 48.224% * 32.9664% (0.97 0.02 0.02) = 56.654% kept HN VAL 38 - QG2 VAL 43 7.02 +/- 0.36 46.305% * 24.8050% (0.73 0.02 0.02) = 40.932% kept HN THR 14 - QG2 VAL 43 12.85 +/- 0.49 1.273% * 26.1057% (0.76 0.02 0.02) = 1.184% HD22 ASN 12 - QG2 VAL 43 11.41 +/- 0.52 2.829% * 8.5178% (0.25 0.02 0.02) = 0.859% QE PHE 16 - QG2 VAL 43 12.85 +/- 0.99 1.370% * 7.6051% (0.22 0.02 0.02) = 0.371% Distance limit 3.84 A violated in 20 structures by 2.39 A, eliminated. Peak unassigned. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.543, support = 0.0198, residual support = 0.0198: HE3 LYS+ 32 - HB2 ASP- 44 7.13 +/- 0.65 41.890% * 6.8029% (0.36 0.02 0.02) = 32.935% kept HB3 ASP- 93 - HB2 ASP- 44 7.49 +/- 1.27 36.858% * 6.8029% (0.36 0.02 0.02) = 28.978% kept QB ASN 29 - HB2 ASP- 44 8.68 +/- 0.67 12.251% * 15.9696% (0.86 0.02 0.02) = 22.611% kept QE LYS+ 99 - HB2 ASP- 44 13.47 +/- 4.37 8.129% * 15.6534% (0.84 0.02 0.02) = 14.705% kept QB MET 102 - HB2 ASP- 44 16.90 +/- 4.15 0.577% * 7.4188% (0.40 0.02 0.02) = 0.494% HB3 HIS 80 - HB2 ASP- 44 18.13 +/- 0.34 0.156% * 8.0546% (0.43 0.02 0.02) = 0.145% HB3 ASP- 70 - HB2 ASP- 44 21.16 +/- 0.98 0.060% * 8.0546% (0.43 0.02 0.02) = 0.056% HB3 ASP- 6 - HB2 ASP- 44 26.12 +/- 0.34 0.018% * 15.2754% (0.82 0.02 0.02) = 0.031% HB3 TYR 5 - HB2 ASP- 44 22.13 +/- 0.43 0.047% * 4.6009% (0.25 0.02 0.02) = 0.025% HB3 ASP- 75 - HB2 ASP- 44 26.98 +/- 0.67 0.014% * 11.3667% (0.61 0.02 0.02) = 0.019% Distance limit 2.40 A violated in 20 structures by 3.65 A, eliminated. Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.307, support = 0.0198, residual support = 22.2: HB2 MET 46 - HB2 ASP- 44 7.53 +/- 0.78 53.294% * 11.2995% (0.36 0.02 29.54) = 70.937% kept HB3 GLU- 36 - HB2 ASP- 44 7.96 +/- 0.67 40.410% * 4.8135% (0.16 0.02 5.51) = 22.913% kept QB GLU- 94 - HB2 ASP- 44 11.18 +/- 1.11 5.658% * 7.6419% (0.25 0.02 0.02) = 5.094% kept HB2 LEU 71 - HB2 ASP- 44 18.85 +/- 0.60 0.208% * 27.2419% (0.88 0.02 0.02) = 0.666% HB2 LYS+ 66 - HB2 ASP- 44 18.71 +/- 0.83 0.221% * 5.4393% (0.18 0.02 0.02) = 0.142% HB3 GLU- 19 - HB2 ASP- 44 24.33 +/- 0.37 0.044% * 25.3720% (0.82 0.02 0.02) = 0.130% HG3 PRO 23 - HB2 ASP- 44 20.09 +/- 0.46 0.140% * 4.8135% (0.16 0.02 0.02) = 0.080% HB3 GLN 56 - HB2 ASP- 44 26.80 +/- 0.65 0.025% * 13.3785% (0.43 0.02 0.02) = 0.039% Distance limit 3.37 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 43.0: O HA ASP- 44 - HB3 ASP- 44 2.86 +/- 0.02 99.953% * 98.7421% (0.88 3.60 42.95) = 100.000% kept HA THR 62 - HB3 ASP- 44 11.74 +/- 0.76 0.023% * 0.2277% (0.36 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 44 12.72 +/- 1.62 0.017% * 0.1540% (0.25 0.02 0.02) = 0.000% HA MET 102 - HB3 ASP- 44 18.71 +/- 4.32 0.004% * 0.3136% (0.50 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 44 16.83 +/- 1.03 0.003% * 0.4022% (0.64 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 44 19.58 +/- 0.98 0.001% * 0.0855% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 23.89 +/- 0.45 0.000% * 0.0750% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.3, residual support = 43.0: O HA ASP- 44 - HB2 ASP- 44 2.91 +/- 0.02 99.923% * 98.6297% (0.88 3.30 42.95) = 100.000% kept HA THR 62 - HB2 ASP- 44 11.26 +/- 0.77 0.033% * 0.2481% (0.36 0.02 0.02) = 0.000% HA ASP- 90 - HB2 ASP- 44 11.46 +/- 1.64 0.036% * 0.1678% (0.25 0.02 0.02) = 0.000% HA MET 102 - HB2 ASP- 44 19.18 +/- 4.63 0.004% * 0.3416% (0.50 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 44 16.88 +/- 0.99 0.003% * 0.4381% (0.64 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 44 19.94 +/- 0.92 0.001% * 0.0931% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 24.21 +/- 0.44 0.000% * 0.0817% (0.12 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.31, residual support = 43.0: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.991% * 99.0523% (0.86 3.31 42.95) = 100.000% kept HB2 ASP- 93 - HB3 ASP- 44 8.92 +/- 1.52 0.009% * 0.5376% (0.77 0.02 0.02) = 0.000% HB3 PHE 51 - HB3 ASP- 44 23.30 +/- 0.25 0.000% * 0.3016% (0.43 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 26.87 +/- 0.58 0.000% * 0.1085% (0.16 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.751, support = 5.6, residual support = 43.0: O HN ASP- 44 - HA ASP- 44 2.73 +/- 0.02 99.976% * 99.4085% (0.75 5.60 42.95) = 100.000% kept HN LYS+ 92 - HA ASP- 44 11.24 +/- 0.94 0.024% * 0.2153% (0.46 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 20.87 +/- 0.53 0.001% * 0.1138% (0.24 0.02 0.02) = 0.000% HN LYS+ 109 - HA ASP- 44 36.35 +/- 6.74 0.000% * 0.1992% (0.42 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 50.54 +/- 8.27 0.000% * 0.0631% (0.13 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 6.26, residual support = 49.1: HN SER 45 - HB2 ASP- 44 3.46 +/- 0.18 99.735% * 99.3594% (0.54 6.26 49.09) = 99.999% kept HN LEU 37 - HB2 ASP- 44 11.37 +/- 0.20 0.082% * 0.4951% (0.84 0.02 0.02) = 0.000% HN GLU- 36 - HB2 ASP- 44 9.94 +/- 0.17 0.184% * 0.1455% (0.25 0.02 5.51) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.08, residual support = 43.0: O HN ASP- 44 - HB2 ASP- 44 3.22 +/- 0.04 99.795% * 99.2995% (0.88 5.08 42.95) = 100.000% kept HN LYS+ 92 - HB2 ASP- 44 11.92 +/- 1.00 0.044% * 0.3136% (0.71 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 44 10.56 +/- 1.34 0.107% * 0.0686% (0.16 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 44 11.32 +/- 0.27 0.053% * 0.0872% (0.20 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 36.00 +/- 7.50 0.000% * 0.0976% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 50.23 +/- 8.67 0.000% * 0.1336% (0.30 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.69, residual support = 43.0: O HN ASP- 44 - HB3 ASP- 44 2.01 +/- 0.01 99.990% * 99.3737% (0.88 5.69 42.95) = 100.000% kept HN LEU 35 - HB3 ASP- 44 10.20 +/- 0.29 0.006% * 0.0779% (0.20 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 ASP- 44 13.24 +/- 0.96 0.001% * 0.2803% (0.71 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 44 11.84 +/- 1.30 0.003% * 0.0613% (0.16 0.02 0.02) = 0.000% HN LYS+ 109 - HB3 ASP- 44 35.26 +/- 7.43 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 49.49 +/- 8.60 0.000% * 0.1194% (0.30 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.401, support = 0.0193, residual support = 0.0193: HN ASP- 93 - HB3 ASP- 44 10.30 +/- 1.45 85.848% * 9.3503% (0.30 0.02 0.02) = 71.611% kept HN ASP- 90 - HB3 ASP- 44 14.65 +/- 1.19 12.158% * 22.8959% (0.74 0.02 0.02) = 24.834% kept HN ASP- 70 - HB3 ASP- 44 21.54 +/- 0.71 1.317% * 16.6259% (0.54 0.02 0.02) = 1.953% HN ASP- 52 - HB3 ASP- 44 25.00 +/- 0.30 0.524% * 27.3505% (0.88 0.02 0.02) = 1.278% HN THR 111 - HB3 ASP- 44 40.78 +/- 8.50 0.153% * 23.7774% (0.77 0.02 0.02) = 0.324% Distance limit 3.83 A violated in 20 structures by 6.21 A, eliminated. Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.819, support = 6.93, residual support = 49.1: HN SER 45 - HB3 ASP- 44 3.56 +/- 0.16 99.310% * 99.5188% (0.82 6.93 49.09) = 99.998% kept HN GLU- 36 - HB3 ASP- 44 8.75 +/- 0.20 0.477% * 0.3050% (0.87 0.02 5.51) = 0.001% HN LEU 37 - HB3 ASP- 44 10.00 +/- 0.26 0.213% * 0.1762% (0.50 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 3.0, residual support = 56.7: O T HA SER 45 - HB2 SER 45 2.99 +/- 0.03 98.800% * 96.4017% (0.98 3.00 56.75) = 99.994% kept HA THR 41 - HB2 SER 45 6.52 +/- 0.38 0.985% * 0.5158% (0.78 0.02 6.05) = 0.005% HA PHE 91 - HB2 SER 45 10.67 +/- 0.97 0.058% * 0.6384% (0.97 0.02 0.02) = 0.000% HA ASP- 93 - HB2 SER 45 10.36 +/- 1.10 0.088% * 0.1606% (0.24 0.02 0.02) = 0.000% HB THR 11 - HB2 SER 45 10.95 +/- 0.29 0.042% * 0.2417% (0.37 0.02 0.02) = 0.000% T HA TYR 100 - HB2 SER 45 18.66 +/- 4.59 0.008% * 0.4424% (0.67 0.02 0.02) = 0.000% HA MET 96 - HB2 SER 45 14.10 +/- 2.17 0.015% * 0.1128% (0.17 0.02 0.02) = 0.000% HB THR 10 - HB2 SER 45 16.71 +/- 0.23 0.003% * 0.2648% (0.40 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 SER 45 20.41 +/- 0.36 0.001% * 0.6441% (0.98 0.02 0.02) = 0.000% HA PRO 23 - HB2 SER 45 24.00 +/- 0.32 0.000% * 0.5777% (0.88 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1969 (4.53, 3.88, 23.10 ppm): 20 chemical-shift based assignments, quality = 0.963, support = 3.25, residual support = 56.7: O T HA SER 45 - HB3 SER 45 2.63 +/- 0.18 99.261% * 95.9063% (0.96 3.25 56.75) = 99.998% kept T HA THR 41 - HB3 SER 45 7.45 +/- 0.63 0.256% * 0.4737% (0.77 0.02 6.05) = 0.001% HA PHE 91 - HB3 SER 45 9.40 +/- 0.99 0.067% * 0.5863% (0.96 0.02 0.02) = 0.000% HA ASP- 93 - HB3 SER 45 9.78 +/- 1.16 0.064% * 0.1475% (0.24 0.02 0.02) = 0.000% HB THR 11 - HA VAL 38 7.65 +/- 0.44 0.191% * 0.0450% (0.07 0.02 0.99) = 0.000% HA THR 41 - HA VAL 38 9.21 +/- 0.14 0.058% * 0.0960% (0.16 0.02 0.02) = 0.000% HB THR 11 - HB3 SER 45 10.87 +/- 0.67 0.025% * 0.2220% (0.36 0.02 0.02) = 0.000% HA LYS+ 20 - HA VAL 38 9.79 +/- 0.40 0.041% * 0.1198% (0.20 0.02 0.02) = 0.000% HB THR 10 - HA VAL 38 11.19 +/- 0.72 0.020% * 0.0493% (0.08 0.02 0.02) = 0.000% T HA TYR 100 - HB3 SER 45 19.54 +/- 4.91 0.002% * 0.4063% (0.66 0.02 0.02) = 0.000% HA MET 96 - HB3 SER 45 14.39 +/- 2.14 0.006% * 0.1036% (0.17 0.02 0.02) = 0.000% HB THR 10 - HB3 SER 45 16.47 +/- 0.47 0.002% * 0.2432% (0.40 0.02 0.02) = 0.000% T HA SER 45 - HA VAL 38 14.95 +/- 0.27 0.003% * 0.1196% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 SER 45 21.02 +/- 0.41 0.000% * 0.5916% (0.97 0.02 0.02) = 0.000% HA PRO 23 - HA VAL 38 18.32 +/- 0.40 0.001% * 0.1075% (0.18 0.02 0.02) = 0.000% HA PRO 23 - HB3 SER 45 24.59 +/- 0.28 0.000% * 0.5305% (0.87 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 38 20.19 +/- 1.12 0.001% * 0.1188% (0.19 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 38 19.83 +/- 0.70 0.001% * 0.0299% (0.05 0.02 0.02) = 0.000% T HA TYR 100 - HA VAL 38 25.04 +/- 3.56 0.000% * 0.0823% (0.13 0.02 0.02) = 0.000% HA MET 96 - HA VAL 38 22.09 +/- 2.45 0.000% * 0.0210% (0.03 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1970 (1.22, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.9, residual support = 29.4: QG2 THR 85 - HB2 SER 45 3.49 +/- 0.27 99.959% * 99.5298% (0.93 3.90 29.41) = 100.000% kept QG2 THR 10 - HB2 SER 45 13.76 +/- 0.28 0.029% * 0.3357% (0.61 0.02 0.02) = 0.000% HB3 LEU 61 - HB2 SER 45 15.78 +/- 0.44 0.013% * 0.1345% (0.24 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1971 (0.96, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.365, support = 3.82, residual support = 6.89: QG2 THR 41 - HB2 SER 45 3.80 +/- 0.11 95.684% * 35.5181% (0.33 3.88 6.05) = 92.639% kept QG2 VAL 43 - HB2 SER 45 6.44 +/- 0.30 4.266% * 63.2900% (0.75 3.08 17.43) = 7.360% kept QG2 THR 10 - HB2 SER 45 13.76 +/- 0.28 0.044% * 0.5188% (0.95 0.02 0.02) = 0.001% HG LEU 57 - HB2 SER 45 19.56 +/- 0.56 0.005% * 0.3474% (0.63 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 SER 45 26.98 +/- 0.96 0.001% * 0.3257% (0.59 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 1972 (0.84, 4.08, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 5.25, residual support = 57.8: QG1 VAL 84 - HB2 SER 45 3.58 +/- 0.24 81.164% * 43.4981% (0.98 4.85 57.81) = 79.470% kept QG2 VAL 84 - HB2 SER 45 4.79 +/- 0.31 16.527% * 55.1616% (0.88 6.84 57.81) = 20.521% kept QG2 VAL 39 - HB2 SER 45 6.71 +/- 0.33 1.978% * 0.1795% (0.98 0.02 0.02) = 0.008% QD2 LEU 37 - HB2 SER 45 10.46 +/- 0.76 0.143% * 0.1307% (0.71 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 SER 45 12.21 +/- 0.36 0.053% * 0.1799% (0.98 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 SER 45 11.99 +/- 0.21 0.058% * 0.1561% (0.85 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 SER 45 13.75 +/- 0.47 0.026% * 0.1764% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HB2 SER 45 13.76 +/- 0.28 0.026% * 0.1290% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 SER 45 16.57 +/- 0.32 0.008% * 0.1441% (0.78 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 SER 45 17.74 +/- 0.25 0.006% * 0.0740% (0.40 0.02 0.02) = 0.000% HG LEU 71 - HB2 SER 45 19.88 +/- 0.42 0.003% * 0.1307% (0.71 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 SER 45 16.63 +/- 0.56 0.008% * 0.0401% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 1973 (1.21, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 4.18, residual support = 29.4: T QG2 THR 85 - HB3 SER 45 3.39 +/- 0.39 99.428% * 99.2236% (0.70 4.18 29.41) = 99.999% kept HG13 ILE 48 - HB3 SER 45 10.08 +/- 0.89 0.174% * 0.1455% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 9.79 +/- 0.82 0.225% * 0.0851% (0.13 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.44 +/- 0.47 0.031% * 0.4201% (0.62 0.02 0.02) = 0.000% T QG2 THR 85 - HA VAL 38 11.50 +/- 1.07 0.100% * 0.0962% (0.14 0.02 0.02) = 0.000% HG13 ILE 48 - HA VAL 38 12.87 +/- 0.52 0.042% * 0.0295% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1974 (0.89, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.18, support = 4.74, residual support = 120.9: O T QG2 VAL 38 - HA VAL 38 2.56 +/- 0.19 85.702% * 74.9043% (0.18 4.70 121.11) = 96.971% kept QD2 LEU 37 - HA VAL 38 4.33 +/- 0.93 12.254% * 16.3457% (0.03 6.28 114.87) = 3.026% kept T QG1 VAL 39 - HA VAL 38 4.86 +/- 0.20 1.809% * 0.0751% (0.04 0.02 70.89) = 0.002% T QG1 VAL 39 - HB3 SER 45 7.78 +/- 0.83 0.136% * 0.3707% (0.21 0.02 0.02) = 0.001% T QG2 VAL 38 - HB3 SER 45 11.91 +/- 0.55 0.008% * 1.5751% (0.91 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 13.64 +/- 3.30 0.027% * 0.3707% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 9.79 +/- 0.82 0.031% * 0.2782% (0.16 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.44 +/- 0.47 0.004% * 1.3735% (0.80 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 SER 45 11.39 +/- 0.77 0.012% * 0.2569% (0.15 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 11.89 +/- 0.34 0.008% * 0.2046% (0.12 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 16.86 +/- 0.68 0.001% * 1.0099% (0.59 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.63 +/- 0.27 0.002% * 0.3707% (0.21 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 17.49 +/- 0.21 0.001% * 0.6249% (0.36 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.45 +/- 0.32 0.002% * 0.0751% (0.04 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.64 +/- 0.37 0.001% * 0.1266% (0.07 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 19.73 +/- 2.32 0.001% * 0.0751% (0.04 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 45.61 +/- 8.24 0.000% * 1.6321% (0.95 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 44.98 +/- 9.52 0.000% * 0.3306% (0.19 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1975 (1.00, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.202, support = 4.25, residual support = 116.2: O T QG1 VAL 38 - HA VAL 38 2.24 +/- 0.11 96.873% * 38.0099% (0.19 4.31 121.11) = 95.701% kept T QG2 THR 41 - HB3 SER 45 4.24 +/- 0.56 2.883% * 57.3354% (0.43 2.88 6.05) = 4.296% kept T QG1 VAL 43 - HB3 SER 45 7.25 +/- 0.23 0.089% * 0.8873% (0.97 0.02 17.43) = 0.002% T QG1 VAL 43 - HA VAL 38 8.31 +/- 1.05 0.053% * 0.1797% (0.20 0.02 0.02) = 0.000% QG2 THR 41 - HA VAL 38 7.63 +/- 0.35 0.068% * 0.0806% (0.09 0.02 0.02) = 0.000% T QG2 THR 62 - HB3 SER 45 10.62 +/- 0.67 0.010% * 0.5382% (0.59 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 9.79 +/- 0.82 0.019% * 0.1793% (0.20 0.02 0.02) = 0.000% T QG1 VAL 38 - HB3 SER 45 12.88 +/- 0.45 0.003% * 0.8697% (0.95 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.44 +/- 0.47 0.002% * 0.8853% (0.96 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 28.98 +/- 7.23 0.000% * 0.7697% (0.84 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 16.42 +/- 0.50 0.001% * 0.1090% (0.12 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 30.23 +/- 7.27 0.000% * 0.1559% (0.17 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1976 (0.84, 4.53, 57.40 ppm): 24 chemical-shift based assignments, quality = 0.877, support = 5.57, residual support = 57.8: QG1 VAL 84 - HA SER 45 2.33 +/- 0.36 88.117% * 42.5144% (0.86 5.45 57.81) = 85.046% kept T QG2 VAL 84 - HA SER 45 3.45 +/- 0.16 11.761% * 56.0069% (0.99 6.23 57.81) = 14.953% kept QG2 VAL 39 - HA SER 45 7.75 +/- 0.37 0.076% * 0.1660% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HA SER 45 11.15 +/- 0.23 0.009% * 0.1794% (0.99 0.02 0.02) = 0.000% QG2 ILE 9 - HA SER 45 12.42 +/- 0.34 0.005% * 0.1613% (0.89 0.02 0.02) = 0.000% QD2 LEU 37 - HA SER 45 11.26 +/- 0.79 0.009% * 0.0806% (0.44 0.02 0.02) = 0.000% QD1 ILE 9 - HA SER 45 13.47 +/- 0.47 0.003% * 0.1440% (0.79 0.02 0.02) = 0.000% QG2 THR 10 - HA SER 45 13.56 +/- 0.26 0.003% * 0.1253% (0.69 0.02 0.02) = 0.000% QD2 LEU 61 - HA SER 45 11.94 +/- 0.68 0.006% * 0.0500% (0.27 0.02 0.02) = 0.000% QD1 LEU 68 - HA SER 45 15.49 +/- 0.31 0.001% * 0.0946% (0.52 0.02 0.02) = 0.000% HG LEU 71 - HA SER 45 17.67 +/- 0.39 0.001% * 0.1701% (0.94 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 100 17.22 +/- 3.44 0.003% * 0.0275% (0.15 0.02 0.02) = 0.000% T QG2 VAL 84 - HA TYR 100 18.19 +/- 3.20 0.001% * 0.0317% (0.17 0.02 0.02) = 0.000% QD1 LEU 50 - HA SER 45 16.10 +/- 0.25 0.001% * 0.0356% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HA TYR 100 17.00 +/- 3.12 0.002% * 0.0142% (0.08 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 100 20.03 +/- 3.26 0.001% * 0.0292% (0.16 0.02 0.02) = 0.000% QG2 ILE 79 - HA TYR 100 20.19 +/- 2.21 0.000% * 0.0316% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HA TYR 100 19.12 +/- 3.22 0.001% * 0.0167% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 21.31 +/- 3.25 0.000% * 0.0300% (0.16 0.02 0.02) = 0.000% QG2 ILE 9 - HA TYR 100 22.00 +/- 2.51 0.000% * 0.0284% (0.16 0.02 0.02) = 0.000% QD1 ILE 9 - HA TYR 100 21.56 +/- 2.38 0.000% * 0.0254% (0.14 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 20.11 +/- 1.88 0.000% * 0.0088% (0.05 0.02 0.02) = 0.000% T QG2 THR 10 - HA TYR 100 25.57 +/- 2.40 0.000% * 0.0221% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 23.36 +/- 2.24 0.000% * 0.0063% (0.03 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 5.85, residual support = 73.4: HN MET 46 - HB2 SER 45 4.32 +/- 0.06 100.000% *100.0000% (0.82 5.85 73.37) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1979 (7.77, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.44, residual support = 56.7: O HN SER 45 - HB2 SER 45 2.66 +/- 0.20 99.919% * 99.3226% (0.67 5.44 56.75) = 100.000% kept HN GLU- 36 - HB2 SER 45 9.52 +/- 0.40 0.055% * 0.5132% (0.95 0.02 0.02) = 0.000% HN LEU 37 - HB2 SER 45 10.75 +/- 0.41 0.026% * 0.1641% (0.30 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1980 (8.64, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.765, support = 6.3, residual support = 35.9: HN THR 85 - HB2 SER 45 3.77 +/- 0.56 69.839% * 58.9870% (0.85 5.98 29.41) = 77.263% kept HN VAL 84 - HB2 SER 45 4.38 +/- 0.56 29.715% * 40.7950% (0.48 7.37 57.81) = 22.736% kept HN VAL 82 - HB2 SER 45 9.00 +/- 0.38 0.423% * 0.1107% (0.48 0.02 0.02) = 0.001% HN LEU 61 - HB2 SER 45 14.86 +/- 0.30 0.022% * 0.0506% (0.22 0.02 0.02) = 0.000% HN MET 1 - HB2 SER 45 30.55 +/- 2.52 0.000% * 0.0567% (0.24 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1981 (7.33, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.18, support = 8.41, residual support = 121.1: O HN VAL 38 - HA VAL 38 2.81 +/- 0.02 97.715% * 95.4146% (0.18 8.42 121.11) = 99.994% kept HN THR 41 - HB3 SER 45 8.37 +/- 0.63 0.158% * 1.2019% (0.96 0.02 6.05) = 0.002% HN THR 41 - HA VAL 38 6.63 +/- 0.19 0.578% * 0.2435% (0.19 0.02 0.02) = 0.002% QE PHE 16 - HA VAL 38 6.22 +/- 0.90 1.384% * 0.1010% (0.08 0.02 0.02) = 0.001% HD22 ASN 12 - HB3 SER 45 10.77 +/- 0.97 0.037% * 0.5437% (0.43 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 12.81 +/- 0.46 0.011% * 1.1194% (0.89 0.02 0.02) = 0.000% HN THR 14 - HA VAL 38 9.08 +/- 0.37 0.089% * 0.1292% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 13.99 +/- 0.81 0.007% * 0.6380% (0.51 0.02 0.02) = 0.000% HD22 ASN 12 - HA VAL 38 12.06 +/- 1.07 0.018% * 0.1101% (0.09 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 16.43 +/- 1.33 0.003% * 0.4985% (0.40 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1982 (7.77, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 5.98, residual support = 56.0: O HN SER 45 - HB3 SER 45 3.63 +/- 0.10 87.092% * 89.7674% (0.66 6.05 56.75) = 98.727% kept HN LEU 37 - HA VAL 38 5.17 +/- 0.08 10.546% * 9.5382% (0.06 7.07 114.87) = 1.270% HN GLU- 36 - HA VAL 38 6.78 +/- 0.11 2.085% * 0.0844% (0.19 0.02 16.98) = 0.002% HN GLU- 36 - HB3 SER 45 10.46 +/- 0.42 0.156% * 0.4167% (0.93 0.02 0.02) = 0.001% HN LEU 37 - HB3 SER 45 11.87 +/- 0.45 0.073% * 0.1333% (0.30 0.02 0.02) = 0.000% HN SER 45 - HA VAL 38 12.73 +/- 0.19 0.047% * 0.0601% (0.13 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 2 structures by 0.11 A, kept. Peak 1983 (8.31, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.18, support = 7.95, residual support = 70.9: O HN VAL 39 - HA VAL 38 3.60 +/- 0.01 98.479% * 93.6292% (0.18 7.95 70.89) = 99.994% kept HN ASP- 83 - HB3 SER 45 7.58 +/- 0.46 1.205% * 0.3140% (0.24 0.02 0.02) = 0.004% HN VAL 39 - HB3 SER 45 10.96 +/- 0.51 0.129% * 1.1625% (0.89 0.02 0.02) = 0.002% HN LEU 28 - HB3 SER 45 16.45 +/- 0.51 0.011% * 1.0924% (0.84 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 10.99 +/- 0.81 0.135% * 0.0636% (0.05 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 45 22.19 +/- 5.44 0.009% * 0.9624% (0.74 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 20.49 +/- 4.79 0.013% * 0.3140% (0.24 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.54 +/- 0.20 0.007% * 0.2213% (0.17 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 23.98 +/- 0.33 0.001% * 0.9145% (0.70 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 24.80 +/- 5.56 0.003% * 0.2492% (0.19 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 21.95 +/- 0.55 0.002% * 0.1852% (0.14 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 27.07 +/- 3.95 0.001% * 0.1950% (0.15 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 25.53 +/- 0.36 0.001% * 0.1704% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 22.05 +/- 0.57 0.002% * 0.0345% (0.03 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 25.74 +/- 3.38 0.001% * 0.0636% (0.05 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 28.92 +/- 4.06 0.001% * 0.0505% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 48.13 +/-10.11 0.000% * 0.3140% (0.24 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 47.81 +/-11.79 0.000% * 0.0636% (0.05 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1984 (8.64, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.786, support = 6.48, residual support = 33.4: HN THR 85 - HB3 SER 45 2.68 +/- 0.32 81.147% * 58.5466% (0.84 6.26 29.41) = 86.045% kept HN VAL 84 - HB3 SER 45 3.49 +/- 0.39 18.727% * 41.1456% (0.47 7.84 57.81) = 13.955% kept HN VAL 82 - HB3 SER 45 8.57 +/- 0.36 0.084% * 0.1050% (0.47 0.02 0.02) = 0.000% HN VAL 82 - HA VAL 38 11.04 +/- 0.69 0.024% * 0.0213% (0.10 0.02 0.02) = 0.000% HN LEU 61 - HB3 SER 45 14.37 +/- 0.26 0.004% * 0.0480% (0.21 0.02 0.02) = 0.000% HN THR 85 - HA VAL 38 13.90 +/- 0.64 0.005% * 0.0379% (0.17 0.02 0.02) = 0.000% HN VAL 84 - HA VAL 38 12.96 +/- 0.39 0.008% * 0.0213% (0.10 0.02 0.02) = 0.000% HN LEU 61 - HA VAL 38 18.03 +/- 0.29 0.001% * 0.0097% (0.04 0.02 0.02) = 0.000% HN MET 1 - HA VAL 38 24.88 +/- 3.02 0.000% * 0.0109% (0.05 0.02 0.02) = 0.000% HN MET 1 - HB3 SER 45 31.34 +/- 2.47 0.000% * 0.0538% (0.24 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.85, residual support = 73.4: O HN MET 46 - HA SER 45 2.88 +/- 0.08 95.365% * 99.6595% (0.98 5.85 73.37) = 99.998% kept QE PHE 91 - HA SER 45 5.89 +/- 2.16 4.614% * 0.0466% (0.13 0.02 0.02) = 0.002% HN ASP- 63 - HA SER 45 12.66 +/- 0.47 0.014% * 0.0858% (0.25 0.02 0.02) = 0.000% HN MET 46 - HA TYR 100 18.48 +/- 3.51 0.003% * 0.0600% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 18.44 +/- 0.71 0.001% * 0.1062% (0.31 0.02 0.02) = 0.000% QE PHE 91 - HA TYR 100 19.21 +/- 3.38 0.002% * 0.0082% (0.02 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 20.02 +/- 1.68 0.001% * 0.0151% (0.04 0.02 0.02) = 0.000% QD PHE 16 - HA TYR 100 29.86 +/- 2.99 0.000% * 0.0187% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.44, residual support = 56.7: O HN SER 45 - HA SER 45 2.91 +/- 0.01 99.903% * 99.2320% (0.99 5.44 56.75) = 100.000% kept HN GLU- 36 - HA SER 45 9.98 +/- 0.36 0.063% * 0.2929% (0.79 0.02 0.02) = 0.000% HN LEU 37 - HA SER 45 11.86 +/- 0.36 0.022% * 0.3055% (0.83 0.02 0.02) = 0.000% HN SER 45 - HA TYR 100 17.39 +/- 4.11 0.008% * 0.0643% (0.17 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 19.36 +/- 3.28 0.002% * 0.0516% (0.14 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 20.22 +/- 3.51 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.26, residual support = 119.9: O HN MET 46 - HB2 MET 46 2.95 +/- 0.36 100.000% *100.0000% (0.66 7.26 119.87) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 6.7, residual support = 73.3: HN SER 45 - HB3 MET 46 4.02 +/- 0.70 80.693% * 99.5026% (0.53 6.70 73.37) = 99.927% kept HN GLU- 36 - HB3 MET 46 5.38 +/- 0.43 17.398% * 0.3153% (0.56 0.02 0.02) = 0.068% HN LEU 37 - HB3 MET 46 7.72 +/- 0.45 1.910% * 0.1821% (0.33 0.02 0.02) = 0.004% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 5.76, residual support = 73.3: HN SER 45 - HB2 MET 46 4.40 +/- 0.75 74.554% * 99.3615% (0.55 5.77 73.37) = 99.846% kept HN GLU- 36 - HB2 MET 46 5.58 +/- 0.52 22.870% * 0.4838% (0.77 0.02 0.02) = 0.149% HN LEU 37 - HB2 MET 46 7.86 +/- 0.64 2.576% * 0.1547% (0.24 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 0 structures by 0.05 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.92, residual support = 72.9: HN ARG+ 47 - HB2 MET 46 3.67 +/- 0.56 100.000% *100.0000% (0.79 6.92 72.95) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.31, residual support = 72.9: HN ARG+ 47 - HB3 MET 46 3.99 +/- 0.36 100.000% *100.0000% (0.52 7.31 72.95) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 7.26, residual support = 119.9: O HN MET 46 - HB3 MET 46 2.60 +/- 0.32 100.000% *100.0000% (0.48 7.26 119.87) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 6.65, residual support = 119.9: HN MET 46 - HG2 MET 46 4.51 +/- 0.14 85.197% * 99.7901% (0.70 6.65 119.87) = 99.993% kept QE PHE 91 - HG2 MET 46 6.67 +/- 1.52 14.474% * 0.0410% (0.10 0.02 0.02) = 0.007% QD PHE 16 - HG2 MET 46 12.79 +/- 0.59 0.173% * 0.0934% (0.22 0.02 0.02) = 0.000% HN ASP- 63 - HG2 MET 46 12.95 +/- 0.60 0.157% * 0.0755% (0.18 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.11 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 2.72, residual support = 10.7: HN VAL 82 - HG2 MET 46 3.00 +/- 0.26 98.286% * 97.9317% (0.70 2.72 10.67) = 99.997% kept HN THR 85 - HG2 MET 46 6.28 +/- 0.51 1.654% * 0.1273% (0.12 0.02 0.82) = 0.002% HN LEU 61 - HG2 MET 46 10.89 +/- 0.55 0.049% * 0.6710% (0.66 0.02 0.02) = 0.000% HN LEU 57 - HG2 MET 46 17.09 +/- 0.68 0.003% * 0.4702% (0.46 0.02 0.02) = 0.000% HN GLU- 19 - HG2 MET 46 14.98 +/- 0.40 0.007% * 0.1122% (0.11 0.02 0.02) = 0.000% HN MET 1 - HG2 MET 46 26.93 +/- 2.51 0.000% * 0.6876% (0.67 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.92, residual support = 72.9: HN ARG+ 47 - HG2 MET 46 2.67 +/- 0.28 100.000% *100.0000% (0.71 6.92 72.95) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 0.0199, residual support = 10.6: HN VAL 82 - HA MET 46 4.08 +/- 0.18 99.693% * 20.5623% (0.76 0.02 10.67) = 99.649% kept HN LEU 61 - HA MET 46 10.97 +/- 0.26 0.273% * 24.5629% (0.91 0.02 0.02) = 0.326% HN LEU 57 - HA MET 46 17.79 +/- 0.46 0.015% * 22.0778% (0.82 0.02 0.02) = 0.016% HN GLU- 19 - HA MET 46 17.33 +/- 0.41 0.018% * 8.3973% (0.31 0.02 0.02) = 0.007% HN MET 1 - HA MET 46 28.27 +/- 2.52 0.001% * 24.3997% (0.90 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 19 structures by 0.54 A, eliminated. Peak unassigned. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.66, residual support = 72.9: O HN ARG+ 47 - HA MET 46 2.34 +/- 0.04 100.000% *100.0000% (0.91 6.66 72.95) = 100.000% kept Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 4.97, residual support = 29.2: HA VAL 43 - HB3 MET 46 2.16 +/- 0.49 99.998% * 99.6119% (0.57 4.97 29.22) = 100.000% kept HA2 GLY 59 - HB3 MET 46 15.19 +/- 0.75 0.002% * 0.3881% (0.56 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.14, residual support = 7.86: HE2 LYS+ 32 - HB3 MET 46 3.51 +/- 0.79 96.446% * 35.9258% (0.57 2.00 5.26) = 96.141% kept HD3 ARG+ 47 - HB3 MET 46 8.37 +/- 0.82 2.193% * 63.2215% (0.35 5.75 72.95) = 3.847% kept HB3 PHE 91 - HB3 MET 46 9.05 +/- 1.29 1.263% * 0.3251% (0.52 0.02 0.02) = 0.011% T HG2 MET 26 - HB3 MET 46 12.42 +/- 0.52 0.081% * 0.0559% (0.09 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 MET 46 18.82 +/- 0.63 0.008% * 0.2902% (0.46 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 MET 46 20.23 +/- 3.36 0.006% * 0.1008% (0.16 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 46 21.96 +/- 0.71 0.003% * 0.0807% (0.13 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 2.0, residual support = 5.26: HE3 LYS+ 32 - HB3 MET 46 3.71 +/- 0.41 99.980% * 95.7297% (0.44 2.00 5.26) = 100.000% kept QB MET 102 - HB3 MET 46 20.64 +/- 3.29 0.008% * 0.9096% (0.42 0.02 0.02) = 0.000% HB3 ASP- 70 - HB3 MET 46 18.57 +/- 0.56 0.007% * 0.8604% (0.40 0.02 0.02) = 0.000% QB ASP- 105 - HB3 MET 46 27.10 +/- 5.00 0.002% * 1.1563% (0.53 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 MET 46 21.70 +/- 0.69 0.003% * 0.3866% (0.18 0.02 0.02) = 0.000% QB ASP- 112 - HB3 MET 46 42.88 +/- 8.75 0.000% * 0.9573% (0.44 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2001 (0.97, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.475, support = 4.35, residual support = 26.2: QG2 VAL 43 - HB3 MET 46 3.91 +/- 0.61 56.661% * 69.1325% (0.53 4.62 29.22) = 75.002% kept QG2 THR 41 - HB3 MET 46 4.11 +/- 0.37 43.122% * 30.2740% (0.30 3.55 16.99) = 24.996% kept T QG2 THR 10 - HB3 MET 46 10.37 +/- 0.55 0.200% * 0.3150% (0.56 0.02 0.02) = 0.001% HG LEU 57 - HB3 MET 46 15.85 +/- 0.69 0.015% * 0.1453% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 MET 46 21.43 +/- 1.04 0.002% * 0.1332% (0.24 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.02 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 7.09, residual support = 54.0: QG2 VAL 84 - HB3 MET 46 4.19 +/- 0.20 60.426% * 69.2862% (0.57 7.52 54.74) = 91.023% kept QG1 VAL 84 - HB3 MET 46 5.45 +/- 0.36 13.264% * 26.5117% (0.52 3.20 54.74) = 7.645% kept QG2 VAL 39 - HB3 MET 46 5.15 +/- 0.48 19.366% * 3.1125% (0.55 0.36 0.02) = 1.311% T QG2 ILE 79 - HB3 MET 46 7.26 +/- 0.47 2.421% * 0.1831% (0.57 0.02 0.02) = 0.010% T QG2 ILE 9 - HB3 MET 46 8.24 +/- 0.31 1.060% * 0.1706% (0.53 0.02 0.02) = 0.004% QD2 LEU 37 - HB3 MET 46 7.65 +/- 0.73 1.897% * 0.0899% (0.28 0.02 0.02) = 0.004% QD1 ILE 9 - HB3 MET 46 9.15 +/- 0.55 0.604% * 0.1543% (0.48 0.02 0.02) = 0.002% T QG2 THR 10 - HB3 MET 46 10.37 +/- 0.55 0.271% * 0.1293% (0.40 0.02 0.02) = 0.001% QD2 LEU 61 - HB3 MET 46 9.76 +/- 1.16 0.490% * 0.0461% (0.14 0.02 0.02) = 0.000% T QD1 LEU 68 - HB3 MET 46 11.93 +/- 0.44 0.117% * 0.1046% (0.33 0.02 0.02) = 0.000% HG LEU 71 - HB3 MET 46 15.23 +/- 0.47 0.026% * 0.1706% (0.53 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 MET 46 13.38 +/- 0.49 0.058% * 0.0411% (0.13 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 3.56, residual support = 12.9: T QD1 ILE 48 - HB3 MET 46 3.46 +/- 0.42 97.072% * 99.0456% (0.58 3.56 12.94) = 99.984% kept T QD1 LEU 31 - HB3 MET 46 6.57 +/- 0.77 2.762% * 0.5363% (0.56 0.02 0.02) = 0.015% T QG2 THR 10 - HB3 MET 46 10.37 +/- 0.55 0.146% * 0.1238% (0.13 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 MET 46 15.92 +/- 0.41 0.012% * 0.2085% (0.22 0.02 0.02) = 0.000% QB ALA 24 - HB3 MET 46 16.88 +/- 0.41 0.008% * 0.0857% (0.09 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 3.92, residual support = 29.2: HA VAL 43 - HB2 MET 46 2.67 +/- 0.76 99.990% * 99.5791% (0.73 3.92 29.22) = 100.000% kept HA2 GLY 59 - HB2 MET 46 14.96 +/- 1.07 0.010% * 0.4209% (0.61 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 0.75, residual support = 5.26: HE3 LYS+ 32 - HB2 MET 46 4.18 +/- 0.61 99.967% * 89.3692% (0.61 0.75 5.26) = 99.999% kept HB3 ASP- 70 - HB2 MET 46 18.74 +/- 1.04 0.014% * 2.1421% (0.55 0.02 0.02) = 0.000% QB MET 102 - HB2 MET 46 21.30 +/- 3.25 0.010% * 2.2644% (0.58 0.02 0.02) = 0.000% QB ASP- 105 - HB2 MET 46 27.70 +/- 4.96 0.002% * 2.8787% (0.73 0.02 0.02) = 0.000% HB2 ASP- 75 - HB2 MET 46 21.55 +/- 1.03 0.006% * 0.9625% (0.24 0.02 0.02) = 0.000% QB ASP- 112 - HB2 MET 46 43.35 +/- 8.84 0.000% * 2.3832% (0.61 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2006 (0.97, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.695, support = 4.14, residual support = 22.8: T QG2 THR 41 - HB2 MET 46 4.07 +/- 0.80 54.372% * 47.9667% (0.61 4.52 16.99) = 52.788% kept QG2 VAL 43 - HB2 MET 46 4.27 +/- 0.58 45.175% * 51.6304% (0.79 3.72 29.22) = 47.209% kept QG2 THR 10 - HB2 MET 46 9.98 +/- 0.78 0.425% * 0.2718% (0.78 0.02 0.02) = 0.002% HG LEU 57 - HB2 MET 46 15.55 +/- 1.17 0.026% * 0.0693% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 MET 46 21.32 +/- 1.38 0.004% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 3 structures by 0.07 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.735, support = 5.21, residual support = 53.1: QG2 VAL 84 - HB2 MET 46 4.11 +/- 0.23 57.499% * 70.5060% (0.75 5.52 54.74) = 91.561% kept QG1 VAL 84 - HB2 MET 46 5.50 +/- 0.35 10.551% * 22.9382% (0.55 2.47 54.74) = 5.466% kept QG2 VAL 39 - HB2 MET 46 4.91 +/- 0.66 25.097% * 5.1936% (0.61 0.50 0.02) = 2.944% kept QG2 ILE 79 - HB2 MET 46 7.06 +/- 0.82 2.768% * 0.2604% (0.77 0.02 0.02) = 0.016% QG2 ILE 9 - HB2 MET 46 7.97 +/- 0.54 1.141% * 0.1960% (0.58 0.02 0.02) = 0.005% QD2 LEU 37 - HB2 MET 46 7.75 +/- 0.82 1.509% * 0.0750% (0.22 0.02 0.02) = 0.003% QD1 ILE 9 - HB2 MET 46 8.97 +/- 0.75 0.591% * 0.1637% (0.48 0.02 0.02) = 0.002% QG2 THR 10 - HB2 MET 46 9.98 +/- 0.78 0.308% * 0.1843% (0.54 0.02 0.02) = 0.001% QD2 LEU 61 - HB2 MET 46 9.69 +/- 1.10 0.414% * 0.1210% (0.36 0.02 0.02) = 0.001% QD1 LEU 68 - HB2 MET 46 11.96 +/- 0.72 0.099% * 0.0920% (0.27 0.02 0.02) = 0.000% T HG LEU 71 - HB2 MET 46 15.37 +/- 0.95 0.022% * 0.2699% (0.79 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2008 (0.64, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 2.29, residual support = 12.9: QD1 ILE 48 - HB2 MET 46 3.29 +/- 1.03 97.295% * 96.0758% (0.39 2.29 12.94) = 99.983% kept QD1 LEU 31 - HB2 MET 46 6.58 +/- 1.15 2.443% * 0.5879% (0.27 0.02 0.02) = 0.015% QG2 THR 10 - HB2 MET 46 9.98 +/- 0.78 0.233% * 0.3298% (0.15 0.02 0.02) = 0.001% QG1 VAL 4 - HB2 MET 46 15.93 +/- 0.61 0.017% * 1.6894% (0.78 0.02 0.02) = 0.000% QB ALA 24 - HB2 MET 46 16.93 +/- 0.71 0.011% * 1.3171% (0.61 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.01 A, kept. Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 4.31, residual support = 119.9: O T HB2 MET 46 - HG2 MET 46 2.77 +/- 0.25 99.120% * 98.1755% (0.64 4.31 119.87) = 99.995% kept HB3 GLU- 36 - HG2 MET 46 6.55 +/- 0.94 0.839% * 0.5071% (0.71 0.02 0.02) = 0.004% HB2 LYS+ 33 - HG2 MET 46 10.77 +/- 0.58 0.034% * 0.4558% (0.64 0.02 0.02) = 0.000% T HG3 PRO 23 - HG2 MET 46 18.08 +/- 0.63 0.002% * 0.5071% (0.71 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 46 16.99 +/- 0.72 0.002% * 0.2278% (0.32 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 15.76 +/- 0.63 0.004% * 0.1267% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.05 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 2.47, residual support = 12.9: QD1 ILE 48 - HG2 MET 46 3.67 +/- 0.46 96.956% * 98.7656% (0.66 2.47 12.94) = 99.978% kept QD1 LEU 31 - HG2 MET 46 7.23 +/- 0.61 2.222% * 0.8597% (0.70 0.02 0.02) = 0.020% QG2 THR 10 - HG2 MET 46 8.43 +/- 0.43 0.809% * 0.2031% (0.17 0.02 0.02) = 0.002% QG1 VAL 4 - HG2 MET 46 16.36 +/- 0.46 0.014% * 0.1716% (0.14 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2011 (0.84, 2.23, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.701, support = 5.34, residual support = 54.3: T QG2 VAL 84 - HG2 MET 46 3.79 +/- 0.14 31.119% * 70.4633% (0.71 5.48 54.74) = 96.121% kept T QG1 VAL 84 - HG2 MET 46 5.73 +/- 0.28 2.607% * 27.7727% (0.64 2.40 54.74) = 3.174% kept QG2 VAL 39 - HG2 MET 46 3.37 +/- 0.63 63.410% * 0.2438% (0.67 0.02 0.02) = 0.678% QG2 ILE 79 - HG2 MET 46 6.88 +/- 0.41 1.089% * 0.2555% (0.70 0.02 0.02) = 0.012% QG2 ILE 9 - HG2 MET 46 7.12 +/- 0.37 0.729% * 0.2380% (0.66 0.02 0.02) = 0.008% QD1 ILE 9 - HG2 MET 46 8.57 +/- 0.54 0.276% * 0.2153% (0.59 0.02 0.02) = 0.003% QG2 THR 10 - HG2 MET 46 8.43 +/- 0.43 0.251% * 0.1804% (0.50 0.02 0.02) = 0.002% QD2 LEU 37 - HG2 MET 46 8.13 +/- 0.55 0.352% * 0.1255% (0.35 0.02 0.02) = 0.002% QD2 LEU 61 - HG2 MET 46 10.03 +/- 1.09 0.115% * 0.0643% (0.18 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 MET 46 12.63 +/- 0.55 0.027% * 0.1459% (0.40 0.02 0.02) = 0.000% HG LEU 71 - HG2 MET 46 16.58 +/- 0.63 0.005% * 0.2380% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 46 13.30 +/- 0.50 0.019% * 0.0574% (0.16 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 2 structures by 0.11 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.557, support = 2.91, residual support = 18.0: QG2 THR 41 - HG2 MET 46 3.51 +/- 0.44 93.496% * 40.6355% (0.54 2.88 16.99) = 91.622% kept QG2 VAL 43 - HG2 MET 46 6.00 +/- 0.50 5.902% * 58.8291% (0.71 3.19 29.22) = 8.373% kept QG2 THR 10 - HG2 MET 46 8.43 +/- 0.43 0.577% * 0.3611% (0.69 0.02 0.02) = 0.005% HG LEU 57 - HG2 MET 46 14.83 +/- 0.75 0.022% * 0.0921% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG2 MET 46 21.65 +/- 0.94 0.002% * 0.0822% (0.16 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 1 structures by 0.03 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 119.9: O T HG2 MET 46 - HA MET 46 2.46 +/- 0.24 99.858% * 98.2780% (0.63 5.27 119.87) = 99.999% kept HG2 GLN 49 - HA MET 46 9.02 +/- 0.64 0.052% * 0.5377% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 46 8.42 +/- 0.65 0.084% * 0.2432% (0.41 0.02 0.02) = 0.000% QG GLU- 94 - HA MET 46 12.98 +/- 1.08 0.005% * 0.4706% (0.79 0.02 0.02) = 0.000% HG2 PRO 23 - HA MET 46 20.25 +/- 0.39 0.000% * 0.4706% (0.79 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.96, residual support = 119.9: O T HB2 MET 46 - HA MET 46 2.83 +/- 0.14 99.466% * 98.8777% (0.91 5.96 119.87) = 99.998% kept HB3 GLU- 36 - HA MET 46 7.29 +/- 0.95 0.505% * 0.2981% (0.82 0.02 0.02) = 0.002% HB2 LYS+ 33 - HA MET 46 11.58 +/- 0.50 0.023% * 0.2283% (0.63 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 16.45 +/- 0.21 0.003% * 0.1490% (0.41 0.02 0.02) = 0.000% HG3 PRO 23 - HA MET 46 19.35 +/- 0.38 0.001% * 0.2981% (0.82 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 19.15 +/- 0.63 0.001% * 0.0829% (0.23 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 19.25 +/- 0.37 0.001% * 0.0658% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2015 (1.82, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 5.97, residual support = 119.9: O T HB3 MET 46 - HA MET 46 2.94 +/- 0.06 99.204% * 98.9518% (0.90 5.97 119.87) = 99.998% kept HB2 LEU 35 - HA MET 46 7.18 +/- 0.43 0.492% * 0.3279% (0.89 0.02 0.02) = 0.002% HG LEU 35 - HA MET 46 8.90 +/- 0.80 0.148% * 0.3279% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA MET 46 8.70 +/- 0.35 0.151% * 0.2164% (0.59 0.02 5.26) = 0.000% HB2 LEU 50 - HA MET 46 15.20 +/- 0.15 0.005% * 0.1760% (0.48 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2016 (0.97, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.503, support = 3.15, residual support = 17.8: T QG2 THR 41 - HA MET 46 3.59 +/- 0.35 94.865% * 41.3238% (0.48 3.19 16.99) = 93.323% kept QG2 VAL 43 - HA MET 46 6.08 +/- 0.43 4.852% * 57.7752% (0.84 2.54 29.22) = 6.674% kept QG2 THR 10 - HA MET 46 9.92 +/- 0.28 0.261% * 0.4782% (0.89 0.02 0.02) = 0.003% HG LEU 57 - HA MET 46 15.11 +/- 0.54 0.020% * 0.2206% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA MET 46 22.88 +/- 0.97 0.002% * 0.2023% (0.37 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 1 structures by 0.02 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.817, support = 7.53, residual support = 54.7: QG2 VAL 84 - HA MET 46 2.09 +/- 0.24 95.295% * 97.5591% (0.82 7.53 54.74) = 99.985% kept QG1 VAL 84 - HA MET 46 3.74 +/- 0.31 3.389% * 0.2883% (0.91 0.02 54.74) = 0.011% QG2 VAL 39 - HA MET 46 4.58 +/- 0.44 1.227% * 0.2883% (0.91 0.02 0.02) = 0.004% QG2 ILE 79 - HA MET 46 8.32 +/- 0.17 0.030% * 0.2507% (0.79 0.02 0.02) = 0.000% QG2 ILE 9 - HA MET 46 9.05 +/- 0.42 0.019% * 0.2890% (0.91 0.02 0.02) = 0.000% QD2 LEU 37 - HA MET 46 9.46 +/- 0.63 0.017% * 0.2098% (0.66 0.02 0.02) = 0.000% QD1 ILE 9 - HA MET 46 10.39 +/- 0.49 0.009% * 0.2833% (0.89 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 46 9.92 +/- 0.28 0.010% * 0.2071% (0.65 0.02 0.02) = 0.000% QD1 LEU 68 - HA MET 46 13.77 +/- 0.33 0.001% * 0.2314% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - HA MET 46 14.10 +/- 0.16 0.001% * 0.1188% (0.37 0.02 0.02) = 0.000% QD1 LEU 7 - HA MET 46 13.33 +/- 0.60 0.002% * 0.0643% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HA MET 46 16.97 +/- 0.26 0.000% * 0.2098% (0.66 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 7.0, residual support = 119.9: HN MET 46 - HG3 MET 46 4.16 +/- 0.27 99.140% * 99.6241% (0.62 7.00 119.87) = 100.000% kept QD PHE 16 - HB2 GLU- 19 9.52 +/- 0.29 0.743% * 0.0491% (0.11 0.02 0.02) = 0.000% QD PHE 16 - HG3 MET 46 13.25 +/- 0.72 0.110% * 0.0506% (0.11 0.02 0.02) = 0.000% HN MET 46 - HB2 GLU- 19 20.45 +/- 0.34 0.007% * 0.2762% (0.60 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.02 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.23, residual support = 72.9: HN ARG+ 47 - HG3 MET 46 3.97 +/- 0.25 99.989% * 99.6895% (0.54 6.23 72.95) = 100.000% kept HN ARG+ 47 - HB2 GLU- 19 18.40 +/- 0.56 0.011% * 0.3105% (0.53 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.02 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.2, residual support = 202.9: O HA ARG+ 47 - HB2 ARG+ 47 2.77 +/- 0.08 99.940% * 98.2392% (0.60 6.20 202.95) = 100.000% kept HA LEU 61 - HB2 ARG+ 47 10.91 +/- 0.57 0.030% * 0.2015% (0.38 0.02 0.02) = 0.000% HA THR 42 - HB2 ARG+ 47 11.60 +/- 0.44 0.019% * 0.2973% (0.57 0.02 0.02) = 0.000% HA ASP- 15 - HB2 ARG+ 47 14.47 +/- 0.60 0.005% * 0.4902% (0.93 0.02 0.02) = 0.000% HA PRO 17 - HB2 ARG+ 47 14.73 +/- 0.95 0.005% * 0.4731% (0.90 0.02 0.02) = 0.000% HA SER 67 - HB2 ARG+ 47 18.40 +/- 0.63 0.001% * 0.2015% (0.38 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 66.27 +/-11.77 0.000% * 0.0970% (0.18 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 4.28, residual support = 202.9: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 99.994% * 96.3430% (0.92 4.28 202.95) = 100.000% kept QD LYS+ 92 - HB3 ARG+ 47 9.96 +/- 1.06 0.004% * 0.4507% (0.92 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 13.60 +/- 0.53 0.000% * 0.3124% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 ARG+ 47 14.95 +/- 0.56 0.000% * 0.3798% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 ARG+ 47 15.38 +/- 0.57 0.000% * 0.4078% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ARG+ 47 15.06 +/- 0.57 0.000% * 0.3124% (0.64 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 14.54 +/- 1.07 0.000% * 0.2213% (0.45 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 15.16 +/- 0.54 0.000% * 0.2942% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 12.45 +/- 0.76 0.001% * 0.0857% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 20.35 +/- 2.91 0.000% * 0.1404% (0.29 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 65.63 +/-10.92 0.000% * 0.4198% (0.86 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 69.01 +/-11.62 0.000% * 0.4457% (0.91 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 61.76 +/-10.74 0.000% * 0.1869% (0.38 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 2022 (3.00, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 6.63, residual support = 202.9: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.81 +/- 0.21 83.395% * 98.1330% (0.57 6.63 202.95) = 99.987% kept HB3 PHE 91 - HG3 ARG+ 47 4.29 +/- 1.10 15.879% * 0.0620% (0.12 0.02 3.79) = 0.012% HE2 LYS+ 32 - HG LEU 28 7.30 +/- 1.38 0.597% * 0.1242% (0.24 0.02 9.16) = 0.001% HE2 LYS+ 32 - HG3 ARG+ 47 9.43 +/- 0.63 0.064% * 0.1524% (0.29 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HG LEU 28 11.93 +/- 1.50 0.029% * 0.2413% (0.46 0.02 0.02) = 0.000% HB2 ASP- 52 - HG LEU 28 14.82 +/- 1.23 0.005% * 0.2042% (0.39 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG3 ARG+ 47 15.30 +/- 0.55 0.004% * 0.2507% (0.48 0.02 0.02) = 0.000% HB3 PHE 91 - HG LEU 28 12.30 +/- 1.08 0.015% * 0.0505% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG LEU 28 14.35 +/- 1.58 0.007% * 0.1049% (0.20 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 ARG+ 47 14.59 +/- 0.75 0.005% * 0.1287% (0.25 0.02 0.02) = 0.000% HB2 TYR 100 - HG LEU 28 19.90 +/- 2.79 0.001% * 0.2462% (0.47 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 ARG+ 47 25.12 +/- 3.06 0.000% * 0.3021% (0.58 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2023 (3.08, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.565, support = 4.65, residual support = 202.9: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.87 +/- 0.14 90.087% * 97.2331% (0.57 4.65 202.95) = 99.952% kept HB2 PHE 91 - HG3 ARG+ 47 5.05 +/- 1.26 9.802% * 0.4265% (0.58 0.02 3.79) = 0.048% HB2 ASN 12 - HG3 ARG+ 47 10.17 +/- 0.73 0.049% * 0.4410% (0.60 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HG LEU 28 12.20 +/- 1.71 0.027% * 0.3406% (0.46 0.02 0.02) = 0.000% HB2 PHE 91 - HG LEU 28 12.11 +/- 1.02 0.019% * 0.3475% (0.47 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG LEU 28 12.59 +/- 0.53 0.014% * 0.2473% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG3 ARG+ 47 18.19 +/- 0.86 0.002% * 0.3036% (0.41 0.02 0.02) = 0.000% HB2 ASN 12 - HG LEU 28 18.72 +/- 1.07 0.001% * 0.3593% (0.49 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 28 35.65 +/- 4.96 0.000% * 0.1351% (0.18 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 ARG+ 47 40.48 +/- 6.25 0.000% * 0.1659% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2024 (4.64, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.499, support = 6.93, residual support = 202.9: O T HA ARG+ 47 - HG3 ARG+ 47 3.03 +/- 0.27 96.345% * 97.5863% (0.50 6.93 202.95) = 99.993% kept HA LEU 61 - HG LEU 28 6.28 +/- 0.89 2.548% * 0.1667% (0.30 0.02 24.98) = 0.005% HA SER 67 - HG LEU 28 7.67 +/- 1.18 0.688% * 0.1667% (0.30 0.02 0.02) = 0.001% T HA ARG+ 47 - HG LEU 28 8.82 +/- 1.06 0.215% * 0.2296% (0.41 0.02 0.02) = 0.001% HA LEU 61 - HG3 ARG+ 47 8.96 +/- 0.84 0.159% * 0.2046% (0.36 0.02 0.02) = 0.000% HA PRO 17 - HG3 ARG+ 47 15.60 +/- 1.05 0.007% * 0.3366% (0.60 0.02 0.02) = 0.000% T HA ASP- 15 - HG3 ARG+ 47 15.75 +/- 1.03 0.007% * 0.3191% (0.57 0.02 0.02) = 0.000% HA THR 42 - HG3 ARG+ 47 13.53 +/- 0.33 0.013% * 0.1387% (0.25 0.02 0.02) = 0.000% HA THR 42 - HG LEU 28 14.18 +/- 1.35 0.013% * 0.1130% (0.20 0.02 0.02) = 0.000% HA SER 67 - HG3 ARG+ 47 17.49 +/- 0.75 0.003% * 0.2046% (0.36 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 28 18.81 +/- 0.63 0.002% * 0.2742% (0.49 0.02 0.02) = 0.000% T HA ASP- 15 - HG LEU 28 22.04 +/- 1.23 0.001% * 0.2600% (0.46 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 6.63, residual support = 202.9: T HA ARG+ 47 - HD3 ARG+ 47 3.95 +/- 0.78 99.457% * 98.7275% (0.71 6.63 202.95) = 99.999% kept HA LEU 61 - HD3 ARG+ 47 10.58 +/- 0.84 0.386% * 0.2163% (0.52 0.02 0.02) = 0.001% T HA ASP- 15 - HD3 ARG+ 47 16.04 +/- 1.03 0.038% * 0.3374% (0.81 0.02 0.02) = 0.000% HA THR 42 - HD3 ARG+ 47 13.49 +/- 0.82 0.079% * 0.1466% (0.35 0.02 0.02) = 0.000% HA PRO 17 - HD3 ARG+ 47 16.65 +/- 1.07 0.030% * 0.3558% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD3 ARG+ 47 19.21 +/- 0.87 0.010% * 0.2163% (0.52 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: HA GLN 49 - HD3 ARG+ 47 7.62 +/- 0.74 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 4.79 A violated in 20 structures by 2.83 A, eliminated. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.58, residual support = 202.9: T HA ARG+ 47 - HD2 ARG+ 47 4.00 +/- 0.66 99.561% * 98.4933% (0.71 5.58 202.95) = 99.999% kept HA LEU 61 - HD2 ARG+ 47 11.12 +/- 1.12 0.254% * 0.2561% (0.52 0.02 0.02) = 0.001% HA THR 42 - HD2 ARG+ 47 13.12 +/- 0.63 0.101% * 0.1736% (0.35 0.02 0.02) = 0.000% T HA ASP- 15 - HD2 ARG+ 47 15.41 +/- 1.15 0.044% * 0.3995% (0.81 0.02 0.02) = 0.000% HA PRO 17 - HD2 ARG+ 47 16.15 +/- 1.35 0.032% * 0.4213% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD2 ARG+ 47 19.49 +/- 1.17 0.008% * 0.2561% (0.52 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: T HA GLN 49 - HD2 ARG+ 47 7.89 +/- 0.98 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 4.46 A violated in 19 structures by 3.43 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 6.56, residual support = 202.9: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.59 +/- 0.34 99.712% * 98.1422% (0.85 6.56 202.95) = 99.999% kept HB3 GLN 49 - HD3 ARG+ 47 7.90 +/- 0.89 0.244% * 0.1814% (0.52 0.02 0.02) = 0.000% HB2 LEU 57 - HD3 ARG+ 47 11.57 +/- 0.92 0.023% * 0.2887% (0.83 0.02 0.02) = 0.000% QD LYS+ 58 - HD3 ARG+ 47 13.98 +/- 0.81 0.006% * 0.2985% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 13.21 +/- 0.76 0.009% * 0.1320% (0.38 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 ARG+ 47 15.06 +/- 1.01 0.003% * 0.1693% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 34 - HD3 ARG+ 47 16.35 +/- 1.20 0.002% * 0.2761% (0.79 0.02 0.02) = 0.000% HB3 LEU 37 - HD3 ARG+ 47 18.55 +/- 0.84 0.001% * 0.0923% (0.26 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 20.78 +/- 0.80 0.000% * 0.1230% (0.35 0.02 0.02) = 0.000% T QB ARG+ 115 - HD3 ARG+ 47 54.95 +/- 9.71 0.000% * 0.2965% (0.85 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2030 (1.35, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 6.63, residual support = 202.9: O HG3 ARG+ 47 - HD3 ARG+ 47 2.81 +/- 0.21 99.826% * 98.1939% (0.85 6.63 202.95) = 100.000% kept HB3 LEU 28 - HD3 ARG+ 47 12.11 +/- 1.34 0.025% * 0.2475% (0.71 0.02 0.02) = 0.000% HG LEU 28 - HD3 ARG+ 47 11.93 +/- 1.50 0.035% * 0.1442% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HD3 ARG+ 47 9.83 +/- 0.88 0.061% * 0.0806% (0.23 0.02 0.02) = 0.000% HB3 LEU 35 - HD3 ARG+ 47 11.10 +/- 0.78 0.034% * 0.1329% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 13.21 +/- 0.76 0.010% * 0.1987% (0.57 0.02 0.02) = 0.000% HB3 LEU 7 - HD3 ARG+ 47 15.62 +/- 0.76 0.004% * 0.2735% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 ARG+ 47 17.16 +/- 0.76 0.002% * 0.2475% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 15.48 +/- 0.79 0.004% * 0.0519% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD3 ARG+ 47 40.94 +/- 6.89 0.000% * 0.2963% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 68.98 +/-11.14 0.000% * 0.1329% (0.38 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.488, support = 2.73, residual support = 45.8: QG1 VAL 82 - HD3 ARG+ 47 4.07 +/- 0.82 84.122% * 58.0596% (0.52 2.44 45.53) = 91.621% kept T QD1 ILE 48 - HD3 ARG+ 47 6.58 +/- 0.71 10.910% * 40.8619% (0.15 5.94 49.10) = 8.363% kept QD1 LEU 57 - HD3 ARG+ 47 7.38 +/- 0.92 3.180% * 0.1555% (0.17 0.02 0.02) = 0.009% QD1 LEU 31 - HD3 ARG+ 47 9.82 +/- 0.66 0.608% * 0.2184% (0.24 0.02 0.02) = 0.002% QG2 THR 10 - HD3 ARG+ 47 9.83 +/- 0.88 0.474% * 0.2188% (0.24 0.02 0.02) = 0.002% QD1 ILE 79 - HD3 ARG+ 47 9.54 +/- 0.73 0.624% * 0.1555% (0.17 0.02 0.02) = 0.002% QG2 VAL 73 - HD3 ARG+ 47 13.42 +/- 0.75 0.079% * 0.1749% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD3 ARG+ 47 21.82 +/- 0.58 0.004% * 0.1555% (0.17 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 4.51, residual support = 47.4: QG2 VAL 84 - HD3 ARG+ 47 3.40 +/- 0.52 89.507% * 97.1023% (0.62 4.51 47.39) = 99.968% kept QG1 VAL 84 - HD3 ARG+ 47 5.16 +/- 0.73 8.702% * 0.2435% (0.35 0.02 47.39) = 0.024% QD2 LEU 61 - HD3 ARG+ 47 8.69 +/- 1.11 0.558% * 0.4302% (0.62 0.02 0.02) = 0.003% QG2 ILE 79 - HD3 ARG+ 47 9.23 +/- 0.55 0.313% * 0.4527% (0.65 0.02 0.02) = 0.002% QG2 VAL 39 - HD3 ARG+ 47 8.72 +/- 0.79 0.468% * 0.2883% (0.42 0.02 0.02) = 0.002% QG2 THR 10 - HD3 ARG+ 47 9.83 +/- 0.88 0.280% * 0.3926% (0.57 0.02 0.02) = 0.001% QG2 ILE 9 - HD3 ARG+ 47 11.59 +/- 0.81 0.088% * 0.2656% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD3 ARG+ 47 12.29 +/- 0.67 0.058% * 0.2021% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD3 ARG+ 47 16.49 +/- 0.83 0.009% * 0.5313% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD3 ARG+ 47 14.86 +/- 0.70 0.017% * 0.0914% (0.13 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 1 structures by 0.07 A, kept. Peak 2033 (1.58, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 4.6, residual support = 202.9: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.76 +/- 0.27 98.671% * 97.3715% (0.85 4.60 202.95) = 99.996% kept HB3 GLN 49 - HD2 ARG+ 47 8.07 +/- 1.16 1.281% * 0.2567% (0.52 0.02 0.02) = 0.003% HB2 LEU 57 - HD2 ARG+ 47 11.87 +/- 0.67 0.020% * 0.4084% (0.83 0.02 0.02) = 0.000% QD LYS+ 58 - HD2 ARG+ 47 14.30 +/- 0.90 0.007% * 0.4223% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 13.52 +/- 0.89 0.010% * 0.1868% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HD2 ARG+ 47 16.19 +/- 1.28 0.004% * 0.3907% (0.79 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 ARG+ 47 15.50 +/- 1.22 0.005% * 0.2396% (0.48 0.02 0.02) = 0.000% HB3 LEU 37 - HD2 ARG+ 47 18.06 +/- 0.92 0.002% * 0.1306% (0.26 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 21.12 +/- 1.02 0.001% * 0.1740% (0.35 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 54.88 +/- 9.96 0.000% * 0.4195% (0.85 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2034 (1.35, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 4.65, residual support = 202.9: O HG3 ARG+ 47 - HD2 ARG+ 47 2.87 +/- 0.14 99.793% * 97.4463% (0.85 4.65 202.95) = 100.000% kept QG2 THR 10 - HD2 ARG+ 47 9.47 +/- 0.96 0.095% * 0.1140% (0.23 0.02 0.02) = 0.000% HB3 LEU 35 - HD2 ARG+ 47 10.74 +/- 0.89 0.040% * 0.1879% (0.38 0.02 0.02) = 0.000% HB3 LEU 28 - HD2 ARG+ 47 12.35 +/- 1.47 0.021% * 0.3500% (0.71 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 47 12.20 +/- 1.71 0.031% * 0.2039% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 13.52 +/- 0.89 0.010% * 0.2809% (0.57 0.02 0.02) = 0.000% HB3 LEU 7 - HD2 ARG+ 47 15.55 +/- 1.02 0.004% * 0.3868% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 ARG+ 47 16.86 +/- 0.98 0.003% * 0.3500% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 15.78 +/- 0.82 0.004% * 0.0734% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD2 ARG+ 47 40.91 +/- 7.18 0.000% * 0.4190% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 68.91 +/-11.31 0.000% * 0.1879% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2035 (0.83, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 4.41, residual support = 47.4: QG2 VAL 84 - HD2 ARG+ 47 3.16 +/- 0.40 92.018% * 97.0389% (0.62 4.42 47.39) = 99.974% kept QG1 VAL 84 - HD2 ARG+ 47 5.08 +/- 0.50 5.928% * 0.2489% (0.35 0.02 47.39) = 0.017% QD2 LEU 61 - HD2 ARG+ 47 9.00 +/- 1.41 0.912% * 0.4396% (0.62 0.02 0.02) = 0.004% QG2 ILE 79 - HD2 ARG+ 47 9.12 +/- 0.79 0.392% * 0.4626% (0.65 0.02 0.02) = 0.002% QG2 VAL 39 - HD2 ARG+ 47 8.15 +/- 0.88 0.401% * 0.2947% (0.42 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 47 9.47 +/- 0.96 0.208% * 0.4012% (0.57 0.02 0.02) = 0.001% QG2 ILE 9 - HD2 ARG+ 47 11.21 +/- 1.01 0.072% * 0.2714% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD2 ARG+ 47 12.06 +/- 0.76 0.047% * 0.2065% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD2 ARG+ 47 16.88 +/- 1.16 0.008% * 0.5429% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD2 ARG+ 47 14.93 +/- 0.92 0.014% * 0.0934% (0.13 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.03 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 2.63, residual support = 45.8: QG1 VAL 82 - HD2 ARG+ 47 3.57 +/- 0.84 88.392% * 59.5991% (0.52 2.43 45.53) = 93.566% kept QD1 ILE 48 - HD2 ARG+ 47 6.46 +/- 0.82 9.209% * 39.2901% (0.15 5.55 49.10) = 6.427% kept QD1 LEU 57 - HD2 ARG+ 47 7.67 +/- 0.85 1.194% * 0.1601% (0.17 0.02 0.02) = 0.003% QD1 LEU 31 - HD2 ARG+ 47 9.80 +/- 0.95 0.416% * 0.2250% (0.24 0.02 0.02) = 0.002% QD1 ILE 79 - HD2 ARG+ 47 9.59 +/- 0.94 0.455% * 0.1601% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 47 9.47 +/- 0.96 0.281% * 0.2253% (0.24 0.02 0.02) = 0.001% QG2 VAL 73 - HD2 ARG+ 47 13.52 +/- 0.98 0.050% * 0.1801% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD2 ARG+ 47 21.80 +/- 0.82 0.002% * 0.1601% (0.17 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 1 structures by 0.04 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 22 chemical-shift based assignments, quality = 0.141, support = 6.35, residual support = 209.7: O T QD2 LEU 28 - HG LEU 28 2.10 +/- 0.02 95.432% * 35.2622% (0.14 6.38 216.97) = 95.742% kept QG2 VAL 84 - HG3 ARG+ 47 4.03 +/- 0.40 2.439% * 61.0876% (0.27 5.59 47.39) = 4.240% kept QD2 LEU 61 - HG LEU 28 5.32 +/- 0.91 1.113% * 0.3759% (0.46 0.02 24.98) = 0.012% HG LEU 71 - HG LEU 28 5.98 +/- 1.22 0.463% * 0.2571% (0.31 0.02 1.28) = 0.003% QD2 LEU 61 - HG3 ARG+ 47 7.09 +/- 1.00 0.089% * 0.4614% (0.57 0.02 0.02) = 0.001% QG1 VAL 84 - HG3 ARG+ 47 6.06 +/- 0.46 0.192% * 0.0965% (0.12 0.02 47.39) = 0.001% QG2 ILE 79 - HG LEU 28 7.06 +/- 0.63 0.080% * 0.1934% (0.24 0.02 0.02) = 0.000% QG2 ILE 79 - HG3 ARG+ 47 7.73 +/- 0.47 0.042% * 0.2374% (0.29 0.02 0.02) = 0.000% T QD2 LEU 28 - HG3 ARG+ 47 7.84 +/- 0.96 0.051% * 0.1356% (0.17 0.02 0.02) = 0.000% T QG2 THR 10 - HG3 ARG+ 47 9.04 +/- 0.79 0.018% * 0.3135% (0.38 0.02 0.02) = 0.000% QG2 VAL 39 - HG3 ARG+ 47 8.66 +/- 0.46 0.021% * 0.1216% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 28 9.72 +/- 1.04 0.012% * 0.1782% (0.22 0.02 0.02) = 0.000% T QD2 LEU 7 - HG LEU 28 10.06 +/- 0.99 0.010% * 0.0885% (0.11 0.02 0.02) = 0.000% QG2 ILE 9 - HG3 ARG+ 47 10.61 +/- 0.78 0.007% * 0.1086% (0.13 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 28 10.02 +/- 0.70 0.009% * 0.0613% (0.08 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 28 10.84 +/- 0.97 0.006% * 0.0786% (0.10 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 28 13.47 +/- 0.83 0.002% * 0.2554% (0.31 0.02 0.02) = 0.000% QD1 ILE 9 - HG3 ARG+ 47 10.97 +/- 0.62 0.005% * 0.0753% (0.09 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 28 11.64 +/- 0.60 0.004% * 0.0885% (0.11 0.02 0.02) = 0.000% T HG LEU 71 - HG3 ARG+ 47 14.73 +/- 0.79 0.001% * 0.3155% (0.39 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 28 12.51 +/- 0.90 0.002% * 0.0991% (0.12 0.02 0.02) = 0.000% T QD2 LEU 7 - HG3 ARG+ 47 13.10 +/- 0.60 0.002% * 0.1086% (0.13 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2038 (1.37, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.268, support = 5.0, residual support = 202.9: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 99.990% * 96.1164% (0.27 5.00 202.95) = 100.000% kept T HG LEU 28 - HG2 ARG+ 47 10.20 +/- 0.99 0.003% * 0.8557% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 47 10.02 +/- 0.64 0.003% * 0.2008% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 12.85 +/- 0.81 0.001% * 0.6658% (0.46 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 10.38 +/- 1.14 0.003% * 0.1502% (0.10 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 ARG+ 47 14.74 +/- 0.52 0.000% * 0.5891% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 16.22 +/- 0.50 0.000% * 0.1502% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 19.62 +/- 0.74 0.000% * 0.2647% (0.18 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 39.82 +/- 6.75 0.000% * 0.3845% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 64.83 +/-10.38 0.000% * 0.6227% (0.43 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 2039 (1.58, 1.35, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.597, support = 5.0, residual support = 202.9: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 99.851% * 95.3884% (0.60 5.00 202.95) = 100.000% kept HB3 GLN 49 - HG3 ARG+ 47 6.22 +/- 0.64 0.064% * 0.2314% (0.36 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 28 6.51 +/- 1.09 0.066% * 0.1760% (0.28 0.02 6.75) = 0.000% HG3 LYS+ 34 - HG LEU 28 9.72 +/- 1.13 0.004% * 0.2870% (0.45 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HG LEU 28 10.20 +/- 0.99 0.003% * 0.3109% (0.49 0.02 0.02) = 0.000% HB2 LEU 57 - HG3 ARG+ 47 10.57 +/- 0.73 0.002% * 0.3682% (0.58 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 28 11.80 +/- 1.39 0.001% * 0.3102% (0.49 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 28 11.13 +/- 0.97 0.002% * 0.1886% (0.30 0.02 0.02) = 0.000% T QD LYS+ 58 - HG3 ARG+ 47 12.36 +/- 0.86 0.001% * 0.3807% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 47 11.46 +/- 0.70 0.001% * 0.1684% (0.26 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 28 11.72 +/- 1.14 0.001% * 0.1278% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 28 12.36 +/- 1.25 0.001% * 0.1372% (0.21 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 13.63 +/- 0.95 0.000% * 0.2160% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 47 15.02 +/- 0.99 0.000% * 0.3522% (0.55 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 28 16.14 +/- 1.14 0.000% * 0.3000% (0.47 0.02 0.02) = 0.000% HB3 LEU 37 - HG LEU 28 17.00 +/- 0.92 0.000% * 0.0960% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 ARG+ 47 17.97 +/- 0.58 0.000% * 0.1178% (0.18 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 19.13 +/- 0.82 0.000% * 0.1569% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 28 51.21 +/- 8.69 0.000% * 0.3081% (0.48 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 54.62 +/- 9.75 0.000% * 0.3782% (0.59 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2040 (0.83, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.434, support = 4.84, residual support = 47.4: QG2 VAL 84 - HG2 ARG+ 47 2.90 +/- 0.57 93.031% * 97.2900% (0.43 4.84 47.39) = 99.980% kept QG1 VAL 84 - HG2 ARG+ 47 4.74 +/- 0.56 5.685% * 0.2278% (0.25 0.02 47.39) = 0.014% QD2 LEU 61 - HG2 ARG+ 47 7.73 +/- 0.85 0.599% * 0.4023% (0.43 0.02 0.02) = 0.003% QG2 ILE 79 - HG2 ARG+ 47 8.35 +/- 0.44 0.295% * 0.4234% (0.46 0.02 0.02) = 0.001% QG2 VAL 39 - HG2 ARG+ 47 8.45 +/- 0.56 0.193% * 0.2697% (0.29 0.02 0.02) = 0.001% QG2 THR 10 - HG2 ARG+ 47 10.02 +/- 0.64 0.089% * 0.3672% (0.40 0.02 0.02) = 0.000% QG2 ILE 9 - HG2 ARG+ 47 11.06 +/- 0.67 0.046% * 0.2484% (0.27 0.02 0.02) = 0.000% QD1 ILE 9 - HG2 ARG+ 47 11.53 +/- 0.51 0.038% * 0.1890% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 47 14.97 +/- 0.69 0.009% * 0.4969% (0.54 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 47 13.66 +/- 0.55 0.015% * 0.0855% (0.09 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 4 structures by 0.14 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 4.83, residual support = 47.4: QG2 VAL 84 - HB3 ARG+ 47 3.26 +/- 0.50 91.816% * 97.2529% (0.86 4.83 47.39) = 99.972% kept QG1 VAL 84 - HB3 ARG+ 47 5.71 +/- 0.44 3.374% * 0.2823% (0.60 0.02 47.39) = 0.011% T QG2 ILE 79 - HB3 ARG+ 47 7.09 +/- 0.42 1.307% * 0.4128% (0.88 0.02 0.02) = 0.006% QG2 VAL 39 - HB3 ARG+ 47 6.66 +/- 0.65 1.435% * 0.3169% (0.68 0.02 0.02) = 0.005% QG2 THR 10 - HB3 ARG+ 47 7.80 +/- 0.56 0.707% * 0.2968% (0.63 0.02 0.02) = 0.002% QD2 LEU 61 - HB3 ARG+ 47 8.08 +/- 1.10 0.820% * 0.2124% (0.45 0.02 0.02) = 0.002% T QG2 ILE 9 - HB3 ARG+ 47 9.07 +/- 0.77 0.292% * 0.2998% (0.64 0.02 0.02) = 0.001% T QD1 ILE 9 - HB3 ARG+ 47 9.91 +/- 0.55 0.163% * 0.2471% (0.53 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 ARG+ 47 11.90 +/- 0.62 0.048% * 0.1088% (0.23 0.02 0.02) = 0.000% HG LEU 71 - HB3 ARG+ 47 15.77 +/- 0.51 0.010% * 0.4355% (0.93 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 ARG+ 47 13.23 +/- 0.47 0.028% * 0.1347% (0.29 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 4.69, residual support = 45.5: QG1 VAL 82 - HB3 ARG+ 47 2.43 +/- 0.59 99.389% * 99.0751% (0.78 4.69 45.53) = 99.999% kept QD1 LEU 57 - HB3 ARG+ 47 7.70 +/- 0.89 0.262% * 0.1899% (0.35 0.02 0.02) = 0.001% QD1 ILE 79 - HB3 ARG+ 47 7.89 +/- 0.75 0.178% * 0.1899% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 47 7.80 +/- 0.56 0.154% * 0.1474% (0.27 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ARG+ 47 11.88 +/- 0.52 0.015% * 0.2080% (0.38 0.02 0.02) = 0.000% T QG2 VAL 4 - HB3 ARG+ 47 19.95 +/- 0.39 0.001% * 0.1899% (0.35 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.932, support = 4.83, residual support = 47.4: QG2 VAL 84 - HB2 ARG+ 47 2.51 +/- 0.67 96.011% * 96.9558% (0.93 4.83 47.39) = 99.986% kept QG1 VAL 84 - HB2 ARG+ 47 4.94 +/- 0.70 1.874% * 0.3484% (0.81 0.02 47.39) = 0.007% QG2 VAL 39 - HB2 ARG+ 47 6.76 +/- 0.45 0.623% * 0.3708% (0.86 0.02 0.02) = 0.002% QG2 ILE 79 - HB2 ARG+ 47 7.72 +/- 0.56 0.549% * 0.4008% (0.93 0.02 0.02) = 0.002% QG2 THR 10 - HB2 ARG+ 47 8.49 +/- 0.73 0.321% * 0.2800% (0.65 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 ARG+ 47 9.63 +/- 0.83 0.129% * 0.3602% (0.84 0.02 0.02) = 0.001% QD2 LEU 61 - HB2 ARG+ 47 8.49 +/- 0.99 0.352% * 0.1117% (0.26 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 ARG+ 47 10.52 +/- 0.67 0.069% * 0.3216% (0.75 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 ARG+ 47 12.09 +/- 0.54 0.022% * 0.1801% (0.42 0.02 0.02) = 0.000% T QD1 LEU 68 - HB2 ARG+ 47 13.70 +/- 0.60 0.013% * 0.2113% (0.49 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 ARG+ 47 12.01 +/- 0.67 0.033% * 0.0795% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB2 ARG+ 47 16.09 +/- 0.62 0.005% * 0.3799% (0.88 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 3.13, residual support = 45.8: QG1 VAL 82 - HB2 ARG+ 47 2.75 +/- 0.57 94.222% * 38.5893% (0.35 2.95 45.53) = 91.747% kept QD1 ILE 48 - HB2 ARG+ 47 4.86 +/- 0.27 5.370% * 60.8858% (0.32 5.12 49.10) = 8.250% kept QD1 LEU 31 - HB2 ARG+ 47 8.43 +/- 0.51 0.207% * 0.3395% (0.45 0.02 0.02) = 0.002% QG2 THR 10 - HB2 ARG+ 47 8.49 +/- 0.73 0.200% * 0.1855% (0.25 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 4.28, residual support = 202.9: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 99.992% * 98.0640% (0.93 4.28 202.95) = 100.000% kept QD LYS+ 32 - HB2 ARG+ 47 8.86 +/- 0.43 0.006% * 0.2603% (0.53 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 ARG+ 47 12.99 +/- 0.41 0.001% * 0.4437% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 13.18 +/- 0.77 0.001% * 0.4077% (0.83 0.02 0.02) = 0.000% HG12 ILE 9 - HB2 ARG+ 47 13.80 +/- 0.91 0.000% * 0.4437% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 20.72 +/- 0.79 0.000% * 0.2238% (0.45 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 20.27 +/- 0.83 0.000% * 0.1568% (0.32 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 4.97, residual support = 202.9: O HD3 ARG+ 47 - HB2 ARG+ 47 3.04 +/- 0.41 90.438% * 98.7498% (0.92 4.97 202.95) = 99.982% kept HB3 PHE 91 - HB2 ARG+ 47 4.75 +/- 0.56 9.326% * 0.1649% (0.38 0.02 3.79) = 0.017% HE2 LYS+ 32 - HB2 ARG+ 47 8.63 +/- 0.63 0.225% * 0.3065% (0.71 0.02 0.02) = 0.001% HB2 ASP- 52 - HB2 ARG+ 47 16.62 +/- 0.87 0.005% * 0.3931% (0.91 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB2 ARG+ 47 16.63 +/- 0.90 0.005% * 0.0794% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HB2 ARG+ 47 24.75 +/- 3.09 0.001% * 0.3065% (0.71 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 0.0199, residual support = 0.0199: HE2 LYS+ 58 - HB2 ARG+ 47 16.63 +/- 0.90 88.069% * 60.1388% (0.71 0.02 0.02) = 96.452% kept HB2 TYR 100 - HB2 ARG+ 47 24.75 +/- 3.09 10.893% * 15.5731% (0.18 0.02 0.02) = 3.089% kept HB2 TYR 107 - HB2 ARG+ 47 39.82 +/- 6.77 1.038% * 24.2881% (0.29 0.02 0.02) = 0.459% Distance limit 4.21 A violated in 20 structures by 12.07 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 6.63, residual support = 202.9: O HD3 ARG+ 47 - HB3 ARG+ 47 3.33 +/- 0.59 93.219% * 98.9333% (0.81 6.63 202.95) = 99.983% kept HB3 PHE 91 - HB3 ARG+ 47 5.50 +/- 0.56 6.338% * 0.2227% (0.60 0.02 3.79) = 0.015% HE2 LYS+ 32 - HB3 ARG+ 47 8.77 +/- 0.65 0.430% * 0.3256% (0.88 0.02 0.02) = 0.002% HB2 ASP- 52 - HB3 ARG+ 47 15.78 +/- 0.60 0.012% * 0.3374% (0.91 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 ARG+ 47 25.14 +/- 3.30 0.001% * 0.1811% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.63, residual support = 202.9: O HD2 ARG+ 47 - HB3 ARG+ 47 2.94 +/- 0.43 96.756% * 98.8079% (0.93 5.63 202.95) = 99.988% kept HB2 PHE 91 - HB3 ARG+ 47 6.32 +/- 0.92 3.003% * 0.3484% (0.92 0.02 3.79) = 0.011% HB2 ASN 12 - HB3 ARG+ 47 8.40 +/- 0.48 0.237% * 0.3152% (0.84 0.02 0.02) = 0.001% HE2 LYS+ 34 - HB3 ARG+ 47 17.07 +/- 0.69 0.004% * 0.3152% (0.84 0.02 0.02) = 0.000% HB2 TYR 107 - HB3 ARG+ 47 40.03 +/- 6.89 0.000% * 0.2132% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 6.55, residual support = 202.7: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.59 +/- 0.34 76.146% * 98.5115% (0.39 6.56 202.95) = 99.872% kept HB3 PHE 91 - HG2 ARG+ 47 3.43 +/- 0.72 23.781% * 0.4026% (0.52 0.02 3.79) = 0.127% HE2 LYS+ 32 - HG2 ARG+ 47 8.59 +/- 0.56 0.071% * 0.4631% (0.60 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG2 ARG+ 47 16.70 +/- 0.65 0.001% * 0.3877% (0.50 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 19.40 +/- 0.68 0.000% * 0.0919% (0.12 0.02 0.02) = 0.000% HB2 TYR 100 - HG2 ARG+ 47 23.88 +/- 3.09 0.000% * 0.1433% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 4.6, residual support = 202.8: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.76 +/- 0.27 83.516% * 98.0682% (0.39 4.60 202.95) = 99.920% kept HB2 PHE 91 - HG2 ARG+ 47 4.07 +/- 0.94 16.455% * 0.3996% (0.36 0.02 3.79) = 0.080% HB2 ASN 12 - HG2 ARG+ 47 10.74 +/- 0.36 0.028% * 0.2709% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG2 ARG+ 47 17.96 +/- 0.75 0.001% * 0.6082% (0.55 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 ARG+ 47 39.50 +/- 6.29 0.000% * 0.6530% (0.59 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 6.93, residual support = 202.9: O T HA ARG+ 47 - HG2 ARG+ 47 2.26 +/- 0.26 99.971% * 98.3318% (0.36 6.93 202.95) = 100.000% kept HA LEU 61 - HG2 ARG+ 47 9.39 +/- 0.86 0.022% * 0.1757% (0.22 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 12.49 +/- 0.46 0.005% * 0.3028% (0.39 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.60 +/- 0.70 0.001% * 0.4670% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 16.59 +/- 0.88 0.001% * 0.4428% (0.57 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 17.56 +/- 0.61 0.001% * 0.1757% (0.22 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 66.26 +/-11.23 0.000% * 0.1042% (0.13 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 6.93, residual support = 202.9: O T HA ARG+ 47 - HB3 ARG+ 47 2.98 +/- 0.05 99.898% * 98.7817% (0.78 6.93 202.95) = 100.000% kept HA LEU 61 - HB3 ARG+ 47 10.65 +/- 0.72 0.053% * 0.2071% (0.57 0.02 0.02) = 0.000% HA PRO 17 - HB3 ARG+ 47 13.91 +/- 0.97 0.011% * 0.3407% (0.93 0.02 0.02) = 0.000% HA THR 42 - HB3 ARG+ 47 11.93 +/- 0.58 0.025% * 0.1404% (0.38 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ARG+ 47 13.86 +/- 0.75 0.011% * 0.3230% (0.88 0.02 0.02) = 0.000% HA SER 67 - HB3 ARG+ 47 18.09 +/- 0.43 0.002% * 0.2071% (0.57 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.46, residual support = 202.9: O HN ARG+ 47 - HB2 ARG+ 47 2.62 +/- 0.38 100.000% *100.0000% (0.68 6.46 202.95) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 7.24, residual support = 202.9: O HN ARG+ 47 - HB3 ARG+ 47 2.73 +/- 0.33 100.000% *100.0000% (0.93 7.24 202.95) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.49, residual support = 202.9: HN ARG+ 47 - HG2 ARG+ 47 4.17 +/- 0.22 100.000% *100.0000% (0.43 7.49 202.95) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.06 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 7.4, residual support = 49.1: HN ILE 48 - HG3 ARG+ 47 3.39 +/- 0.53 97.856% * 99.7803% (0.39 7.40 49.10) = 99.995% kept HN ILE 48 - HG LEU 28 7.28 +/- 1.01 2.144% * 0.2197% (0.31 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 1 structures by 0.03 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.468, support = 0.02, residual support = 0.02: HN THR 10 - HG2 ARG+ 47 11.59 +/- 0.57 51.215% * 51.1665% (0.48 0.02 0.02) = 52.380% kept HN LYS+ 58 - HG2 ARG+ 47 11.69 +/- 0.74 48.785% * 48.8335% (0.46 0.02 0.02) = 47.620% kept Distance limit 4.52 A violated in 20 structures by 5.81 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.523, support = 0.0197, residual support = 0.0197: HN LEU 50 - HG2 ARG+ 47 9.17 +/- 0.67 82.290% * 25.6541% (0.55 0.02 0.02) = 93.051% kept HN THR 11 - HG2 ARG+ 47 12.33 +/- 0.44 14.507% * 8.5776% (0.18 0.02 0.02) = 5.485% kept HN GLU- 98 - HG2 ARG+ 47 17.68 +/- 2.07 2.866% * 8.5776% (0.18 0.02 0.02) = 1.083% HN VAL 4 - HG2 ARG+ 47 24.73 +/- 0.57 0.216% * 27.7908% (0.60 0.02 0.02) = 0.265% HN ASP- 104 - HG2 ARG+ 47 30.78 +/- 4.50 0.110% * 23.2128% (0.50 0.02 0.02) = 0.112% HN ARG+ 110 - HG2 ARG+ 47 46.27 +/- 7.91 0.011% * 6.1872% (0.13 0.02 0.02) = 0.003% Distance limit 4.77 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.588, support = 0.0197, residual support = 0.0197: HN ASP- 90 - HG2 ARG+ 47 7.06 +/- 1.26 98.120% * 30.7695% (0.60 0.02 0.02) = 98.434% kept HN ASP- 52 - HG2 ARG+ 47 15.63 +/- 0.67 1.380% * 24.6383% (0.48 0.02 0.02) = 1.108% HN ASP- 70 - HG2 ARG+ 47 18.66 +/- 0.65 0.485% * 28.4038% (0.55 0.02 0.02) = 0.449% HN THR 111 - HG2 ARG+ 47 48.52 +/- 8.96 0.015% * 16.1885% (0.31 0.02 0.02) = 0.008% Distance limit 4.80 A violated in 19 structures by 2.25 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 0.02, residual support = 0.02: QE TYR 77 - HG2 ARG+ 47 14.92 +/- 0.73 82.551% * 43.0999% (0.36 0.02 0.02) = 78.183% kept HE22 GLN 56 - HG2 ARG+ 47 19.41 +/- 0.81 17.449% * 56.9001% (0.48 0.02 0.02) = 21.817% kept Distance limit 4.40 A violated in 20 structures by 10.04 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.55, support = 4.72, residual support = 30.8: QB ALA 81 - QD1 ILE 48 2.05 +/- 0.20 94.571% * 98.6079% (0.55 4.72 30.83) = 99.983% kept HG3 LYS+ 32 - QD1 ILE 48 3.73 +/- 0.53 4.960% * 0.2957% (0.39 0.02 10.03) = 0.016% QG2 THR 11 - QD1 ILE 48 5.55 +/- 0.32 0.282% * 0.1781% (0.23 0.02 0.02) = 0.001% QG2 THR 10 - QD1 ILE 48 6.90 +/- 0.32 0.073% * 0.4977% (0.65 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 48 7.41 +/- 0.30 0.052% * 0.1452% (0.19 0.02 0.02) = 0.000% HB3 LEU 50 - QD1 ILE 48 7.43 +/- 0.16 0.051% * 0.1452% (0.19 0.02 0.37) = 0.000% HG3 LYS+ 20 - QD1 ILE 48 9.68 +/- 0.38 0.011% * 0.1302% (0.17 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2063 (1.82, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 3.51, residual support = 12.6: T HB3 MET 46 - QD1 ILE 48 3.46 +/- 0.42 35.241% * 68.6007% (0.68 3.56 12.94) = 89.143% kept HG2 LYS+ 32 - QD1 ILE 48 4.34 +/- 0.43 9.022% * 30.4891% (0.33 3.23 10.03) = 10.142% kept HB2 LEU 35 - QD1 ILE 48 3.48 +/- 0.50 31.075% * 0.3482% (0.62 0.02 0.02) = 0.399% HG LEU 35 - QD1 ILE 48 3.79 +/- 0.79 24.538% * 0.3482% (0.62 0.02 0.02) = 0.315% HB2 LEU 50 - QD1 ILE 48 8.71 +/- 0.14 0.119% * 0.1457% (0.26 0.02 0.37) = 0.001% T QB GLU- 3 - QD1 ILE 48 15.02 +/- 0.40 0.005% * 0.0680% (0.12 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.07 A, kept. Peak 2064 (2.00, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.427, support = 0.0194, residual support = 10.8: HG3 MET 46 - QD1 ILE 48 4.61 +/- 0.57 58.555% * 9.6280% (0.47 0.02 12.94) = 71.811% kept HG3 GLU- 60 - QD1 ILE 48 6.02 +/- 0.37 13.467% * 6.8225% (0.33 0.02 13.26) = 11.703% kept HB ILE 79 - QD1 ILE 48 5.65 +/- 0.27 19.032% * 2.7738% (0.14 0.02 0.02) = 6.724% kept HB ILE 9 - QD1 ILE 48 8.10 +/- 0.32 2.186% * 12.5703% (0.62 0.02 0.02) = 3.500% kept HB3 LYS+ 34 - QD1 ILE 48 7.90 +/- 0.41 2.558% * 10.7117% (0.52 0.02 0.02) = 3.490% kept HB3 MET 26 - QD1 ILE 48 9.81 +/- 0.53 0.691% * 13.7388% (0.67 0.02 0.02) = 1.209% HB2 LYS+ 33 - QD1 ILE 48 7.61 +/- 0.31 3.112% * 2.7738% (0.14 0.02 0.89) = 1.099% HB2 GLU- 19 - QD1 ILE 48 12.61 +/- 0.50 0.151% * 14.0164% (0.69 0.02 0.02) = 0.269% HG2 PRO 17 - QD1 ILE 48 13.73 +/- 0.65 0.096% * 8.5014% (0.42 0.02 0.02) = 0.104% QG MET 102 - QD1 ILE 48 19.36 +/- 2.65 0.027% * 13.5268% (0.66 0.02 0.02) = 0.046% QB LYS+ 99 - QD1 ILE 48 14.41 +/- 2.29 0.126% * 2.7738% (0.14 0.02 0.02) = 0.045% HB VAL 114 - QD1 ILE 48 45.90 +/- 7.89 0.000% * 2.1627% (0.11 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 19 structures by 0.69 A, eliminated. Peak unassigned. Peak 2065 (2.63, 0.64, 52.22 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 3.62, residual support = 10.0: HE3 LYS+ 32 - QD1 ILE 48 3.75 +/- 0.36 97.619% * 98.0031% (0.68 3.62 10.03) = 99.995% kept QB ASN 29 - QD1 ILE 48 7.27 +/- 0.35 2.213% * 0.1865% (0.23 0.02 0.02) = 0.004% HB3 ASP- 70 - QD1 ILE 48 13.07 +/- 0.50 0.062% * 0.5468% (0.69 0.02 0.02) = 0.000% HB3 ASP- 6 - QD1 ILE 48 13.29 +/- 0.43 0.057% * 0.1520% (0.19 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 ILE 48 15.78 +/- 2.58 0.037% * 0.1688% (0.21 0.02 0.02) = 0.000% QB MET 102 - QD1 ILE 48 18.73 +/- 2.46 0.010% * 0.5456% (0.69 0.02 0.02) = 0.000% QB ASP- 105 - QD1 ILE 48 24.11 +/- 3.64 0.002% * 0.2452% (0.31 0.02 0.02) = 0.000% QB ASP- 112 - QD1 ILE 48 36.95 +/- 7.28 0.000% * 0.1520% (0.19 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2066 (2.99, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.61, support = 2.93, residual support = 20.2: HE2 LYS+ 32 - QD1 ILE 48 4.18 +/- 0.49 87.591% * 22.2521% (0.60 1.87 10.03) = 73.820% kept T HD3 ARG+ 47 - QD1 ILE 48 6.58 +/- 0.71 8.957% * 77.1143% (0.65 5.94 49.10) = 26.161% kept HB3 PHE 91 - QD1 ILE 48 7.77 +/- 0.77 3.142% * 0.1444% (0.36 0.02 0.19) = 0.017% HB2 ASP- 52 - QD1 ILE 48 11.96 +/- 0.26 0.187% * 0.2745% (0.69 0.02 0.02) = 0.002% HE2 LYS+ 58 - QD1 ILE 48 13.16 +/- 0.42 0.105% * 0.0371% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - QD1 ILE 48 18.62 +/- 2.30 0.018% * 0.1776% (0.44 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2067 (3.61, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.17, residual support = 10.0: HA LYS+ 32 - QD1 ILE 48 2.56 +/- 0.43 99.980% * 98.7527% (0.69 2.17 10.03) = 100.000% kept T HA ALA 24 - QD1 ILE 48 11.94 +/- 0.40 0.013% * 0.5876% (0.44 0.02 0.02) = 0.000% HD3 PRO 17 - QD1 ILE 48 13.58 +/- 0.53 0.007% * 0.6596% (0.50 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2068 (4.95, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 6.18, residual support = 227.6: T HA ILE 48 - QD1 ILE 48 1.88 +/- 0.09 99.995% * 99.4427% (0.68 6.18 227.55) = 100.000% kept HA GLU- 19 - QD1 ILE 48 10.83 +/- 0.51 0.003% * 0.3217% (0.68 0.02 0.02) = 0.000% HA ASP- 6 - QD1 ILE 48 11.79 +/- 0.36 0.002% * 0.2357% (0.50 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2069 (1.30, 1.19, 26.66 ppm): 24 chemical-shift based assignments, quality = 0.745, support = 5.0, residual support = 227.6: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 99.912% * 97.1994% (0.75 5.00 227.55) = 100.000% kept HB3 LEU 31 - HG13 ILE 48 7.37 +/- 1.30 0.056% * 0.2379% (0.46 0.02 0.02) = 0.000% HG13 ILE 79 - HG13 ILE 48 8.40 +/- 0.81 0.010% * 0.1091% (0.21 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 11.06 +/- 1.42 0.002% * 0.3845% (0.74 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 48 9.92 +/- 0.35 0.003% * 0.1555% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 9.36 +/- 0.97 0.006% * 0.0281% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG13 ILE 48 11.81 +/- 0.90 0.001% * 0.1211% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 48 12.11 +/- 0.35 0.001% * 0.1464% (0.28 0.02 0.02) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 11.38 +/- 0.85 0.002% * 0.0861% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 74 10.37 +/- 0.81 0.003% * 0.0421% (0.08 0.02 0.02) = 0.000% QG LYS+ 21 - HG13 ILE 48 14.43 +/- 0.92 0.000% * 0.2998% (0.57 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 10.59 +/- 0.58 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 16.28 +/- 1.09 0.000% * 0.3403% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 14.29 +/- 0.49 0.000% * 0.0978% (0.19 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 13.65 +/- 0.73 0.000% * 0.0684% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 14.72 +/- 0.87 0.000% * 0.0978% (0.19 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 16.87 +/- 2.49 0.000% * 0.1091% (0.21 0.02 0.02) = 0.000% T HG12 ILE 48 - HG2 ARG+ 74 17.05 +/- 0.91 0.000% * 0.1117% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 16.02 +/- 0.36 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 22.47 +/- 1.93 0.000% * 0.1105% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 18.09 +/- 0.53 0.000% * 0.0348% (0.07 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 26.70 +/- 3.19 0.000% * 0.0313% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 50.67 +/- 7.93 0.000% * 0.0873% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HG2 ARG+ 74 55.68 +/-10.70 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 227.6: O T HB ILE 48 - HG13 ILE 48 2.44 +/- 0.12 99.777% * 98.6217% (0.71 5.00 227.55) = 100.000% kept HB2 GLU- 36 - HG13 ILE 48 8.78 +/- 0.42 0.051% * 0.3187% (0.57 0.02 0.02) = 0.000% HG LEU 68 - HG13 ILE 48 10.53 +/- 1.52 0.032% * 0.0643% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 ARG+ 74 8.47 +/- 0.76 0.070% * 0.0267% (0.05 0.02 0.02) = 0.000% QG GLU- 89 - HG13 ILE 48 10.38 +/- 1.07 0.019% * 0.0643% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG13 ILE 48 11.91 +/- 1.23 0.011% * 0.0928% (0.17 0.02 0.02) = 0.000% HB2 MET 26 - HG13 ILE 48 12.25 +/- 1.11 0.009% * 0.0643% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HG13 ILE 48 14.47 +/- 1.79 0.003% * 0.1565% (0.28 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 10.32 +/- 0.77 0.020% * 0.0185% (0.03 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 15.85 +/- 0.80 0.001% * 0.1133% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 18.71 +/- 2.36 0.001% * 0.1287% (0.23 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 17.57 +/- 1.00 0.001% * 0.0928% (0.17 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 13.85 +/- 0.85 0.003% * 0.0185% (0.03 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 17.67 +/- 0.98 0.001% * 0.0267% (0.05 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 23.61 +/- 0.82 0.000% * 0.0916% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 24.26 +/- 3.39 0.000% * 0.0450% (0.08 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 21.89 +/- 1.05 0.000% * 0.0185% (0.03 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 28.33 +/- 4.10 0.000% * 0.0370% (0.07 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.44, residual support = 227.6: O T HA ILE 48 - HG13 ILE 48 3.44 +/- 0.18 99.836% * 99.1146% (0.52 5.44 227.55) = 100.000% kept HA GLU- 19 - HG13 ILE 48 14.81 +/- 1.02 0.019% * 0.4429% (0.63 0.02 0.02) = 0.000% HA ASP- 6 - HG2 ARG+ 74 10.98 +/- 0.66 0.110% * 0.0470% (0.07 0.02 0.02) = 0.000% HA ASP- 6 - HG13 ILE 48 15.14 +/- 1.00 0.017% * 0.1637% (0.23 0.02 0.02) = 0.000% HA GLU- 19 - HG2 ARG+ 74 16.46 +/- 0.56 0.009% * 0.1272% (0.18 0.02 0.02) = 0.000% T HA ILE 48 - HG2 ARG+ 74 16.47 +/- 0.67 0.009% * 0.1046% (0.15 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 5.0, residual support = 227.6: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 99.994% * 98.6827% (0.75 5.00 227.55) = 100.000% kept QG2 THR 10 - HG12 ILE 48 10.01 +/- 0.42 0.003% * 0.2824% (0.54 0.02 0.02) = 0.000% QG2 THR 42 - HG12 ILE 48 10.59 +/- 0.45 0.002% * 0.3652% (0.69 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 13.46 +/- 0.47 0.000% * 0.1485% (0.28 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG12 ILE 48 17.05 +/- 0.91 0.000% * 0.0783% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 38.84 +/- 7.40 0.000% * 0.0881% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 60.43 +/- 9.63 0.000% * 0.3548% (0.67 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 227.6: O T HB ILE 48 - HG12 ILE 48 2.46 +/- 0.12 99.871% * 99.0134% (0.71 5.00 227.55) = 100.000% kept HB2 GLU- 36 - HG12 ILE 48 8.63 +/- 0.35 0.057% * 0.3200% (0.57 0.02 0.02) = 0.000% HG LEU 68 - HG12 ILE 48 10.04 +/- 1.00 0.029% * 0.0646% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG12 ILE 48 11.46 +/- 0.83 0.012% * 0.0932% (0.17 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 10.77 +/- 0.62 0.016% * 0.0646% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HG12 ILE 48 11.73 +/- 0.70 0.010% * 0.0646% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HG12 ILE 48 14.62 +/- 1.95 0.004% * 0.1571% (0.28 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 18.90 +/- 2.33 0.001% * 0.1292% (0.23 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 17.34 +/- 0.66 0.001% * 0.0932% (0.17 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.44, residual support = 227.6: O T HA ILE 48 - HG12 ILE 48 3.57 +/- 0.21 99.954% * 99.3887% (0.65 5.44 227.55) = 100.000% kept HA GLU- 19 - HG12 ILE 48 14.57 +/- 0.59 0.024% * 0.4063% (0.73 0.02 0.02) = 0.000% HA ASP- 6 - HG12 ILE 48 14.76 +/- 0.64 0.023% * 0.2049% (0.37 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2075 (1.55, 0.74, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 1.5, residual support = 25.8: HG LEU 61 - QG2 ILE 48 3.46 +/- 0.23 97.007% * 93.7701% (0.97 1.50 25.80) = 99.978% kept HB3 LYS+ 58 - QG2 ILE 48 7.61 +/- 0.25 0.919% * 0.8084% (0.62 0.02 0.02) = 0.008% HG2 LYS+ 66 - QG2 ILE 48 8.32 +/- 0.32 0.564% * 0.8899% (0.69 0.02 0.02) = 0.006% HG3 LYS+ 34 - QG2 ILE 48 7.53 +/- 0.82 1.102% * 0.2884% (0.22 0.02 0.02) = 0.003% HD3 LYS+ 20 - QG2 ILE 48 9.98 +/- 0.60 0.187% * 1.2503% (0.97 0.02 0.02) = 0.003% HB3 LYS+ 69 - QG2 ILE 48 11.70 +/- 0.29 0.070% * 1.2926% (1.00 0.02 0.02) = 0.001% QD LYS+ 69 - QG2 ILE 48 11.41 +/- 0.31 0.081% * 0.9407% (0.73 0.02 0.02) = 0.001% QD LYS+ 21 - QG2 ILE 48 11.81 +/- 0.54 0.070% * 0.2269% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - QG2 ILE 48 51.81 +/- 8.42 0.000% * 0.5326% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2076 (1.78, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 2.92, residual support = 25.8: T HB2 LEU 61 - QG2 ILE 48 3.20 +/- 0.24 92.394% * 97.4766% (0.98 2.92 25.80) = 99.980% kept QD1 LEU 71 - QG2 ILE 48 5.01 +/- 0.24 6.758% * 0.2326% (0.34 0.02 0.02) = 0.017% QB ARG+ 78 - QG2 ILE 48 7.40 +/- 0.29 0.680% * 0.1896% (0.28 0.02 0.02) = 0.001% HD2 LYS+ 20 - QG2 ILE 48 10.53 +/- 0.32 0.080% * 0.6760% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 66 - QG2 ILE 48 10.80 +/- 0.30 0.066% * 0.6685% (0.98 0.02 0.02) = 0.000% QB GLU- 3 - QG2 ILE 48 13.11 +/- 0.25 0.021% * 0.5461% (0.80 0.02 0.02) = 0.000% QB LYS+ 109 - QG2 ILE 48 31.94 +/- 5.12 0.000% * 0.2105% (0.31 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2077 (1.78, 2.16, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 2.0, residual support = 25.8: HB2 LEU 61 - HB ILE 48 3.29 +/- 0.26 98.351% * 96.2661% (0.52 2.00 25.80) = 99.996% kept QD1 LEU 71 - HB ILE 48 6.66 +/- 0.21 1.602% * 0.2018% (0.11 0.02 0.02) = 0.003% HB3 LYS+ 66 - HB ILE 48 13.02 +/- 0.28 0.029% * 1.1297% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB ILE 48 14.75 +/- 0.42 0.014% * 1.1123% (0.61 0.02 0.02) = 0.000% T QB GLU- 3 - HB ILE 48 17.26 +/- 0.30 0.005% * 1.1123% (0.61 0.02 0.02) = 0.000% QB LYS+ 109 - HB ILE 48 38.13 +/- 5.76 0.000% * 0.1778% (0.10 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.44, residual support = 227.6: O T HA ILE 48 - HB ILE 48 3.02 +/- 0.00 99.987% * 99.3887% (0.54 5.44 227.55) = 100.000% kept T HA GLU- 19 - HB ILE 48 15.14 +/- 0.51 0.006% * 0.4063% (0.61 0.02 0.02) = 0.000% HA ASP- 6 - HB ILE 48 14.96 +/- 0.28 0.007% * 0.2049% (0.31 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2079 (5.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 3.19, residual support = 27.1: HA ALA 81 - QG2 ILE 48 4.28 +/- 0.23 64.466% * 79.4624% (0.95 3.49 30.83) = 87.860% kept HA LEU 50 - QG2 ILE 48 4.75 +/- 0.18 35.020% * 20.2066% (0.84 1.00 0.37) = 12.137% kept HA TYR 22 - QG2 ILE 48 9.60 +/- 0.19 0.514% * 0.3310% (0.69 0.02 0.02) = 0.003% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2080 (5.24, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.44, residual support = 30.8: T HA ALA 81 - QD1 ILE 48 2.34 +/- 0.25 99.820% * 99.5345% (0.69 6.44 30.83) = 100.000% kept HA LEU 50 - QD1 ILE 48 7.04 +/- 0.18 0.164% * 0.1878% (0.42 0.02 0.37) = 0.000% T HA TYR 22 - QD1 ILE 48 10.50 +/- 0.39 0.016% * 0.2777% (0.62 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2081 (8.62, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 6.77, residual support = 17.9: HN VAL 82 - QD1 ILE 48 3.45 +/- 0.28 96.137% * 99.1898% (0.69 6.77 17.87) = 99.991% kept HN LEU 61 - QD1 ILE 48 6.14 +/- 0.12 3.252% * 0.2633% (0.62 0.02 25.80) = 0.009% HN THR 85 - QD1 ILE 48 8.39 +/- 0.33 0.485% * 0.0581% (0.14 0.02 0.02) = 0.000% HN LEU 57 - QD1 ILE 48 12.43 +/- 0.32 0.047% * 0.1781% (0.42 0.02 0.02) = 0.000% HN GLU- 19 - QD1 ILE 48 11.61 +/- 0.39 0.075% * 0.0397% (0.09 0.02 0.02) = 0.000% HN MET 1 - QD1 ILE 48 19.32 +/- 1.99 0.004% * 0.2710% (0.63 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2082 (8.71, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 2.39, residual support = 30.8: HN ALA 81 - QD1 ILE 48 4.24 +/- 0.24 99.267% * 99.1927% (0.42 2.39 30.83) = 99.997% kept HN LYS+ 20 - QD1 ILE 48 10.16 +/- 0.39 0.573% * 0.3409% (0.17 0.02 0.02) = 0.002% HN SER 67 - QD1 ILE 48 12.62 +/- 0.41 0.159% * 0.4664% (0.23 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.03 A, kept. Peak 2083 (9.10, 0.64, 52.22 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 8.37, residual support = 227.6: HN ILE 48 - QD1 ILE 48 3.21 +/- 0.33 100.000% *100.0000% (0.52 8.37 227.55) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2084 (9.38, 0.64, 52.22 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 5.72, residual support = 49.3: HN GLN 49 - QD1 ILE 48 3.62 +/- 0.13 98.273% * 99.9029% (0.55 5.72 49.26) = 99.998% kept HN ASN 29 - QD1 ILE 48 7.22 +/- 0.41 1.727% * 0.0971% (0.15 0.02 0.02) = 0.002% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 7.49, residual support = 227.6: HN ILE 48 - HG13 ILE 48 3.20 +/- 0.73 99.993% * 99.9234% (0.71 7.49 227.55) = 100.000% kept HN ILE 48 - HG2 ARG+ 74 17.94 +/- 0.80 0.007% * 0.0766% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 7.49, residual support = 227.6: HN ILE 48 - HG12 ILE 48 3.64 +/- 0.60 100.000% *100.0000% (0.57 7.49 227.55) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 4.9, residual support = 25.1: HN LEU 61 - QG2 ILE 48 3.83 +/- 0.20 91.556% * 45.9124% (1.00 4.76 25.80) = 90.568% kept HN VAL 82 - QG2 ILE 48 5.81 +/- 0.23 8.155% * 53.6790% (0.90 6.19 17.87) = 9.431% kept HN LEU 57 - QG2 ILE 48 10.91 +/- 0.26 0.177% * 0.1615% (0.84 0.02 0.02) = 0.001% HN GLU- 19 - QG2 ILE 48 12.02 +/- 0.26 0.100% * 0.0538% (0.28 0.02 0.02) = 0.000% HN MET 1 - QG2 ILE 48 17.84 +/- 1.78 0.011% * 0.1933% (1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2088 (9.09, 0.74, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 8.09, residual support = 227.5: HN ILE 48 - QG2 ILE 48 3.83 +/- 0.06 95.205% * 99.9177% (0.53 8.09 227.55) = 99.996% kept HN ARG+ 47 - QG2 ILE 48 6.32 +/- 0.08 4.795% * 0.0823% (0.18 0.02 49.10) = 0.004% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2089 (9.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.92, residual support = 1.92: HN HIS 80 - QG2 ILE 48 3.82 +/- 0.31 99.573% * 98.4715% (0.92 1.92 1.92) = 99.997% kept HN GLY 76 - QG2 ILE 48 10.51 +/- 0.21 0.245% * 0.7202% (0.65 0.02 0.02) = 0.002% HN ASP- 6 - QG2 ILE 48 11.10 +/- 0.26 0.181% * 0.8084% (0.73 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2090 (9.39, 0.74, 59.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.94, residual support = 49.3: HN GLN 49 - QG2 ILE 48 2.63 +/- 0.23 100.000% *100.0000% (0.99 5.94 49.26) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 3.16, residual support = 25.4: HN LEU 61 - HB ILE 48 3.89 +/- 0.19 95.616% * 46.6908% (0.63 3.12 25.80) = 95.160% kept HN VAL 82 - HB ILE 48 6.60 +/- 0.30 4.311% * 52.6752% (0.56 3.92 17.87) = 4.840% kept HN LEU 57 - HB ILE 48 13.65 +/- 0.32 0.053% * 0.2506% (0.52 0.02 0.02) = 0.000% HN GLU- 19 - HB ILE 48 16.56 +/- 0.32 0.017% * 0.0834% (0.17 0.02 0.02) = 0.000% HN MET 1 - HB ILE 48 23.05 +/- 2.07 0.003% * 0.3000% (0.63 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.49, residual support = 227.6: O HN ILE 48 - HB ILE 48 2.62 +/- 0.13 99.992% * 99.9405% (0.63 7.49 227.55) = 100.000% kept HN ILE 9 - HB ILE 48 12.65 +/- 0.23 0.008% * 0.0595% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 5.99, residual support = 49.3: O HN GLN 49 - HA ILE 48 2.20 +/- 0.03 99.988% * 99.7583% (0.55 5.99 49.26) = 100.000% kept HN ASN 29 - HA ILE 48 9.93 +/- 0.28 0.012% * 0.2417% (0.40 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.1, residual support = 182.0: O T HB3 GLN 49 - HG3 GLN 49 2.56 +/- 0.19 98.287% * 98.5136% (0.99 7.10 182.02) = 99.997% kept HB2 LEU 57 - HG3 GLN 49 6.43 +/- 0.65 0.576% * 0.1923% (0.69 0.02 55.42) = 0.001% HG2 ARG+ 47 - HG3 GLN 49 6.33 +/- 0.94 0.604% * 0.1473% (0.53 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG3 GLN 49 6.93 +/- 0.62 0.384% * 0.0989% (0.35 0.02 0.02) = 0.000% QD LYS+ 58 - HG3 GLN 49 8.43 +/- 0.82 0.127% * 0.1363% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 GLN 49 12.45 +/- 0.72 0.009% * 0.2793% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HG3 GLN 49 12.30 +/- 0.53 0.010% * 0.0623% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 GLN 49 15.87 +/- 0.99 0.002% * 0.0864% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 GLN 49 20.14 +/- 0.61 0.000% * 0.2584% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 GLN 49 18.52 +/- 0.83 0.001% * 0.0554% (0.20 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 56.64 +/- 9.96 0.000% * 0.1698% (0.61 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 7.08, residual support = 182.0: O HB3 GLN 49 - HG2 GLN 49 3.00 +/- 0.14 92.772% * 98.3914% (0.87 7.08 182.02) = 99.992% kept HG2 ARG+ 47 - HG2 GLN 49 5.10 +/- 0.88 6.499% * 0.0989% (0.31 0.02 0.02) = 0.007% HB2 LEU 57 - HG2 GLN 49 7.72 +/- 0.53 0.341% * 0.1437% (0.45 0.02 55.42) = 0.001% HB3 LYS+ 58 - HG2 GLN 49 8.14 +/- 0.51 0.244% * 0.1040% (0.32 0.02 0.02) = 0.000% QD LYS+ 58 - HG2 GLN 49 9.58 +/- 0.65 0.091% * 0.0891% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HG2 GLN 49 12.79 +/- 0.47 0.016% * 0.2874% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HG2 GLN 49 12.57 +/- 0.41 0.017% * 0.1317% (0.41 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLN 49 18.75 +/- 0.77 0.002% * 0.3204% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG2 GLN 49 14.91 +/- 0.94 0.007% * 0.0494% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 GLN 49 17.32 +/- 0.81 0.003% * 0.1203% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLN 49 16.22 +/- 0.51 0.004% * 0.0799% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLN 49 16.11 +/- 0.62 0.004% * 0.0634% (0.20 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLN 49 55.92 +/- 9.92 0.000% * 0.1203% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 6.98, residual support = 182.0: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 99.436% * 98.1924% (0.99 6.98 182.02) = 99.999% kept HG3 GLU- 60 - HG2 GLN 49 4.43 +/- 0.61 0.552% * 0.0968% (0.34 0.02 7.91) = 0.001% HB ILE 79 - HG2 GLN 49 9.32 +/- 0.22 0.004% * 0.1949% (0.69 0.02 4.13) = 0.000% QB MET 18 - HG2 GLN 49 12.83 +/- 0.57 0.001% * 0.2370% (0.84 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLN 49 10.31 +/- 0.89 0.003% * 0.0562% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 11.39 +/- 0.65 0.001% * 0.0789% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 11.58 +/- 0.57 0.001% * 0.0708% (0.25 0.02 0.02) = 0.000% QG MET 96 - HG2 GLN 49 15.89 +/- 1.68 0.000% * 0.2782% (0.98 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 49 13.65 +/- 0.81 0.000% * 0.0708% (0.25 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 19.29 +/- 2.10 0.000% * 0.2684% (0.95 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 21.08 +/- 2.32 0.000% * 0.1949% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 15.99 +/- 0.65 0.000% * 0.0438% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 59.85 +/- 9.80 0.000% * 0.2169% (0.76 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.258, support = 6.59, residual support = 182.0: O T HA GLN 49 - HB3 GLN 49 2.67 +/- 0.09 99.564% * 99.7984% (0.26 6.59 182.02) = 99.999% kept HA GLN 49 - HB2 ARG+ 47 7.30 +/- 0.78 0.355% * 0.1336% (0.11 0.02 0.02) = 0.000% T HA ASN 12 - HB3 GLN 49 10.84 +/- 0.63 0.025% * 0.0472% (0.04 0.02 0.02) = 0.000% HA ASN 12 - HB2 ARG+ 47 9.35 +/- 0.29 0.055% * 0.0208% (0.02 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.7, residual support = 182.0: O T HA GLN 49 - HG3 GLN 49 2.53 +/- 0.40 99.972% * 99.9046% (0.97 6.70 182.02) = 100.000% kept T HA ASN 12 - HG3 GLN 49 11.70 +/- 0.84 0.028% * 0.0954% (0.31 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.7, residual support = 182.0: O T HA GLN 49 - HG2 GLN 49 2.80 +/- 0.29 99.952% * 99.9536% (0.99 6.70 182.02) = 100.000% kept T HA ASN 12 - HG2 GLN 49 10.66 +/- 0.83 0.048% * 0.0464% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.9, residual support = 110.0: T HB2 HIS 80 - HB2 GLN 49 1.99 +/- 0.14 99.981% * 99.6587% (0.41 5.90 109.98) = 100.000% kept QB TYR 77 - HB2 GLN 49 8.52 +/- 0.27 0.019% * 0.1570% (0.19 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 GLN 49 16.72 +/- 0.83 0.000% * 0.1843% (0.23 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.68, residual support = 182.0: O HA GLN 49 - HB2 GLN 49 3.01 +/- 0.05 99.903% * 99.9452% (0.43 5.68 182.02) = 100.000% kept HA ASN 12 - HB2 GLN 49 9.72 +/- 0.60 0.097% * 0.0548% (0.07 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.251, support = 4.83, residual support = 110.0: T HB2 HIS 80 - HB3 GLN 49 3.07 +/- 0.46 98.332% * 99.2206% (0.25 4.83 109.98) = 99.997% kept HB2 HIS 80 - HB2 ARG+ 47 7.17 +/- 0.92 1.253% * 0.1813% (0.11 0.02 0.02) = 0.002% QB TYR 77 - HB3 GLN 49 8.19 +/- 0.36 0.390% * 0.1910% (0.12 0.02 0.02) = 0.001% HD2 ARG+ 74 - HB3 GLN 49 16.09 +/- 0.94 0.007% * 0.2241% (0.14 0.02 0.02) = 0.000% QB TYR 77 - HB2 ARG+ 47 13.62 +/- 0.74 0.017% * 0.0842% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 ARG+ 47 21.88 +/- 1.33 0.001% * 0.0988% (0.06 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 5.86, residual support = 94.1: T HD2 HIS 80 - HB2 GLN 49 2.93 +/- 0.61 33.369% * 91.5706% (0.43 6.46 109.98) = 84.473% kept T QE PHE 51 - HB2 GLN 49 2.40 +/- 0.47 66.631% * 8.4294% (0.10 2.65 7.82) = 15.527% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.355, support = 0.0199, residual support = 0.0199: HN THR 11 - HB2 GLN 49 9.29 +/- 0.23 38.999% * 15.2887% (0.43 0.02 0.02) = 58.985% kept HN ASP- 83 - HB2 GLN 49 9.97 +/- 0.58 26.679% * 9.3559% (0.26 0.02 0.02) = 24.692% kept HN ASN 88 - HB2 GLN 49 13.17 +/- 1.29 6.016% * 14.2393% (0.40 0.02 0.02) = 8.475% kept HN GLN 56 - HB2 GLN 49 9.91 +/- 0.51 27.720% * 2.7014% (0.08 0.02 0.02) = 7.408% kept HN GLU- 3 - HB2 GLN 49 22.80 +/- 0.40 0.178% * 12.8842% (0.36 0.02 0.02) = 0.226% HN VAL 4 - HB2 GLN 49 20.75 +/- 0.29 0.313% * 3.8463% (0.11 0.02 0.02) = 0.119% HN GLU- 101 - HB2 GLN 49 28.13 +/- 2.38 0.057% * 9.3559% (0.26 0.02 0.02) = 0.052% HN ASP- 105 - HB2 GLN 49 37.49 +/- 4.89 0.015% * 14.2393% (0.40 0.02 0.02) = 0.021% HN ASP- 104 - HB2 GLN 49 34.60 +/- 4.07 0.020% * 8.7331% (0.24 0.02 0.02) = 0.017% HN ASP- 112 - HB2 GLN 49 54.59 +/- 9.90 0.003% * 9.3559% (0.26 0.02 0.02) = 0.003% Distance limit 4.84 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.52, residual support = 182.0: O HN GLN 49 - HB2 GLN 49 2.66 +/- 0.24 99.994% * 99.9147% (0.34 6.52 182.02) = 100.000% kept HN ASN 29 - HB2 GLN 49 13.72 +/- 0.27 0.006% * 0.0853% (0.10 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.171, support = 3.59, residual support = 52.7: T QE PHE 51 - HB3 GLN 49 2.07 +/- 0.38 89.301% * 11.9362% (0.11 1.85 7.82) = 56.024% kept HD2 HIS 80 - HB3 GLN 49 4.10 +/- 0.85 9.520% * 87.8735% (0.25 5.81 109.98) = 43.968% kept T HD2 HIS 80 - HB2 ARG+ 47 5.16 +/- 1.06 1.155% * 0.1334% (0.11 0.02 0.02) = 0.008% QE PHE 51 - HB2 ARG+ 47 8.33 +/- 0.77 0.024% * 0.0568% (0.05 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 7.56, residual support = 182.0: O HN GLN 49 - HB3 GLN 49 3.58 +/- 0.29 95.007% * 99.8835% (0.25 7.56 182.02) = 99.994% kept HN GLN 49 - HB2 ARG+ 47 6.37 +/- 0.84 4.993% * 0.1165% (0.11 0.02 0.02) = 0.006% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 7.26, residual support = 74.0: HN LEU 50 - HB3 GLN 49 3.09 +/- 0.44 99.496% * 98.8460% (0.26 7.26 73.98) = 100.000% kept HN LEU 50 - HB2 ARG+ 47 9.53 +/- 0.81 0.237% * 0.1200% (0.11 0.02 0.02) = 0.000% HN THR 11 - HB3 GLN 49 10.54 +/- 0.48 0.142% * 0.0478% (0.05 0.02 0.02) = 0.000% HN THR 11 - HB2 ARG+ 47 10.24 +/- 0.55 0.114% * 0.0211% (0.02 0.02 0.02) = 0.000% HN VAL 4 - HB3 GLN 49 20.77 +/- 0.33 0.002% * 0.2581% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - HB2 ARG+ 47 18.98 +/- 2.07 0.006% * 0.0586% (0.06 0.02 0.02) = 0.000% HN GLU- 98 - HB3 GLN 49 22.56 +/- 1.75 0.002% * 0.1328% (0.13 0.02 0.02) = 0.000% HN VAL 4 - HB2 ARG+ 47 24.62 +/- 0.71 0.001% * 0.1138% (0.11 0.02 0.02) = 0.000% HN ASP- 104 - HB2 ARG+ 47 31.39 +/- 4.69 0.000% * 0.0778% (0.07 0.02 0.02) = 0.000% HN ASP- 104 - HB3 GLN 49 35.24 +/- 4.01 0.000% * 0.1765% (0.17 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 ARG+ 47 46.45 +/- 8.58 0.000% * 0.0451% (0.04 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 GLN 49 49.93 +/- 8.22 0.000% * 0.1024% (0.10 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.13, residual support = 182.0: O HE22 GLN 49 - HG2 GLN 49 3.77 +/- 0.18 100.000% *100.0000% (0.95 4.13 182.02) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.12, residual support = 74.0: HN LEU 50 - HG2 GLN 49 4.67 +/- 0.48 96.861% * 96.8982% (0.45 6.13 73.98) = 99.990% kept HN THR 11 - HG2 GLN 49 10.87 +/- 0.56 0.766% * 0.5651% (0.80 0.02 0.02) = 0.005% HN ASP- 83 - HG2 GLN 49 9.73 +/- 0.97 1.697% * 0.1397% (0.20 0.02 0.02) = 0.003% HN ASN 88 - HG2 GLN 49 12.09 +/- 1.37 0.655% * 0.3435% (0.49 0.02 0.02) = 0.002% HN VAL 4 - HG2 GLN 49 22.08 +/- 0.31 0.009% * 0.4848% (0.69 0.02 0.02) = 0.000% HN GLU- 3 - HG2 GLN 49 23.95 +/- 0.34 0.006% * 0.2649% (0.38 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLN 49 33.76 +/- 3.92 0.001% * 0.6811% (0.97 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLN 49 27.03 +/- 2.23 0.003% * 0.1397% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLN 49 36.75 +/- 4.67 0.001% * 0.3435% (0.49 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLN 49 54.22 +/- 9.47 0.000% * 0.1397% (0.20 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.6, residual support = 182.0: HN GLN 49 - HG2 GLN 49 3.58 +/- 0.31 100.000% *100.0000% (0.97 7.60 182.02) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.57, residual support = 182.0: O HE22 GLN 49 - HG3 GLN 49 3.58 +/- 0.16 100.000% *100.0000% (1.00 4.57 182.02) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.66, residual support = 182.0: HN GLN 49 - HG3 GLN 49 4.38 +/- 0.22 100.000% *100.0000% (0.99 7.66 182.02) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 6.77, residual support = 74.0: HN LEU 50 - HG3 GLN 49 3.77 +/- 0.45 99.733% * 98.5832% (0.69 6.77 73.98) = 99.999% kept HN THR 11 - HG3 GLN 49 11.93 +/- 0.41 0.145% * 0.2399% (0.57 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLN 49 13.41 +/- 1.47 0.112% * 0.1178% (0.28 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLN 49 22.00 +/- 0.45 0.003% * 0.3800% (0.90 0.02 0.02) = 0.000% HN GLU- 98 - HG3 GLN 49 21.48 +/- 1.57 0.004% * 0.0573% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLN 49 23.89 +/- 0.46 0.002% * 0.0839% (0.20 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLN 49 34.66 +/- 3.88 0.000% * 0.4200% (0.99 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLN 49 37.65 +/- 4.62 0.000% * 0.1178% (0.28 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.98, residual support = 172.6: O HN LEU 50 - HA LEU 50 2.93 +/- 0.00 99.996% * 99.2627% (0.96 6.98 172.64) = 100.000% kept HN VAL 4 - HA LEU 50 16.37 +/- 0.31 0.003% * 0.2359% (0.80 0.02 0.02) = 0.000% HN GLU- 98 - HA LEU 50 22.56 +/- 1.36 0.001% * 0.2024% (0.68 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 34.80 +/- 4.08 0.000% * 0.1321% (0.45 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 49.18 +/- 8.18 0.000% * 0.1668% (0.56 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 7.11, residual support = 105.6: O HN PHE 51 - HA LEU 50 2.22 +/- 0.02 100.000% *100.0000% (0.96 7.11 105.58) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.509, support = 3.31, residual support = 19.1: HN GLY 59 - HB2 LEU 50 4.33 +/- 0.34 40.536% * 78.6302% (0.64 3.35 14.35) = 72.281% kept QD TYR 77 - HB2 LEU 50 4.05 +/- 0.36 59.306% * 20.6092% (0.17 3.22 31.46) = 27.718% kept QD TYR 22 - HB2 LEU 50 10.96 +/- 0.36 0.148% * 0.1996% (0.27 0.02 0.02) = 0.001% HD22 ASN 88 - HB2 LEU 50 17.21 +/- 1.32 0.011% * 0.5610% (0.76 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 7.67, residual support = 172.6: O HN LEU 50 - HB2 LEU 50 2.84 +/- 0.08 99.992% * 99.3108% (0.87 7.67 172.64) = 100.000% kept HN VAL 4 - HB2 LEU 50 16.98 +/- 0.41 0.002% * 0.2520% (0.85 0.02 0.02) = 0.000% HN THR 11 - HB2 LEU 50 14.56 +/- 0.20 0.006% * 0.0517% (0.17 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 22.70 +/- 1.39 0.000% * 0.1171% (0.39 0.02 0.02) = 0.000% HN ASP- 104 - HB2 LEU 50 35.46 +/- 3.96 0.000% * 0.1794% (0.60 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 50.06 +/- 7.86 0.000% * 0.0891% (0.30 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.378, support = 3.17, residual support = 22.5: HN GLY 59 - HB3 LEU 50 5.09 +/- 0.28 46.861% * 54.4084% (0.39 3.35 14.35) = 52.337% kept QD TYR 77 - HB3 LEU 50 5.00 +/- 0.24 52.218% * 44.4580% (0.36 2.98 31.46) = 47.655% kept QD TYR 22 - HB3 LEU 50 9.97 +/- 0.39 0.874% * 0.4104% (0.50 0.02 0.02) = 0.007% HD22 ASN 88 - HB3 LEU 50 16.37 +/- 1.24 0.047% * 0.7232% (0.88 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 7.64, residual support = 172.6: O HN LEU 50 - HB3 LEU 50 2.53 +/- 0.08 99.994% * 99.1037% (0.76 7.64 172.64) = 100.000% kept HN THR 11 - HB3 LEU 50 13.92 +/- 0.23 0.004% * 0.1123% (0.33 0.02 0.02) = 0.000% HN VAL 4 - HB3 LEU 50 16.53 +/- 0.45 0.001% * 0.2965% (0.87 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 18.56 +/- 1.27 0.001% * 0.0462% (0.14 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 21.13 +/- 1.36 0.000% * 0.0746% (0.22 0.02 0.02) = 0.000% HN ASP- 104 - HB3 LEU 50 33.95 +/- 3.89 0.000% * 0.2683% (0.79 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 36.85 +/- 4.69 0.000% * 0.0462% (0.14 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 48.68 +/- 7.72 0.000% * 0.0524% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 7.11, residual support = 105.6: HN PHE 51 - HB3 LEU 50 4.42 +/- 0.05 100.000% *100.0000% (0.53 7.11 105.58) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.87, residual support = 31.5: QD TYR 77 - HG LEU 50 2.44 +/- 0.21 99.647% * 98.5941% (0.41 6.87 31.46) = 99.999% kept HN GLY 59 - HG LEU 50 6.65 +/- 0.26 0.307% * 0.3132% (0.45 0.02 14.35) = 0.001% QD TYR 22 - HG LEU 50 9.01 +/- 0.37 0.045% * 0.3956% (0.57 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 50 17.70 +/- 1.23 0.001% * 0.6971% (1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 0.0198, residual support = 28.9: HN TYR 77 - HG LEU 50 5.56 +/- 0.18 89.634% * 24.8409% (0.84 0.02 31.46) = 91.975% kept HN ASP- 75 - HG LEU 50 8.23 +/- 0.49 9.098% * 19.2389% (0.65 0.02 0.02) = 7.230% kept HE21 GLN 56 - HG LEU 50 11.98 +/- 1.20 1.119% * 14.4760% (0.49 0.02 0.02) = 0.669% HD21 ASN 88 - HG LEU 50 18.51 +/- 0.54 0.069% * 25.7973% (0.87 0.02 0.02) = 0.073% HN PHE 16 - HG LEU 50 18.05 +/- 0.88 0.081% * 15.6469% (0.53 0.02 0.02) = 0.052% Distance limit 4.56 A violated in 20 structures by 0.92 A, eliminated. Peak unassigned. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 7.23, residual support = 172.6: HN LEU 50 - HG LEU 50 4.54 +/- 0.02 99.766% * 99.0536% (0.87 7.23 172.64) = 100.000% kept HN VAL 4 - HG LEU 50 14.78 +/- 0.34 0.084% * 0.3131% (0.99 0.02 0.02) = 0.000% HN THR 11 - HG LEU 50 13.75 +/- 0.20 0.129% * 0.1185% (0.38 0.02 0.02) = 0.000% HN ASN 88 - HG LEU 50 20.35 +/- 1.23 0.013% * 0.0487% (0.15 0.02 0.02) = 0.000% HN GLU- 98 - HG LEU 50 23.23 +/- 1.44 0.006% * 0.0788% (0.25 0.02 0.02) = 0.000% HN ASP- 104 - HG LEU 50 35.33 +/- 4.34 0.001% * 0.2833% (0.90 0.02 0.02) = 0.000% HN ASP- 105 - HG LEU 50 38.11 +/- 5.16 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% HN ARG+ 110 - HG LEU 50 49.55 +/- 8.21 0.000% * 0.0553% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 5.31, residual support = 9.61: HN ARG+ 78 - HG LEU 50 3.96 +/- 0.17 99.595% * 99.8952% (1.00 5.31 9.61) = 100.000% kept HN THR 62 - HG LEU 50 10.03 +/- 0.37 0.405% * 0.1048% (0.28 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.943, support = 0.02, residual support = 6.66: HN HIS 80 - HG LEU 50 6.17 +/- 0.22 77.739% * 37.9967% (0.98 0.02 8.18) = 81.461% kept HN GLY 76 - HG LEU 50 7.93 +/- 0.20 17.630% * 29.6247% (0.76 0.02 0.02) = 14.404% kept HN ASP- 6 - HG LEU 50 9.90 +/- 0.33 4.631% * 32.3786% (0.84 0.02 0.02) = 4.135% kept Distance limit 4.97 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 8.34, residual support = 105.6: HN PHE 51 - HG LEU 50 2.70 +/- 0.13 100.000% *100.0000% (0.99 8.34 105.58) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.11, residual support = 105.6: HN PHE 51 - HB2 LEU 50 3.88 +/- 0.12 100.000% *100.0000% (0.87 7.11 105.58) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 4.2, residual support = 8.18: HN HIS 80 - HA LEU 50 3.90 +/- 0.28 99.285% * 99.2282% (0.97 4.20 8.18) = 99.997% kept HN GLY 76 - HA LEU 50 9.43 +/- 0.13 0.543% * 0.3688% (0.76 0.02 0.02) = 0.002% HN ASP- 6 - HA LEU 50 11.32 +/- 0.30 0.172% * 0.4030% (0.83 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.84, residual support = 172.6: HN LEU 50 - QD1 LEU 50 4.43 +/- 0.04 92.252% * 98.7238% (0.87 6.84 172.64) = 99.993% kept HN VAL 4 - QD1 LEU 68 6.96 +/- 0.24 6.342% * 0.0717% (0.22 0.02 0.02) = 0.005% HN VAL 4 - QD1 LEU 50 12.15 +/- 0.42 0.223% * 0.3297% (0.99 0.02 0.02) = 0.001% HN LEU 50 - QD1 LEU 68 9.79 +/- 0.31 0.812% * 0.0627% (0.19 0.02 0.02) = 0.001% HN THR 11 - QD1 LEU 50 13.39 +/- 0.17 0.122% * 0.1249% (0.38 0.02 0.02) = 0.000% HN THR 11 - QD1 LEU 68 13.72 +/- 0.32 0.106% * 0.0271% (0.08 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 50 19.00 +/- 1.25 0.016% * 0.0830% (0.25 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 50 18.12 +/- 1.07 0.022% * 0.0513% (0.15 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 68 15.95 +/- 1.77 0.057% * 0.0180% (0.05 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 68 24.45 +/- 4.77 0.012% * 0.0648% (0.19 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 50 29.34 +/- 3.67 0.002% * 0.2984% (0.90 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 68 26.60 +/- 5.38 0.017% * 0.0112% (0.03 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 68 19.50 +/- 0.74 0.013% * 0.0112% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 50 31.69 +/- 4.32 0.001% * 0.0513% (0.15 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 50 41.32 +/- 6.72 0.000% * 0.0583% (0.18 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 68 36.08 +/- 7.43 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 5.7, residual support = 74.0: HA GLN 49 - HB2 LEU 50 5.01 +/- 0.09 70.368% * 99.0389% (0.43 5.70 73.98) = 99.958% kept HA ILE 79 - HB2 LEU 50 5.81 +/- 0.24 29.386% * 0.0966% (0.12 0.02 8.12) = 0.041% HA THR 10 - HB2 LEU 50 13.60 +/- 0.42 0.178% * 0.2680% (0.33 0.02 0.02) = 0.001% HA ASN 12 - HB2 LEU 50 16.01 +/- 0.47 0.069% * 0.5965% (0.73 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.07 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 5.73, residual support = 74.0: HA GLN 49 - HB3 LEU 50 4.09 +/- 0.04 99.966% * 99.8584% (0.81 5.74 73.98) = 100.000% kept HA ASN 12 - HB3 LEU 50 15.54 +/- 0.48 0.034% * 0.1416% (0.33 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 0.0195, residual support = 0.0195: HA GLU- 60 - HG LEU 50 7.91 +/- 0.36 88.197% * 60.5393% (0.87 0.02 0.02) = 97.409% kept HA ASP- 54 - HG LEU 50 11.25 +/- 0.23 10.970% * 10.7685% (0.15 0.02 0.02) = 2.155% HA ASP- 83 - HG LEU 50 17.26 +/- 0.24 0.833% * 28.6922% (0.41 0.02 0.02) = 0.436% Distance limit 4.01 A violated in 20 structures by 3.90 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.25, residual support = 31.5: HA TYR 77 - HG LEU 50 4.38 +/- 0.20 96.436% * 93.2627% (0.57 2.25 31.46) = 99.974% kept HA1 GLY 59 - HG LEU 50 8.10 +/- 0.38 2.749% * 0.6565% (0.45 0.02 14.35) = 0.020% HA GLN 56 - HG LEU 50 9.77 +/- 0.18 0.805% * 0.6020% (0.41 0.02 0.02) = 0.005% HB THR 42 - HG LEU 50 21.02 +/- 0.32 0.008% * 1.1190% (0.76 0.02 0.02) = 0.000% HA SER 103 - HG LEU 50 33.91 +/- 3.85 0.001% * 1.4131% (0.97 0.02 0.02) = 0.000% HA TYR 107 - HG LEU 50 43.41 +/- 6.58 0.000% * 1.4353% (0.98 0.02 0.02) = 0.000% HA MET 102 - HG LEU 50 32.06 +/- 3.57 0.001% * 0.1982% (0.14 0.02 0.02) = 0.000% HA SER 113 - HG LEU 50 57.64 +/-10.09 0.000% * 1.3132% (0.90 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.87, residual support = 31.5: T QB TYR 77 - HG LEU 50 2.41 +/- 0.18 99.769% * 98.8961% (1.00 3.87 31.46) = 99.999% kept HB2 HIS 80 - HG LEU 50 7.76 +/- 0.33 0.103% * 0.2903% (0.57 0.02 8.18) = 0.000% HA ARG+ 74 - HG LEU 50 7.84 +/- 0.27 0.095% * 0.3110% (0.61 0.02 0.02) = 0.000% HD2 ARG+ 74 - HG LEU 50 9.42 +/- 0.74 0.033% * 0.5026% (0.98 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 1.5, residual support = 5.31: T HA VAL 73 - HG LEU 50 3.45 +/- 0.16 99.993% * 99.6954% (0.76 1.50 5.31) = 100.000% kept HB2 ASN 12 - HG LEU 50 17.12 +/- 0.46 0.007% * 0.3046% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 0.855, residual support = 5.94: HB2 ASP- 52 - HG LEU 50 4.41 +/- 0.13 99.149% * 90.3773% (0.69 0.86 5.94) = 99.988% kept HB2 ASP- 55 - HG LEU 50 11.26 +/- 0.21 0.359% * 0.9498% (0.31 0.02 0.02) = 0.004% HE2 LYS+ 32 - HG LEU 50 14.72 +/- 0.45 0.074% * 2.9110% (0.95 0.02 0.02) = 0.002% HB3 PHE 91 - HG LEU 50 15.44 +/- 1.03 0.063% * 2.9698% (0.97 0.02 0.02) = 0.002% HD3 ARG+ 47 - HG LEU 50 13.85 +/- 0.74 0.112% * 1.4979% (0.49 0.02 0.02) = 0.002% T HG2 MET 26 - HG LEU 50 12.20 +/- 0.63 0.241% * 0.6851% (0.22 0.02 0.02) = 0.002% HB2 TYR 100 - HG LEU 50 29.34 +/- 2.76 0.001% * 0.6090% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.03 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.93, residual support = 7.81: T QD1 ILE 79 - HG LEU 50 3.13 +/- 0.15 79.461% * 66.7143% (1.00 3.11 8.12) = 89.145% kept T QG2 VAL 73 - HG LEU 50 4.02 +/- 0.32 20.177% * 31.9845% (0.99 1.50 5.31) = 10.853% kept QD1 LEU 57 - HG LEU 50 8.57 +/- 0.34 0.203% * 0.4293% (1.00 0.02 16.68) = 0.001% QG2 THR 10 - HG LEU 50 9.57 +/- 0.49 0.105% * 0.1470% (0.34 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 50 11.15 +/- 0.53 0.040% * 0.2956% (0.69 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 50 13.22 +/- 0.30 0.014% * 0.4293% (1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.09 A, kept. Peak 2139 (0.76, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 0.793, residual support = 6.38: QD1 LEU 61 - HB3 LEU 50 3.21 +/- 0.33 88.419% * 54.0848% (0.83 0.75 7.02) = 90.464% kept QG2 ILE 48 - HB3 LEU 50 4.61 +/- 0.17 11.306% * 44.5700% (0.43 1.20 0.37) = 9.533% kept QD2 LEU 35 - HB3 LEU 50 9.52 +/- 0.53 0.151% * 0.6268% (0.36 0.02 0.02) = 0.002% QG2 THR 10 - HB3 LEU 50 9.88 +/- 0.52 0.123% * 0.7184% (0.41 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 2 chemical-shift based assignments, quality = 0.52, support = 0.0198, residual support = 0.0198: HA GLU- 60 - QD1 LEU 50 6.69 +/- 0.32 95.216% * 82.1469% (0.53 0.02 0.02) = 98.920% kept HA GLU- 60 - QD1 LEU 68 11.07 +/- 0.36 4.784% * 17.8531% (0.11 0.02 0.02) = 1.080% Distance limit 4.47 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.88, residual support = 51.3: QB ARG+ 78 - HB3 PHE 51 2.67 +/- 0.23 99.969% * 97.3189% (0.98 3.88 51.29) = 100.000% kept QD1 LEU 71 - HB3 PHE 51 12.66 +/- 0.18 0.010% * 0.5017% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 PHE 51 13.20 +/- 0.19 0.008% * 0.4510% (0.88 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 PHE 51 12.58 +/- 0.29 0.010% * 0.2067% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 PHE 51 19.83 +/- 0.47 0.001% * 0.4362% (0.85 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 PHE 51 16.46 +/- 0.35 0.002% * 0.1254% (0.25 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 PHE 51 21.55 +/- 0.57 0.000% * 0.3454% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 PHE 51 20.21 +/- 0.20 0.001% * 0.1119% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 PHE 51 45.81 +/- 7.36 0.000% * 0.5028% (0.98 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.887, support = 3.09, residual support = 70.0: HB3 LYS+ 58 - HB3 PHE 51 5.57 +/- 0.24 30.366% * 56.6222% (0.98 4.05 80.37) = 55.200% kept HG2 ARG+ 78 - HB3 PHE 51 5.01 +/- 0.71 55.400% * 19.9629% (0.82 1.70 51.29) = 35.506% kept HG2 LYS+ 58 - HB3 PHE 51 6.74 +/- 0.62 12.727% * 22.7344% (0.60 2.67 80.37) = 9.289% kept HG13 ILE 9 - HB3 PHE 51 12.47 +/- 0.51 0.246% * 0.2588% (0.91 0.02 0.02) = 0.002% HG12 ILE 79 - HB3 PHE 51 9.58 +/- 0.17 1.115% * 0.0491% (0.17 0.02 19.59) = 0.002% QB ALA 13 - HB3 PHE 51 14.45 +/- 0.36 0.097% * 0.2036% (0.71 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 PHE 51 17.84 +/- 0.18 0.027% * 0.1257% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 PHE 51 18.37 +/- 0.16 0.023% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 1.5, residual support = 5.56: HA ASP- 55 - HB3 PHE 51 3.10 +/- 0.08 99.932% * 88.5754% (0.56 1.50 5.56) = 99.999% kept HA ASP- 75 - HB3 PHE 51 11.39 +/- 0.17 0.042% * 1.6703% (0.79 0.02 0.02) = 0.001% HA LYS+ 69 - HB3 PHE 51 15.50 +/- 0.24 0.007% * 2.0814% (0.98 0.02 0.02) = 0.000% HA VAL 82 - HB3 PHE 51 13.76 +/- 0.54 0.014% * 0.4128% (0.19 0.02 0.02) = 0.000% HA ASN 29 - HB3 PHE 51 18.57 +/- 0.38 0.002% * 1.9733% (0.93 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 PHE 51 21.11 +/- 0.15 0.001% * 2.0447% (0.96 0.02 0.02) = 0.000% HA SER 95 - HB3 PHE 51 21.55 +/- 0.85 0.001% * 1.2652% (0.60 0.02 0.02) = 0.000% HA ALA 65 - HB3 PHE 51 21.83 +/- 0.18 0.001% * 1.2652% (0.60 0.02 0.02) = 0.000% HB2 SER 67 - HB3 PHE 51 19.95 +/- 0.33 0.001% * 0.7116% (0.34 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.752, support = 0.0198, residual support = 5.49: HA ASP- 55 - HB2 PHE 51 4.69 +/- 0.09 98.753% * 13.2943% (0.76 0.02 5.56) = 98.768% kept HA ASP- 75 - HB2 PHE 51 10.63 +/- 0.29 0.737% * 16.0226% (0.92 0.02 0.02) = 0.888% HA VAL 82 - HB2 PHE 51 12.53 +/- 0.53 0.284% * 6.2311% (0.36 0.02 0.02) = 0.133% HA LYS+ 69 - HB2 PHE 51 14.63 +/- 0.23 0.108% * 14.8897% (0.85 0.02 0.02) = 0.121% HA ASN 29 - HB2 PHE 51 16.95 +/- 0.39 0.045% * 12.6882% (0.73 0.02 0.02) = 0.043% HA LYS+ 66 - HB2 PHE 51 19.86 +/- 0.16 0.017% * 13.8676% (0.79 0.02 0.02) = 0.018% HA SER 95 - HB2 PHE 51 20.25 +/- 0.86 0.016% * 13.8676% (0.79 0.02 0.02) = 0.017% HA ALA 65 - HB2 PHE 51 20.42 +/- 0.21 0.015% * 6.2311% (0.36 0.02 0.02) = 0.007% HB2 SER 67 - HB2 PHE 51 18.69 +/- 0.33 0.025% * 2.9076% (0.17 0.02 0.02) = 0.005% Distance limit 4.25 A violated in 19 structures by 0.44 A, eliminated. Peak unassigned. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.0: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 100.000% * 99.2973% (0.85 5.00 160.00) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 19.14 +/- 1.74 0.000% * 0.4341% (0.93 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 21.82 +/- 0.25 0.000% * 0.2686% (0.58 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 8.93, residual support = 142.7: T HA LEU 57 - HA PHE 51 3.10 +/- 0.09 100.000% *100.0000% (0.50 8.93 142.72) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 9.59, residual support = 80.4: HB3 LYS+ 58 - HA PHE 51 2.95 +/- 0.24 83.608% * 65.7139% (0.92 10.00 80.37) = 91.471% kept T HG2 LYS+ 58 - HA PHE 51 4.27 +/- 0.56 15.157% * 33.7971% (0.92 5.14 80.37) = 8.529% kept HG2 ARG+ 78 - HA PHE 51 6.74 +/- 0.83 0.985% * 0.0239% (0.17 0.02 51.29) = 0.000% QG2 THR 10 - HA PHE 51 8.35 +/- 0.65 0.174% * 0.0214% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA PHE 51 9.89 +/- 0.33 0.058% * 0.0421% (0.29 0.02 0.02) = 0.000% QB ALA 13 - HA PHE 51 15.46 +/- 0.27 0.004% * 0.1222% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA PHE 51 15.96 +/- 0.20 0.003% * 0.1363% (0.95 0.02 0.02) = 0.000% HG13 ILE 9 - HA PHE 51 13.48 +/- 0.51 0.009% * 0.0340% (0.24 0.02 0.02) = 0.000% QB ALA 65 - HA PHE 51 16.84 +/- 0.17 0.002% * 0.1091% (0.76 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 5.13, residual support = 160.0: QD PHE 51 - HA PHE 51 3.09 +/- 0.06 99.965% * 99.4272% (0.58 5.13 160.00) = 100.000% kept QD TYR 5 - HA PHE 51 11.65 +/- 0.24 0.035% * 0.5728% (0.86 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.301, support = 0.591, residual support = 19.9: QE TYR 77 - HA PHE 51 4.20 +/- 0.15 98.753% * 11.5136% (0.24 0.55 19.67) = 91.154% kept HE22 GLN 56 - HA PHE 51 8.87 +/- 0.59 1.247% * 88.4864% (0.95 1.05 21.68) = 8.846% kept Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.09, residual support = 42.7: O HN ASP- 52 - HA PHE 51 2.25 +/- 0.03 99.998% * 98.8841% (0.88 5.09 42.74) = 100.000% kept HN ASP- 70 - HA PHE 51 15.70 +/- 0.19 0.001% * 0.3371% (0.76 0.02 0.02) = 0.000% HN ASP- 90 - HA PHE 51 17.83 +/- 2.03 0.001% * 0.4063% (0.92 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 19.51 +/- 0.92 0.000% * 0.0833% (0.19 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 54.89 +/- 9.78 0.000% * 0.2892% (0.66 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 9.0, residual support = 80.4: HN LYS+ 58 - HA PHE 51 2.82 +/- 0.11 99.966% * 99.9370% (0.94 9.00 80.37) = 100.000% kept HN THR 10 - HA PHE 51 10.75 +/- 0.55 0.034% * 0.0630% (0.27 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 7.05, residual support = 160.0: O HN PHE 51 - HA PHE 51 2.93 +/- 0.00 100.000% *100.0000% (0.73 7.05 160.00) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.13, residual support = 160.0: O T QD PHE 51 - HB2 PHE 51 2.53 +/- 0.07 99.988% * 99.4266% (0.58 5.13 160.00) = 100.000% kept QD TYR 5 - HB2 PHE 51 11.36 +/- 0.24 0.012% * 0.5734% (0.85 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.84, residual support = 160.0: T QE PHE 51 - HB2 PHE 51 4.49 +/- 0.02 96.567% * 99.9151% (0.90 3.84 160.00) = 99.997% kept HD2 HIS 80 - HB2 PHE 51 7.95 +/- 0.53 3.433% * 0.0849% (0.15 0.02 22.75) = 0.003% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 5.22, residual support = 42.7: HN ASP- 52 - HB2 PHE 51 4.30 +/- 0.08 88.557% * 98.6572% (0.69 5.22 42.74) = 99.988% kept HN ASP- 55 - HB2 PHE 51 6.06 +/- 0.08 11.385% * 0.0912% (0.17 0.02 5.56) = 0.012% HN ASP- 90 - HB2 PHE 51 17.50 +/- 1.94 0.029% * 0.5159% (0.94 0.02 0.02) = 0.000% HN ASP- 70 - HB2 PHE 51 16.41 +/- 0.17 0.029% * 0.5023% (0.92 0.02 0.02) = 0.000% HN THR 111 - HB2 PHE 51 53.83 +/-10.20 0.000% * 0.2334% (0.43 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 4.52, residual support = 51.3: HN ARG+ 78 - HB2 PHE 51 2.92 +/- 0.32 99.983% * 99.8769% (0.95 4.52 51.29) = 100.000% kept HN THR 62 - HB2 PHE 51 12.89 +/- 0.33 0.017% * 0.1231% (0.26 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.19, residual support = 160.0: O HN PHE 51 - HB2 PHE 51 2.44 +/- 0.04 100.000% *100.0000% (0.73 7.19 160.00) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 5.13, residual support = 160.0: O T QD PHE 51 - HB3 PHE 51 2.31 +/- 0.04 99.996% * 99.4272% (0.60 5.13 160.00) = 100.000% kept QD TYR 5 - HB3 PHE 51 12.30 +/- 0.22 0.004% * 0.5728% (0.88 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 5.08, residual support = 42.7: HN ASP- 52 - HB3 PHE 51 3.23 +/- 0.13 87.805% * 98.6215% (0.71 5.08 42.74) = 99.987% kept HN ASP- 55 - HB3 PHE 51 4.49 +/- 0.09 12.187% * 0.0936% (0.17 0.02 5.56) = 0.013% HN ASP- 90 - HB3 PHE 51 18.24 +/- 1.96 0.004% * 0.5296% (0.97 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 51 17.43 +/- 0.17 0.004% * 0.5157% (0.95 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 51 55.24 +/-10.25 0.000% * 0.2396% (0.44 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 7.05, residual support = 160.0: O HN PHE 51 - HB3 PHE 51 3.59 +/- 0.05 100.000% *100.0000% (0.95 7.05 160.00) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 3.16, residual support = 16.7: O HN GLY 53 - HA2 GLY 53 2.28 +/- 0.11 52.739% * 86.6311% (0.38 2.91 15.34) = 89.707% kept O HN GLY 40 - HA2 GLY 40 2.34 +/- 0.20 47.261% * 11.0921% (0.03 5.38 28.34) = 10.293% kept HN VAL 97 - HA2 GLY 40 21.27 +/- 1.99 0.000% * 0.3020% (0.19 0.02 0.02) = 0.000% HN VAL 97 - HA2 GLY 53 28.02 +/- 1.37 0.000% * 1.1221% (0.72 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 26.23 +/- 0.58 0.000% * 0.1603% (0.10 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 26.04 +/- 0.59 0.000% * 0.1532% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 62.63 +/-13.13 0.000% * 0.1144% (0.07 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 53 76.66 +/-13.58 0.000% * 0.4249% (0.27 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 3.28, residual support = 27.5: HN ASP- 55 - HA2 GLY 53 4.85 +/- 0.10 19.504% * 65.9482% (0.41 3.28 17.37) = 53.210% kept HN GLN 56 - HA2 GLY 53 4.10 +/- 0.37 54.663% * 10.7526% (0.16 1.36 2.31) = 24.315% kept HN VAL 39 - HA2 GLY 40 4.64 +/- 0.15 25.816% * 21.0446% (0.08 5.35 78.59) = 22.475% kept HN LEU 28 - HA2 GLY 53 19.70 +/- 0.47 0.004% * 0.2424% (0.25 0.02 0.02) = 0.000% HN VAL 39 - HA2 GLY 53 23.80 +/- 0.57 0.001% * 0.2922% (0.30 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 40 25.12 +/- 4.67 0.002% * 0.1875% (0.19 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 40 19.09 +/- 0.54 0.005% * 0.0653% (0.07 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 40 26.93 +/- 4.82 0.001% * 0.1314% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 40 25.80 +/- 0.49 0.001% * 0.1083% (0.11 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 53 38.50 +/- 3.04 0.000% * 0.6967% (0.71 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 40 25.26 +/- 0.46 0.001% * 0.0426% (0.04 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 53 41.04 +/- 3.83 0.000% * 0.4882% (0.50 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 2.91, residual support = 15.3: O HN GLY 53 - HA1 GLY 53 2.73 +/- 0.13 100.000% * 99.1399% (0.59 2.91 15.34) = 100.000% kept HN VAL 97 - HA1 GLY 53 28.56 +/- 1.32 0.000% * 0.7110% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 77.01 +/-13.92 0.000% * 0.1491% (0.13 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 2.63, residual support = 38.6: O HA ASP- 54 - HB3 ASP- 54 2.80 +/- 0.16 99.992% * 97.6823% (0.17 2.63 38.56) = 100.000% kept HA ILE 79 - HB3 ASP- 54 14.52 +/- 0.30 0.006% * 0.8022% (0.19 0.02 0.02) = 0.000% HA THR 10 - HB3 ASP- 54 18.09 +/- 0.90 0.002% * 0.6974% (0.16 0.02 0.02) = 0.000% HA ASN 12 - HB3 ASP- 54 19.87 +/- 0.95 0.001% * 0.3305% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 25.22 +/- 0.65 0.000% * 0.4876% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 2.31, residual support = 38.6: O HA ASP- 54 - HB2 ASP- 54 2.84 +/- 0.27 99.989% * 96.6476% (0.15 2.31 38.56) = 100.000% kept HA ILE 79 - HB2 ASP- 54 14.47 +/- 0.44 0.007% * 1.0331% (0.18 0.02 0.02) = 0.000% HA THR 10 - HB2 ASP- 54 17.67 +/- 0.94 0.002% * 1.1418% (0.20 0.02 0.02) = 0.000% HA ASN 12 - HB2 ASP- 54 19.31 +/- 1.11 0.001% * 0.7452% (0.13 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 24.91 +/- 0.82 0.000% * 0.4323% (0.08 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.185, support = 3.61, residual support = 38.6: O HN ASP- 54 - HB2 ASP- 54 3.73 +/- 0.25 99.992% * 98.0704% (0.18 3.61 38.56) = 100.000% kept HN LEU 71 - HB2 ASP- 54 20.29 +/- 0.28 0.004% * 0.2271% (0.08 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 54 24.48 +/- 1.77 0.002% * 0.3915% (0.13 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 54 26.20 +/- 0.36 0.001% * 0.5998% (0.20 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 54 24.45 +/- 0.55 0.001% * 0.3426% (0.12 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 54 51.17 +/- 6.15 0.000% * 0.1198% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 54 68.96 +/-11.78 0.000% * 0.2488% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.14 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.22, residual support = 38.6: O HN ASP- 54 - HB3 ASP- 54 3.37 +/- 0.14 99.996% * 98.3443% (0.17 4.22 38.56) = 100.000% kept HN LEU 71 - HB3 ASP- 54 19.81 +/- 0.31 0.002% * 0.1949% (0.07 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 24.67 +/- 1.76 0.001% * 0.3359% (0.12 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 26.02 +/- 0.27 0.000% * 0.5147% (0.18 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.53 +/- 0.38 0.001% * 0.2940% (0.10 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 50.98 +/- 6.11 0.000% * 0.1028% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 68.75 +/-11.75 0.000% * 0.2135% (0.08 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 54 6.52 +/- 0.35 99.853% * 25.8306% (0.17 0.02 0.02) = 99.877% kept HN ASP- 70 - HB3 ASP- 54 21.57 +/- 0.37 0.081% * 22.4062% (0.15 0.02 0.02) = 0.071% HN ASP- 90 - HB3 ASP- 54 24.28 +/- 2.40 0.046% * 27.0045% (0.18 0.02 0.02) = 0.048% HN ASP- 93 - HB3 ASP- 54 27.14 +/- 1.48 0.020% * 5.5376% (0.04 0.02 0.02) = 0.004% HN THR 111 - HB3 ASP- 54 61.53 +/-10.31 0.000% * 19.2210% (0.13 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.28, residual support = 26.8: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 2.28 26.83) = 100.000% kept Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2174 (2.96, 2.40, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 2.28, residual support = 26.8: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 99.977% * 96.3171% (0.93 2.28 26.83) = 100.000% kept HB2 PHE 51 - HB3 ASP- 55 7.19 +/- 0.10 0.021% * 0.6527% (0.71 0.02 5.56) = 0.000% HE3 LYS+ 58 - HB3 ASP- 55 11.35 +/- 1.17 0.002% * 0.4494% (0.49 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 20.24 +/- 1.46 0.000% * 0.4494% (0.49 0.02 0.02) = 0.000% T HG2 MET 26 - HB3 ASP- 55 22.60 +/- 0.58 0.000% * 0.8080% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 ASP- 55 22.90 +/- 0.51 0.000% * 0.1902% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 26.53 +/- 0.71 0.000% * 0.4494% (0.49 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 52.95 +/- 7.49 0.000% * 0.6839% (0.75 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 55 6.43 +/- 0.11 99.840% * 24.6383% (0.75 0.02 0.02) = 99.806% kept HN ASP- 90 - HB3 ASP- 55 21.15 +/- 2.05 0.104% * 30.7695% (0.94 0.02 0.02) = 0.130% HN ASP- 70 - HB3 ASP- 55 22.49 +/- 0.24 0.055% * 28.4038% (0.86 0.02 0.02) = 0.063% HN THR 111 - HB3 ASP- 55 59.60 +/-10.88 0.000% * 16.1885% (0.49 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 20 structures by 2.39 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 3.38, residual support = 26.8: O HN ASP- 55 - HA ASP- 55 2.17 +/- 0.01 97.270% * 94.4201% (0.45 3.38 26.83) = 99.986% kept HN ASP- 52 - HA ASP- 55 4.01 +/- 0.14 2.529% * 0.4673% (0.37 0.02 0.02) = 0.013% HN ASP- 70 - HA LYS+ 66 6.12 +/- 0.13 0.196% * 0.4507% (0.36 0.02 5.80) = 0.001% HN ASP- 70 - HA ASN 29 13.06 +/- 0.47 0.002% * 0.2752% (0.22 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 55 19.60 +/- 0.23 0.000% * 1.1778% (0.94 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 55 20.62 +/- 2.03 0.000% * 0.9516% (0.76 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 16.86 +/- 1.05 0.000% * 0.2223% (0.18 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 23.39 +/- 5.39 0.000% * 0.1625% (0.13 0.02 0.02) = 0.000% HN ASP- 52 - HA LYS+ 66 20.51 +/- 0.23 0.000% * 0.1788% (0.14 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 21.27 +/- 2.71 0.000% * 0.0992% (0.08 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 19.52 +/- 0.40 0.000% * 0.1092% (0.09 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 24.31 +/- 1.18 0.000% * 0.3641% (0.29 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 23.78 +/- 0.21 0.000% * 0.2136% (0.17 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 22.57 +/- 0.41 0.000% * 0.1304% (0.10 0.02 0.02) = 0.000% HN SER 103 - HA ASP- 55 40.41 +/- 3.62 0.000% * 0.4247% (0.34 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 43.68 +/- 9.03 0.000% * 0.0834% (0.07 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 41.95 +/- 7.70 0.000% * 0.0509% (0.04 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 57.51 +/-10.63 0.000% * 0.2181% (0.17 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 0.0195, residual support = 0.0195: HN HIS 80 - HA ASP- 55 9.66 +/- 0.37 50.627% * 21.7325% (1.00 0.02 0.02) = 60.278% kept HN GLY 76 - HA ASP- 55 10.84 +/- 0.29 25.616% * 19.5338% (0.90 0.02 0.02) = 27.414% kept HN ASP- 6 - HA ASP- 55 13.78 +/- 0.32 6.004% * 20.6038% (0.94 0.02 0.02) = 6.778% kept HN HIS 80 - HA ASN 29 12.47 +/- 0.37 11.106% * 5.0771% (0.23 0.02 0.02) = 3.089% kept HN HIS 80 - HA LYS+ 66 17.42 +/- 0.23 1.469% * 8.3164% (0.38 0.02 0.02) = 0.669% HN ASP- 6 - HA LYS+ 66 17.33 +/- 0.22 1.513% * 7.8845% (0.36 0.02 0.02) = 0.653% HN GLY 76 - HA LYS+ 66 18.15 +/- 0.40 1.153% * 7.4750% (0.34 0.02 0.02) = 0.472% HN ASP- 6 - HA ASN 29 17.67 +/- 0.35 1.351% * 4.8135% (0.22 0.02 0.02) = 0.356% HN GLY 76 - HA ASN 29 18.14 +/- 0.43 1.161% * 4.5635% (0.21 0.02 0.02) = 0.290% Distance limit 3.31 A violated in 20 structures by 5.40 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.7, residual support = 26.8: O HN ASP- 55 - HB2 ASP- 55 3.15 +/- 0.04 98.530% * 96.9552% (0.42 3.70 26.83) = 99.993% kept HN ASP- 52 - HB2 ASP- 55 6.36 +/- 0.15 1.468% * 0.4392% (0.35 0.02 0.02) = 0.007% HN ASP- 70 - HB2 ASP- 55 22.05 +/- 0.23 0.001% * 1.1070% (0.88 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 55 22.43 +/- 2.03 0.001% * 0.8944% (0.71 0.02 0.02) = 0.000% HN SER 103 - HB2 ASP- 55 42.87 +/- 3.71 0.000% * 0.3992% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 55 59.54 +/-11.00 0.000% * 0.2050% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.787, support = 6.34, residual support = 232.5: O T HB2 GLN 56 - HA GLN 56 2.42 +/- 0.06 83.352% * 78.3285% (0.82 6.28 232.49) = 94.965% kept O T HG3 GLN 56 - HA GLN 56 3.24 +/- 0.27 16.622% * 20.8262% (0.19 7.35 232.49) = 5.035% kept HG3 GLN 49 - HA GLN 56 9.65 +/- 0.75 0.025% * 0.0634% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 56 18.77 +/- 0.39 0.000% * 0.2522% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 19.74 +/- 0.76 0.000% * 0.2522% (0.83 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 22.35 +/- 1.04 0.000% * 0.2037% (0.67 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 18.90 +/- 0.76 0.000% * 0.0393% (0.13 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 24.48 +/- 1.55 0.000% * 0.0344% (0.11 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2180 (1.91, 4.40, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 7.26, residual support = 232.5: O T HB3 GLN 56 - HA GLN 56 3.02 +/- 0.09 99.967% * 98.5775% (0.72 7.26 232.49) = 100.000% kept QB GLU- 89 - HA GLN 56 13.09 +/- 1.69 0.024% * 0.0620% (0.17 0.02 0.02) = 0.000% QB GLU- 94 - HA GLN 56 19.97 +/- 0.94 0.001% * 0.3103% (0.83 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 18.82 +/- 1.11 0.002% * 0.1287% (0.34 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 56 16.96 +/- 0.18 0.003% * 0.0548% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLN 56 22.75 +/- 0.19 0.001% * 0.3124% (0.83 0.02 0.02) = 0.000% T HB3 LYS+ 33 - HA GLN 56 23.85 +/- 0.37 0.000% * 0.2808% (0.75 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLN 56 22.57 +/- 0.60 0.001% * 0.1287% (0.34 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 19.82 +/- 0.94 0.001% * 0.0483% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 32.86 +/- 2.34 0.000% * 0.0966% (0.26 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 7.04, residual support = 227.0: O HN GLN 56 - HA GLN 56 2.92 +/- 0.00 96.671% * 56.6349% (0.31 7.08 232.49) = 97.496% kept HN ASP- 55 - HA GLN 56 5.12 +/- 0.06 3.327% * 42.2526% (0.31 5.28 14.07) = 2.503% kept HN VAL 39 - HA GLN 56 20.63 +/- 0.64 0.001% * 0.2585% (0.51 0.02 0.02) = 0.000% HN LEU 28 - HA GLN 56 20.37 +/- 0.31 0.001% * 0.2242% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA GLN 56 38.09 +/- 2.84 0.000% * 0.4224% (0.83 0.02 0.02) = 0.000% HN SER 103 - HA GLN 56 40.63 +/- 3.31 0.000% * 0.2074% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 8.51, residual support = 66.7: O HN LEU 57 - HA GLN 56 2.66 +/- 0.12 99.988% * 99.3469% (0.67 8.51 66.73) = 100.000% kept HN LEU 61 - HA GLN 56 13.21 +/- 0.31 0.007% * 0.1420% (0.41 0.02 0.02) = 0.000% HN GLU- 19 - HA GLN 56 18.37 +/- 0.47 0.001% * 0.2759% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 14.99 +/- 0.61 0.003% * 0.0649% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 21.48 +/- 0.79 0.000% * 0.0395% (0.11 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 30.31 +/- 1.57 0.000% * 0.1308% (0.37 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.344, support = 5.1, residual support = 223.3: O HN GLN 56 - HB2 GLN 56 3.74 +/- 0.04 94.924% * 53.9562% (0.34 5.14 232.49) = 95.772% kept HN ASP- 55 - HB2 GLN 56 6.10 +/- 0.14 5.071% * 44.5839% (0.34 4.25 14.07) = 4.227% kept HN LEU 28 - HB2 GLN 56 20.79 +/- 0.32 0.003% * 0.2942% (0.48 0.02 0.02) = 0.000% HN VAL 39 - HB2 GLN 56 22.42 +/- 0.59 0.002% * 0.3392% (0.56 0.02 0.02) = 0.000% HN MET 102 - HB2 GLN 56 38.63 +/- 2.75 0.000% * 0.5543% (0.91 0.02 0.02) = 0.000% HN SER 103 - HB2 GLN 56 41.23 +/- 3.27 0.000% * 0.2722% (0.45 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 5.97, residual support = 66.7: HN LEU 57 - HB2 GLN 56 2.30 +/- 0.31 99.995% * 99.0724% (0.73 5.97 66.73) = 100.000% kept HN LEU 61 - HB2 GLN 56 13.37 +/- 0.37 0.003% * 0.2017% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB2 GLN 56 20.49 +/- 0.42 0.000% * 0.3919% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLN 56 16.35 +/- 0.67 0.001% * 0.0922% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB2 GLN 56 21.51 +/- 0.84 0.000% * 0.0561% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB2 GLN 56 30.98 +/- 1.53 0.000% * 0.1857% (0.41 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.665, support = 6.33, residual support = 232.5: O HN GLN 56 - HB3 GLN 56 2.68 +/- 0.10 97.401% * 98.4431% (0.66 6.33 232.49) = 99.998% kept HN ASP- 55 - HB3 GLN 56 4.91 +/- 0.26 2.597% * 0.0579% (0.12 0.02 14.07) = 0.002% HN LEU 28 - HB3 GLN 56 20.11 +/- 0.35 0.001% * 0.3714% (0.79 0.02 0.02) = 0.000% HN VAL 39 - HB3 GLN 56 22.45 +/- 0.48 0.000% * 0.3953% (0.85 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 19.60 +/- 0.72 0.001% * 0.1068% (0.23 0.02 0.02) = 0.000% HN MET 102 - HB3 GLN 56 38.36 +/- 2.72 0.000% * 0.3272% (0.70 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 36.71 +/- 2.40 0.000% * 0.1068% (0.23 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 40.95 +/- 3.32 0.000% * 0.0847% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLN 56 61.88 +/-10.28 0.000% * 0.1068% (0.23 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.82, residual support = 66.7: HN LEU 57 - HB3 GLN 56 3.22 +/- 0.41 99.966% * 99.1861% (0.73 6.82 66.73) = 100.000% kept HN LEU 61 - HB3 GLN 56 13.16 +/- 0.48 0.024% * 0.1769% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB3 GLN 56 19.98 +/- 0.44 0.002% * 0.3438% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB3 GLN 56 16.67 +/- 0.60 0.006% * 0.0809% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLN 56 21.57 +/- 0.91 0.001% * 0.0492% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB3 GLN 56 29.66 +/- 1.46 0.000% * 0.1630% (0.41 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 4.57, residual support = 232.5: O HE22 GLN 56 - HG2 GLN 56 3.89 +/- 0.25 96.262% * 99.8509% (0.89 4.57 232.49) = 99.997% kept QE TYR 77 - HG2 GLN 56 8.68 +/- 1.21 2.190% * 0.0698% (0.14 0.02 0.02) = 0.002% HN GLY 59 - HG2 GLN 56 9.00 +/- 1.11 1.547% * 0.0793% (0.16 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.75, residual support = 232.5: O HE21 GLN 56 - HG2 GLN 56 3.05 +/- 0.50 99.965% * 99.4513% (0.74 5.75 232.49) = 100.000% kept HN TYR 77 - HG2 GLN 56 13.27 +/- 0.85 0.026% * 0.1937% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG2 GLN 56 16.19 +/- 1.14 0.008% * 0.2794% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG2 GLN 56 22.37 +/- 0.73 0.001% * 0.0756% (0.16 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.36, residual support = 214.3: HN GLN 56 - HG2 GLN 56 3.64 +/- 0.15 90.022% * 54.3719% (0.35 6.46 232.49) = 91.693% kept HN ASP- 55 - HG2 GLN 56 5.28 +/- 0.33 9.974% * 44.4575% (0.35 5.28 14.07) = 8.307% kept HN LEU 28 - HG2 GLN 56 22.01 +/- 1.14 0.002% * 0.2359% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG2 GLN 56 23.25 +/- 0.95 0.001% * 0.2720% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG2 GLN 56 40.01 +/- 3.41 0.000% * 0.4444% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG2 GLN 56 42.58 +/- 3.92 0.000% * 0.2183% (0.45 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 7.54, residual support = 66.7: HN LEU 57 - HG2 GLN 56 4.33 +/- 0.49 99.924% * 98.9969% (0.41 7.54 66.73) = 100.000% kept HN LEU 61 - HG2 GLN 56 14.97 +/- 1.07 0.060% * 0.1159% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLN 56 20.43 +/- 0.72 0.010% * 0.5650% (0.89 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLN 56 23.28 +/- 1.07 0.005% * 0.2197% (0.35 0.02 0.02) = 0.000% HN MET 1 - HG2 GLN 56 31.30 +/- 1.74 0.001% * 0.1025% (0.16 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 1 structures by 0.08 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.32, residual support = 232.5: O HE21 GLN 56 - HG3 GLN 56 2.65 +/- 0.30 99.977% * 99.4072% (0.74 5.32 232.49) = 100.000% kept HN TYR 77 - HG3 GLN 56 12.12 +/- 0.88 0.018% * 0.2092% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG3 GLN 56 15.00 +/- 1.12 0.005% * 0.3019% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG3 GLN 56 21.45 +/- 0.66 0.000% * 0.0817% (0.16 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 4.04, residual support = 232.5: O HE22 GLN 56 - HG3 GLN 56 3.69 +/- 0.14 95.430% * 99.8314% (0.89 4.04 232.49) = 99.996% kept QE TYR 77 - HG3 GLN 56 7.80 +/- 1.18 4.017% * 0.0790% (0.14 0.02 0.02) = 0.003% HN GLY 59 - HG3 GLN 56 9.05 +/- 0.76 0.553% * 0.0896% (0.16 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.25, residual support = 218.6: HN GLN 56 - HG3 GLN 56 2.60 +/- 0.19 92.391% * 54.1939% (0.35 6.32 232.49) = 93.651% kept HN ASP- 55 - HG3 GLN 56 3.98 +/- 0.35 7.609% * 44.6125% (0.35 5.20 14.07) = 6.349% kept HN LEU 28 - HG3 GLN 56 21.50 +/- 1.00 0.000% * 0.2405% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG3 GLN 56 23.00 +/- 0.59 0.000% * 0.2773% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG3 GLN 56 39.71 +/- 3.43 0.000% * 0.4532% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG3 GLN 56 42.23 +/- 3.99 0.000% * 0.2225% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 0.02, residual support = 66.7: HN LEU 57 - HG3 GLN 56 4.76 +/- 0.16 99.819% * 26.3422% (0.74 0.02 66.73) = 99.895% kept HN LEU 61 - HG3 GLN 56 14.85 +/- 0.84 0.112% * 16.0129% (0.45 0.02 0.02) = 0.068% HN GLU- 19 - HG3 GLN 56 19.69 +/- 0.50 0.020% * 31.1196% (0.87 0.02 0.02) = 0.024% HN VAL 82 - HG3 GLN 56 17.66 +/- 0.51 0.039% * 7.3241% (0.21 0.02 0.02) = 0.011% HN GLU- 94 - HG3 GLN 56 23.34 +/- 0.86 0.007% * 4.4522% (0.13 0.02 0.02) = 0.001% HN MET 1 - HG3 GLN 56 30.19 +/- 1.74 0.002% * 14.7490% (0.41 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 11 structures by 0.29 A, eliminated. Peak unassigned. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 10.0, residual support = 142.7: T QD PHE 51 - HA LEU 57 3.11 +/- 0.12 99.987% * 99.8074% (0.67 10.00 142.72) = 100.000% kept QD TYR 5 - HA LEU 57 13.90 +/- 0.20 0.013% * 0.1926% (0.65 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 7.39, residual support = 144.9: HN GLY 59 - HA LEU 57 3.42 +/- 0.04 99.985% * 99.8888% (0.69 7.39 144.89) = 100.000% kept HD22 ASN 88 - HA LEU 57 15.22 +/- 1.39 0.015% * 0.1112% (0.28 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 8.06, residual support = 317.5: O HN LEU 57 - HA LEU 57 2.89 +/- 0.02 99.876% * 99.0602% (0.31 8.06 317.55) = 100.000% kept HN LEU 61 - HA LEU 57 8.91 +/- 0.34 0.119% * 0.1085% (0.14 0.02 0.02) = 0.000% HN GLU- 19 - HA LEU 57 17.70 +/- 0.38 0.002% * 0.5293% (0.66 0.02 0.02) = 0.000% HN GLU- 94 - HA LEU 57 17.23 +/- 0.77 0.002% * 0.2059% (0.26 0.02 0.02) = 0.000% HN MET 1 - HA LEU 57 27.95 +/- 1.67 0.000% * 0.0961% (0.12 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 9.91, residual support = 191.7: O HN LYS+ 58 - HA LEU 57 2.19 +/- 0.01 99.994% * 99.8546% (0.62 9.91 191.75) = 100.000% kept HN THR 10 - HA LEU 57 11.30 +/- 0.56 0.006% * 0.1454% (0.44 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2199 (4.39, 1.57, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.53, support = 7.72, residual support = 128.5: HA GLN 56 - HB2 LEU 57 4.83 +/- 0.09 54.212% * 31.9542% (0.49 7.19 66.73) = 48.294% kept T HA LYS+ 58 - HB2 LEU 57 5.17 +/- 0.05 35.720% * 45.8321% (0.58 8.61 191.75) = 45.641% kept HA1 GLY 59 - HB2 LEU 57 6.40 +/- 0.10 10.038% * 21.6726% (0.46 5.22 144.89) = 6.065% kept HA ASP- 70 - HB2 LEU 57 18.99 +/- 0.29 0.015% * 0.1463% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LEU 57 22.49 +/- 0.45 0.005% * 0.1463% (0.80 0.02 0.02) = 0.000% HA VAL 4 - HB2 LEU 57 22.63 +/- 0.29 0.005% * 0.0550% (0.30 0.02 0.02) = 0.000% HB THR 42 - HB2 LEU 57 23.03 +/- 0.63 0.005% * 0.0408% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LEU 57 55.22 +/- 8.80 0.000% * 0.1271% (0.70 0.02 0.02) = 0.000% HA SER 113 - HB2 LEU 57 62.73 +/-10.16 0.000% * 0.0257% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.7, residual support = 317.5: O HN LEU 57 - HB2 LEU 57 2.31 +/- 0.02 99.981% * 99.3611% (0.64 8.70 317.55) = 100.000% kept HN LEU 61 - HB2 LEU 57 10.13 +/- 0.48 0.015% * 0.1389% (0.39 0.02 0.02) = 0.000% HN VAL 82 - HB2 LEU 57 13.14 +/- 0.68 0.003% * 0.0635% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 57 20.33 +/- 0.42 0.000% * 0.2699% (0.76 0.02 0.02) = 0.000% HN GLU- 94 - HB2 LEU 57 17.66 +/- 0.89 0.001% * 0.0386% (0.11 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 30.67 +/- 1.65 0.000% * 0.1279% (0.36 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 3.75, residual support = 142.7: T QE PHE 51 - HB2 LEU 57 4.05 +/- 0.23 98.707% * 99.5229% (0.61 3.75 142.72) = 99.994% kept HD2 HIS 80 - HB2 LEU 57 8.67 +/- 0.65 1.293% * 0.4771% (0.55 0.02 0.02) = 0.006% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 9.78, residual support = 191.7: HN LYS+ 58 - HB2 LEU 57 4.38 +/- 0.03 99.884% * 99.8527% (0.72 9.78 191.75) = 100.000% kept HN THR 10 - HB2 LEU 57 13.60 +/- 0.58 0.116% * 0.1473% (0.52 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2203 (4.40, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.816, support = 6.79, residual support = 83.5: HA GLN 56 - HB3 LEU 57 4.59 +/- 0.03 77.556% * 43.4832% (0.87 6.57 66.73) = 84.846% kept HA LYS+ 58 - HB3 LEU 57 5.96 +/- 0.03 16.234% * 25.5442% (0.35 9.50 191.75) = 10.433% kept HA1 GLY 59 - HB3 LEU 57 7.00 +/- 0.08 6.174% * 30.3945% (0.85 4.73 144.89) = 4.721% kept HA ASP- 70 - HB3 LEU 57 19.16 +/- 0.28 0.015% * 0.1243% (0.82 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LEU 57 21.51 +/- 0.50 0.007% * 0.1147% (0.76 0.02 0.02) = 0.000% T HB THR 42 - HB3 LEU 57 21.82 +/- 0.66 0.007% * 0.0869% (0.57 0.02 0.02) = 0.000% HA VAL 4 - HB3 LEU 57 21.93 +/- 0.31 0.007% * 0.0194% (0.13 0.02 0.02) = 0.000% HA SER 103 - HB3 LEU 57 38.05 +/- 3.34 0.000% * 0.0489% (0.32 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LEU 57 54.40 +/- 9.05 0.000% * 0.0754% (0.50 0.02 0.02) = 0.000% HA TYR 107 - HB3 LEU 57 47.86 +/- 6.44 0.000% * 0.0442% (0.29 0.02 0.02) = 0.000% HA SER 113 - HB3 LEU 57 61.91 +/-10.40 0.000% * 0.0642% (0.42 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 6.68, residual support = 144.9: HN GLY 59 - HB3 LEU 57 4.44 +/- 0.05 99.886% * 99.8770% (0.94 6.68 144.89) = 100.000% kept HD22 ASN 88 - HB3 LEU 57 14.13 +/- 1.44 0.114% * 0.1230% (0.39 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 5.62, residual support = 142.7: T QE PHE 51 - HB3 LEU 57 2.70 +/- 0.30 99.520% * 99.0788% (0.35 5.62 142.72) = 99.996% kept HD2 HIS 80 - HB3 LEU 57 7.15 +/- 0.67 0.480% * 0.9212% (0.93 0.02 0.02) = 0.004% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 8.29, residual support = 317.5: O HN LEU 57 - HB3 LEU 57 2.75 +/- 0.05 99.927% * 99.3114% (0.94 8.29 317.55) = 100.000% kept HN LEU 61 - HB3 LEU 57 9.74 +/- 0.51 0.054% * 0.2077% (0.82 0.02 0.02) = 0.000% HN VAL 82 - HB3 LEU 57 11.73 +/- 0.67 0.018% * 0.1356% (0.53 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 57 18.78 +/- 0.45 0.001% * 0.1453% (0.57 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 30.07 +/- 1.75 0.000% * 0.2000% (0.79 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 9.37, residual support = 191.7: HN LYS+ 58 - HB3 LEU 57 4.26 +/- 0.04 99.786% * 99.8463% (0.85 9.37 191.75) = 100.000% kept HN THR 10 - HB3 LEU 57 11.96 +/- 0.60 0.214% * 0.1537% (0.61 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 5.6, residual support = 144.9: T HA2 GLY 59 - HG LEU 57 2.85 +/- 0.26 99.993% * 99.1457% (0.12 5.60 144.89) = 100.000% kept T HA2 GLY 59 - HG3 ARG+ 74 15.56 +/- 1.30 0.005% * 0.3532% (0.12 0.02 0.02) = 0.000% T HA VAL 43 - HG LEU 57 17.89 +/- 0.57 0.002% * 0.2508% (0.09 0.02 0.02) = 0.000% T HA VAL 43 - HG3 ARG+ 74 22.41 +/- 0.88 0.000% * 0.2503% (0.09 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2209 (4.38, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.151, support = 9.02, residual support = 183.8: HA LYS+ 58 - HG LEU 57 4.46 +/- 0.35 38.125% * 86.6013% (0.17 9.79 191.75) = 83.167% kept T HA1 GLY 59 - HG LEU 57 4.17 +/- 0.29 56.871% * 11.7434% (0.04 5.22 144.89) = 16.823% kept HA GLN 56 - HG LEU 57 6.77 +/- 0.08 3.308% * 0.0502% (0.05 0.02 66.73) = 0.004% HA ASP- 70 - HG3 ARG+ 74 8.79 +/- 0.88 0.785% * 0.1441% (0.14 0.02 0.02) = 0.003% HA VAL 4 - HG3 ARG+ 74 9.49 +/- 1.01 0.572% * 0.1307% (0.13 0.02 0.02) = 0.002% HA LYS+ 58 - HG3 ARG+ 74 12.44 +/- 1.26 0.104% * 0.1764% (0.17 0.02 0.02) = 0.000% HB2 SER 67 - HG3 ARG+ 74 11.53 +/- 0.79 0.142% * 0.0556% (0.05 0.02 0.02) = 0.000% T HA1 GLY 59 - HG3 ARG+ 74 14.34 +/- 1.39 0.043% * 0.0449% (0.04 0.02 0.02) = 0.000% HA ASP- 70 - HG LEU 57 17.18 +/- 0.51 0.012% * 0.1445% (0.14 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 18.53 +/- 0.77 0.008% * 0.1561% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 16.27 +/- 0.95 0.018% * 0.0500% (0.05 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 20.68 +/- 0.46 0.004% * 0.1565% (0.15 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.50 +/- 0.37 0.003% * 0.1310% (0.13 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 20.60 +/- 0.53 0.004% * 0.0557% (0.05 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 50.41 +/-10.25 0.000% * 0.1796% (0.17 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 53.64 +/- 8.45 0.000% * 0.1800% (0.18 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 9.89, residual support = 144.9: HN GLY 59 - HG LEU 57 2.31 +/- 0.33 99.967% * 99.5762% (0.15 9.89 144.89) = 100.000% kept HE22 GLN 56 - HG LEU 57 9.73 +/- 0.81 0.025% * 0.0744% (0.05 0.02 66.73) = 0.000% HN GLY 59 - HG3 ARG+ 74 13.99 +/- 1.23 0.003% * 0.2009% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 57 15.10 +/- 1.45 0.004% * 0.0372% (0.03 0.02 0.02) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 17.80 +/- 1.77 0.001% * 0.0742% (0.05 0.02 0.02) = 0.000% HD22 ASN 88 - HG3 ARG+ 74 25.87 +/- 1.24 0.000% * 0.0371% (0.03 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.141, support = 8.06, residual support = 317.5: HN LEU 57 - HG LEU 57 4.32 +/- 0.07 96.776% * 98.3924% (0.14 8.06 317.55) = 99.995% kept HN LEU 61 - HG LEU 57 7.92 +/- 0.53 2.748% * 0.1484% (0.09 0.02 0.02) = 0.004% HN VAL 82 - HG LEU 57 12.09 +/- 0.67 0.215% * 0.0679% (0.04 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 14.22 +/- 1.12 0.089% * 0.1481% (0.09 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 16.18 +/- 1.07 0.039% * 0.2436% (0.14 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 16.33 +/- 1.66 0.042% * 0.1364% (0.08 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 18.85 +/- 0.82 0.015% * 0.2878% (0.17 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.31 +/- 0.42 0.009% * 0.2885% (0.17 0.02 0.02) = 0.000% HN GLU- 94 - HG LEU 57 15.40 +/- 0.85 0.050% * 0.0413% (0.02 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 20.24 +/- 0.91 0.010% * 0.0677% (0.04 0.02 0.02) = 0.000% HN GLU- 94 - HG3 ARG+ 74 21.33 +/- 1.27 0.007% * 0.0412% (0.02 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 29.35 +/- 1.60 0.001% * 0.1367% (0.08 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.0995, support = 10.0, residual support = 191.7: HN LYS+ 58 - HG LEU 57 3.56 +/- 0.25 99.886% * 99.1403% (0.10 10.00 191.75) = 100.000% kept HN THR 10 - HG LEU 57 13.25 +/- 0.57 0.048% * 0.3313% (0.17 0.02 0.02) = 0.000% HN LYS+ 58 - HG3 ARG+ 74 12.80 +/- 1.14 0.057% * 0.1978% (0.10 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.16 +/- 0.66 0.009% * 0.3306% (0.17 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2213 (3.67, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.38, residual support = 144.9: T HA2 GLY 59 - QD1 LEU 57 3.22 +/- 0.31 99.986% * 99.7374% (0.69 5.38 144.89) = 100.000% kept HA VAL 43 - QD1 LEU 57 14.41 +/- 0.68 0.014% * 0.2626% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2214 (4.39, 0.71, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 7.29, residual support = 152.6: T HA1 GLY 59 - QD1 LEU 57 4.67 +/- 0.39 62.871% * 19.3430% (0.57 4.91 144.89) = 43.570% kept HA LYS+ 58 - QD1 LEU 57 5.55 +/- 0.60 23.359% * 49.5258% (0.73 9.80 191.75) = 41.447% kept HA GLN 56 - QD1 LEU 57 6.10 +/- 0.05 13.658% * 30.6174% (0.61 7.25 66.73) = 14.983% kept HA ASP- 70 - QD1 LEU 57 15.81 +/- 0.51 0.045% * 0.1389% (1.00 0.02 0.02) = 0.000% HA ASP- 30 - QD1 LEU 57 17.55 +/- 0.52 0.025% * 0.1389% (1.00 0.02 0.02) = 0.000% HB THR 42 - QD1 LEU 57 17.23 +/- 0.66 0.028% * 0.0387% (0.28 0.02 0.02) = 0.000% T HA VAL 4 - QD1 LEU 57 19.12 +/- 0.42 0.014% * 0.0522% (0.38 0.02 0.02) = 0.000% HA ARG+ 110 - QD1 LEU 57 44.69 +/- 7.25 0.000% * 0.1207% (0.87 0.02 0.02) = 0.000% HA SER 113 - QD1 LEU 57 51.04 +/- 8.33 0.000% * 0.0244% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.09 A, kept. Peak 2215 (6.64, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.0, residual support = 55.4: HE22 GLN 49 - QD1 LEU 57 2.63 +/- 0.42 100.000% *100.0000% (0.98 2.00 55.42) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2216 (6.90, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.62, residual support = 144.9: HN GLY 59 - QD1 LEU 57 3.55 +/- 0.39 99.861% * 99.9146% (1.00 9.62 144.89) = 100.000% kept HD22 ASN 88 - QD1 LEU 57 11.17 +/- 1.14 0.139% * 0.0854% (0.41 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2217 (6.98, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 5.41, residual support = 142.4: T QE PHE 51 - QD1 LEU 57 3.76 +/- 0.26 91.217% * 97.5480% (0.14 5.43 142.72) = 99.759% kept T HD2 HIS 80 - QD1 LEU 57 5.75 +/- 0.68 8.783% * 2.4520% (0.92 0.02 0.02) = 0.241% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2218 (7.42, 0.71, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 55.4: HE21 GLN 49 - QD1 LEU 57 2.87 +/- 0.59 99.997% * 98.0432% (0.95 2.00 55.42) = 100.000% kept HN MET 26 - QD1 LEU 57 18.29 +/- 0.41 0.003% * 0.9295% (0.90 0.02 0.02) = 0.000% HZ2 TRP 117 - QD1 LEU 57 61.98 +/-11.16 0.000% * 1.0273% (0.99 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2219 (8.60, 0.71, 26.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.95, residual support = 317.5: HN LEU 57 - QD1 LEU 57 4.18 +/- 0.11 94.600% * 99.2822% (1.00 7.95 317.55) = 99.988% kept HN LEU 61 - QD1 LEU 57 7.11 +/- 0.57 4.422% * 0.2165% (0.87 0.02 0.02) = 0.010% HN VAL 82 - QD1 LEU 57 9.26 +/- 0.82 0.955% * 0.1413% (0.57 0.02 0.02) = 0.001% HN GLU- 19 - QD1 LEU 57 17.07 +/- 0.43 0.021% * 0.1514% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 57 25.68 +/- 1.62 0.002% * 0.2085% (0.84 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.15 A, kept. Peak 2220 (9.47, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 191.7: HN LYS+ 58 - QD1 LEU 57 4.57 +/- 0.41 99.374% * 99.6669% (0.57 10.00 191.75) = 99.998% kept HN THR 10 - QD1 LEU 57 10.86 +/- 0.49 0.626% * 0.3331% (0.95 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 4 structures by 0.21 A, kept. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 7.08, residual support = 144.9: T HA2 GLY 59 - QD2 LEU 57 2.81 +/- 0.30 99.988% * 99.8001% (0.69 7.08 144.89) = 100.000% kept HA VAL 43 - QD2 LEU 57 13.18 +/- 0.45 0.012% * 0.1999% (0.49 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.786, support = 9.1, residual support = 177.0: HA LYS+ 58 - QD2 LEU 57 4.30 +/- 0.14 31.872% * 72.6509% (0.98 10.00 191.75) = 73.371% kept T HA1 GLY 59 - QD2 LEU 57 3.85 +/- 0.15 61.785% * 12.1088% (0.25 6.55 144.89) = 23.706% kept HA GLN 56 - QD2 LEU 57 5.66 +/- 0.04 6.278% * 14.6918% (0.28 7.13 66.73) = 2.923% kept HA ASP- 70 - QD2 LEU 57 13.89 +/- 0.29 0.029% * 0.1187% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - QD2 LEU 57 15.62 +/- 0.42 0.014% * 0.1286% (0.87 0.02 0.02) = 0.000% HA VAL 4 - QD2 LEU 57 16.59 +/- 0.33 0.010% * 0.1076% (0.73 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 57 16.17 +/- 0.41 0.012% * 0.0458% (0.31 0.02 0.02) = 0.000% HA ARG+ 110 - QD2 LEU 57 43.39 +/- 7.26 0.000% * 0.1479% (1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 5.17, residual support = 55.4: HA GLN 49 - QD2 LEU 57 3.42 +/- 0.35 99.838% * 99.9322% (1.00 5.17 55.42) = 100.000% kept HA ASN 12 - QD2 LEU 57 10.29 +/- 0.57 0.162% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 7.82, residual support = 142.7: HA PHE 51 - QD2 LEU 57 3.98 +/- 0.06 98.831% * 99.6033% (0.92 7.82 142.72) = 99.998% kept HA THR 11 - QD2 LEU 57 9.20 +/- 0.31 0.663% * 0.1895% (0.69 0.02 0.02) = 0.001% HA LEU 7 - QD2 LEU 57 10.62 +/- 0.18 0.276% * 0.1036% (0.38 0.02 0.02) = 0.000% HA MET 46 - QD2 LEU 57 10.98 +/- 0.35 0.231% * 0.1036% (0.38 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.8, residual support = 55.4: HE22 GLN 49 - QD2 LEU 57 3.13 +/- 0.43 100.000% *100.0000% (0.98 5.80 55.42) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.0, residual support = 144.9: HN GLY 59 - QD2 LEU 57 1.84 +/- 0.13 99.997% * 99.9178% (1.00 10.00 144.89) = 100.000% kept HD22 ASN 88 - QD2 LEU 57 11.13 +/- 1.13 0.003% * 0.0822% (0.41 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 7.81, residual support = 142.7: T QE PHE 51 - QD2 LEU 57 2.30 +/- 0.37 98.341% * 98.2827% (0.14 7.81 142.72) = 99.971% kept HD2 HIS 80 - QD2 LEU 57 4.86 +/- 0.53 1.659% * 1.7173% (0.92 0.02 0.02) = 0.029% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.61, residual support = 55.4: HE21 GLN 49 - QD2 LEU 57 2.87 +/- 0.59 99.994% * 99.2933% (0.95 5.61 55.42) = 100.000% kept HN MET 26 - QD2 LEU 57 15.91 +/- 0.31 0.006% * 0.3357% (0.90 0.02 0.02) = 0.000% HZ2 TRP 117 - QD2 LEU 57 60.86 +/-10.91 0.000% * 0.3710% (0.99 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.98, residual support = 16.7: HN LEU 50 - QD2 LEU 57 2.93 +/- 0.35 99.937% * 99.2980% (0.95 7.98 16.68) = 100.000% kept HN THR 11 - QD2 LEU 57 10.51 +/- 0.30 0.059% * 0.0732% (0.28 0.02 0.02) = 0.000% HN VAL 4 - QD2 LEU 57 18.24 +/- 0.31 0.002% * 0.2626% (1.00 0.02 0.02) = 0.000% HN GLU- 98 - QD2 LEU 57 19.92 +/- 1.23 0.001% * 0.0898% (0.34 0.02 0.02) = 0.000% HN ASP- 104 - QD2 LEU 57 30.75 +/- 3.13 0.000% * 0.2108% (0.80 0.02 0.02) = 0.000% HN ARG+ 110 - QD2 LEU 57 43.02 +/- 6.63 0.000% * 0.0656% (0.25 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 8.15, residual support = 317.4: HN LEU 57 - QD2 LEU 57 4.15 +/- 0.02 81.624% * 99.2993% (1.00 8.15 317.55) = 99.953% kept HN LEU 61 - QD2 LEU 57 5.48 +/- 0.45 16.945% * 0.2114% (0.87 0.02 0.02) = 0.044% HN VAL 82 - QD2 LEU 57 8.28 +/- 0.50 1.392% * 0.1380% (0.57 0.02 0.02) = 0.002% HN GLU- 19 - QD2 LEU 57 15.06 +/- 0.36 0.036% * 0.1478% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 57 23.21 +/- 1.50 0.003% * 0.2036% (0.84 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.13 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 191.7: HN LYS+ 58 - QD2 LEU 57 2.14 +/- 0.17 99.980% * 99.6669% (0.57 10.00 191.75) = 100.000% kept HN THR 10 - QD2 LEU 57 9.07 +/- 0.43 0.020% * 0.3331% (0.95 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2232 (1.86, 0.13, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 6.57, residual support = 122.9: HB2 LYS+ 58 - QD2 LEU 57 4.67 +/- 0.24 24.713% * 70.5586% (1.00 8.55 191.75) = 62.346% kept QB GLU- 60 - QD2 LEU 57 4.21 +/- 0.24 42.854% * 16.3760% (0.87 2.28 5.10) = 25.093% kept HB2 LEU 50 - QD2 LEU 57 4.51 +/- 0.27 28.674% * 12.2413% (0.28 5.32 16.68) = 12.550% kept QB GLU- 89 - QD2 LEU 57 7.23 +/- 0.99 2.398% * 0.0511% (0.31 0.02 0.02) = 0.004% HB VAL 82 - QD2 LEU 57 8.28 +/- 0.75 0.873% * 0.1382% (0.84 0.02 0.02) = 0.004% QB LYS+ 32 - QD2 LEU 57 9.76 +/- 0.33 0.280% * 0.1382% (0.84 0.02 0.02) = 0.001% HG3 PRO 17 - QD2 LEU 57 13.29 +/- 1.20 0.053% * 0.1436% (0.87 0.02 0.02) = 0.000% HB VAL 39 - QD2 LEU 57 13.09 +/- 0.57 0.049% * 0.0621% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD2 LEU 57 12.20 +/- 0.80 0.078% * 0.0328% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD2 LEU 57 15.43 +/- 0.29 0.018% * 0.1382% (0.84 0.02 0.02) = 0.000% QB GLU- 98 - QD2 LEU 57 17.99 +/- 1.28 0.008% * 0.0871% (0.53 0.02 0.02) = 0.000% QB GLU- 101 - QD2 LEU 57 22.86 +/- 1.74 0.002% * 0.0328% (0.20 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.487, support = 5.64, residual support = 55.4: HG3 GLN 49 - QD2 LEU 57 2.41 +/- 0.47 98.965% * 93.8234% (0.49 5.64 55.42) = 99.993% kept HG3 GLU- 60 - QD2 LEU 57 5.85 +/- 0.49 0.913% * 0.6306% (0.92 0.02 5.10) = 0.006% HB ILE 79 - QD2 LEU 57 8.53 +/- 0.27 0.079% * 0.6696% (0.98 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 57 11.76 +/- 0.45 0.012% * 0.6126% (0.90 0.02 0.02) = 0.000% HG3 MET 46 - QD2 LEU 57 11.91 +/- 0.63 0.011% * 0.5221% (0.76 0.02 0.02) = 0.000% HB ILE 9 - QD2 LEU 57 12.30 +/- 0.34 0.009% * 0.3594% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD2 LEU 57 15.48 +/- 0.53 0.002% * 0.4692% (0.69 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 57 15.47 +/- 1.30 0.002% * 0.4692% (0.69 0.02 0.02) = 0.000% HB2 GLU- 19 - QD2 LEU 57 15.44 +/- 0.57 0.002% * 0.1899% (0.28 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 57 18.55 +/- 1.61 0.001% * 0.5221% (0.76 0.02 0.02) = 0.000% QB LYS+ 99 - QD2 LEU 57 19.94 +/- 1.89 0.001% * 0.6696% (0.98 0.02 0.02) = 0.000% HB3 MET 26 - QD2 LEU 57 14.82 +/- 0.63 0.003% * 0.1352% (0.20 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 57 25.29 +/- 2.42 0.000% * 0.2808% (0.41 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 57 52.01 +/- 8.51 0.000% * 0.6462% (0.95 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.473, support = 5.08, residual support = 55.4: HG2 GLN 49 - QD2 LEU 57 3.52 +/- 0.41 38.528% * 69.0555% (0.61 5.21 55.42) = 59.302% kept HB2 GLN 49 - QD2 LEU 57 3.28 +/- 0.41 61.322% * 29.7758% (0.28 4.90 55.42) = 40.697% kept HG2 MET 46 - QD2 LEU 57 10.58 +/- 0.58 0.058% * 0.4371% (1.00 0.02 0.02) = 0.001% QG GLU- 94 - QD2 LEU 57 12.72 +/- 1.22 0.027% * 0.4135% (0.95 0.02 0.02) = 0.000% HB VAL 84 - QD2 LEU 57 11.06 +/- 0.59 0.047% * 0.0865% (0.20 0.02 0.02) = 0.000% HB3 TYR 22 - QD2 LEU 57 13.05 +/- 0.30 0.016% * 0.0674% (0.15 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 57 18.02 +/- 0.31 0.002% * 0.1641% (0.38 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 6.0, residual support = 203.7: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.82 +/- 0.29 99.948% * 99.4610% (0.14 6.00 203.66) = 100.000% kept QD2 LEU 31 - HG3 ARG+ 74 11.34 +/- 0.80 0.033% * 0.1032% (0.04 0.02 0.02) = 0.000% T HB3 ARG+ 74 - HG LEU 57 14.40 +/- 0.83 0.006% * 0.3323% (0.14 0.02 0.02) = 0.000% QD2 LEU 31 - HG LEU 57 12.95 +/- 0.58 0.013% * 0.1035% (0.04 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2236 (1.57, 0.95, 26.98 ppm): 22 chemical-shift based assignments, quality = 0.0855, support = 7.44, residual support = 317.5: O T HB2 LEU 57 - HG LEU 57 2.43 +/- 0.03 96.430% * 94.0454% (0.09 7.44 317.55) = 99.992% kept HB3 LYS+ 58 - HG LEU 57 5.50 +/- 0.30 0.761% * 0.2699% (0.09 0.02 191.75) = 0.002% HB3 GLN 49 - HG LEU 57 5.01 +/- 0.80 1.753% * 0.0801% (0.03 0.02 55.42) = 0.002% QD LYS+ 58 - HG LEU 57 6.81 +/- 0.75 0.308% * 0.3568% (0.12 0.02 191.75) = 0.001% QD LYS+ 69 - HG3 ARG+ 74 7.24 +/- 0.85 0.194% * 0.4784% (0.16 0.02 0.02) = 0.001% HB3 LYS+ 69 - HG3 ARG+ 74 6.74 +/- 0.83 0.287% * 0.2324% (0.08 0.02 0.02) = 0.001% QD LYS+ 58 - HG3 ARG+ 74 7.98 +/- 1.47 0.187% * 0.3560% (0.12 0.02 0.02) = 0.001% HG2 ARG+ 47 - HG LEU 57 10.50 +/- 0.73 0.017% * 0.3360% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 74 10.68 +/- 1.16 0.019% * 0.2693% (0.09 0.02 0.02) = 0.000% HG LEU 61 - HG LEU 57 10.03 +/- 1.15 0.028% * 0.1772% (0.06 0.02 0.02) = 0.000% HG LEU 61 - HG3 ARG+ 74 11.54 +/- 1.20 0.011% * 0.1768% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 74 17.36 +/- 1.14 0.001% * 0.4496% (0.15 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 57 17.62 +/- 0.86 0.001% * 0.4795% (0.16 0.02 0.02) = 0.000% T HB2 LEU 57 - HG3 ARG+ 74 16.93 +/- 1.14 0.001% * 0.2523% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 57 19.77 +/- 0.93 0.000% * 0.4506% (0.15 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 15.26 +/- 1.20 0.002% * 0.0800% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 ARG+ 74 17.45 +/- 1.08 0.001% * 0.1768% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG3 ARG+ 74 20.74 +/- 1.46 0.000% * 0.3353% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG LEU 57 19.32 +/- 0.50 0.000% * 0.2329% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG LEU 57 21.02 +/- 0.62 0.000% * 0.1772% (0.06 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 74 56.55 +/-11.29 0.000% * 0.2934% (0.10 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 59.57 +/-10.20 0.000% * 0.2941% (0.10 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 6.0, residual support = 203.7: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.76 +/- 0.30 99.899% * 96.2975% (0.17 6.00 203.66) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 10.51 +/- 0.81 0.051% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 11.55 +/- 0.66 0.024% * 0.3105% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 14.26 +/- 1.10 0.008% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 14.70 +/- 0.61 0.005% * 0.2628% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 15.86 +/- 0.94 0.004% * 0.3098% (0.17 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.04 +/- 0.73 0.003% * 0.2622% (0.14 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 16.74 +/- 0.62 0.002% * 0.3217% (0.17 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 18.33 +/- 0.54 0.001% * 0.2628% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 20.42 +/- 0.59 0.001% * 0.3030% (0.16 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 20.10 +/- 0.46 0.001% * 0.2628% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 21.15 +/- 1.09 0.001% * 0.3023% (0.16 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 21.32 +/- 0.99 0.001% * 0.2254% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 25.59 +/- 0.80 0.000% * 0.2249% (0.12 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 30.85 +/- 4.00 0.000% * 0.0648% (0.03 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 31.15 +/- 2.34 0.000% * 0.0650% (0.03 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.149, support = 5.84, residual support = 203.7: O T HA ARG+ 74 - HG3 ARG+ 74 2.65 +/- 0.52 52.889% * 60.0797% (0.17 6.07 203.66) = 63.576% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 2.66 +/- 0.29 46.482% * 39.1639% (0.12 5.45 203.66) = 36.422% kept QB TYR 77 - HG3 ARG+ 74 6.03 +/- 0.55 0.521% * 0.1600% (0.13 0.02 41.00) = 0.002% HB2 HIS 80 - HG LEU 57 7.66 +/- 0.40 0.089% * 0.0467% (0.04 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.14 +/- 0.26 0.016% * 0.1604% (0.13 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.95 +/- 0.39 0.001% * 0.1985% (0.17 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 16.84 +/- 0.98 0.001% * 0.1441% (0.12 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.13 +/- 0.86 0.001% * 0.0466% (0.04 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2239 (1.86, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 9.14, residual support = 255.3: O T HB2 LYS+ 58 - HA LYS+ 58 2.79 +/- 0.08 95.626% * 98.6711% (0.69 9.14 255.30) = 99.996% kept HB2 LEU 50 - HA LYS+ 58 4.72 +/- 0.14 4.196% * 0.0751% (0.24 0.02 32.06) = 0.003% QB GLU- 60 - HA LYS+ 58 8.16 +/- 0.04 0.154% * 0.1764% (0.56 0.02 0.64) = 0.000% QB LYS+ 32 - HA LYS+ 58 14.79 +/- 0.40 0.004% * 0.1976% (0.63 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 58 15.13 +/- 0.80 0.004% * 0.1976% (0.63 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 13.31 +/- 1.17 0.010% * 0.0549% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 58 16.69 +/- 0.36 0.002% * 0.1683% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HA LYS+ 58 18.46 +/- 1.56 0.001% * 0.2033% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 17.47 +/- 0.88 0.002% * 0.0549% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 20.26 +/- 0.62 0.001% * 0.0680% (0.22 0.02 0.02) = 0.000% QB GLU- 98 - HA LYS+ 58 23.48 +/- 1.80 0.000% * 0.0988% (0.32 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 29.42 +/- 2.46 0.000% * 0.0340% (0.11 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2240 (1.44, 4.38, 55.13 ppm): 7 chemical-shift based assignments, quality = 0.438, support = 7.98, residual support = 255.3: O T HG2 LYS+ 58 - HA LYS+ 58 2.20 +/- 0.57 81.338% * 25.6801% (0.26 7.73 255.30) = 60.287% kept O T HB3 LYS+ 58 - HA LYS+ 58 2.91 +/- 0.05 18.649% * 73.7790% (0.70 8.34 255.30) = 39.712% kept HG2 ARG+ 78 - HA LYS+ 58 11.13 +/- 0.90 0.006% * 0.1734% (0.69 0.02 0.02) = 0.000% HG12 ILE 79 - HA LYS+ 58 11.72 +/- 0.28 0.005% * 0.0604% (0.24 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 58 17.10 +/- 0.56 0.000% * 0.1769% (0.70 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 58 15.05 +/- 0.28 0.001% * 0.0441% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 58 17.95 +/- 0.25 0.000% * 0.0861% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2241 (1.58, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.513, support = 8.34, residual support = 253.5: T QD LYS+ 58 - HA LYS+ 58 3.33 +/- 0.56 32.071% * 41.6653% (0.69 8.33 255.30) = 49.354% kept O T HB3 LYS+ 58 - HA LYS+ 58 2.91 +/- 0.05 65.555% * 19.7310% (0.33 8.34 255.30) = 47.774% kept T HB2 LEU 57 - HA LYS+ 58 5.17 +/- 0.05 2.039% * 38.1283% (0.61 8.61 191.75) = 2.872% kept HB3 GLN 49 - HA LYS+ 58 7.28 +/- 0.75 0.310% * 0.0458% (0.32 0.02 0.02) = 0.001% T HG2 ARG+ 47 - HA LYS+ 58 13.70 +/- 0.80 0.007% * 0.0985% (0.68 0.02 0.02) = 0.000% QD LYS+ 66 - HA LYS+ 58 12.37 +/- 0.51 0.011% * 0.0420% (0.29 0.02 0.02) = 0.000% QD LYS+ 69 - HA LYS+ 58 14.92 +/- 0.89 0.004% * 0.0578% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 58 20.03 +/- 0.95 0.001% * 0.1012% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LYS+ 58 16.43 +/- 0.46 0.002% * 0.0158% (0.11 0.02 0.02) = 0.000% HB3 LEU 37 - HA LYS+ 58 25.80 +/- 0.45 0.000% * 0.0202% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HA LYS+ 58 59.95 +/-10.33 0.000% * 0.0942% (0.65 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2242 (1.86, 1.45, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.777, support = 6.48, residual support = 246.5: O T HB2 LYS+ 58 - HB3 LYS+ 58 1.75 +/- 0.00 80.763% * 84.0074% (0.80 6.52 255.30) = 96.078% kept T HB2 LEU 50 - HB3 LYS+ 58 2.26 +/- 0.17 19.227% * 14.4050% (0.16 5.60 32.06) = 3.922% kept T QB GLU- 60 - HB3 LYS+ 58 8.10 +/- 0.15 0.008% * 0.2459% (0.77 0.02 0.64) = 0.000% QB LYS+ 32 - HB3 LYS+ 58 12.89 +/- 0.38 0.001% * 0.1888% (0.59 0.02 0.02) = 0.000% HB VAL 82 - HB3 LYS+ 58 13.79 +/- 0.63 0.000% * 0.1888% (0.59 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 58 13.06 +/- 1.02 0.001% * 0.1069% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB3 LYS+ 58 14.87 +/- 0.29 0.000% * 0.2400% (0.75 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LYS+ 58 16.58 +/- 1.53 0.000% * 0.1987% (0.62 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 58 18.19 +/- 0.64 0.000% * 0.1266% (0.39 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 LYS+ 58 16.81 +/- 0.55 0.000% * 0.0515% (0.16 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 58 22.25 +/- 1.83 0.000% * 0.1682% (0.52 0.02 0.02) = 0.000% T QB GLU- 101 - HB3 LYS+ 58 28.03 +/- 2.51 0.000% * 0.0723% (0.23 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2243 (0.86, 1.45, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.766, support = 3.6, residual support = 32.1: T QD1 LEU 50 - HB3 LYS+ 58 3.07 +/- 0.31 99.217% * 95.9739% (0.77 3.60 32.06) = 99.997% kept T QD1 LEU 7 - HB3 LYS+ 58 9.24 +/- 0.69 0.168% * 0.4303% (0.62 0.02 0.02) = 0.001% T QG2 ILE 79 - HB3 LYS+ 58 8.28 +/- 0.21 0.293% * 0.1738% (0.25 0.02 0.02) = 0.001% T QG2 THR 10 - HB3 LYS+ 58 10.10 +/- 0.66 0.096% * 0.4267% (0.61 0.02 0.02) = 0.000% T QD1 LEU 68 - HB3 LYS+ 58 10.58 +/- 0.30 0.067% * 0.5326% (0.77 0.02 0.02) = 0.000% T QD1 ILE 9 - HB3 LYS+ 58 10.76 +/- 0.46 0.065% * 0.4089% (0.59 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 LYS+ 58 12.55 +/- 0.37 0.026% * 0.3415% (0.49 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LYS+ 58 12.00 +/- 0.21 0.032% * 0.1114% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LYS+ 58 13.25 +/- 0.19 0.018% * 0.1921% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LYS+ 58 15.38 +/- 0.31 0.007% * 0.3643% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LYS+ 58 15.28 +/- 0.41 0.008% * 0.3188% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LYS+ 58 17.26 +/- 0.71 0.004% * 0.5519% (0.79 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LYS+ 58 52.64 +/- 8.35 0.000% * 0.1738% (0.25 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2244 (1.44, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 6.52, residual support = 255.3: O T HB3 LYS+ 58 - HB2 LYS+ 58 1.75 +/- 0.00 94.948% * 98.9576% (0.81 6.52 255.30) = 99.994% kept O HG2 LYS+ 58 - HB2 LYS+ 58 2.87 +/- 0.08 5.044% * 0.1140% (0.30 0.02 255.30) = 0.006% HG2 ARG+ 78 - HB2 LYS+ 58 10.26 +/- 0.88 0.003% * 0.2977% (0.79 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 LYS+ 58 9.46 +/- 0.42 0.004% * 0.1036% (0.28 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 58 15.40 +/- 0.66 0.000% * 0.3037% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LYS+ 58 12.51 +/- 0.32 0.001% * 0.0757% (0.20 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 58 17.48 +/- 0.37 0.000% * 0.1478% (0.39 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2245 (4.38, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 9.14, residual support = 255.3: O T HA LYS+ 58 - HB2 LYS+ 58 2.79 +/- 0.08 94.713% * 99.0380% (0.78 9.14 255.30) = 99.996% kept T HA1 GLY 59 - HB2 LYS+ 58 4.55 +/- 0.09 5.163% * 0.0624% (0.23 0.02 90.40) = 0.003% HA GLN 56 - HB2 LYS+ 58 8.69 +/- 0.09 0.104% * 0.0693% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 58 12.06 +/- 0.25 0.015% * 0.1876% (0.68 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 58 16.71 +/- 0.39 0.002% * 0.1543% (0.56 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LYS+ 58 18.56 +/- 0.51 0.001% * 0.2014% (0.73 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 58 15.96 +/- 0.40 0.003% * 0.0624% (0.23 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 52.17 +/- 8.51 0.000% * 0.2246% (0.81 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2246 (4.38, 1.45, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 8.34, residual support = 255.3: O T HA LYS+ 58 - HB3 LYS+ 58 2.91 +/- 0.05 97.069% * 99.0041% (0.81 8.34 255.30) = 99.999% kept HA1 GLY 59 - HB3 LYS+ 58 5.40 +/- 0.18 2.522% * 0.0367% (0.12 0.02 90.40) = 0.001% HA GLN 56 - HB3 LYS+ 58 7.32 +/- 0.17 0.389% * 0.0417% (0.14 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 58 13.26 +/- 0.25 0.011% * 0.1539% (0.52 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 58 16.65 +/- 0.35 0.003% * 0.2063% (0.70 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 58 16.70 +/- 0.36 0.003% * 0.1066% (0.36 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LYS+ 58 18.64 +/- 0.36 0.001% * 0.1727% (0.59 0.02 0.02) = 0.000% T HA ALA 65 - HB3 LYS+ 58 18.10 +/- 0.20 0.002% * 0.0530% (0.18 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 58 52.39 +/- 8.75 0.000% * 0.2250% (0.77 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2247 (4.38, 1.42, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 7.73, residual support = 255.3: O T HA LYS+ 58 - HG2 LYS+ 58 2.20 +/- 0.57 99.394% * 98.9266% (0.94 7.73 255.30) = 100.000% kept HA1 GLY 59 - HG2 LYS+ 58 6.24 +/- 0.35 0.336% * 0.0396% (0.15 0.02 90.40) = 0.000% HA GLN 56 - HG2 LYS+ 58 7.30 +/- 0.36 0.260% * 0.0449% (0.17 0.02 0.02) = 0.000% HA ASP- 70 - HG2 LYS+ 58 13.68 +/- 0.52 0.005% * 0.1659% (0.61 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 58 17.91 +/- 0.84 0.002% * 0.2224% (0.82 0.02 0.02) = 0.000% HB2 SER 67 - HG2 LYS+ 58 17.94 +/- 0.54 0.001% * 0.1149% (0.42 0.02 0.02) = 0.000% HA ASP- 30 - HG2 LYS+ 58 20.94 +/- 0.64 0.001% * 0.1862% (0.69 0.02 0.02) = 0.000% T HA ALA 65 - HG2 LYS+ 58 19.76 +/- 0.40 0.001% * 0.0571% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 LYS+ 58 54.11 +/- 8.73 0.000% * 0.2425% (0.90 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2248 (1.57, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.23, residual support = 255.3: O T QD LYS+ 58 - HG3 LYS+ 58 2.26 +/- 0.13 56.454% * 52.8601% (0.69 4.81 255.30) = 60.084% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.37 +/- 0.22 43.442% * 45.6348% (0.49 5.87 255.30) = 39.916% kept HB2 LEU 57 - HG3 LYS+ 58 7.38 +/- 0.36 0.060% * 0.1593% (0.50 0.02 191.75) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 8.17 +/- 0.75 0.026% * 0.0530% (0.17 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 58 9.48 +/- 0.80 0.012% * 0.0934% (0.29 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 58 13.47 +/- 0.95 0.001% * 0.2715% (0.85 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HG3 LYS+ 58 15.14 +/- 0.83 0.001% * 0.2080% (0.65 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 LYS+ 58 12.17 +/- 0.63 0.003% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 58 14.48 +/- 0.59 0.001% * 0.1245% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 LYS+ 58 18.99 +/- 0.95 0.000% * 0.2715% (0.85 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HG3 LYS+ 58 19.34 +/- 0.60 0.000% * 0.0934% (0.29 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 59.50 +/-10.63 0.000% * 0.1836% (0.57 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2249 (1.86, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 6.52, residual support = 255.3: O HB2 LYS+ 58 - HG3 LYS+ 58 2.83 +/- 0.19 88.318% * 98.0869% (0.94 6.52 255.30) = 99.992% kept HB2 LEU 50 - HG3 LYS+ 58 4.09 +/- 0.37 11.611% * 0.0601% (0.19 0.02 32.06) = 0.008% QB GLU- 60 - HG3 LYS+ 58 9.97 +/- 0.13 0.048% * 0.2871% (0.90 0.02 0.64) = 0.000% HB2 LYS+ 69 - HG3 LYS+ 58 14.92 +/- 0.50 0.004% * 0.2801% (0.87 0.02 0.02) = 0.000% QB LYS+ 32 - HG3 LYS+ 58 14.78 +/- 0.49 0.005% * 0.2204% (0.69 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 58 15.93 +/- 0.48 0.003% * 0.2204% (0.69 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 14.94 +/- 1.17 0.005% * 0.1248% (0.39 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 58 17.22 +/- 1.58 0.002% * 0.2319% (0.72 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 LYS+ 58 16.53 +/- 0.68 0.002% * 0.0601% (0.19 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 20.25 +/- 0.71 0.001% * 0.1477% (0.46 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 58 23.82 +/- 2.03 0.000% * 0.1963% (0.61 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 29.54 +/- 2.79 0.000% * 0.0844% (0.26 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2250 (2.94, 1.33, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 3.93, residual support = 255.3: O HE3 LYS+ 58 - HG3 LYS+ 58 3.12 +/- 0.24 98.466% * 97.2422% (0.93 3.93 255.30) = 99.992% kept HB2 PHE 51 - HG3 LYS+ 58 6.40 +/- 0.33 1.390% * 0.4948% (0.93 0.02 80.37) = 0.007% HB2 ASP- 55 - HG3 LYS+ 58 9.69 +/- 0.29 0.115% * 0.3665% (0.69 0.02 0.02) = 0.000% HG2 MET 26 - HG3 LYS+ 58 16.79 +/- 0.69 0.005% * 0.4216% (0.79 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 LYS+ 58 14.37 +/- 0.47 0.012% * 0.1124% (0.21 0.02 0.02) = 0.000% HB2 ASP- 70 - HG3 LYS+ 58 15.13 +/- 0.44 0.009% * 0.1124% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 58 21.88 +/- 0.79 0.001% * 0.4948% (0.93 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 58 18.88 +/- 0.49 0.002% * 0.1124% (0.21 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 58 22.06 +/- 0.93 0.001% * 0.1558% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 48.19 +/- 6.28 0.000% * 0.4871% (0.91 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.574, support = 0.987, residual support = 57.5: T HB2 ASP- 52 - HG3 LYS+ 58 3.80 +/- 0.31 95.020% * 89.8110% (0.57 0.99 57.54) = 99.972% kept HB2 PHE 51 - HG3 LYS+ 58 6.40 +/- 0.33 4.547% * 0.4060% (0.13 0.02 80.37) = 0.022% HB2 ASP- 55 - HG3 LYS+ 58 9.69 +/- 0.29 0.373% * 1.1259% (0.36 0.02 0.02) = 0.005% HB3 PHE 91 - HG3 LYS+ 58 16.94 +/- 1.12 0.013% * 2.9734% (0.94 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HG3 LYS+ 58 15.48 +/- 0.79 0.024% * 1.2333% (0.39 0.02 0.02) = 0.000% HE2 LYS+ 32 - HG3 LYS+ 58 18.67 +/- 0.48 0.007% * 2.6905% (0.85 0.02 0.02) = 0.000% HG2 MET 26 - HG3 LYS+ 58 16.79 +/- 0.69 0.014% * 0.8341% (0.26 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 58 32.98 +/- 2.52 0.000% * 0.4629% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 48.19 +/- 6.28 0.000% * 0.4629% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 8.35, residual support = 255.3: O HA LYS+ 58 - HG3 LYS+ 58 3.12 +/- 0.27 98.459% * 99.0050% (0.94 8.35 255.30) = 99.999% kept HA1 GLY 59 - HG3 LYS+ 58 6.91 +/- 0.16 0.875% * 0.0367% (0.15 0.02 90.40) = 0.000% HA GLN 56 - HG3 LYS+ 58 7.32 +/- 0.37 0.636% * 0.0416% (0.17 0.02 0.02) = 0.000% HA ASP- 70 - HG3 LYS+ 58 13.37 +/- 0.46 0.018% * 0.1537% (0.61 0.02 0.02) = 0.000% HA VAL 4 - HG3 LYS+ 58 16.85 +/- 0.55 0.004% * 0.2061% (0.82 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 58 17.33 +/- 0.59 0.004% * 0.1065% (0.42 0.02 0.02) = 0.000% HA ASP- 30 - HG3 LYS+ 58 20.34 +/- 0.44 0.001% * 0.1726% (0.69 0.02 0.02) = 0.000% HA ALA 65 - HG3 LYS+ 58 19.55 +/- 0.38 0.002% * 0.0529% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 LYS+ 58 53.72 +/- 8.95 0.000% * 0.2248% (0.90 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.873, support = 0.02, residual support = 254.8: T HA LYS+ 58 - QD LYS+ 58 3.33 +/- 0.56 99.667% * 10.4978% (0.87 0.02 255.30) = 99.805% kept HA ASP- 70 - QD LYS+ 58 10.44 +/- 1.34 0.196% * 5.4017% (0.45 0.02 0.02) = 0.101% T HA LYS+ 58 - HG2 ARG+ 47 13.70 +/- 0.80 0.030% * 9.4304% (0.79 0.02 0.02) = 0.027% HA VAL 4 - QD LYS+ 58 14.52 +/- 0.99 0.023% * 10.7098% (0.89 0.02 0.02) = 0.023% HB2 SER 67 - QD LYS+ 58 14.29 +/- 1.23 0.026% * 6.7310% (0.56 0.02 0.02) = 0.017% HA ASP- 30 - HG2 ARG+ 47 14.75 +/- 0.50 0.018% * 5.6441% (0.47 0.02 0.02) = 0.010% HA ALA 65 - QD LYS+ 58 16.24 +/- 1.16 0.012% * 3.7854% (0.32 0.02 0.02) = 0.004% HA ALA 65 - HG2 ARG+ 47 15.66 +/- 0.64 0.013% * 3.4006% (0.28 0.02 0.02) = 0.004% HA ASP- 30 - QD LYS+ 58 17.57 +/- 0.93 0.007% * 6.2829% (0.52 0.02 0.02) = 0.004% HB2 SER 67 - HG2 ARG+ 47 19.77 +/- 0.62 0.003% * 6.0466% (0.50 0.02 0.02) = 0.002% HA ASP- 70 - HG2 ARG+ 47 19.34 +/- 0.70 0.004% * 4.8525% (0.40 0.02 0.02) = 0.002% HA VAL 4 - HG2 ARG+ 47 22.08 +/- 0.57 0.002% * 9.6209% (0.80 0.02 0.02) = 0.001% HA ARG+ 110 - HG2 ARG+ 47 46.71 +/- 8.53 0.000% * 8.3269% (0.69 0.02 0.02) = 0.000% HA ARG+ 110 - QD LYS+ 58 47.10 +/- 7.81 0.000% * 9.2694% (0.77 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 14 structures by 0.26 A, eliminated. Peak unassigned. Peak 2254 (4.37, 2.94, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.355, support = 6.14, residual support = 255.3: T HA LYS+ 58 - HE3 LYS+ 58 3.67 +/- 0.15 99.909% * 98.3962% (0.36 6.14 255.30) = 100.000% kept T HA ASP- 70 - HE3 LYS+ 58 13.20 +/- 1.37 0.058% * 0.1235% (0.14 0.02 0.02) = 0.000% HA VAL 4 - HE3 LYS+ 58 18.40 +/- 0.74 0.007% * 0.3993% (0.44 0.02 0.02) = 0.000% HB2 SER 67 - HE3 LYS+ 58 18.10 +/- 1.26 0.008% * 0.3204% (0.36 0.02 0.02) = 0.000% HA ALA 65 - HE3 LYS+ 58 20.28 +/- 1.08 0.004% * 0.2105% (0.23 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 LYS+ 58 18.47 +/- 1.22 0.007% * 0.0617% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HE3 LYS+ 58 19.86 +/- 0.77 0.004% * 0.0792% (0.09 0.02 0.02) = 0.000% T HA ASP- 30 - HE3 LYS+ 58 22.13 +/- 0.73 0.002% * 0.1502% (0.17 0.02 0.02) = 0.000% HA ARG+ 110 - HE3 LYS+ 58 54.84 +/- 8.76 0.000% * 0.2589% (0.29 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.42, support = 7.45, residual support = 255.3: T HA LYS+ 58 - HE2 LYS+ 58 3.51 +/- 0.62 97.462% * 98.8138% (0.42 7.45 255.30) = 99.999% kept T HA LYS+ 58 - HB2 ASP- 52 6.73 +/- 0.38 2.328% * 0.0240% (0.04 0.02 57.54) = 0.001% HA ASP- 70 - HE2 LYS+ 58 12.16 +/- 1.36 0.104% * 0.1365% (0.22 0.02 0.02) = 0.000% HB2 SER 67 - HE2 LYS+ 58 17.19 +/- 1.31 0.012% * 0.1701% (0.27 0.02 0.02) = 0.000% HA VAL 4 - HE2 LYS+ 58 18.21 +/- 0.82 0.007% * 0.2706% (0.43 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 14.53 +/- 0.43 0.027% * 0.0245% (0.04 0.02 0.02) = 0.000% HA ALA 65 - HE2 LYS+ 58 18.95 +/- 1.14 0.006% * 0.0957% (0.15 0.02 0.02) = 0.000% HA ASP- 30 - HE2 LYS+ 58 21.25 +/- 0.82 0.003% * 0.1588% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASP- 52 13.94 +/- 0.30 0.033% * 0.0123% (0.02 0.02 0.02) = 0.000% HB2 SER 67 - HB2 ASP- 52 16.89 +/- 0.46 0.011% * 0.0154% (0.02 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASP- 52 19.85 +/- 0.33 0.004% * 0.0143% (0.02 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 20.35 +/- 0.20 0.003% * 0.0086% (0.01 0.02 0.02) = 0.000% HA ARG+ 110 - HE2 LYS+ 58 53.96 +/- 8.52 0.000% * 0.2342% (0.37 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 53.30 +/- 9.49 0.000% * 0.0212% (0.03 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.31, residual support = 255.3: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 100.000% * 99.6804% (0.44 4.31 255.30) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 58 17.05 +/- 0.82 0.000% * 0.0924% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 58 34.07 +/- 2.84 0.000% * 0.2272% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2257 (2.94, 3.02, 41.54 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 4.31, residual support = 255.3: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 99.791% * 97.2166% (0.43 4.31 255.30) = 100.000% kept HB2 PHE 51 - HB2 ASP- 52 5.40 +/- 0.21 0.120% * 0.0408% (0.04 0.02 42.74) = 0.000% HE3 LYS+ 58 - HB2 ASP- 52 6.08 +/- 0.59 0.073% * 0.0408% (0.04 0.02 57.54) = 0.000% HB2 PHE 51 - HE2 LYS+ 58 9.63 +/- 0.63 0.004% * 0.4513% (0.43 0.02 80.37) = 0.000% HB2 ASP- 55 - HE2 LYS+ 58 12.68 +/- 0.96 0.001% * 0.3343% (0.32 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 8.28 +/- 0.10 0.009% * 0.0302% (0.03 0.02 0.02) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 13.53 +/- 1.18 0.001% * 0.1025% (0.10 0.02 0.02) = 0.000% HB2 ASP- 70 - HE2 LYS+ 58 14.19 +/- 1.35 0.000% * 0.1025% (0.10 0.02 0.02) = 0.000% HG2 MET 26 - HE2 LYS+ 58 17.78 +/- 1.00 0.000% * 0.3846% (0.37 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 22.77 +/- 1.05 0.000% * 0.4513% (0.43 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 15.83 +/- 0.61 0.000% * 0.0347% (0.03 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 19.66 +/- 0.93 0.000% * 0.1025% (0.10 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 15.54 +/- 0.28 0.000% * 0.0093% (0.01 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 15.73 +/- 0.23 0.000% * 0.0093% (0.01 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 25.23 +/- 1.15 0.000% * 0.1421% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 21.69 +/- 0.62 0.000% * 0.0408% (0.04 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 18.26 +/- 0.42 0.000% * 0.0093% (0.01 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 20.15 +/- 0.97 0.000% * 0.0128% (0.01 0.02 0.02) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 48.37 +/- 5.88 0.000% * 0.4443% (0.43 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 47.89 +/- 6.93 0.000% * 0.0401% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2258 (1.86, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.44, support = 6.79, residual support = 255.3: HB2 LYS+ 58 - HE2 LYS+ 58 3.55 +/- 0.35 82.902% * 97.9732% (0.44 6.79 255.30) = 99.993% kept HB2 LEU 50 - HE2 LYS+ 58 5.63 +/- 0.41 5.735% * 0.0576% (0.09 0.02 32.06) = 0.004% HB2 LYS+ 58 - HB2 ASP- 52 5.83 +/- 0.43 5.477% * 0.0261% (0.04 0.02 57.54) = 0.002% QB GLU- 60 - HE2 LYS+ 58 9.82 +/- 0.17 0.203% * 0.2753% (0.42 0.02 0.64) = 0.001% HB2 LEU 50 - HB2 ASP- 52 5.67 +/- 0.18 5.463% * 0.0052% (0.01 0.02 5.94) = 0.000% HB2 LYS+ 69 - HE2 LYS+ 58 14.68 +/- 1.20 0.020% * 0.2687% (0.41 0.02 0.02) = 0.000% QB LYS+ 32 - HE2 LYS+ 58 15.84 +/- 0.63 0.012% * 0.2114% (0.32 0.02 0.02) = 0.000% QB GLU- 89 - HE2 LYS+ 58 15.83 +/- 1.09 0.013% * 0.1197% (0.18 0.02 0.02) = 0.000% HB VAL 82 - HE2 LYS+ 58 17.73 +/- 1.09 0.007% * 0.2114% (0.32 0.02 0.02) = 0.000% QB GLU- 60 - HB2 ASP- 52 12.22 +/- 0.30 0.055% * 0.0249% (0.04 0.02 0.02) = 0.000% HG3 PRO 17 - HE2 LYS+ 58 20.57 +/- 1.66 0.003% * 0.2224% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB2 ASP- 52 14.27 +/- 0.47 0.022% * 0.0243% (0.04 0.02 0.02) = 0.000% HG3 GLU- 3 - HE2 LYS+ 58 17.25 +/- 1.01 0.007% * 0.0576% (0.09 0.02 0.02) = 0.000% HG3 PRO 17 - HB2 ASP- 52 14.94 +/- 1.49 0.019% * 0.0201% (0.03 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 14.85 +/- 0.43 0.017% * 0.0191% (0.03 0.02 0.02) = 0.000% QB GLU- 98 - HE2 LYS+ 58 23.43 +/- 2.37 0.001% * 0.1883% (0.29 0.02 0.02) = 0.000% HB VAL 39 - HE2 LYS+ 58 22.29 +/- 0.67 0.002% * 0.1417% (0.22 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 16.42 +/- 0.32 0.009% * 0.0191% (0.03 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 16.40 +/- 1.15 0.010% * 0.0108% (0.02 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 ASP- 52 14.57 +/- 0.65 0.020% * 0.0052% (0.01 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 19.72 +/- 0.72 0.003% * 0.0128% (0.02 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 29.35 +/- 3.14 0.000% * 0.0809% (0.12 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 24.62 +/- 2.14 0.001% * 0.0170% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 29.95 +/- 2.98 0.000% * 0.0073% (0.01 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.317, support = 5.8, residual support = 251.0: O QD LYS+ 58 - HE2 LYS+ 58 2.29 +/- 0.07 92.578% * 54.2240% (0.32 5.90 255.30) = 98.320% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.63 +/- 0.33 1.930% * 44.3761% (0.23 6.82 255.30) = 1.678% QD LYS+ 58 - HB2 ASP- 52 4.20 +/- 0.58 4.152% * 0.0166% (0.03 0.02 57.54) = 0.001% HB3 LYS+ 58 - HB2 ASP- 52 4.85 +/- 0.31 1.162% * 0.0118% (0.02 0.02 57.54) = 0.000% HB2 LEU 57 - HE2 LYS+ 58 8.47 +/- 1.01 0.072% * 0.1331% (0.23 0.02 191.75) = 0.000% HG LEU 61 - HE2 LYS+ 58 9.80 +/- 1.08 0.019% * 0.0781% (0.14 0.02 0.02) = 0.000% QD LYS+ 69 - HE2 LYS+ 58 12.84 +/- 1.71 0.004% * 0.2269% (0.40 0.02 0.02) = 0.000% HB3 GLN 49 - HE2 LYS+ 58 9.95 +/- 0.57 0.015% * 0.0443% (0.08 0.02 0.02) = 0.000% QD LYS+ 66 - HE2 LYS+ 58 11.07 +/- 1.21 0.009% * 0.0390% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 69 - HE2 LYS+ 58 14.45 +/- 1.16 0.002% * 0.1040% (0.18 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 ASP- 52 9.89 +/- 0.28 0.015% * 0.0120% (0.02 0.02 14.69) = 0.000% HG2 ARG+ 47 - HE2 LYS+ 58 15.83 +/- 0.85 0.001% * 0.1738% (0.30 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 9.46 +/- 0.51 0.020% * 0.0040% (0.01 0.02 0.02) = 0.000% HG LEU 61 - HB2 ASP- 52 10.52 +/- 0.49 0.011% * 0.0071% (0.01 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 13.22 +/- 0.79 0.003% * 0.0205% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HE2 LYS+ 58 20.62 +/- 1.16 0.000% * 0.2269% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 13.57 +/- 0.51 0.002% * 0.0094% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 21.76 +/- 0.83 0.000% * 0.0781% (0.14 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 16.70 +/- 0.65 0.001% * 0.0157% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 17.78 +/- 0.83 0.000% * 0.0205% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 13.28 +/- 0.55 0.003% * 0.0035% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 17.08 +/- 0.58 0.001% * 0.0071% (0.01 0.02 0.02) = 0.000% T QB ARG+ 115 - HE2 LYS+ 58 59.74 +/-10.36 0.000% * 0.1535% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 59.01 +/-11.00 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2260 (1.44, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.228, support = 5.71, residual support = 255.3: O HG2 LYS+ 58 - HE2 LYS+ 58 3.01 +/- 0.38 75.951% * 22.7249% (0.17 5.40 255.30) = 77.840% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.63 +/- 0.33 6.421% * 76.4996% (0.44 6.82 255.30) = 22.151% kept HG2 LYS+ 58 - HB2 ASP- 52 5.03 +/- 1.02 13.657% * 0.0076% (0.02 0.02 57.54) = 0.005% HB3 LYS+ 58 - HB2 ASP- 52 4.85 +/- 0.31 3.615% * 0.0203% (0.04 0.02 57.54) = 0.003% HG2 ARG+ 78 - HB2 ASP- 52 7.83 +/- 0.59 0.242% * 0.0199% (0.04 0.02 2.91) = 0.000% HG2 ARG+ 78 - HE2 LYS+ 58 12.96 +/- 0.79 0.010% * 0.2198% (0.43 0.02 0.02) = 0.000% HG12 ILE 79 - HE2 LYS+ 58 12.45 +/- 0.50 0.013% * 0.0765% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE2 LYS+ 58 13.58 +/- 1.29 0.009% * 0.0559% (0.11 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 ASP- 52 9.42 +/- 0.24 0.068% * 0.0069% (0.01 0.02 0.02) = 0.000% HG13 ILE 9 - HE2 LYS+ 58 18.46 +/- 0.55 0.001% * 0.2243% (0.44 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 ASP- 52 14.07 +/- 0.59 0.006% * 0.0203% (0.04 0.02 0.02) = 0.000% QB ALA 13 - HE2 LYS+ 58 20.12 +/- 0.54 0.001% * 0.1092% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 15.08 +/- 0.23 0.004% * 0.0051% (0.01 0.02 0.02) = 0.000% QB ALA 13 - HB2 ASP- 52 17.82 +/- 0.23 0.001% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2261 (1.33, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.419, support = 6.0, residual support = 255.2: O HG3 LYS+ 58 - HE2 LYS+ 58 3.64 +/- 0.50 45.185% * 62.2113% (0.44 5.90 255.30) = 88.529% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.63 +/- 0.33 9.936% * 36.5774% (0.23 6.82 255.30) = 11.446% kept HG3 LYS+ 58 - HB2 ASP- 52 3.80 +/- 0.31 36.890% * 0.0191% (0.04 0.02 57.54) = 0.022% HB3 LYS+ 58 - HB2 ASP- 52 4.85 +/- 0.31 7.780% * 0.0097% (0.02 0.02 57.54) = 0.002% HB3 LEU 28 - HE2 LYS+ 58 14.53 +/- 0.87 0.013% * 0.0946% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HE2 LYS+ 58 13.76 +/- 0.89 0.016% * 0.0706% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.64 +/- 0.51 0.076% * 0.0064% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 14.59 +/- 0.75 0.012% * 0.0369% (0.08 0.02 0.02) = 0.000% HB3 LEU 35 - HE2 LYS+ 58 18.93 +/- 0.61 0.002% * 0.1762% (0.37 0.02 0.02) = 0.000% HG12 ILE 48 - HE2 LYS+ 58 15.35 +/- 0.56 0.009% * 0.0417% (0.09 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 16.98 +/- 2.21 0.008% * 0.0369% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 20 - HE2 LYS+ 58 20.75 +/- 0.63 0.001% * 0.2090% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE2 LYS+ 58 18.84 +/- 0.63 0.002% * 0.0946% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 21 - HE2 LYS+ 58 20.87 +/- 0.69 0.001% * 0.1110% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 13.85 +/- 0.47 0.016% * 0.0085% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 16.06 +/- 0.49 0.006% * 0.0189% (0.04 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 16.37 +/- 0.42 0.006% * 0.0159% (0.03 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 14.84 +/- 0.70 0.010% * 0.0085% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 15.64 +/- 0.46 0.008% * 0.0100% (0.02 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 14.69 +/- 0.35 0.011% * 0.0038% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 15.30 +/- 0.55 0.009% * 0.0033% (0.01 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 19.86 +/- 2.05 0.002% * 0.0033% (0.01 0.02 0.02) = 0.000% QG LYS+ 109 - HE2 LYS+ 58 46.33 +/- 6.31 0.000% * 0.0369% (0.08 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 73.01 +/-12.51 0.000% * 0.1762% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 45.75 +/- 7.26 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 72.32 +/-12.80 0.000% * 0.0159% (0.03 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2262 (1.85, 1.58, 27.63 ppm): 22 chemical-shift based assignments, quality = 0.802, support = 6.07, residual support = 255.2: O HB2 LYS+ 58 - QD LYS+ 58 2.13 +/- 0.44 89.574% * 95.7932% (0.80 6.07 255.30) = 99.979% kept HB2 LEU 50 - QD LYS+ 58 3.58 +/- 0.70 4.725% * 0.1915% (0.49 0.02 32.06) = 0.011% HB VAL 82 - HG2 ARG+ 47 6.08 +/- 1.54 1.677% * 0.3240% (0.82 0.02 45.53) = 0.006% QB GLU- 89 - HG2 ARG+ 47 4.93 +/- 0.83 3.173% * 0.0442% (0.11 0.02 0.02) = 0.002% QB GLU- 60 - HG2 ARG+ 47 5.27 +/- 0.81 0.702% * 0.1983% (0.50 0.02 0.25) = 0.002% QB LYS+ 32 - HG2 ARG+ 47 7.41 +/- 0.40 0.074% * 0.3240% (0.82 0.02 0.02) = 0.000% QB GLU- 60 - QD LYS+ 58 8.59 +/- 0.22 0.034% * 0.2207% (0.56 0.02 0.64) = 0.000% HG2 LYS+ 32 - HG2 ARG+ 47 10.27 +/- 0.54 0.011% * 0.1344% (0.34 0.02 0.02) = 0.000% QB LYS+ 32 - QD LYS+ 58 12.96 +/- 0.75 0.002% * 0.3607% (0.92 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 ARG+ 47 11.83 +/- 0.64 0.005% * 0.1720% (0.44 0.02 0.02) = 0.000% HB VAL 82 - QD LYS+ 58 14.76 +/- 0.93 0.002% * 0.3607% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 ARG+ 47 13.01 +/- 1.05 0.002% * 0.2836% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD LYS+ 58 12.11 +/- 1.26 0.003% * 0.2060% (0.52 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 10.79 +/- 0.58 0.009% * 0.0573% (0.15 0.02 0.02) = 0.000% HG3 PRO 17 - QD LYS+ 58 16.66 +/- 1.60 0.001% * 0.3631% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD LYS+ 58 14.94 +/- 1.15 0.001% * 0.1496% (0.38 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 13.70 +/- 0.88 0.003% * 0.0493% (0.13 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 16.18 +/- 1.76 0.001% * 0.0909% (0.23 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 ARG+ 47 19.46 +/- 1.30 0.000% * 0.3262% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 21.00 +/- 0.66 0.000% * 0.1851% (0.47 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 18.43 +/- 0.76 0.000% * 0.0637% (0.16 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 20.35 +/- 2.05 0.000% * 0.1012% (0.26 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 2 structures by 0.05 A, kept. Peak 2263 (1.33, 1.58, 27.63 ppm): 26 chemical-shift based assignments, quality = 0.592, support = 4.92, residual support = 234.7: O HG3 LYS+ 58 - QD LYS+ 58 2.26 +/- 0.13 17.982% * 56.0581% (0.92 4.81 255.30) = 54.972% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 78.725% * 9.1699% (0.15 5.00 202.95) = 39.369% kept O HB3 LYS+ 58 - QD LYS+ 58 3.02 +/- 0.16 3.221% * 32.2167% (0.47 5.44 255.30) = 5.659% kept HG12 ILE 48 - HG2 ARG+ 47 6.73 +/- 0.91 0.036% * 0.0414% (0.16 0.02 49.10) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 7.57 +/- 1.12 0.023% * 0.0367% (0.15 0.02 0.02) = 0.000% HB3 LEU 35 - HG2 ARG+ 47 9.95 +/- 0.46 0.002% * 0.1749% (0.69 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 10.38 +/- 1.14 0.002% * 0.0939% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 47 10.02 +/- 0.64 0.002% * 0.0701% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 58 11.07 +/- 0.79 0.001% * 0.0780% (0.31 0.02 0.02) = 0.000% HB3 LEU 28 - QD LYS+ 58 11.90 +/- 1.05 0.001% * 0.1045% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 12.85 +/- 0.81 0.001% * 0.1064% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 15.14 +/- 0.83 0.000% * 0.2094% (0.83 0.02 0.02) = 0.000% HB3 LEU 35 - QD LYS+ 58 15.34 +/- 0.60 0.000% * 0.1947% (0.77 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 12.49 +/- 0.69 0.001% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 12.36 +/- 0.86 0.001% * 0.0408% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD LYS+ 58 16.57 +/- 0.52 0.000% * 0.2311% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 47 16.47 +/- 0.54 0.000% * 0.2076% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 14.83 +/- 0.52 0.000% * 0.1045% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 16.60 +/- 0.83 0.000% * 0.1227% (0.49 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 15.21 +/- 1.97 0.000% * 0.0408% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 16.22 +/- 0.50 0.000% * 0.0939% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 21.69 +/- 0.42 0.000% * 0.1102% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 39.82 +/- 6.75 0.000% * 0.0367% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 40.41 +/- 5.79 0.000% * 0.0408% (0.16 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 64.32 +/-11.03 0.000% * 0.1947% (0.77 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 68.07 +/-10.92 0.000% * 0.1749% (0.69 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 2.94, residual support = 16.7: QE TYR 77 - HE3 LYS+ 58 4.13 +/- 0.36 100.000% *100.0000% (0.42 2.94 16.69) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.125, support = 3.24, residual support = 14.0: T QE TYR 77 - HB2 ASP- 52 2.38 +/- 0.26 97.408% * 8.2904% (0.04 3.24 13.17) = 77.260% kept T QE TYR 77 - HE2 LYS+ 58 4.64 +/- 0.31 2.592% * 91.7096% (0.42 3.23 16.69) = 22.740% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.373, support = 6.93, residual support = 202.9: O T HA ARG+ 47 - HG2 ARG+ 47 2.26 +/- 0.26 99.899% * 95.2580% (0.37 6.93 202.95) = 100.000% kept HA LEU 61 - QD LYS+ 58 7.96 +/- 0.96 0.065% * 0.1703% (0.23 0.02 0.02) = 0.000% HA LEU 61 - HG2 ARG+ 47 9.39 +/- 0.86 0.022% * 0.1530% (0.21 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 12.49 +/- 0.46 0.005% * 0.4912% (0.67 0.02 0.02) = 0.000% T HA ARG+ 47 - QD LYS+ 58 13.55 +/- 0.62 0.003% * 0.3062% (0.41 0.02 0.02) = 0.000% HA PRO 17 - QD LYS+ 58 15.94 +/- 0.94 0.001% * 0.5704% (0.77 0.02 0.02) = 0.000% HA SER 67 - QD LYS+ 58 13.36 +/- 1.23 0.003% * 0.1703% (0.23 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.60 +/- 0.70 0.001% * 0.5803% (0.79 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 16.59 +/- 0.88 0.001% * 0.5124% (0.69 0.02 0.02) = 0.000% T HA ASP- 15 - QD LYS+ 58 19.02 +/- 1.33 0.000% * 0.6460% (0.87 0.02 0.02) = 0.000% HA THR 42 - QD LYS+ 58 21.71 +/- 0.71 0.000% * 0.5468% (0.74 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 17.56 +/- 0.61 0.001% * 0.1530% (0.21 0.02 0.02) = 0.000% HA TRP 117 - QD LYS+ 58 63.54 +/-11.16 0.000% * 0.2329% (0.32 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 66.26 +/-11.23 0.000% * 0.2093% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 3.06, residual support = 16.7: QE TYR 77 - QD LYS+ 58 2.23 +/- 0.53 99.413% * 98.6767% (0.80 3.06 16.69) = 99.998% kept HE22 GLN 56 - QD LYS+ 58 9.52 +/- 1.91 0.584% * 0.3916% (0.49 0.02 0.02) = 0.002% QE TYR 77 - HG2 ARG+ 47 14.92 +/- 0.73 0.003% * 0.5800% (0.72 0.02 0.02) = 0.000% HE22 GLN 56 - HG2 ARG+ 47 19.41 +/- 0.81 0.001% * 0.3518% (0.44 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.82, residual support = 255.3: HN LYS+ 58 - QD LYS+ 58 4.45 +/- 0.72 98.968% * 99.6503% (0.92 8.82 255.30) = 99.999% kept HN LYS+ 58 - HG2 ARG+ 47 11.69 +/- 0.74 0.414% * 0.2030% (0.83 0.02 0.02) = 0.001% HN THR 10 - HG2 ARG+ 47 11.59 +/- 0.57 0.430% * 0.0694% (0.28 0.02 0.02) = 0.000% HN THR 10 - QD LYS+ 58 13.08 +/- 0.73 0.188% * 0.0773% (0.32 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.08 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 4.55, residual support = 57.5: HN ASP- 52 - QD LYS+ 58 4.69 +/- 0.83 78.204% * 97.0445% (0.80 4.55 57.54) = 99.930% kept HN ASP- 90 - HG2 ARG+ 47 7.06 +/- 1.26 13.410% * 0.2148% (0.40 0.02 0.02) = 0.038% HN ASP- 93 - HG2 ARG+ 47 7.68 +/- 0.94 7.424% * 0.3032% (0.57 0.02 0.02) = 0.030% HN ASP- 70 - QD LYS+ 58 11.07 +/- 1.31 0.787% * 0.1366% (0.26 0.02 0.02) = 0.001% HN ASP- 52 - HG2 ARG+ 47 15.63 +/- 0.67 0.077% * 0.3829% (0.72 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 58 17.52 +/- 0.77 0.037% * 0.3375% (0.64 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 58 18.06 +/- 1.62 0.033% * 0.2392% (0.45 0.02 0.02) = 0.000% HN ASP- 70 - HG2 ARG+ 47 18.66 +/- 0.65 0.026% * 0.1227% (0.23 0.02 0.02) = 0.000% HN THR 111 - HG2 ARG+ 47 48.52 +/- 8.96 0.000% * 0.4404% (0.83 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 58 48.59 +/- 8.34 0.000% * 0.4903% (0.92 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 58 57.79 +/-10.16 0.000% * 0.1517% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 ARG+ 47 59.55 +/-10.38 0.000% * 0.1362% (0.26 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.6, support = 0.0198, residual support = 28.3: HN LEU 50 - QD LYS+ 58 5.65 +/- 0.53 78.702% * 8.9781% (0.64 0.02 32.06) = 88.192% kept HN ASN 88 - HG2 ARG+ 47 8.83 +/- 1.71 15.677% * 3.2646% (0.23 0.02 0.02) = 6.388% kept HN LEU 50 - HG2 ARG+ 47 9.17 +/- 0.67 4.362% * 8.0653% (0.57 0.02 0.02) = 4.391% kept HN THR 11 - HG2 ARG+ 47 12.33 +/- 0.44 0.664% * 6.6474% (0.47 0.02 0.02) = 0.551% HN VAL 4 - QD LYS+ 58 15.70 +/- 0.95 0.164% * 11.7219% (0.83 0.02 0.02) = 0.240% HN THR 11 - QD LYS+ 58 15.76 +/- 0.68 0.153% * 7.3998% (0.52 0.02 0.02) = 0.141% HN GLU- 3 - QD LYS+ 58 17.39 +/- 1.02 0.089% * 2.5866% (0.18 0.02 0.02) = 0.029% HN GLU- 98 - HG2 ARG+ 47 17.68 +/- 2.07 0.108% * 1.5890% (0.11 0.02 0.02) = 0.022% HN ASN 88 - QD LYS+ 58 20.26 +/- 0.98 0.034% * 3.6340% (0.26 0.02 0.02) = 0.016% HN VAL 4 - HG2 ARG+ 47 24.73 +/- 0.57 0.010% * 10.5301% (0.75 0.02 0.02) = 0.013% HN ASP- 104 - HG2 ARG+ 47 30.78 +/- 4.50 0.004% * 11.6375% (0.82 0.02 0.02) = 0.007% HN GLU- 98 - QD LYS+ 58 22.66 +/- 1.59 0.019% * 1.7689% (0.13 0.02 0.02) = 0.004% HN ASP- 104 - QD LYS+ 58 33.90 +/- 3.85 0.002% * 12.9547% (0.92 0.02 0.02) = 0.003% HN GLU- 3 - HG2 ARG+ 47 26.30 +/- 0.83 0.007% * 2.3236% (0.16 0.02 0.02) = 0.002% HN ASP- 105 - HG2 ARG+ 47 33.85 +/- 5.10 0.003% * 3.2646% (0.23 0.02 0.02) = 0.001% HN ASP- 105 - QD LYS+ 58 36.45 +/- 4.53 0.002% * 3.6340% (0.26 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 6 structures by 0.24 A, kept. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.51, residual support = 80.4: HA PHE 51 - HG3 LYS+ 58 3.67 +/- 0.30 99.818% * 99.5982% (0.91 5.51 80.37) = 100.000% kept HA LEU 7 - HG3 LYS+ 58 10.80 +/- 0.38 0.166% * 0.2862% (0.72 0.02 0.02) = 0.000% HA THR 11 - HG3 LYS+ 58 15.98 +/- 0.33 0.016% * 0.1156% (0.29 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.06, residual support = 16.7: QE TYR 77 - HG3 LYS+ 58 1.94 +/- 0.35 99.970% * 99.2330% (0.61 3.06 16.69) = 100.000% kept HE22 GLN 56 - HG3 LYS+ 58 9.23 +/- 1.39 0.030% * 0.7670% (0.72 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.49, residual support = 57.5: HN ASP- 52 - HG3 LYS+ 58 3.43 +/- 0.37 99.964% * 99.0290% (0.82 6.49 57.54) = 100.000% kept HN ASP- 70 - HG3 LYS+ 58 13.89 +/- 0.45 0.029% * 0.0979% (0.26 0.02 0.02) = 0.000% HN ASP- 93 - HG3 LYS+ 58 20.27 +/- 0.89 0.003% * 0.2418% (0.65 0.02 0.02) = 0.000% HN ASP- 90 - HG3 LYS+ 58 19.94 +/- 1.99 0.004% * 0.1714% (0.46 0.02 0.02) = 0.000% HN THR 111 - HG3 LYS+ 58 55.37 +/- 9.54 0.000% * 0.3513% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG3 LYS+ 58 65.67 +/-11.59 0.000% * 0.1087% (0.29 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.41, residual support = 255.3: HN LYS+ 58 - HG3 LYS+ 58 3.95 +/- 0.14 99.943% * 99.9274% (0.94 9.41 255.30) = 100.000% kept HN THR 10 - HG3 LYS+ 58 13.79 +/- 0.62 0.057% * 0.0726% (0.32 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.14, residual support = 80.4: T HA PHE 51 - HG2 LYS+ 58 4.27 +/- 0.56 99.750% * 99.5693% (0.91 5.14 80.37) = 99.999% kept HA LEU 7 - HG2 LYS+ 58 11.98 +/- 0.87 0.215% * 0.3068% (0.72 0.02 0.02) = 0.001% HA THR 11 - HG2 LYS+ 58 16.42 +/- 0.57 0.035% * 0.1239% (0.29 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.06, residual support = 16.7: QE TYR 77 - HG2 LYS+ 58 3.16 +/- 0.59 99.339% * 99.2330% (0.61 3.06 16.69) = 99.995% kept HE22 GLN 56 - HG2 LYS+ 58 8.84 +/- 1.67 0.661% * 0.7670% (0.72 0.02 0.02) = 0.005% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 5.36, residual support = 57.5: HN ASP- 52 - HG2 LYS+ 58 4.16 +/- 0.49 99.907% * 98.8271% (0.82 5.36 57.54) = 100.000% kept HN ASP- 70 - HG2 LYS+ 58 14.39 +/- 0.52 0.070% * 0.1182% (0.26 0.02 0.02) = 0.000% HN ASP- 93 - HG2 LYS+ 58 20.00 +/- 0.94 0.010% * 0.2921% (0.65 0.02 0.02) = 0.000% HN ASP- 90 - HG2 LYS+ 58 19.65 +/- 2.06 0.013% * 0.2070% (0.46 0.02 0.02) = 0.000% HN THR 111 - HG2 LYS+ 58 55.77 +/- 9.33 0.000% * 0.4243% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 LYS+ 58 66.04 +/-11.46 0.000% * 0.1312% (0.29 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 8.45, residual support = 255.3: HN LYS+ 58 - HG2 LYS+ 58 3.90 +/- 0.24 99.960% * 99.9192% (0.94 8.45 255.30) = 100.000% kept HN THR 10 - HG2 LYS+ 58 14.53 +/- 0.77 0.040% * 0.0808% (0.32 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 7.96, residual support = 90.4: HN GLY 59 - HB3 LYS+ 58 3.66 +/- 0.09 99.719% * 99.8930% (0.65 7.96 90.40) = 100.000% kept HE22 GLN 56 - HB3 LYS+ 58 10.16 +/- 1.08 0.281% * 0.1070% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2282 (9.49, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 9.85, residual support = 255.3: O HN LYS+ 58 - HB3 LYS+ 58 2.19 +/- 0.05 99.996% * 99.9307% (0.81 9.85 255.30) = 100.000% kept HN THR 10 - HB3 LYS+ 58 12.16 +/- 0.55 0.004% * 0.0693% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 10.0, residual support = 255.3: O HN LYS+ 58 - HB2 LYS+ 58 3.30 +/- 0.11 99.977% * 99.9317% (0.81 10.00 255.30) = 100.000% kept HN THR 10 - HB2 LYS+ 58 13.41 +/- 0.64 0.023% * 0.0683% (0.28 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.72, 1.86, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.365, support = 0.02, residual support = 0.02: HN LYS+ 32 - HB2 LYS+ 58 14.52 +/- 0.52 27.504% * 35.4890% (0.39 0.02 0.02) = 38.211% kept HN ALA 81 - HB2 LYS+ 58 12.84 +/- 0.48 57.564% * 14.4287% (0.16 0.02 0.02) = 32.515% kept HN LYS+ 20 - HB2 LYS+ 58 16.09 +/- 0.41 14.932% * 50.0823% (0.56 0.02 0.02) = 29.275% kept Distance limit 4.40 A violated in 20 structures by 7.30 A, eliminated. Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 8.57, residual support = 90.4: HN GLY 59 - HB2 LYS+ 58 3.84 +/- 0.12 99.725% * 99.9007% (0.65 8.57 90.40) = 100.000% kept HE22 GLN 56 - HB2 LYS+ 58 11.00 +/- 1.40 0.275% * 0.0993% (0.28 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 10.0, residual support = 255.3: O HN LYS+ 58 - HA LYS+ 58 2.91 +/- 0.01 99.993% * 99.9317% (0.70 10.00 255.30) = 100.000% kept HN THR 10 - HA LYS+ 58 14.52 +/- 0.54 0.007% * 0.0683% (0.24 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.37, support = 9.48, residual support = 90.4: O HN GLY 59 - HA LYS+ 58 3.42 +/- 0.01 99.355% * 99.7573% (0.37 9.48 90.40) = 99.998% kept HE22 GLN 56 - HA LYS+ 58 8.72 +/- 1.48 0.645% * 0.2427% (0.43 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 4.67, residual support = 24.6: O HN GLY 59 - HA1 GLY 59 2.95 +/- 0.01 99.978% * 99.5089% (0.50 4.67 24.58) = 100.000% kept HE22 GLN 56 - HA1 GLY 59 12.45 +/- 1.30 0.022% * 0.4911% (0.57 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 3.89, residual support = 27.8: O HN GLU- 60 - HA1 GLY 59 2.73 +/- 0.10 99.991% * 98.9350% (0.94 3.89 27.80) = 100.000% kept HN LEU 68 - HA1 GLY 59 15.26 +/- 0.38 0.003% * 0.5070% (0.94 0.02 0.02) = 0.000% HN ASN 12 - HA1 GLY 59 15.91 +/- 0.55 0.003% * 0.4690% (0.87 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 59 15.93 +/- 0.99 0.003% * 0.0890% (0.17 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 5.15, residual support = 24.6: O HN GLY 59 - HA2 GLY 59 2.45 +/- 0.06 99.991% * 99.8349% (0.74 5.15 24.58) = 100.000% kept HE22 GLN 56 - HA2 GLY 59 11.93 +/- 1.13 0.009% * 0.1651% (0.32 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 4.17, residual support = 27.8: O HN GLU- 60 - HA2 GLY 59 2.52 +/- 0.09 99.993% * 99.0057% (0.93 4.17 27.80) = 100.000% kept HN ASN 12 - HA2 GLY 59 14.73 +/- 0.67 0.003% * 0.4379% (0.86 0.02 0.02) = 0.000% HN LEU 68 - HA2 GLY 59 16.40 +/- 0.30 0.001% * 0.4733% (0.93 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 59 14.45 +/- 1.04 0.003% * 0.0831% (0.16 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 4.43, residual support = 47.9: QB GLU- 60 - HA2 GLY 59 4.06 +/- 0.04 78.978% * 23.3762% (0.53 3.39 27.80) = 65.292% kept HB2 LYS+ 58 - HA2 GLY 59 5.44 +/- 0.08 13.596% * 68.4315% (0.78 6.73 90.40) = 32.904% kept HB2 LEU 50 - HA2 GLY 59 6.13 +/- 0.37 7.150% * 7.1271% (0.53 1.03 14.35) = 1.802% HB VAL 82 - HA2 GLY 59 12.42 +/- 1.43 0.128% * 0.2430% (0.93 0.02 0.02) = 0.001% QB LYS+ 32 - HA2 GLY 59 12.70 +/- 0.44 0.087% * 0.2430% (0.93 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA2 GLY 59 15.38 +/- 0.79 0.028% * 0.1092% (0.42 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 59 19.71 +/- 1.55 0.007% * 0.2435% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 59 18.05 +/- 0.43 0.010% * 0.1281% (0.49 0.02 0.02) = 0.000% HB VAL 39 - HA2 GLY 59 18.11 +/- 0.64 0.010% * 0.0376% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HA2 GLY 59 20.88 +/- 1.52 0.005% * 0.0607% (0.23 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 5.6, residual support = 144.9: T HG LEU 57 - HA2 GLY 59 2.85 +/- 0.26 99.808% * 98.9406% (0.88 5.60 144.89) = 100.000% kept QG2 THR 10 - HA2 GLY 59 11.29 +/- 0.76 0.037% * 0.3509% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HA2 GLY 59 8.92 +/- 0.34 0.137% * 0.0505% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA2 GLY 59 15.56 +/- 1.30 0.005% * 0.3604% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HA2 GLY 59 14.33 +/- 0.95 0.009% * 0.0505% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA2 GLY 59 20.29 +/- 0.50 0.001% * 0.1965% (0.49 0.02 0.02) = 0.000% QG1 VAL 97 - HA2 GLY 59 18.66 +/- 1.70 0.004% * 0.0505% (0.13 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 5.38, residual support = 144.9: T QD1 LEU 57 - HA2 GLY 59 3.22 +/- 0.31 99.164% * 98.3999% (0.86 5.38 144.89) = 99.997% kept QD1 ILE 79 - HA2 GLY 59 7.95 +/- 0.52 0.496% * 0.3656% (0.86 0.02 0.02) = 0.002% QG1 VAL 82 - HA2 GLY 59 9.63 +/- 0.98 0.192% * 0.3656% (0.86 0.02 0.02) = 0.001% QG2 VAL 73 - HA2 GLY 59 10.69 +/- 0.31 0.083% * 0.3746% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 59 11.29 +/- 0.76 0.064% * 0.1288% (0.30 0.02 0.02) = 0.000% QG2 VAL 4 - HA2 GLY 59 19.99 +/- 0.27 0.002% * 0.3656% (0.86 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 7.08, residual support = 144.9: T QD2 LEU 57 - HA2 GLY 59 2.81 +/- 0.30 100.000% *100.0000% (0.88 7.08 144.89) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.71, support = 4.93, residual support = 70.9: T HB2 LYS+ 58 - HA1 GLY 59 4.55 +/- 0.09 43.908% * 63.4145% (0.79 5.62 90.40) = 69.565% kept QB GLU- 60 - HA1 GLY 59 4.63 +/- 0.07 39.632% * 27.5040% (0.53 3.60 27.80) = 27.233% kept HB2 LEU 50 - HA1 GLY 59 5.46 +/- 0.42 16.215% * 7.9007% (0.53 1.03 14.35) = 3.201% kept QB LYS+ 32 - HA1 GLY 59 12.75 +/- 0.38 0.092% * 0.2694% (0.94 0.02 0.02) = 0.001% HB VAL 82 - HA1 GLY 59 13.52 +/- 1.37 0.080% * 0.2694% (0.94 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA1 GLY 59 15.17 +/- 0.80 0.034% * 0.1210% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA1 GLY 59 16.63 +/- 0.53 0.018% * 0.1420% (0.50 0.02 0.02) = 0.000% HG3 PRO 17 - HA1 GLY 59 20.46 +/- 1.50 0.006% * 0.2700% (0.94 0.02 0.02) = 0.000% QB GLU- 98 - HA1 GLY 59 20.42 +/- 1.57 0.006% * 0.0673% (0.24 0.02 0.02) = 0.000% HB VAL 39 - HA1 GLY 59 18.79 +/- 0.55 0.009% * 0.0417% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.892, support = 5.22, residual support = 144.9: T HG LEU 57 - HA1 GLY 59 4.17 +/- 0.29 97.533% * 98.8643% (0.89 5.22 144.89) = 99.998% kept QG1 VAL 73 - HA1 GLY 59 8.13 +/- 0.40 2.103% * 0.0542% (0.13 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 59 12.12 +/- 0.67 0.195% * 0.3761% (0.89 0.02 0.02) = 0.001% T HG3 ARG+ 74 - HA1 GLY 59 14.34 +/- 1.39 0.074% * 0.3864% (0.91 0.02 0.02) = 0.000% QG1 VAL 39 - HA1 GLY 59 14.89 +/- 0.85 0.058% * 0.0542% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA1 GLY 59 20.41 +/- 0.42 0.008% * 0.2106% (0.50 0.02 0.02) = 0.000% QG1 VAL 97 - HA1 GLY 59 18.22 +/- 1.53 0.029% * 0.0542% (0.13 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 1 structures by 0.03 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 4.91, residual support = 144.8: T QD1 LEU 57 - HA1 GLY 59 4.67 +/- 0.39 92.836% * 98.2482% (0.87 4.91 144.89) = 99.969% kept QD1 ILE 79 - HA1 GLY 59 7.75 +/- 0.49 4.967% * 0.4002% (0.87 0.02 0.02) = 0.022% QG2 VAL 73 - HA1 GLY 59 10.05 +/- 0.36 1.032% * 0.4101% (0.89 0.02 0.02) = 0.005% QG1 VAL 82 - HA1 GLY 59 10.65 +/- 0.89 0.810% * 0.4002% (0.87 0.02 0.02) = 0.004% QG2 THR 10 - HA1 GLY 59 12.12 +/- 0.67 0.336% * 0.1410% (0.31 0.02 0.02) = 0.001% QG2 VAL 4 - HA1 GLY 59 19.26 +/- 0.34 0.020% * 0.4002% (0.87 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 6.55, residual support = 144.9: T QD2 LEU 57 - HA1 GLY 59 3.85 +/- 0.15 100.000% *100.0000% (0.89 6.55 144.89) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 4.87, residual support = 19.0: QG2 THR 62 - HG3 GLU- 60 2.16 +/- 0.20 99.982% * 98.5435% (0.50 4.87 19.00) = 100.000% kept T QG2 THR 10 - HG3 GLU- 60 10.99 +/- 0.63 0.008% * 0.4130% (0.51 0.02 0.02) = 0.000% QG1 VAL 43 - HG3 GLU- 60 10.86 +/- 1.24 0.009% * 0.2999% (0.37 0.02 0.02) = 0.000% QG1 VAL 38 - HG3 GLU- 60 14.26 +/- 0.52 0.002% * 0.3450% (0.43 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 60 32.63 +/- 4.73 0.000% * 0.3986% (0.50 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 3.66, residual support = 19.0: QG2 THR 62 - HG2 GLU- 60 3.42 +/- 0.38 99.635% * 98.4129% (0.56 3.66 19.00) = 99.998% kept QG2 THR 10 - HG2 GLU- 60 10.00 +/- 0.74 0.217% * 0.5483% (0.57 0.02 0.02) = 0.001% QG1 VAL 43 - HG2 GLU- 60 11.17 +/- 1.37 0.122% * 0.2669% (0.28 0.02 0.02) = 0.000% QG1 VAL 38 - HG2 GLU- 60 14.02 +/- 0.66 0.026% * 0.3326% (0.35 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 60 33.48 +/- 5.01 0.000% * 0.4391% (0.46 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.365, support = 2.22, residual support = 6.15: HB3 GLN 49 - HG2 GLU- 60 5.28 +/- 0.77 20.625% * 83.9499% (0.44 2.66 7.91) = 77.072% kept HG2 ARG+ 47 - HG2 GLU- 60 4.16 +/- 0.93 63.048% * 6.9066% (0.13 0.75 0.25) = 19.383% kept HB2 ARG+ 47 - HG2 GLU- 60 5.54 +/- 0.75 14.692% * 5.3871% (0.09 0.84 0.25) = 3.523% kept HB2 LEU 57 - HG2 GLU- 60 9.33 +/- 0.99 0.568% * 0.2822% (0.20 0.02 5.10) = 0.007% HB3 LYS+ 58 - HG2 GLU- 60 9.24 +/- 0.44 0.478% * 0.2571% (0.18 0.02 0.64) = 0.005% QD LYS+ 66 - HG2 GLU- 60 11.24 +/- 0.72 0.180% * 0.6624% (0.46 0.02 0.02) = 0.005% QD LYS+ 58 - HG2 GLU- 60 10.07 +/- 0.32 0.275% * 0.1637% (0.11 0.02 0.64) = 0.002% HB VAL 73 - HG2 GLU- 60 12.57 +/- 0.52 0.078% * 0.4352% (0.30 0.02 0.02) = 0.002% HD3 LYS+ 33 - HG2 GLU- 60 16.40 +/- 1.07 0.017% * 0.4027% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLU- 60 16.14 +/- 0.90 0.018% * 0.2822% (0.20 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLU- 60 19.47 +/- 0.65 0.005% * 0.8109% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLU- 60 16.34 +/- 0.72 0.016% * 0.2300% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLU- 60 55.14 +/- 9.34 0.000% * 0.2300% (0.16 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.839, support = 0.019, residual support = 0.511: T HB3 LYS+ 58 - QB GLU- 60 8.10 +/- 0.15 43.494% * 14.4986% (0.96 0.02 0.64) = 59.960% kept HG2 LYS+ 58 - QB GLU- 60 9.61 +/- 0.11 15.583% * 13.1777% (0.87 0.02 0.64) = 19.525% kept QB ALA 65 - QB GLU- 60 10.40 +/- 0.17 9.809% * 5.5147% (0.36 0.02 0.02) = 5.143% kept T HG3 LYS+ 66 - QB GLU- 60 12.31 +/- 0.31 3.576% * 11.2293% (0.74 0.02 0.02) = 3.818% kept QB ALA 13 - QB GLU- 60 12.97 +/- 0.42 2.598% * 14.1803% (0.94 0.02 0.02) = 3.503% kept HG2 ARG+ 78 - QB GLU- 60 12.19 +/- 1.05 4.285% * 7.7306% (0.51 0.02 0.02) = 3.150% kept T QG2 THR 10 - QB GLU- 60 10.18 +/- 0.57 11.299% * 2.0852% (0.14 0.02 0.02) = 2.240% HG13 ILE 9 - QB GLU- 60 14.31 +/- 0.71 1.499% * 9.5054% (0.63 0.02 0.02) = 1.354% QB ALA 65 - QB GLU- 101 12.77 +/- 2.61 6.910% * 1.5625% (0.10 0.02 0.02) = 1.027% T HG3 LYS+ 66 - QB GLU- 101 19.76 +/- 4.03 0.531% * 3.1817% (0.21 0.02 0.02) = 0.161% QB ALA 13 - QB GLU- 101 21.76 +/- 3.09 0.179% * 4.0178% (0.27 0.02 0.02) = 0.068% HG13 ILE 9 - QB GLU- 101 23.95 +/- 2.95 0.085% * 2.6932% (0.18 0.02 0.02) = 0.022% T HB3 LYS+ 58 - QB GLU- 101 28.03 +/- 2.51 0.028% * 4.1080% (0.27 0.02 0.02) = 0.011% HG2 LYS+ 58 - QB GLU- 101 29.75 +/- 2.69 0.020% * 3.7337% (0.25 0.02 0.02) = 0.007% HG2 ARG+ 78 - QB GLU- 101 28.32 +/- 2.78 0.027% * 2.1904% (0.14 0.02 0.02) = 0.006% T QG2 THR 10 - QB GLU- 101 23.78 +/- 2.10 0.076% * 0.5908% (0.04 0.02 0.02) = 0.004% Distance limit 3.03 A violated in 20 structures by 4.29 A, eliminated. Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 3.63, residual support = 19.0: QG2 THR 62 - QB GLU- 60 2.53 +/- 0.17 99.941% * 97.8066% (0.95 3.63 19.00) = 100.000% kept T QG2 THR 10 - QB GLU- 60 10.18 +/- 0.57 0.025% * 0.5494% (0.97 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 60 11.52 +/- 1.12 0.015% * 0.2675% (0.47 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 60 14.25 +/- 0.52 0.003% * 0.3333% (0.59 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 101 13.62 +/- 1.29 0.006% * 0.1247% (0.22 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 101 13.50 +/- 2.71 0.008% * 0.0758% (0.13 0.02 0.02) = 0.000% QG2 THR 62 - QB GLU- 101 17.47 +/- 1.61 0.001% * 0.1526% (0.27 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 101 19.17 +/- 2.67 0.001% * 0.0944% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 60 30.63 +/- 4.31 0.000% * 0.4400% (0.78 0.02 0.02) = 0.000% T QG2 THR 10 - QB GLU- 101 23.78 +/- 2.10 0.000% * 0.1557% (0.27 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 22 chemical-shift based assignments, quality = 0.728, support = 0.0185, residual support = 0.0185: QD1 LEU 50 - QB GLU- 60 7.79 +/- 0.30 38.500% * 11.9111% (0.89 0.02 0.02) = 59.837% kept QG1 VAL 84 - QB GLU- 60 8.20 +/- 0.41 28.840% * 3.2174% (0.24 0.02 0.02) = 12.108% kept T QG2 THR 10 - QB GLU- 60 10.18 +/- 0.57 7.858% * 10.1549% (0.76 0.02 0.02) = 10.413% kept QD1 LEU 7 - QB GLU- 60 11.45 +/- 0.71 4.066% * 12.9031% (0.97 0.02 0.02) = 6.846% kept QD1 LEU 68 - QB GLU- 60 11.68 +/- 0.31 3.361% * 7.3052% (0.55 0.02 0.02) = 3.204% kept QD1 ILE 9 - QB GLU- 60 11.43 +/- 0.55 3.939% * 3.9825% (0.30 0.02 0.02) = 2.047% T QG2 VAL 39 - QB GLU- 60 11.31 +/- 0.53 4.207% * 2.5535% (0.19 0.02 0.02) = 1.402% QG2 VAL 38 - QB GLU- 60 13.16 +/- 0.53 1.655% * 5.3046% (0.40 0.02 0.02) = 1.146% QG2 ILE 9 - QB GLU- 60 11.93 +/- 0.50 2.988% * 2.8727% (0.22 0.02 0.02) = 1.120% QD2 LEU 37 - QB GLU- 60 14.48 +/- 0.80 0.968% * 8.3471% (0.63 0.02 0.02) = 1.055% QD2 LEU 37 - QB GLU- 101 16.07 +/- 2.88 0.906% * 2.3651% (0.18 0.02 0.02) = 0.280% QD1 LEU 68 - QB GLU- 101 17.89 +/- 3.38 0.564% * 2.0698% (0.16 0.02 0.02) = 0.152% QG1 VAL 84 - QB GLU- 101 16.55 +/- 3.16 1.017% * 0.9116% (0.07 0.02 0.02) = 0.121% QD1 LEU 7 - QB GLU- 101 20.00 +/- 2.85 0.208% * 3.6560% (0.27 0.02 0.02) = 0.099% QD1 LEU 50 - QB GLU- 101 21.76 +/- 2.47 0.109% * 3.3749% (0.25 0.02 0.02) = 0.048% QG2 VAL 38 - QB GLU- 101 20.20 +/- 2.55 0.160% * 1.5030% (0.11 0.02 0.02) = 0.031% T QG2 VAL 39 - QB GLU- 101 18.90 +/- 2.88 0.290% * 0.7235% (0.05 0.02 0.02) = 0.027% QD1 ILE 9 - QB GLU- 101 20.15 +/- 2.30 0.160% * 1.1284% (0.08 0.02 0.02) = 0.024% T QG2 THR 10 - QB GLU- 101 23.78 +/- 2.10 0.052% * 2.8773% (0.22 0.02 0.02) = 0.020% QG2 ILE 9 - QB GLU- 101 20.57 +/- 2.32 0.136% * 0.8139% (0.06 0.02 0.02) = 0.014% QG1 VAL 114 - QB GLU- 101 30.13 +/- 2.28 0.014% * 2.6548% (0.20 0.02 0.02) = 0.005% QG1 VAL 114 - QB GLU- 60 45.06 +/- 6.57 0.002% * 9.3696% (0.70 0.02 0.02) = 0.002% Distance limit 3.72 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.42, residual support = 75.8: O T HA GLU- 60 - QB GLU- 60 2.47 +/- 0.05 99.990% * 99.7420% (0.96 4.42 75.84) = 100.000% kept HA ASP- 83 - QB GLU- 60 11.68 +/- 0.51 0.009% * 0.1014% (0.22 0.02 0.02) = 0.000% T HA GLU- 60 - QB GLU- 101 23.72 +/- 2.03 0.000% * 0.1279% (0.27 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 21.64 +/- 3.69 0.000% * 0.0287% (0.06 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 4.92, residual support = 75.8: HN GLU- 60 - HG3 GLU- 60 4.50 +/- 0.09 99.622% * 98.9805% (0.37 4.92 75.84) = 99.998% kept HN ASN 12 - HG3 GLU- 60 12.40 +/- 0.46 0.236% * 0.5110% (0.47 0.02 0.02) = 0.001% HN LEU 68 - HG3 GLU- 60 14.05 +/- 0.56 0.109% * 0.4231% (0.39 0.02 0.02) = 0.000% HN TYR 22 - HG3 GLU- 60 17.23 +/- 0.59 0.032% * 0.0854% (0.08 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.08 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 7.67, residual support = 36.9: HN LEU 61 - HG3 GLU- 60 2.89 +/- 0.42 99.678% * 99.2132% (0.51 7.67 36.93) = 99.999% kept HN VAL 82 - HG3 GLU- 60 8.08 +/- 0.54 0.293% * 0.2244% (0.45 0.02 0.02) = 0.001% HN LEU 57 - HG3 GLU- 60 12.12 +/- 0.52 0.028% * 0.2244% (0.45 0.02 5.10) = 0.000% HN GLU- 19 - HG3 GLU- 60 19.85 +/- 0.56 0.001% * 0.0798% (0.16 0.02 0.02) = 0.000% HN MET 1 - HG3 GLU- 60 26.36 +/- 2.17 0.000% * 0.2581% (0.51 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 1.8, residual support = 13.3: HN ILE 48 - HG3 GLU- 60 3.59 +/- 0.40 98.846% * 99.4518% (0.23 1.80 13.26) = 99.994% kept HN ARG+ 47 - HG3 GLU- 60 7.64 +/- 0.43 1.154% * 0.5482% (0.11 0.02 0.25) = 0.006% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.143, support = 3.66, residual support = 19.0: HN THR 62 - HG3 GLU- 60 3.91 +/- 0.50 99.969% * 96.5339% (0.14 3.66 19.00) = 99.999% kept HN MET 18 - HG3 GLU- 60 17.03 +/- 0.59 0.018% * 1.5851% (0.43 0.02 0.02) = 0.000% HN TYR 5 - HG3 GLU- 60 17.86 +/- 0.58 0.013% * 1.8810% (0.51 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 5.07, residual support = 75.8: HN GLU- 60 - HG2 GLU- 60 4.42 +/- 0.13 99.511% * 99.0085% (0.42 5.07 75.84) = 99.998% kept HN ASN 12 - HG2 GLU- 60 11.25 +/- 0.64 0.393% * 0.4970% (0.53 0.02 0.02) = 0.002% HN LEU 68 - HG2 GLU- 60 15.01 +/- 0.58 0.068% * 0.4114% (0.44 0.02 0.02) = 0.000% HN TYR 22 - HG2 GLU- 60 17.47 +/- 0.69 0.027% * 0.0831% (0.09 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.68, residual support = 36.9: HN LEU 61 - HG2 GLU- 60 3.69 +/- 0.30 97.639% * 99.0165% (0.53 6.68 36.93) = 99.995% kept HN VAL 82 - HG2 GLU- 60 7.32 +/- 0.77 2.193% * 0.2079% (0.37 0.02 0.02) = 0.005% HN LEU 57 - HG2 GLU- 60 11.07 +/- 0.91 0.162% * 0.3185% (0.57 0.02 5.10) = 0.001% HN GLU- 19 - HG2 GLU- 60 19.30 +/- 0.71 0.005% * 0.1690% (0.30 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 60 27.14 +/- 2.05 0.001% * 0.2882% (0.51 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 3.64, residual support = 13.3: HN ILE 48 - HG2 GLU- 60 3.55 +/- 0.57 100.000% *100.0000% (0.53 3.64 13.26) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.97, support = 6.54, residual support = 36.9: HN LEU 61 - QB GLU- 60 3.77 +/- 0.06 98.717% * 98.7361% (0.97 6.54 36.93) = 99.997% kept HN VAL 82 - QB GLU- 60 8.56 +/- 0.75 0.849% * 0.2619% (0.84 0.02 0.02) = 0.002% HN LEU 57 - QB GLU- 60 9.46 +/- 0.36 0.411% * 0.2619% (0.84 0.02 5.10) = 0.001% HN MET 1 - QB GLU- 101 23.89 +/- 6.53 0.009% * 0.0854% (0.27 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 60 19.03 +/- 0.43 0.006% * 0.0932% (0.30 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 60 25.11 +/- 1.75 0.001% * 0.3012% (0.97 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 101 22.28 +/- 2.06 0.003% * 0.0855% (0.27 0.02 0.02) = 0.000% HN VAL 82 - QB GLU- 101 22.60 +/- 2.78 0.003% * 0.0742% (0.24 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 101 31.67 +/- 2.23 0.000% * 0.0742% (0.24 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 101 28.46 +/- 3.37 0.001% * 0.0264% (0.08 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.06 A, kept. Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 5.14, residual support = 25.0: QD1 LEU 28 - HB2 LEU 61 2.02 +/- 0.34 100.000% *100.0000% (0.51 5.14 24.98) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.34, residual support = 25.0: QD1 LEU 28 - HB3 LEU 61 1.90 +/- 0.27 100.000% *100.0000% (0.51 3.34 24.98) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 6.0, residual support = 200.9: O HG LEU 61 - HB3 LEU 61 2.51 +/- 0.27 99.282% * 98.3720% (0.51 6.00 200.89) = 99.998% kept HG2 LYS+ 66 - HB3 LEU 61 5.93 +/- 0.29 0.638% * 0.2529% (0.39 0.02 0.02) = 0.002% HB3 LYS+ 58 - HB3 LEU 61 9.49 +/- 0.37 0.043% * 0.2103% (0.33 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 61 11.20 +/- 0.54 0.016% * 0.2140% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 61 12.27 +/- 0.27 0.009% * 0.3301% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LEU 61 16.51 +/- 0.86 0.002% * 0.3280% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 61 12.59 +/- 1.10 0.009% * 0.0579% (0.09 0.02 0.02) = 0.000% QD LYS+ 21 - HB3 LEU 61 16.62 +/- 0.63 0.001% * 0.0737% (0.11 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 62.59 +/- 9.84 0.000% * 0.1611% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.0, residual support = 200.9: O HG LEU 61 - HB2 LEU 61 2.48 +/- 0.07 99.649% * 98.1887% (0.45 6.00 200.89) = 99.999% kept HG2 LYS+ 66 - HB2 LEU 61 7.47 +/- 0.37 0.143% * 0.1985% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 9.10 +/- 0.39 0.042% * 0.2267% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 61 8.08 +/- 0.75 0.098% * 0.0661% (0.09 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 61 9.14 +/- 0.94 0.047% * 0.0747% (0.10 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 LEU 61 12.41 +/- 0.51 0.007% * 0.3273% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 LEU 61 13.37 +/- 0.34 0.004% * 0.3570% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 61 11.98 +/- 1.04 0.009% * 0.1287% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HB2 LEU 61 15.72 +/- 0.78 0.002% * 0.3273% (0.45 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LEU 61 62.67 +/- 9.81 0.000% * 0.1049% (0.14 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 6.0, residual support = 200.9: O T HA LEU 61 - HB2 LEU 61 3.02 +/- 0.00 99.371% * 98.8063% (0.50 6.00 200.89) = 99.998% kept HA ARG+ 47 - HB2 LEU 61 7.28 +/- 0.44 0.552% * 0.3383% (0.51 0.02 0.02) = 0.002% HA SER 67 - HB2 LEU 61 10.11 +/- 0.31 0.072% * 0.3294% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB2 LEU 61 17.58 +/- 0.69 0.003% * 0.2478% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 20.35 +/- 0.89 0.001% * 0.1932% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB2 LEU 61 18.61 +/- 0.33 0.002% * 0.0851% (0.13 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 6.0, residual support = 200.9: O T HA LEU 61 - HB3 LEU 61 2.49 +/- 0.05 99.901% * 98.8063% (0.50 6.00 200.89) = 100.000% kept HA ARG+ 47 - HB3 LEU 61 8.88 +/- 0.45 0.053% * 0.3383% (0.51 0.02 0.02) = 0.000% HA SER 67 - HB3 LEU 61 9.00 +/- 0.24 0.046% * 0.3294% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB3 LEU 61 18.96 +/- 0.69 0.001% * 0.2478% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 21.97 +/- 0.92 0.000% * 0.1932% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 19.84 +/- 0.36 0.000% * 0.0851% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 5.31, residual support = 200.9: T HA LEU 61 - QD1 LEU 61 2.56 +/- 0.77 98.785% * 98.2729% (0.75 5.31 200.89) = 99.995% kept T HA ARG+ 47 - QD1 LEU 61 8.41 +/- 0.98 0.717% * 0.4458% (0.91 0.02 0.02) = 0.003% HA SER 67 - QD1 LEU 61 7.87 +/- 0.62 0.467% * 0.3699% (0.75 0.02 0.02) = 0.002% HA PRO 17 - QD1 LEU 61 14.89 +/- 1.01 0.013% * 0.4264% (0.87 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 61 17.68 +/- 1.45 0.005% * 0.3699% (0.75 0.02 0.02) = 0.000% HA THR 42 - QD1 LEU 61 15.27 +/- 1.28 0.014% * 0.1152% (0.23 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 7.96, residual support = 200.9: O HN LEU 61 - HB2 LEU 61 2.41 +/- 0.07 99.971% * 99.0614% (0.39 7.96 200.89) = 100.000% kept HN VAL 82 - HB2 LEU 61 9.71 +/- 0.50 0.025% * 0.1461% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HB2 LEU 61 13.54 +/- 0.39 0.003% * 0.3194% (0.51 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 61 18.55 +/- 0.39 0.000% * 0.2366% (0.37 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 61 22.19 +/- 1.97 0.000% * 0.2366% (0.37 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 7.96, residual support = 200.9: O HN LEU 61 - HB3 LEU 61 3.53 +/- 0.01 99.880% * 99.2028% (0.50 7.96 200.89) = 100.000% kept HN VAL 82 - HB3 LEU 61 11.43 +/- 0.50 0.091% * 0.1876% (0.37 0.02 0.02) = 0.000% HN LEU 57 - HB3 LEU 61 14.35 +/- 0.34 0.023% * 0.2494% (0.50 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 61 21.48 +/- 1.89 0.002% * 0.2444% (0.49 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 61 19.64 +/- 0.40 0.003% * 0.1158% (0.23 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 7.24, residual support = 200.9: HN LEU 61 - QD1 LEU 61 3.28 +/- 0.47 99.680% * 98.9697% (0.72 7.24 200.89) = 99.999% kept HN LEU 57 - QD1 LEU 61 10.35 +/- 0.44 0.115% * 0.3506% (0.92 0.02 0.02) = 0.000% HN VAL 82 - QD1 LEU 61 9.93 +/- 1.21 0.185% * 0.1603% (0.42 0.02 0.02) = 0.000% HN GLU- 19 - QD1 LEU 61 15.54 +/- 1.20 0.013% * 0.2597% (0.68 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 61 17.63 +/- 1.68 0.006% * 0.2597% (0.68 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 2.95, residual support = 7.02: HN LEU 50 - QD1 LEU 61 4.49 +/- 0.46 99.384% * 93.7676% (0.42 2.95 7.02) = 99.995% kept HN THR 11 - QD1 LEU 61 13.47 +/- 1.14 0.155% * 1.1354% (0.75 0.02 0.02) = 0.002% HN VAL 4 - QD1 LEU 61 13.76 +/- 0.63 0.144% * 0.9740% (0.65 0.02 0.02) = 0.002% HN GLU- 3 - QD1 LEU 61 14.90 +/- 0.62 0.088% * 0.5322% (0.35 0.02 0.02) = 0.001% HN ASN 88 - QD1 LEU 61 15.97 +/- 1.47 0.061% * 0.6902% (0.46 0.02 0.02) = 0.000% HN ASP- 83 - QD1 LEU 61 13.57 +/- 1.19 0.144% * 0.2806% (0.19 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 61 26.19 +/- 3.04 0.004% * 1.3685% (0.91 0.02 0.02) = 0.000% HN GLU- 101 - QD1 LEU 61 20.49 +/- 2.27 0.017% * 0.2806% (0.19 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 61 28.70 +/- 3.59 0.003% * 0.6902% (0.46 0.02 0.02) = 0.000% HN ASP- 112 - QD1 LEU 61 43.50 +/- 7.24 0.000% * 0.2806% (0.19 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 7.96, residual support = 200.9: HN LEU 61 - HG LEU 61 3.46 +/- 0.59 99.812% * 99.2027% (0.96 7.96 200.89) = 100.000% kept HN VAL 82 - HG LEU 61 10.89 +/- 0.61 0.133% * 0.1876% (0.72 0.02 0.02) = 0.000% HN LEU 57 - HG LEU 61 12.87 +/- 0.97 0.044% * 0.2494% (0.96 0.02 0.02) = 0.000% HN MET 1 - HG LEU 61 20.78 +/- 2.09 0.004% * 0.2444% (0.94 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 61 17.76 +/- 0.31 0.007% * 0.1159% (0.44 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 8.29, residual support = 200.9: HN LEU 61 - QD2 LEU 61 2.15 +/- 0.54 99.940% * 99.2345% (0.97 8.29 200.89) = 100.000% kept HN LEU 57 - QD2 LEU 61 9.38 +/- 0.43 0.030% * 0.2394% (0.97 0.02 0.02) = 0.000% HN VAL 82 - QD2 LEU 61 8.69 +/- 1.09 0.028% * 0.1801% (0.73 0.02 0.02) = 0.000% HN GLU- 19 - QD2 LEU 61 14.85 +/- 0.73 0.002% * 0.1112% (0.45 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 61 18.38 +/- 1.61 0.001% * 0.2347% (0.95 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2330 (8.09, 0.81, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 0.02, residual support = 0.239: HN LEU 71 - QD2 LEU 61 6.63 +/- 0.73 72.367% * 23.3653% (0.95 0.02 0.27) = 87.138% kept HN ASP- 30 - QD2 LEU 61 9.19 +/- 0.63 11.909% * 12.0228% (0.49 0.02 0.02) = 7.378% kept HN ASP- 54 - QD2 LEU 61 11.75 +/- 0.30 2.635% * 20.6312% (0.84 0.02 0.02) = 2.802% kept HN GLU- 8 - QD2 LEU 61 9.21 +/- 0.68 12.839% * 3.8111% (0.15 0.02 0.02) = 2.522% kept HN THR 2 - QD2 LEU 61 17.49 +/- 1.04 0.236% * 12.0228% (0.49 0.02 0.02) = 0.146% HN THR 106 - QD2 LEU 61 31.05 +/- 4.14 0.015% * 18.8765% (0.76 0.02 0.02) = 0.014% HN LYS+ 119 - QD2 LEU 61 59.28 +/- 9.83 0.000% * 9.2702% (0.38 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.84, residual support = 62.2: HN THR 62 - QD2 LEU 61 3.92 +/- 0.23 98.029% * 99.8689% (0.95 7.84 62.22) = 99.997% kept HN ARG+ 78 - QD2 LEU 61 7.53 +/- 0.44 1.971% * 0.1311% (0.49 0.02 0.02) = 0.003% Distance limit 4.16 A violated in 0 structures by 0.03 A, kept. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.95, residual support = 19.2: T QD1 LEU 28 - HA THR 62 2.87 +/- 0.42 100.000% *100.0000% (0.48 2.95 19.21) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 47.0: O HN THR 62 - HB THR 62 3.98 +/- 0.02 99.981% * 99.7174% (0.84 5.47 47.03) = 100.000% kept HN ARG+ 78 - HB THR 62 16.65 +/- 0.31 0.019% * 0.2826% (0.65 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 6.2, residual support = 47.0: O HN THR 62 - HA THR 62 2.24 +/- 0.00 99.999% * 99.7509% (0.82 6.20 47.03) = 100.000% kept HN ARG+ 78 - HA THR 62 15.33 +/- 0.43 0.001% * 0.2491% (0.64 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2335 (7.25, 4.27, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 3.56, residual support = 28.6: HN ASP- 63 - HB THR 62 4.58 +/- 0.03 38.671% * 97.8456% (0.45 3.58 28.77) = 99.445% kept QE PHE 91 - HB THR 62 4.85 +/- 2.77 60.901% * 0.3386% (0.28 0.02 0.02) = 0.542% HN MET 46 - HB THR 62 9.31 +/- 1.02 0.425% * 1.1752% (0.97 0.02 0.02) = 0.013% QD PHE 16 - HB THR 62 21.84 +/- 1.03 0.003% * 0.6407% (0.53 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 6.86, residual support = 101.3: QB ASN 29 - HA2 GLY 64 3.25 +/- 0.53 99.495% * 97.8492% (0.69 6.86 101.34) = 99.998% kept HB3 ASP- 93 - HA2 GLY 64 8.39 +/- 1.27 0.406% * 0.3530% (0.86 0.02 0.02) = 0.001% HB3 TYR 5 - HA2 GLY 64 13.38 +/- 0.86 0.044% * 0.3117% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 64 14.53 +/- 2.10 0.027% * 0.2988% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - HA2 GLY 64 15.68 +/- 0.34 0.012% * 0.3658% (0.89 0.02 0.02) = 0.000% HB3 ASP- 75 - HA2 GLY 64 17.96 +/- 1.07 0.007% * 0.3698% (0.90 0.02 0.02) = 0.000% HB3 ASP- 6 - HA2 GLY 64 19.17 +/- 0.75 0.004% * 0.3117% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA2 GLY 64 18.35 +/- 0.49 0.005% * 0.1400% (0.34 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.85, residual support = 166.7: T HB2 LEU 28 - HA2 GLY 64 3.01 +/- 1.13 96.142% * 99.3429% (0.86 7.85 166.72) = 99.997% kept HB2 LEU 31 - HA2 GLY 64 6.29 +/- 0.55 3.233% * 0.0596% (0.20 0.02 0.02) = 0.002% HB VAL 43 - HA2 GLY 64 9.84 +/- 0.87 0.484% * 0.1731% (0.59 0.02 0.02) = 0.001% HB2 LYS+ 34 - HA2 GLY 64 11.59 +/- 0.46 0.115% * 0.0468% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA2 GLY 64 15.34 +/- 0.25 0.021% * 0.0596% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA2 GLY 64 22.64 +/- 0.96 0.002% * 0.2651% (0.90 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 21.56 +/- 0.34 0.002% * 0.0529% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 7 structures by 0.22 A, kept. Peak 2338 (1.34, 3.53, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.89, support = 7.85, residual support = 166.7: HB3 LEU 28 - HA2 GLY 64 3.35 +/- 0.57 99.723% * 98.2976% (0.89 7.85 166.72) = 99.999% kept HB3 LEU 35 - HA2 GLY 64 11.28 +/- 0.54 0.101% * 0.2291% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA2 GLY 64 12.00 +/- 1.00 0.077% * 0.1855% (0.66 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA2 GLY 64 15.63 +/- 0.65 0.015% * 0.2504% (0.89 0.02 0.02) = 0.000% HB3 LEU 7 - HA2 GLY 64 14.09 +/- 0.60 0.028% * 0.1243% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA2 GLY 64 14.97 +/- 0.33 0.018% * 0.1534% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA2 GLY 64 15.79 +/- 0.57 0.014% * 0.1243% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA2 GLY 64 16.71 +/- 0.47 0.009% * 0.1446% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 15.52 +/- 0.29 0.015% * 0.0761% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HA2 GLY 64 35.21 +/- 5.07 0.000% * 0.1855% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA2 GLY 64 64.49 +/- 9.57 0.000% * 0.2291% (0.81 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 2 structures by 0.06 A, kept. Peak 2339 (0.80, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 9.57, residual support = 166.7: T QD2 LEU 28 - HA2 GLY 64 4.10 +/- 0.33 96.512% * 99.5656% (0.90 9.57 166.72) = 99.996% kept QD2 LEU 61 - HA2 GLY 64 7.31 +/- 0.39 3.288% * 0.1104% (0.48 0.02 0.02) = 0.004% QD2 LEU 7 - HA2 GLY 64 12.08 +/- 0.77 0.164% * 0.2025% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 15.52 +/- 0.29 0.037% * 0.1215% (0.53 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.01 A, kept. Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 10.0, residual support = 166.7: T QD1 LEU 28 - HA2 GLY 64 2.86 +/- 0.43 100.000% *100.0000% (0.91 10.00 166.72) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.18, residual support = 101.3: T QB ASN 29 - HA1 GLY 64 3.60 +/- 0.39 99.316% * 97.6182% (0.70 6.18 101.34) = 99.997% kept HB3 ASP- 93 - HA1 GLY 64 9.02 +/- 1.02 0.534% * 0.3909% (0.86 0.02 0.02) = 0.002% HB3 TYR 5 - HA1 GLY 64 12.75 +/- 0.61 0.069% * 0.3452% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 64 14.75 +/- 2.55 0.038% * 0.3309% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - HA1 GLY 64 15.57 +/- 0.33 0.019% * 0.4050% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - HA1 GLY 64 17.32 +/- 0.74 0.011% * 0.4096% (0.91 0.02 0.02) = 0.000% HB3 ASP- 6 - HA1 GLY 64 18.62 +/- 0.55 0.007% * 0.3452% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA1 GLY 64 18.19 +/- 0.38 0.007% * 0.1551% (0.34 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 6.4, residual support = 166.7: T HB2 LEU 28 - HA1 GLY 64 2.44 +/- 0.62 98.526% * 99.1954% (0.86 6.40 166.72) = 99.999% kept T HB2 LEU 31 - HA1 GLY 64 5.87 +/- 0.41 1.389% * 0.0729% (0.20 0.02 0.02) = 0.001% HB VAL 43 - HA1 GLY 64 10.11 +/- 0.88 0.054% * 0.2119% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA1 GLY 64 11.35 +/- 0.51 0.026% * 0.0574% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA1 GLY 64 15.29 +/- 0.27 0.004% * 0.0729% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA1 GLY 64 22.37 +/- 1.10 0.000% * 0.3247% (0.91 0.02 0.02) = 0.000% HB2 GLN 56 - HA1 GLY 64 21.35 +/- 0.34 0.000% * 0.0648% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.895, support = 6.4, residual support = 166.7: HB3 LEU 28 - HA1 GLY 64 2.78 +/- 1.01 99.814% * 97.9202% (0.90 6.40 166.72) = 100.000% kept HB3 LEU 35 - HA1 GLY 64 11.30 +/- 0.52 0.073% * 0.2799% (0.82 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA1 GLY 64 12.26 +/- 0.79 0.042% * 0.2266% (0.66 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA1 GLY 64 15.30 +/- 0.41 0.011% * 0.3059% (0.90 0.02 0.02) = 0.000% HB3 LEU 7 - HA1 GLY 64 13.66 +/- 0.47 0.020% * 0.1519% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA1 GLY 64 14.68 +/- 0.44 0.013% * 0.1875% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA1 GLY 64 15.52 +/- 0.35 0.010% * 0.1519% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA1 GLY 64 16.38 +/- 0.59 0.006% * 0.1767% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HA1 GLY 64 15.46 +/- 0.28 0.011% * 0.0930% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HA1 GLY 64 35.16 +/- 4.96 0.000% * 0.2266% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA1 GLY 64 64.34 +/- 9.51 0.000% * 0.2799% (0.82 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.02 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 8.05, residual support = 166.7: QD2 LEU 28 - HA1 GLY 64 4.10 +/- 0.44 88.014% * 99.3150% (0.76 8.05 166.72) = 99.986% kept QD2 LEU 61 - HA1 GLY 64 7.13 +/- 0.56 3.392% * 0.2366% (0.73 0.02 0.02) = 0.009% HG LEU 71 - HA1 GLY 64 6.16 +/- 0.74 8.364% * 0.0456% (0.14 0.02 0.02) = 0.004% QD2 LEU 7 - HA1 GLY 64 11.64 +/- 0.50 0.192% * 0.2258% (0.70 0.02 0.02) = 0.000% T QG2 THR 10 - HA1 GLY 64 15.46 +/- 0.28 0.037% * 0.1770% (0.55 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.02 A, kept. Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 9.28, residual support = 166.7: T QD1 LEU 28 - HA1 GLY 64 3.11 +/- 0.32 100.000% *100.0000% (0.86 9.28 166.72) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.6, residual support = 37.3: HB2 SER 27 - HA2 GLY 64 3.96 +/- 0.78 41.716% * 68.7073% (0.48 5.52 11.58) = 70.026% kept HA ASN 29 - HA2 GLY 64 3.94 +/- 0.62 47.322% * 24.9079% (0.16 6.01 101.34) = 28.797% kept HA SER 95 - HA2 GLY 64 5.42 +/- 1.12 10.143% * 4.7379% (0.79 0.23 0.02) = 1.174% HA LYS+ 66 - HA2 GLY 64 7.18 +/- 0.62 0.779% * 0.1053% (0.20 0.02 7.08) = 0.002% HA VAL 82 - HA2 GLY 64 15.45 +/- 0.54 0.009% * 0.4565% (0.88 0.02 0.02) = 0.000% HA LYS+ 69 - HA2 GLY 64 12.67 +/- 0.89 0.025% * 0.1315% (0.25 0.02 0.02) = 0.000% HA ASP- 75 - HA2 GLY 64 16.56 +/- 1.00 0.005% * 0.3249% (0.62 0.02 0.02) = 0.000% HA ASP- 55 - HA2 GLY 64 21.21 +/- 0.41 0.001% * 0.4242% (0.81 0.02 0.02) = 0.000% HA LYS+ 109 - HA2 GLY 64 39.59 +/- 5.79 0.000% * 0.1315% (0.25 0.02 0.02) = 0.000% HA THR 111 - HA2 GLY 64 45.03 +/- 7.33 0.000% * 0.0730% (0.14 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 4.78, residual support = 14.6: HA SER 27 - HA2 GLY 64 5.20 +/- 1.04 45.972% * 66.0120% (0.90 5.22 11.58) = 62.640% kept HA ASP- 63 - HA2 GLY 64 5.06 +/- 0.21 53.992% * 33.5227% (0.59 4.06 19.78) = 37.360% kept HA ASN 88 - HA2 GLY 64 20.29 +/- 0.67 0.013% * 0.1952% (0.69 0.02 0.02) = 0.000% HA MET 18 - HA2 GLY 64 21.16 +/- 0.49 0.009% * 0.2133% (0.76 0.02 0.02) = 0.000% HA ASP- 52 - HA2 GLY 64 19.48 +/- 0.48 0.014% * 0.0569% (0.20 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.294, support = 4.24, residual support = 48.1: HB2 SER 27 - HA1 GLY 64 3.52 +/- 0.41 65.277% * 38.7081% (0.28 3.70 11.58) = 59.206% kept T HA ASN 29 - HA1 GLY 64 4.14 +/- 0.41 29.922% * 58.0948% (0.31 5.03 101.34) = 40.731% kept T HA SER 95 - HA1 GLY 64 6.02 +/- 0.59 3.385% * 0.6714% (0.91 0.02 0.02) = 0.053% HA LYS+ 66 - HA1 GLY 64 6.69 +/- 0.47 1.359% * 0.2785% (0.38 0.02 7.08) = 0.009% T HA LYS+ 69 - HA1 GLY 64 12.00 +/- 0.71 0.040% * 0.3297% (0.44 0.02 0.02) = 0.000% HA VAL 82 - HA1 GLY 64 15.64 +/- 0.38 0.008% * 0.5424% (0.73 0.02 0.02) = 0.000% T HA ASP- 75 - HA1 GLY 64 15.96 +/- 0.69 0.007% * 0.6075% (0.82 0.02 0.02) = 0.000% T HA ASP- 55 - HA1 GLY 64 20.91 +/- 0.40 0.001% * 0.6759% (0.91 0.02 0.02) = 0.000% HA LYS+ 109 - HA1 GLY 64 39.50 +/- 5.76 0.000% * 0.0917% (0.12 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 3.93, residual support = 14.5: HA SER 27 - HA1 GLY 64 4.56 +/- 0.56 66.043% * 48.3380% (0.79 3.86 11.58) = 64.806% kept HA ASP- 63 - HA1 GLY 64 5.17 +/- 0.27 33.931% * 51.0943% (0.79 4.08 19.78) = 35.194% kept HA ASN 88 - HA1 GLY 64 20.68 +/- 0.71 0.008% * 0.2735% (0.86 0.02 0.02) = 0.000% HA ASP- 52 - HA1 GLY 64 19.08 +/- 0.49 0.012% * 0.1188% (0.38 0.02 0.02) = 0.000% HA MET 18 - HA1 GLY 64 20.93 +/- 0.34 0.007% * 0.1753% (0.55 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.08, residual support = 31.4: O HN ALA 65 - HA1 GLY 64 3.05 +/- 0.37 99.981% * 99.2899% (0.82 5.08 31.38) = 100.000% kept HN ALA 24 - HA1 GLY 64 13.37 +/- 0.61 0.016% * 0.2644% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA1 GLY 64 17.58 +/- 0.43 0.003% * 0.2820% (0.59 0.02 0.02) = 0.000% HN LYS+ 109 - HA1 GLY 64 37.95 +/- 5.62 0.000% * 0.1636% (0.34 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 3.64, residual support = 19.2: O HN GLY 64 - HA1 GLY 64 2.46 +/- 0.23 98.717% * 93.8678% (0.48 3.64 19.22) = 99.992% kept HN LEU 31 - HA1 GLY 64 5.58 +/- 0.30 0.825% * 0.4771% (0.44 0.02 0.02) = 0.004% HN MET 96 - HA1 GLY 64 7.03 +/- 0.97 0.446% * 0.8187% (0.76 0.02 0.02) = 0.004% HN LYS+ 99 - HA1 GLY 64 12.71 +/- 2.15 0.011% * 0.8790% (0.82 0.02 0.02) = 0.000% HN GLY 86 - HA1 GLY 64 18.43 +/- 0.79 0.001% * 0.5157% (0.48 0.02 0.02) = 0.000% HN GLY 87 - HA1 GLY 64 19.32 +/- 0.87 0.001% * 0.5549% (0.52 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 64 33.45 +/- 4.60 0.000% * 0.8187% (0.76 0.02 0.02) = 0.000% HN GLY 108 - HA1 GLY 64 35.94 +/- 5.13 0.000% * 0.8790% (0.82 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 64 48.25 +/- 8.04 0.000% * 0.6733% (0.63 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 57.93 +/- 9.15 0.000% * 0.5157% (0.48 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 3.54, residual support = 7.08: HN LYS+ 66 - HA1 GLY 64 3.99 +/- 0.46 99.975% * 99.3683% (0.70 3.54 7.08) = 100.000% kept HD22 ASN 12 - HA1 GLY 64 17.78 +/- 0.66 0.017% * 0.3022% (0.38 0.02 0.02) = 0.000% QE PHE 16 - HA1 GLY 64 20.51 +/- 0.90 0.008% * 0.3295% (0.41 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 8.76, residual support = 101.3: HD22 ASN 29 - HA1 GLY 64 3.77 +/- 0.54 99.965% * 99.6753% (0.59 8.76 101.34) = 100.000% kept QD TYR 100 - HA1 GLY 64 15.77 +/- 2.43 0.035% * 0.3247% (0.84 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.16, residual support = 101.3: HN ASN 29 - HA1 GLY 64 2.03 +/- 0.24 100.000% *100.0000% (0.44 8.16 101.34) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 5.09, residual support = 31.4: O HN ALA 65 - HA2 GLY 64 3.44 +/- 0.25 99.971% * 99.2756% (0.91 5.09 31.38) = 100.000% kept HN ALA 24 - HA2 GLY 64 14.05 +/- 0.99 0.022% * 0.3266% (0.76 0.02 0.02) = 0.000% HD21 ASN 12 - HA2 GLY 64 17.42 +/- 0.59 0.007% * 0.1607% (0.37 0.02 0.02) = 0.000% HN LYS+ 109 - HA2 GLY 64 38.02 +/- 5.72 0.000% * 0.2371% (0.55 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.693, support = 3.65, residual support = 19.2: O HN GLY 64 - HA2 GLY 64 2.51 +/- 0.21 98.140% * 95.4651% (0.69 3.65 19.22) = 99.988% kept HN MET 96 - HA2 GLY 64 6.39 +/- 1.28 1.245% * 0.6704% (0.89 0.02 0.02) = 0.009% HN LEU 31 - HA2 GLY 64 5.95 +/- 0.45 0.602% * 0.4966% (0.66 0.02 0.02) = 0.003% HN LYS+ 99 - HA2 GLY 64 12.43 +/- 1.72 0.011% * 0.6824% (0.91 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 64 17.98 +/- 0.91 0.001% * 0.5227% (0.69 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 18.83 +/- 0.63 0.001% * 0.5477% (0.73 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 64 36.01 +/- 5.13 0.000% * 0.6824% (0.91 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 33.50 +/- 4.63 0.000% * 0.4148% (0.55 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 48.37 +/- 8.07 0.000% * 0.3066% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 58.08 +/- 9.16 0.000% * 0.2111% (0.28 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.758, support = 7.4, residual support = 166.7: HN LEU 28 - HA2 GLY 64 3.33 +/- 0.97 99.931% * 98.9030% (0.76 7.40 166.72) = 100.000% kept HN VAL 39 - HA2 GLY 64 15.55 +/- 0.34 0.022% * 0.2869% (0.81 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 64 19.48 +/- 2.51 0.006% * 0.2561% (0.73 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 17.46 +/- 2.34 0.017% * 0.0712% (0.20 0.02 0.02) = 0.000% HN ASP- 83 - HA2 GLY 64 16.54 +/- 0.57 0.016% * 0.0712% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 64 20.75 +/- 0.38 0.003% * 0.2197% (0.62 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 22.46 +/- 3.03 0.003% * 0.0712% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 64 21.87 +/- 0.42 0.002% * 0.0494% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 46.94 +/- 7.85 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 9.78, residual support = 101.3: HN ASN 29 - HA2 GLY 64 2.33 +/- 0.21 100.000% *100.0000% (0.69 9.78 101.34) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2360 (3.88, 4.35, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.433, support = 1.42, residual support = 5.06: QB SER 95 - HA ALA 65 4.19 +/- 0.10 65.193% * 84.3679% (0.43 1.42 5.08) = 99.585% kept HB3 SER 27 - HA ALA 65 4.77 +/- 0.54 33.651% * 0.6075% (0.22 0.02 0.49) = 0.370% T HB3 SER 67 - HA ALA 65 9.27 +/- 0.44 0.584% * 2.0350% (0.75 0.02 0.02) = 0.022% HA LEU 68 - HA ALA 65 9.55 +/- 0.09 0.465% * 2.2490% (0.82 0.02 0.02) = 0.019% HA LYS+ 33 - HA ALA 65 12.69 +/- 0.42 0.085% * 2.1134% (0.77 0.02 0.02) = 0.003% HB3 SER 45 - HA ALA 65 17.82 +/- 0.63 0.011% * 2.2490% (0.82 0.02 0.02) = 0.000% HA VAL 38 - HA ALA 65 21.57 +/- 0.37 0.003% * 1.9509% (0.72 0.02 0.02) = 0.000% HA VAL 39 - HA ALA 65 21.48 +/- 0.42 0.004% * 1.3794% (0.51 0.02 0.02) = 0.000% HB THR 41 - HA ALA 65 21.24 +/- 0.34 0.004% * 1.1859% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HA ALA 65 35.57 +/- 5.44 0.000% * 1.8619% (0.68 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2361 (3.86, 1.40, 60.96 ppm): 11 chemical-shift based assignments, quality = 0.697, support = 3.0, residual support = 6.38: QB SER 95 - QB ALA 65 2.93 +/- 0.45 91.026% * 62.9253% (0.72 2.96 5.08) = 95.047% kept HA1 GLY 64 - QB ALA 65 4.49 +/- 0.14 8.621% * 34.6117% (0.30 3.89 31.38) = 4.951% kept HB3 SER 67 - QB ALA 65 8.68 +/- 0.35 0.169% * 0.2687% (0.45 0.02 0.02) = 0.001% HA LEU 68 - QB ALA 65 8.71 +/- 0.11 0.169% * 0.2128% (0.36 0.02 0.02) = 0.001% HB3 SER 45 - QB ALA 65 15.07 +/- 0.55 0.007% * 0.2128% (0.36 0.02 0.02) = 0.000% QB SER 103 - QB ALA 65 17.19 +/- 2.51 0.004% * 0.2687% (0.45 0.02 0.02) = 0.000% HB THR 41 - QB ALA 65 18.46 +/- 0.28 0.002% * 0.4256% (0.72 0.02 0.02) = 0.000% HA VAL 39 - QB ALA 65 18.87 +/- 0.32 0.002% * 0.3964% (0.67 0.02 0.02) = 0.000% HD2 PRO 17 - QB ALA 65 25.04 +/- 0.55 0.000% * 0.3070% (0.52 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 65 30.51 +/- 4.21 0.000% * 0.3070% (0.52 0.02 0.02) = 0.000% QB SER 113 - QB ALA 65 37.16 +/- 6.24 0.000% * 0.0642% (0.11 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2362 (4.69, 1.40, 60.96 ppm): 5 chemical-shift based assignments, quality = 0.622, support = 1.79, residual support = 17.3: HA ASP- 63 - QB ALA 65 3.83 +/- 0.19 94.560% * 43.6278% (0.61 1.79 18.48) = 93.235% kept HA SER 27 - QB ALA 65 6.26 +/- 0.18 5.427% * 55.1603% (0.76 1.83 0.49) = 6.765% kept HA ASN 88 - QB ALA 65 20.24 +/- 0.40 0.004% * 0.5526% (0.69 0.02 0.02) = 0.000% HA MET 18 - QB ALA 65 21.87 +/- 0.22 0.003% * 0.4626% (0.58 0.02 0.02) = 0.000% HA ASP- 52 - QB ALA 65 19.01 +/- 0.16 0.006% * 0.1966% (0.25 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.55, residual support = 18.2: O HN ALA 65 - HA ALA 65 2.91 +/- 0.07 99.993% * 98.8739% (0.65 3.55 18.23) = 100.000% kept HN ALA 24 - HA ALA 65 14.38 +/- 0.17 0.007% * 0.3152% (0.37 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 65 21.82 +/- 0.45 0.001% * 0.6403% (0.75 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 65 36.55 +/- 5.64 0.000% * 0.1707% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 4.81, residual support = 31.3: O HN LYS+ 66 - HA ALA 65 3.38 +/- 0.08 99.998% * 99.4671% (0.65 4.81 31.34) = 100.000% kept HD22 ASN 12 - HA ALA 65 22.00 +/- 0.59 0.001% * 0.2555% (0.40 0.02 0.02) = 0.000% QE PHE 16 - HA ALA 65 24.13 +/- 0.87 0.001% * 0.2774% (0.43 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.75, residual support = 36.6: HD21 ASN 29 - HA ALA 65 3.37 +/- 0.42 100.000% *100.0000% (0.77 3.75 36.64) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 3.87, residual support = 36.6: HD22 ASN 29 - QB ALA 65 4.31 +/- 0.38 99.722% * 99.2138% (0.45 3.87 36.64) = 99.998% kept QD TYR 100 - QB ALA 65 12.56 +/- 1.97 0.278% * 0.7862% (0.69 0.02 0.02) = 0.002% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2367 (7.37, 1.40, 60.96 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 4.9, residual support = 31.3: HN LYS+ 66 - QB ALA 65 3.25 +/- 0.16 99.996% * 99.4772% (0.58 4.90 31.34) = 100.000% kept HD22 ASN 12 - QB ALA 65 18.64 +/- 0.58 0.003% * 0.2507% (0.36 0.02 0.02) = 0.000% QE PHE 16 - QB ALA 65 21.10 +/- 0.77 0.001% * 0.2721% (0.39 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.49, 1.40, 60.96 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.75, residual support = 36.6: HD21 ASN 29 - QB ALA 65 4.21 +/- 0.29 100.000% *100.0000% (0.49 3.75 36.64) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2369 (7.98, 1.40, 60.96 ppm): 4 chemical-shift based assignments, quality = 0.581, support = 3.68, residual support = 18.2: O HN ALA 65 - QB ALA 65 2.55 +/- 0.16 99.994% * 98.9131% (0.58 3.68 18.23) = 100.000% kept HN ALA 24 - QB ALA 65 13.34 +/- 0.12 0.005% * 0.3042% (0.33 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 65 18.51 +/- 0.44 0.001% * 0.6180% (0.67 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 65 31.33 +/- 4.43 0.000% * 0.1647% (0.18 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.02 A, kept. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.807, support = 0.0189, residual support = 101.3: HA LYS+ 66 - QD LYS+ 66 4.59 +/- 0.14 73.670% * 15.9108% (0.88 0.02 122.21) = 81.341% kept HA LYS+ 69 - QD LYS+ 66 7.02 +/- 0.30 6.069% * 16.3408% (0.90 0.02 0.02) = 6.882% kept HA ALA 65 - QD LYS+ 66 6.50 +/- 0.28 9.355% * 9.3340% (0.52 0.02 31.34) = 6.060% kept HB2 SER 67 - QD LYS+ 66 6.88 +/- 0.26 6.781% * 5.0886% (0.28 0.02 71.61) = 2.394% HA SER 95 - QD LYS+ 66 8.01 +/- 0.70 3.141% * 10.6654% (0.59 0.02 1.01) = 2.324% HA ASN 29 - QD LYS+ 66 9.88 +/- 0.48 0.785% * 15.2192% (0.84 0.02 0.02) = 0.829% HA ASP- 75 - QD LYS+ 66 12.96 +/- 0.66 0.156% * 13.7709% (0.76 0.02 0.02) = 0.149% HA ASP- 55 - QD LYS+ 66 17.83 +/- 0.54 0.022% * 9.9997% (0.55 0.02 0.02) = 0.015% HA VAL 82 - QD LYS+ 66 17.92 +/- 0.55 0.022% * 3.6705% (0.20 0.02 0.02) = 0.005% Distance limit 3.63 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 2371 (1.53, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 4.73, residual support = 122.2: O T HG2 LYS+ 66 - HG3 LYS+ 66 1.75 +/- 0.00 99.882% * 97.8447% (0.93 4.73 122.21) = 100.000% kept QD LYS+ 69 - HG3 LYS+ 66 6.00 +/- 0.72 0.079% * 0.0923% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 66 7.33 +/- 0.35 0.020% * 0.2849% (0.64 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 66 7.73 +/- 0.87 0.017% * 0.3321% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HG3 LYS+ 66 10.63 +/- 0.58 0.002% * 0.1705% (0.38 0.02 0.02) = 0.000% T HB3 LYS+ 58 - HG3 LYS+ 66 13.58 +/- 0.22 0.000% * 0.2923% (0.66 0.02 0.02) = 0.000% QD LYS+ 21 - HG3 LYS+ 66 15.62 +/- 0.64 0.000% * 0.2683% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 66 18.10 +/- 0.73 0.000% * 0.3321% (0.75 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 66 61.40 +/-10.71 0.000% * 0.3828% (0.86 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2372 (1.78, 1.42, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.934, support = 4.97, residual support = 122.2: O HB3 LYS+ 66 - HG3 LYS+ 66 2.44 +/- 0.20 83.961% * 98.6173% (0.93 4.97 122.21) = 99.981% kept QD1 LEU 71 - HG3 LYS+ 66 3.24 +/- 0.14 15.970% * 0.0989% (0.23 0.02 50.19) = 0.019% HB2 LEU 61 - HG3 LYS+ 66 8.62 +/- 0.43 0.057% * 0.3660% (0.86 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 66 10.97 +/- 0.34 0.011% * 0.3556% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 LYS+ 66 18.45 +/- 0.52 0.000% * 0.3956% (0.93 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 15.64 +/- 0.15 0.001% * 0.0785% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 66 37.34 +/- 6.23 0.000% * 0.0883% (0.21 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2373 (1.89, 1.42, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 5.11, residual support = 122.2: O T HB2 LYS+ 66 - HG3 LYS+ 66 2.96 +/- 0.20 98.662% * 96.0053% (0.53 5.11 122.21) = 99.997% kept HB2 LYS+ 69 - HG3 LYS+ 66 6.40 +/- 0.58 1.207% * 0.1844% (0.26 0.02 0.02) = 0.002% HG3 GLU- 3 - HG3 LYS+ 66 11.78 +/- 0.68 0.029% * 0.6502% (0.92 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 66 14.10 +/- 2.84 0.032% * 0.3755% (0.53 0.02 0.02) = 0.000% QB GLU- 94 - HG3 LYS+ 66 11.52 +/- 1.06 0.033% * 0.2974% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 LYS+ 66 13.92 +/- 0.39 0.010% * 0.5312% (0.75 0.02 0.02) = 0.000% T QB GLU- 60 - HG3 LYS+ 66 12.31 +/- 0.31 0.020% * 0.1654% (0.23 0.02 0.02) = 0.000% T QB GLU- 101 - HG3 LYS+ 66 19.76 +/- 4.03 0.004% * 0.6123% (0.86 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 66 18.96 +/- 0.65 0.002% * 0.5312% (0.75 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 66 20.60 +/- 0.50 0.001% * 0.4817% (0.68 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 19.74 +/- 0.23 0.001% * 0.1654% (0.23 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2374 (2.94, 1.42, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.185, support = 2.57, residual support = 6.01: HB2 ASP- 70 - HG3 LYS+ 66 2.62 +/- 0.31 94.687% * 52.5766% (0.18 2.60 5.80) = 96.463% kept HB2 ASP- 63 - HG3 LYS+ 66 4.63 +/- 0.33 5.190% * 35.1378% (0.18 1.74 11.75) = 3.534% kept HG2 MET 26 - HG3 LYS+ 66 9.06 +/- 0.70 0.073% * 1.7735% (0.81 0.02 0.02) = 0.002% HB2 ASP- 30 - HG3 LYS+ 66 9.82 +/- 0.40 0.041% * 0.4046% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 66 14.54 +/- 0.76 0.004% * 1.9731% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 LYS+ 66 14.80 +/- 1.24 0.004% * 1.9731% (0.90 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 LYS+ 66 16.71 +/- 0.18 0.002% * 2.0264% (0.93 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 66 22.94 +/- 0.18 0.000% * 1.5625% (0.71 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 66 38.19 +/- 6.15 0.000% * 2.0040% (0.92 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 66 28.89 +/- 0.52 0.000% * 0.5684% (0.26 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 4.96, residual support = 120.6: O HA LYS+ 66 - HG3 LYS+ 66 3.75 +/- 0.07 83.614% * 79.4376% (0.90 5.00 122.21) = 96.872% kept HB2 SER 67 - HG3 LYS+ 66 5.28 +/- 0.37 11.227% * 18.9847% (0.29 3.74 71.61) = 3.109% kept T HA LYS+ 69 - HG3 LYS+ 66 6.70 +/- 0.17 2.588% * 0.3263% (0.93 0.02 0.02) = 0.012% T HA ALA 65 - HG3 LYS+ 66 6.95 +/- 0.14 2.129% * 0.1864% (0.53 0.02 31.34) = 0.006% HA ASN 29 - HG3 LYS+ 66 10.73 +/- 0.51 0.166% * 0.3039% (0.86 0.02 0.02) = 0.001% T HA SER 95 - HG3 LYS+ 66 10.14 +/- 0.53 0.230% * 0.2130% (0.60 0.02 1.01) = 0.001% HA ASP- 75 - HG3 LYS+ 66 13.47 +/- 0.51 0.040% * 0.2750% (0.78 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 66 20.34 +/- 0.19 0.003% * 0.1997% (0.57 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 20.41 +/- 0.34 0.003% * 0.0733% (0.21 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 2376 (1.42, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.73, residual support = 122.2: O T HG3 LYS+ 66 - HG2 LYS+ 66 1.75 +/- 0.00 99.686% * 98.0884% (0.93 4.73 122.21) = 99.999% kept QB ALA 65 - HG2 LYS+ 66 4.72 +/- 0.34 0.312% * 0.3039% (0.68 0.02 31.34) = 0.001% HB3 LYS+ 58 - HG2 LYS+ 66 13.52 +/- 0.26 0.000% * 0.4057% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 58 - HG2 LYS+ 66 14.86 +/- 0.46 0.000% * 0.4148% (0.93 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 LYS+ 66 13.15 +/- 0.44 0.001% * 0.1044% (0.23 0.02 0.02) = 0.000% QB ALA 13 - HG2 LYS+ 66 20.16 +/- 0.37 0.000% * 0.3959% (0.88 0.02 0.02) = 0.000% HG13 ILE 9 - HG2 LYS+ 66 16.86 +/- 0.77 0.000% * 0.1292% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG2 LYS+ 66 17.46 +/- 0.68 0.000% * 0.0932% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 17.15 +/- 0.33 0.000% * 0.0646% (0.14 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2377 (1.05, 1.53, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 4.68, residual support = 50.2: QD2 LEU 71 - HG2 LYS+ 66 1.91 +/- 0.04 99.995% * 98.9350% (0.84 4.68 50.19) = 100.000% kept HB3 LEU 50 - HG2 LYS+ 66 10.33 +/- 0.22 0.004% * 0.4228% (0.84 0.02 0.02) = 0.000% QB ALA 81 - HG2 LYS+ 66 12.94 +/- 0.43 0.001% * 0.1769% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 17.15 +/- 0.33 0.000% * 0.4653% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2378 (0.81, 1.53, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.233, support = 4.59, residual support = 50.2: HG LEU 71 - HG2 LYS+ 66 2.04 +/- 0.36 99.556% * 94.8321% (0.23 4.59 50.19) = 99.994% kept QD2 LEU 28 - HG2 LYS+ 66 6.00 +/- 0.88 0.271% * 1.1389% (0.64 0.02 6.75) = 0.003% T QD2 LEU 61 - HG2 LYS+ 66 7.04 +/- 0.68 0.155% * 1.5305% (0.86 0.02 0.02) = 0.003% QD2 LEU 7 - HG2 LYS+ 66 10.86 +/- 0.45 0.006% * 1.0056% (0.57 0.02 0.02) = 0.000% QG2 ILE 79 - HG2 LYS+ 66 10.57 +/- 0.29 0.009% * 0.2558% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 17.15 +/- 0.33 0.001% * 1.0128% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 LYS+ 66 14.24 +/- 0.47 0.002% * 0.2244% (0.13 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2379 (2.94, 1.53, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.319, support = 1.59, residual support = 10.6: HB2 ASP- 63 - HG2 LYS+ 66 3.08 +/- 0.34 85.182% * 38.3079% (0.32 1.48 11.75) = 81.084% kept HB2 ASP- 70 - HG2 LYS+ 66 4.31 +/- 0.30 14.448% * 52.6666% (0.32 2.04 5.80) = 18.908% kept HG2 MET 26 - HG2 LYS+ 66 8.71 +/- 0.73 0.193% * 1.0408% (0.64 0.02 0.02) = 0.005% HB2 ASP- 30 - HG2 LYS+ 66 9.10 +/- 0.41 0.134% * 0.5168% (0.32 0.02 0.02) = 0.002% HE2 LYS+ 33 - HG2 LYS+ 66 13.27 +/- 0.69 0.014% * 1.5118% (0.93 0.02 0.02) = 0.001% HE3 LYS+ 58 - HG2 LYS+ 66 15.13 +/- 1.18 0.007% * 1.5118% (0.93 0.02 0.02) = 0.000% HB2 PHE 51 - HG2 LYS+ 66 16.53 +/- 0.25 0.004% * 1.3589% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG2 LYS+ 66 13.17 +/- 1.24 0.017% * 0.2338% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 LYS+ 66 23.05 +/- 0.27 0.001% * 0.8578% (0.53 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 LYS+ 66 28.34 +/- 0.58 0.000% * 0.6793% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - HG2 LYS+ 66 37.58 +/- 5.61 0.000% * 1.3143% (0.81 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2380 (4.34, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.67, residual support = 118.6: O HA LYS+ 66 - HG2 LYS+ 66 3.64 +/- 0.03 88.196% * 62.9902% (0.93 4.71 122.21) = 96.074% kept HA ALA 65 - HG2 LYS+ 66 5.67 +/- 0.21 6.299% * 35.9047% (0.71 3.51 31.34) = 3.911% kept HB2 SER 67 - HG2 LYS+ 66 6.22 +/- 0.37 3.761% * 0.1304% (0.45 0.02 71.61) = 0.008% T HA LYS+ 69 - HG2 LYS+ 66 8.08 +/- 0.29 0.757% * 0.2626% (0.92 0.02 0.02) = 0.003% HA ASN 29 - HG2 LYS+ 66 9.27 +/- 0.44 0.336% * 0.2673% (0.93 0.02 0.02) = 0.002% T HA SER 95 - HG2 LYS+ 66 8.51 +/- 0.54 0.583% * 0.1201% (0.42 0.02 1.01) = 0.001% HA ASP- 75 - HG2 LYS+ 66 14.21 +/- 0.62 0.026% * 0.1733% (0.60 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 66 13.24 +/- 0.41 0.039% * 0.0413% (0.14 0.02 0.02) = 0.000% HA ASP- 55 - HG2 LYS+ 66 20.39 +/- 0.26 0.003% * 0.1101% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2381 (1.90, 1.78, 35.07 ppm): 20 chemical-shift based assignments, quality = 0.87, support = 5.08, residual support = 122.2: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 99.976% * 97.4780% (0.87 5.08 122.21) = 100.000% kept HB3 GLN 56 - QB ARG+ 78 7.93 +/- 0.28 0.012% * 0.0523% (0.12 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 11.50 +/- 1.05 0.002% * 0.3471% (0.79 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 13.33 +/- 3.04 0.003% * 0.0925% (0.21 0.02 0.02) = 0.000% T HG3 GLU- 3 - HB3 LYS+ 66 13.08 +/- 0.75 0.001% * 0.2854% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB3 LYS+ 66 14.78 +/- 0.37 0.000% * 0.4155% (0.94 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 18.92 +/- 4.36 0.000% * 0.2353% (0.53 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 9.94 +/- 1.02 0.004% * 0.0171% (0.04 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 12.41 +/- 0.92 0.001% * 0.0355% (0.08 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 13.58 +/- 0.71 0.000% * 0.0294% (0.07 0.02 0.02) = 0.000% HG3 GLU- 3 - QB ARG+ 78 15.21 +/- 0.38 0.000% * 0.0592% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 16.43 +/- 0.27 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 17.27 +/- 0.89 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 17.73 +/- 0.24 0.000% * 0.0796% (0.18 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 20.37 +/- 0.54 0.000% * 0.1708% (0.39 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 21.91 +/- 0.27 0.000% * 0.2520% (0.57 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 22.22 +/- 0.43 0.000% * 0.1417% (0.32 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 24.57 +/- 0.38 0.000% * 0.0822% (0.19 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 21.70 +/- 1.71 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 26.13 +/- 2.37 0.000% * 0.0488% (0.11 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.94, 1.78, 35.07 ppm): 22 chemical-shift based assignments, quality = 0.183, support = 2.9, residual support = 48.8: HB2 PHE 51 - QB ARG+ 78 1.87 +/- 0.07 94.952% * 41.7303% (0.18 2.96 51.29) = 94.633% kept HB2 ASP- 70 - HB3 LYS+ 66 3.14 +/- 0.27 4.788% * 46.9123% (0.32 1.81 5.80) = 5.365% kept HB2 ASP- 63 - HB3 LYS+ 66 5.42 +/- 0.35 0.177% * 0.5173% (0.32 0.02 11.75) = 0.002% HB2 ASP- 55 - QB ARG+ 78 6.41 +/- 0.30 0.063% * 0.1782% (0.11 0.02 0.02) = 0.000% HG2 MET 26 - HB3 LYS+ 66 10.44 +/- 0.64 0.003% * 1.0417% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 58 - QB ARG+ 78 9.60 +/- 0.62 0.006% * 0.3140% (0.20 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 LYS+ 66 10.67 +/- 0.47 0.003% * 0.5173% (0.32 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 LYS+ 66 15.20 +/- 0.85 0.000% * 1.5131% (0.94 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 66 16.79 +/- 1.30 0.000% * 1.5131% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 66 13.89 +/- 1.51 0.001% * 0.2340% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - QB ARG+ 78 12.70 +/- 0.88 0.001% * 0.1411% (0.09 0.02 0.02) = 0.000% HG2 MET 26 - QB ARG+ 78 13.74 +/- 0.49 0.001% * 0.2162% (0.13 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 LYS+ 66 19.09 +/- 0.20 0.000% * 1.3600% (0.85 0.02 0.02) = 0.000% HD3 ARG+ 74 - QB ARG+ 78 11.36 +/- 0.92 0.002% * 0.0486% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 33 - QB ARG+ 78 17.58 +/- 0.58 0.000% * 0.3140% (0.20 0.02 0.02) = 0.000% HB2 ASP- 63 - QB ARG+ 78 15.41 +/- 0.31 0.000% * 0.1073% (0.07 0.02 0.02) = 0.000% HB2 ASP- 30 - QB ARG+ 78 15.70 +/- 0.33 0.000% * 0.1073% (0.07 0.02 0.02) = 0.000% HB2 ASP- 70 - QB ARG+ 78 16.55 +/- 0.19 0.000% * 0.1073% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 LYS+ 66 25.31 +/- 0.24 0.000% * 0.8586% (0.53 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 LYS+ 66 37.38 +/- 6.29 0.000% * 1.3154% (0.82 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 66 31.10 +/- 0.52 0.000% * 0.6799% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - QB ARG+ 78 41.64 +/- 6.40 0.000% * 0.2730% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.61, support = 4.97, residual support = 122.2: O HA LYS+ 66 - HB3 LYS+ 66 2.33 +/- 0.03 97.138% * 96.2058% (0.61 4.97 122.21) = 99.996% kept HA ASP- 55 - QB ARG+ 78 4.39 +/- 0.26 2.291% * 0.1174% (0.18 0.02 0.02) = 0.003% HA ALA 65 - HB3 LYS+ 66 6.20 +/- 0.29 0.294% * 0.1331% (0.21 0.02 31.34) = 0.000% HA LYS+ 69 - HB3 LYS+ 66 8.47 +/- 0.31 0.042% * 0.4342% (0.68 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LYS+ 66 6.90 +/- 0.42 0.155% * 0.0923% (0.15 0.02 0.76) = 0.000% HA SER 95 - HB3 LYS+ 66 9.81 +/- 0.56 0.019% * 0.5770% (0.91 0.02 1.01) = 0.000% HA ASP- 75 - QB ARG+ 78 8.50 +/- 0.12 0.041% * 0.1238% (0.20 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 66 11.54 +/- 0.48 0.007% * 0.3385% (0.53 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 66 15.67 +/- 0.51 0.001% * 0.5966% (0.94 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.63 +/- 0.38 0.006% * 0.0702% (0.11 0.02 0.02) = 0.000% HA LYS+ 69 - QB ARG+ 78 13.23 +/- 0.14 0.003% * 0.0901% (0.14 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 15.65 +/- 0.39 0.001% * 0.0702% (0.11 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 66 22.71 +/- 0.23 0.000% * 0.5656% (0.89 0.02 0.02) = 0.000% HA VAL 82 - HB3 LYS+ 66 22.20 +/- 0.31 0.000% * 0.3385% (0.53 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 19.23 +/- 0.78 0.000% * 0.1197% (0.19 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 18.36 +/- 0.18 0.000% * 0.0803% (0.13 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 16.72 +/- 0.23 0.001% * 0.0191% (0.03 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 18.96 +/- 0.21 0.000% * 0.0276% (0.04 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.787, support = 4.83, residual support = 122.2: O HG2 LYS+ 66 - HB2 LYS+ 66 2.70 +/- 0.11 99.524% * 97.5650% (0.79 4.83 122.21) = 99.998% kept QD LYS+ 69 - HB2 LYS+ 66 7.81 +/- 0.86 0.309% * 0.2736% (0.53 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB2 LYS+ 66 9.75 +/- 0.92 0.095% * 0.4738% (0.92 0.02 0.02) = 0.000% HG LEU 61 - HB2 LYS+ 66 9.33 +/- 0.87 0.068% * 0.4833% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 66 15.58 +/- 0.22 0.003% * 0.3129% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 LYS+ 66 19.97 +/- 0.67 0.001% * 0.4833% (0.94 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 LYS+ 66 17.74 +/- 0.77 0.001% * 0.1344% (0.26 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 66 60.81 +/-10.55 0.000% * 0.2736% (0.53 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 4.87, residual support = 110.5: O T HG3 LYS+ 66 - HB2 LYS+ 66 2.96 +/- 0.20 80.492% * 61.5937% (0.91 5.11 122.21) = 87.129% kept QB ALA 65 - HB2 LYS+ 66 3.90 +/- 0.44 19.494% * 37.5696% (0.87 3.26 31.34) = 12.871% kept HB3 LYS+ 58 - HB2 LYS+ 66 15.58 +/- 0.22 0.004% * 0.2381% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB2 LYS+ 66 16.70 +/- 0.47 0.003% * 0.2166% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 14.99 +/- 0.47 0.005% * 0.1119% (0.42 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 66 22.01 +/- 0.41 0.001% * 0.1908% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 19.20 +/- 0.37 0.001% * 0.0407% (0.15 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 19.28 +/- 0.69 0.001% * 0.0385% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 5.13, residual support = 50.2: T QD2 LEU 71 - HB2 LYS+ 66 3.80 +/- 0.11 99.888% * 99.0274% (0.85 5.13 50.19) = 100.000% kept HB3 LEU 50 - HB2 LYS+ 66 12.59 +/- 0.20 0.077% * 0.3861% (0.85 0.02 0.02) = 0.000% QB ALA 81 - HB2 LYS+ 66 14.87 +/- 0.45 0.029% * 0.1616% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 19.20 +/- 0.37 0.006% * 0.4249% (0.93 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.94, support = 4.42, residual support = 50.2: HG LEU 71 - HB2 LYS+ 66 4.30 +/- 0.13 97.260% * 97.0675% (0.94 4.42 50.19) = 99.994% kept QD2 LEU 61 - HB2 LYS+ 66 8.86 +/- 0.72 1.492% * 0.1809% (0.39 0.02 0.02) = 0.003% QD1 LEU 68 - HB2 LYS+ 66 9.40 +/- 0.27 0.895% * 0.1652% (0.35 0.02 0.30) = 0.002% QG2 ILE 79 - HB2 LYS+ 66 12.66 +/- 0.30 0.153% * 0.4313% (0.92 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 LYS+ 66 15.68 +/- 0.54 0.044% * 0.4247% (0.91 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LYS+ 66 15.25 +/- 0.46 0.051% * 0.2847% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 66 16.45 +/- 0.57 0.033% * 0.3195% (0.68 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LYS+ 66 17.55 +/- 0.52 0.022% * 0.3363% (0.72 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 66 19.01 +/- 0.45 0.014% * 0.3524% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 19.20 +/- 0.37 0.013% * 0.3017% (0.65 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LYS+ 66 17.13 +/- 0.91 0.026% * 0.1358% (0.29 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.23 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 5.11, residual support = 122.2: O HA LYS+ 66 - HB2 LYS+ 66 2.58 +/- 0.04 98.209% * 97.6280% (0.79 5.11 122.21) = 99.997% kept HA ALA 65 - HB2 LYS+ 66 5.37 +/- 0.37 1.304% * 0.1716% (0.35 0.02 31.34) = 0.002% HA SER 95 - HB2 LYS+ 66 8.46 +/- 0.83 0.098% * 0.3819% (0.79 0.02 1.01) = 0.000% HB2 SER 67 - HB2 LYS+ 66 6.76 +/- 0.40 0.322% * 0.0801% (0.17 0.02 71.61) = 0.000% HA LYS+ 69 - HB2 LYS+ 66 9.40 +/- 0.59 0.046% * 0.4100% (0.85 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 66 10.75 +/- 0.37 0.019% * 0.3494% (0.72 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 66 16.27 +/- 0.70 0.002% * 0.4412% (0.91 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 66 22.64 +/- 0.25 0.000% * 0.3661% (0.75 0.02 0.02) = 0.000% HA VAL 82 - HB2 LYS+ 66 21.43 +/- 0.35 0.000% * 0.1716% (0.35 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.99, residual support = 122.2: HN LYS+ 66 - QD LYS+ 66 3.79 +/- 0.23 99.991% * 99.8335% (0.86 5.99 122.21) = 100.000% kept HD22 ASN 12 - QD LYS+ 66 19.29 +/- 1.13 0.006% * 0.0785% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD LYS+ 66 21.68 +/- 0.96 0.003% * 0.0879% (0.23 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 5.04, residual support = 71.6: HN SER 67 - QD LYS+ 66 4.11 +/- 0.27 99.966% * 99.6230% (0.90 5.04 71.61) = 100.000% kept HN ALA 81 - QD LYS+ 66 15.70 +/- 0.46 0.034% * 0.3770% (0.86 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.17, residual support = 122.2: HN LYS+ 66 - HG2 LYS+ 66 2.35 +/- 0.17 100.000% * 99.8610% (0.88 7.17 122.21) = 100.000% kept HD22 ASN 12 - HG2 LYS+ 66 21.02 +/- 1.00 0.000% * 0.0656% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 23.23 +/- 0.88 0.000% * 0.0734% (0.23 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2393 (7.38, 1.42, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.27, residual support = 122.2: HN LYS+ 66 - HG3 LYS+ 66 3.73 +/- 0.19 99.996% * 99.8630% (0.88 7.27 122.21) = 100.000% kept HD22 ASN 12 - HG3 LYS+ 66 22.11 +/- 1.06 0.002% * 0.0646% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG3 LYS+ 66 23.84 +/- 0.75 0.002% * 0.0724% (0.23 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 6.61, residual support = 71.6: HN SER 67 - HG3 LYS+ 66 2.31 +/- 0.48 99.999% * 99.7121% (0.93 6.61 71.61) = 100.000% kept HN ALA 81 - HG3 LYS+ 66 17.60 +/- 0.35 0.001% * 0.2879% (0.88 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.17, residual support = 122.2: O HN LYS+ 66 - HB3 LYS+ 66 3.75 +/- 0.18 99.687% * 99.7745% (0.89 7.17 122.21) = 100.000% kept HD22 ASN 12 - QB ARG+ 78 11.51 +/- 1.39 0.167% * 0.0136% (0.04 0.02 0.02) = 0.000% QE PHE 16 - QB ARG+ 78 11.58 +/- 0.70 0.130% * 0.0152% (0.05 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 16.75 +/- 0.22 0.013% * 0.0578% (0.18 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 23.99 +/- 0.99 0.002% * 0.0655% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 25.69 +/- 0.79 0.001% * 0.0734% (0.23 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 6.12, residual support = 71.6: HN SER 67 - HB3 LYS+ 66 2.40 +/- 0.43 99.818% * 99.5577% (0.93 6.12 71.61) = 100.000% kept HN ALA 81 - QB ARG+ 78 7.71 +/- 0.29 0.180% * 0.0644% (0.18 0.02 0.02) = 0.000% HN ALA 81 - HB3 LYS+ 66 19.67 +/- 0.28 0.001% * 0.3104% (0.89 0.02 0.02) = 0.000% HN SER 67 - QB ARG+ 78 16.84 +/- 0.17 0.002% * 0.0675% (0.19 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 7.36, residual support = 122.2: O HN LYS+ 66 - HB2 LYS+ 66 2.97 +/- 0.30 99.999% * 99.6513% (0.68 7.36 122.21) = 100.000% kept HD22 ASN 12 - HB2 LYS+ 66 23.21 +/- 1.00 0.001% * 0.1672% (0.42 0.02 0.02) = 0.000% QE PHE 16 - HB2 LYS+ 66 25.40 +/- 0.85 0.000% * 0.1815% (0.46 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 6.47, residual support = 71.6: HN SER 67 - HB2 LYS+ 66 3.52 +/- 0.42 99.993% * 99.6909% (0.89 6.47 71.61) = 100.000% kept HN ALA 81 - HB2 LYS+ 66 19.15 +/- 0.30 0.004% * 0.2366% (0.68 0.02 0.02) = 0.000% HN VAL 84 - HB2 LYS+ 66 20.94 +/- 0.61 0.003% * 0.0725% (0.21 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 6.73, residual support = 122.2: O HN LYS+ 66 - HA LYS+ 66 2.93 +/- 0.01 99.720% * 99.6305% (0.85 6.73 122.21) = 99.999% kept HN LYS+ 66 - HA ASN 29 7.87 +/- 0.37 0.280% * 0.2140% (0.61 0.02 0.02) = 0.001% HN LYS+ 66 - HA ASP- 55 21.99 +/- 0.17 0.001% * 0.1555% (0.45 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.87, residual support = 71.6: O HN SER 67 - HA LYS+ 66 2.82 +/- 0.10 99.928% * 98.8208% (0.81 5.87 71.61) = 100.000% kept HN SER 67 - HA ASN 29 11.28 +/- 0.41 0.025% * 0.2433% (0.58 0.02 0.02) = 0.000% HN ALA 81 - HA ASN 29 12.40 +/- 0.36 0.014% * 0.1868% (0.45 0.02 0.02) = 0.000% HN ALA 81 - HA ASP- 55 12.56 +/- 0.43 0.013% * 0.1357% (0.33 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 12.06 +/- 0.36 0.017% * 0.0573% (0.14 0.02 0.02) = 0.000% HN ALA 81 - HA LYS+ 66 19.52 +/- 0.35 0.001% * 0.2584% (0.62 0.02 0.02) = 0.000% HN SER 67 - HA ASP- 55 21.90 +/- 0.28 0.000% * 0.1768% (0.42 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 21.38 +/- 0.38 0.001% * 0.0792% (0.19 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 20.77 +/- 0.50 0.001% * 0.0416% (0.10 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.08, residual support = 85.0: O HN ASN 29 - HA ASN 29 2.69 +/- 0.04 99.789% * 99.3105% (0.35 6.08 85.03) = 99.999% kept HN ASN 29 - HA LYS+ 66 7.62 +/- 0.42 0.211% * 0.4520% (0.48 0.02 0.02) = 0.001% HN ASN 29 - HA ASP- 55 21.32 +/- 0.24 0.000% * 0.2374% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.303, support = 3.94, residual support = 57.2: O HA LYS+ 69 - HB2 LYS+ 69 2.92 +/- 0.21 91.338% * 90.9444% (0.30 3.94 57.21) = 99.973% kept HB2 SER 67 - HB2 LYS+ 69 4.64 +/- 0.47 8.144% * 0.2514% (0.17 0.02 31.46) = 0.025% HA LYS+ 66 - HB2 LYS+ 69 8.35 +/- 0.51 0.201% * 0.4736% (0.31 0.02 0.02) = 0.001% HA ASN 29 - HB VAL 39 11.96 +/- 0.43 0.021% * 1.1486% (0.76 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 69 8.14 +/- 0.69 0.204% * 0.0837% (0.06 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 69 10.11 +/- 0.85 0.055% * 0.2898% (0.19 0.02 0.02) = 0.000% HA ALA 65 - HB2 LYS+ 69 12.26 +/- 0.43 0.019% * 0.3826% (0.25 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 69 15.07 +/- 0.47 0.005% * 0.4778% (0.31 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 39 19.03 +/- 0.48 0.001% * 0.9198% (0.61 0.02 0.02) = 0.000% HA SER 95 - HB VAL 39 18.25 +/- 1.01 0.002% * 0.4722% (0.31 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 39 19.70 +/- 0.60 0.001% * 0.6967% (0.46 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 39 21.40 +/- 0.43 0.001% * 1.1385% (0.75 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 16.32 +/- 0.68 0.003% * 0.1964% (0.13 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 39 22.04 +/- 0.57 0.001% * 1.1085% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 39 19.31 +/- 0.80 0.001% * 0.4311% (0.28 0.02 0.02) = 0.000% HB2 SER 67 - HB VAL 39 21.34 +/- 0.53 0.001% * 0.6043% (0.40 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 20.48 +/- 0.56 0.001% * 0.2012% (0.13 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 20.07 +/- 0.47 0.001% * 0.1793% (0.12 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 4.18, residual support = 57.2: O T HA LYS+ 69 - HB3 LYS+ 69 2.46 +/- 0.20 97.906% * 97.6355% (0.44 4.18 57.21) = 99.995% kept HB2 SER 67 - HB3 LYS+ 69 5.51 +/- 0.69 1.848% * 0.2546% (0.24 0.02 31.46) = 0.005% HA LYS+ 66 - HB3 LYS+ 69 9.44 +/- 0.51 0.048% * 0.4796% (0.45 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 69 7.38 +/- 0.60 0.150% * 0.0847% (0.08 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 69 9.08 +/- 0.43 0.040% * 0.2935% (0.28 0.02 0.02) = 0.000% HA ALA 65 - HB3 LYS+ 69 13.21 +/- 0.44 0.005% * 0.3875% (0.37 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 69 15.54 +/- 0.47 0.002% * 0.4839% (0.46 0.02 0.02) = 0.000% T HA SER 95 - HB3 LYS+ 69 17.18 +/- 0.61 0.001% * 0.1989% (0.19 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 69 19.38 +/- 0.45 0.000% * 0.1816% (0.17 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.245, support = 4.07, residual support = 55.5: T HA LYS+ 69 - QD LYS+ 69 3.55 +/- 0.46 84.203% * 68.8889% (0.25 4.21 57.21) = 93.282% kept HB2 SER 67 - QD LYS+ 69 5.37 +/- 0.77 14.119% * 29.5534% (0.22 2.08 31.46) = 6.710% kept HA LYS+ 66 - QD LYS+ 69 7.82 +/- 0.76 0.987% * 0.3510% (0.27 0.02 0.02) = 0.006% HA VAL 4 - QD LYS+ 69 9.07 +/- 0.83 0.411% * 0.1208% (0.09 0.02 0.02) = 0.001% HA ALA 65 - QD LYS+ 69 11.57 +/- 0.72 0.083% * 0.3702% (0.28 0.02 0.02) = 0.000% HA ASP- 75 - QD LYS+ 69 10.26 +/- 0.78 0.157% * 0.1609% (0.12 0.02 0.02) = 0.000% HA ASN 29 - QD LYS+ 69 14.70 +/- 0.74 0.019% * 0.3702% (0.28 0.02 0.02) = 0.000% T HA SER 95 - QD LYS+ 69 14.96 +/- 0.80 0.017% * 0.0976% (0.07 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 69 18.52 +/- 0.71 0.004% * 0.0871% (0.07 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 61.4: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 99.931% * 97.1714% (0.75 4.00 61.44) = 100.000% kept T HB2 ASP- 63 - HB3 ASP- 70 6.14 +/- 0.75 0.065% * 0.4859% (0.75 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 70 11.51 +/- 1.54 0.002% * 0.4358% (0.68 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 70 11.59 +/- 0.46 0.001% * 0.4859% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 14.64 +/- 1.35 0.000% * 0.1500% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 16.03 +/- 0.69 0.000% * 0.2751% (0.43 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 16.48 +/- 0.88 0.000% * 0.1500% (0.23 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 17.50 +/- 0.36 0.000% * 0.0750% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 23.07 +/- 0.43 0.000% * 0.2947% (0.46 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 70 30.26 +/- 0.54 0.000% * 0.4763% (0.74 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2406 (4.39, 2.92, 40.25 ppm): 36 chemical-shift based assignments, quality = 0.753, support = 3.27, residual support = 54.8: O T HA ASP- 70 - HB2 ASP- 70 2.86 +/- 0.07 57.643% * 48.2530% (0.75 3.30 61.44) = 58.389% kept O T HA ASP- 30 - HB2 ASP- 30 3.01 +/- 0.03 42.170% * 47.0041% (0.75 3.22 45.43) = 41.610% kept T HA ASP- 70 - HB2 ASP- 63 8.37 +/- 0.32 0.094% * 0.2921% (0.75 0.02 0.02) = 0.001% T HA ASP- 30 - HB2 ASP- 63 11.23 +/- 0.52 0.016% * 0.2921% (0.75 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 63 11.25 +/- 0.52 0.017% * 0.1658% (0.43 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 30 11.11 +/- 0.33 0.017% * 0.1099% (0.28 0.02 0.02) = 0.000% T HA ASP- 70 - HB2 ASP- 30 13.40 +/- 0.36 0.006% * 0.2921% (0.75 0.02 0.02) = 0.000% T HA ASP- 30 - HB2 ASP- 70 13.85 +/- 0.42 0.005% * 0.2921% (0.75 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 70 11.83 +/- 0.34 0.012% * 0.1099% (0.28 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 63 14.18 +/- 0.42 0.004% * 0.2126% (0.55 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 70 14.89 +/- 0.54 0.003% * 0.1658% (0.43 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 70 16.10 +/- 0.29 0.002% * 0.2126% (0.55 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 14.79 +/- 0.62 0.003% * 0.0814% (0.21 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 15.50 +/- 0.43 0.002% * 0.1099% (0.28 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 30 18.07 +/- 0.37 0.001% * 0.1658% (0.43 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 30 19.79 +/- 0.36 0.001% * 0.2126% (0.55 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 63 19.78 +/- 0.36 0.001% * 0.1776% (0.46 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 17.82 +/- 0.72 0.001% * 0.0814% (0.21 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 70 21.91 +/- 0.25 0.000% * 0.1776% (0.46 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 18.49 +/- 1.31 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 23.28 +/- 0.38 0.000% * 0.1776% (0.46 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 23.51 +/- 0.66 0.000% * 0.0814% (0.21 0.02 0.02) = 0.000% T HA ASP- 30 - HB3 PHE 16 23.51 +/- 0.79 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% T HA LYS+ 58 - HB3 PHE 16 22.88 +/- 0.92 0.000% * 0.0541% (0.14 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 39.27 +/- 8.32 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 24.01 +/- 0.81 0.000% * 0.0422% (0.11 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 21.73 +/- 1.11 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 24.27 +/- 0.41 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 70 44.83 +/- 9.32 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 PHE 16 30.34 +/- 0.54 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 63 44.02 +/- 7.24 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 52.49 +/-12.19 0.000% * 0.0647% (0.17 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 47.54 +/- 8.79 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 52.74 +/-10.34 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 52.22 +/- 8.23 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 59.10 +/-14.21 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 61.4: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 99.687% * 93.4084% (0.75 4.00 61.44) = 99.999% kept QB ASN 29 - HB2 ASP- 30 5.02 +/- 0.37 0.206% * 0.1593% (0.26 0.02 39.23) = 0.000% T HB3 ASP- 70 - HB2 ASP- 63 6.14 +/- 0.75 0.065% * 0.4671% (0.75 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 63 7.24 +/- 0.52 0.022% * 0.1593% (0.26 0.02 0.10) = 0.000% HE3 LYS+ 32 - HB2 ASP- 30 9.23 +/- 0.30 0.005% * 0.4630% (0.75 0.02 17.85) = 0.000% HE3 LYS+ 32 - HB2 ASP- 63 10.25 +/- 0.46 0.003% * 0.4630% (0.75 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 17.86 +/- 4.42 0.002% * 0.4661% (0.75 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 14.98 +/- 3.72 0.007% * 0.1442% (0.23 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB2 ASP- 30 11.59 +/- 0.46 0.001% * 0.4671% (0.75 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 70 11.25 +/- 0.52 0.001% * 0.1593% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 70 15.93 +/- 0.62 0.000% * 0.4630% (0.75 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 23.11 +/- 4.96 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 19.57 +/- 4.26 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 16.85 +/- 2.62 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 63 20.97 +/- 3.10 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 16.13 +/- 0.53 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.21 +/- 0.26 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 24.34 +/- 4.56 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 19.10 +/- 0.27 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 PHE 16 21.14 +/- 0.74 0.000% * 0.1179% (0.19 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 18.19 +/- 0.49 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 29.57 +/- 5.42 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 28.19 +/- 3.23 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 23.18 +/- 0.60 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 40.11 +/- 8.27 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 30.26 +/- 0.54 0.000% * 0.1190% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 44.73 +/- 9.70 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 34.32 +/- 3.42 0.000% * 0.1187% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 44.19 +/- 7.84 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 31.87 +/- 3.83 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 50.80 +/-12.42 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 38.78 +/- 6.23 0.000% * 0.0533% (0.09 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2408 (2.92, 4.39, 57.08 ppm): 11 chemical-shift based assignments, quality = 0.734, support = 3.3, residual support = 61.4: O T HB2 ASP- 70 - HA ASP- 70 2.86 +/- 0.07 99.672% * 96.4189% (0.73 3.30 61.44) = 99.998% kept T HB2 ASP- 63 - HA ASP- 70 8.37 +/- 0.32 0.164% * 0.5838% (0.73 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA ASP- 70 9.36 +/- 1.55 0.137% * 0.4623% (0.58 0.02 0.02) = 0.001% T HB2 ASP- 30 - HA ASP- 70 13.40 +/- 0.36 0.010% * 0.5838% (0.73 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 13.20 +/- 1.37 0.012% * 0.2712% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.22 +/- 0.62 0.002% * 0.2487% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.61 +/- 0.74 0.001% * 0.2712% (0.34 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.92 +/- 0.19 0.002% * 0.1508% (0.19 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 21.54 +/- 0.40 0.001% * 0.2712% (0.34 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 30.34 +/- 0.54 0.000% * 0.6035% (0.76 0.02 0.02) = 0.000% T HB3 TYR 107 - HA ASP- 70 41.12 +/- 7.14 0.000% * 0.1347% (0.17 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.31, residual support = 61.4: O T HB3 ASP- 70 - HA ASP- 70 2.89 +/- 0.12 99.980% * 97.8477% (0.76 3.31 61.44) = 100.000% kept QB ASN 29 - HA ASP- 70 13.21 +/- 0.42 0.011% * 0.2015% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 70 17.31 +/- 0.49 0.002% * 0.5856% (0.75 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 25.35 +/- 4.79 0.001% * 0.5895% (0.76 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 16.69 +/- 0.23 0.003% * 0.1643% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 21.75 +/- 4.10 0.002% * 0.1823% (0.23 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 70 31.70 +/- 5.37 0.000% * 0.2649% (0.34 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 46.54 +/- 9.95 0.000% * 0.1643% (0.21 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 0.0197, residual support = 0.0197: HB3 ASP- 63 - HA ASP- 70 8.64 +/- 0.26 91.777% * 38.9193% (0.75 0.02 0.02) = 94.708% kept HB3 ASP- 30 - HA ASP- 70 14.82 +/- 0.42 3.662% * 37.8952% (0.73 0.02 0.02) = 3.679% kept QB MET 96 - HA ASP- 70 15.18 +/- 1.74 4.484% * 13.3942% (0.26 0.02 0.02) = 1.592% QB ASP- 15 - HA ASP- 70 28.16 +/- 0.68 0.078% * 9.7913% (0.19 0.02 0.02) = 0.020% Distance limit 3.43 A violated in 20 structures by 5.15 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 5.84, residual support = 57.2: O HN LYS+ 69 - HB2 LYS+ 69 2.39 +/- 0.18 99.986% * 97.3071% (0.31 5.84 57.21) = 100.000% kept HN ASP- 15 - HB VAL 39 11.58 +/- 0.72 0.010% * 0.7854% (0.74 0.02 0.02) = 0.000% HN GLU- 89 - HB VAL 39 13.40 +/- 0.54 0.004% * 0.5504% (0.52 0.02 0.02) = 0.000% HN LYS+ 69 - HB VAL 39 20.89 +/- 0.52 0.000% * 0.8013% (0.76 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LYS+ 69 29.52 +/- 0.54 0.000% * 0.3267% (0.31 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 28.82 +/- 0.74 0.000% * 0.2290% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.83, residual support = 54.9: HN ASP- 70 - HB3 LYS+ 69 3.94 +/- 0.38 99.975% * 98.7415% (0.35 5.83 54.86) = 100.000% kept HN ASP- 52 - HB3 LYS+ 69 16.49 +/- 0.47 0.022% * 0.4191% (0.43 0.02 0.02) = 0.000% HN ASP- 90 - HB3 LYS+ 69 27.82 +/- 1.56 0.001% * 0.4191% (0.43 0.02 0.02) = 0.000% HN ASP- 93 - HB3 LYS+ 69 23.28 +/- 0.63 0.003% * 0.0986% (0.10 0.02 0.02) = 0.000% HN THR 111 - HB3 LYS+ 69 47.77 +/-11.10 0.000% * 0.3217% (0.33 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 6.1, residual support = 57.2: O HN LYS+ 69 - HB3 LYS+ 69 2.62 +/- 0.34 99.999% * 99.0087% (0.30 6.10 57.21) = 100.000% kept HN SER 95 - HB3 LYS+ 69 18.88 +/- 0.71 0.001% * 0.2443% (0.22 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 26.22 +/- 0.39 0.000% * 0.2641% (0.24 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LYS+ 69 29.04 +/- 0.44 0.000% * 0.3836% (0.35 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 28.89 +/- 0.82 0.000% * 0.0993% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.57, support = 5.72, residual support = 52.4: O HN LYS+ 69 - HA LYS+ 69 2.77 +/- 0.02 51.635% * 87.9999% (0.62 6.03 57.21) = 89.667% kept O HN SER 95 - HA SER 95 2.80 +/- 0.09 48.361% * 10.8280% (0.15 3.09 10.45) = 10.333% kept HN LYS+ 69 - HA SER 95 14.93 +/- 0.44 0.002% * 0.1429% (0.30 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 17.97 +/- 0.79 0.001% * 0.1434% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 95 20.07 +/- 0.47 0.000% * 0.0520% (0.11 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 27.60 +/- 0.38 0.000% * 0.3314% (0.70 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 24.69 +/- 0.28 0.000% * 0.1571% (0.33 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 22.21 +/- 0.94 0.000% * 0.0769% (0.16 0.02 0.02) = 0.000% HN ASP- 15 - HA SER 95 28.12 +/- 0.89 0.000% * 0.1622% (0.34 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 27.01 +/- 0.84 0.000% * 0.1062% (0.23 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 6.14, residual support = 57.2: HN LYS+ 69 - QD LYS+ 69 3.99 +/- 0.27 99.998% * 99.4598% (0.30 6.14 57.21) = 100.000% kept HN ASP- 15 - QD LYS+ 69 27.76 +/- 0.44 0.001% * 0.3176% (0.29 0.02 0.02) = 0.000% HN GLU- 89 - QD LYS+ 69 26.53 +/- 0.72 0.001% * 0.2226% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 6.8, residual support = 54.9: HN ASP- 70 - QD LYS+ 69 3.23 +/- 0.61 99.983% * 97.8851% (0.13 6.80 54.86) = 100.000% kept HN ASP- 52 - QD LYS+ 69 15.63 +/- 0.80 0.015% * 0.6293% (0.29 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 69 20.81 +/- 0.82 0.002% * 0.3125% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 69 25.41 +/- 1.50 0.001% * 0.4410% (0.20 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 69 43.13 +/- 9.77 0.000% * 0.6196% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 69 52.50 +/-11.34 0.000% * 0.1124% (0.05 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.42, residual support = 61.4: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.996% * 97.3584% (0.34 5.42 61.44) = 100.000% kept HN ASP- 52 - HA ASP- 70 16.18 +/- 0.33 0.003% * 0.7860% (0.75 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 20.43 +/- 0.79 0.001% * 0.3903% (0.37 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.77 +/- 1.56 0.000% * 0.5509% (0.52 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 48.74 +/-10.09 0.000% * 0.7739% (0.73 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 59.38 +/-12.05 0.000% * 0.1404% (0.13 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 7.13, residual support = 74.3: O HN LEU 71 - HA ASP- 70 3.48 +/- 0.03 99.956% * 96.5072% (0.23 7.13 74.30) = 100.000% kept HN ASP- 30 - HA ASP- 70 13.36 +/- 0.33 0.031% * 0.8766% (0.76 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 18.54 +/- 0.43 0.004% * 0.7322% (0.64 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 18.86 +/- 0.31 0.004% * 0.5670% (0.49 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 23.04 +/- 0.95 0.001% * 0.6365% (0.55 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 20.66 +/- 1.41 0.003% * 0.1186% (0.10 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 37.05 +/- 6.66 0.000% * 0.1352% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 56.70 +/-10.93 0.000% * 0.4267% (0.37 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 7.74, residual support = 74.3: HN LEU 71 - HB3 ASP- 70 3.48 +/- 0.22 99.885% * 98.3001% (0.40 7.74 74.30) = 100.000% kept HN ASP- 30 - HB3 ASP- 70 11.30 +/- 0.44 0.088% * 0.4454% (0.70 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 70 20.14 +/- 0.44 0.003% * 0.4729% (0.74 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 70 17.49 +/- 0.43 0.006% * 0.1984% (0.31 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 70 15.63 +/- 1.26 0.015% * 0.0653% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 70 21.49 +/- 0.96 0.002% * 0.2349% (0.37 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 70 34.94 +/- 6.12 0.000% * 0.1489% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 70 55.10 +/-10.32 0.000% * 0.1341% (0.21 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.03, residual support = 61.4: O HN ASP- 70 - HB3 ASP- 70 3.03 +/- 0.21 99.995% * 99.1494% (0.58 6.03 61.44) = 100.000% kept HN ASP- 55 - HB3 ASP- 70 20.54 +/- 0.40 0.001% * 0.2955% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 70 17.32 +/- 0.43 0.003% * 0.0851% (0.15 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 70 27.39 +/- 5.40 0.001% * 0.2436% (0.43 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 24.48 +/- 1.59 0.000% * 0.2264% (0.40 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 2.88, residual support = 43.9: HN SER 67 - HB3 ASP- 70 2.91 +/- 0.24 99.998% * 99.3122% (0.75 2.88 43.92) = 100.000% kept HN ALA 81 - HB3 ASP- 70 19.14 +/- 0.47 0.001% * 0.5806% (0.63 0.02 0.02) = 0.000% HN VAL 84 - HB3 ASP- 70 22.43 +/- 0.69 0.001% * 0.1072% (0.12 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 5.54, residual support = 43.9: HN SER 67 - HB2 ASP- 70 2.33 +/- 0.16 99.713% * 98.0432% (0.69 5.54 43.92) = 99.999% kept HN SER 67 - HB2 ASP- 63 6.40 +/- 0.52 0.251% * 0.3540% (0.69 0.02 0.02) = 0.001% HN SER 67 - HB2 ASP- 30 9.32 +/- 0.47 0.028% * 0.3540% (0.69 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 30 14.30 +/- 0.39 0.002% * 0.3596% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 63 15.66 +/- 0.45 0.001% * 0.3596% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB3 PHE 16 12.51 +/- 0.53 0.004% * 0.0857% (0.17 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 70 19.51 +/- 0.42 0.000% * 0.3596% (0.70 0.02 0.02) = 0.000% HN SER 67 - HB3 PHE 16 29.84 +/- 0.50 0.000% * 0.0843% (0.16 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.192, support = 7.77, residual support = 227.2: O HN LEU 71 - HA LEU 71 2.89 +/- 0.01 50.057% * 71.2745% (0.23 7.52 222.26) = 73.707% kept O HN LEU 35 - HA LEU 35 2.90 +/- 0.01 49.085% * 25.9257% (0.08 8.47 240.98) = 26.290% kept HN ASP- 30 - HA MET 26 5.87 +/- 0.16 0.724% * 0.1594% (0.20 0.02 0.02) = 0.002% HN LEU 71 - HA MET 26 9.18 +/- 0.15 0.049% * 0.1678% (0.21 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 35 10.67 +/- 0.13 0.020% * 0.1997% (0.25 0.02 0.60) = 0.000% HN ASP- 30 - HA LEU 71 10.97 +/- 0.40 0.017% * 0.1800% (0.22 0.02 0.02) = 0.000% HN THR 2 - HA MET 26 11.34 +/- 2.02 0.025% * 0.0610% (0.08 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 11.55 +/- 0.23 0.012% * 0.0489% (0.06 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 16.82 +/- 0.36 0.001% * 0.2430% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 35 17.09 +/- 0.36 0.001% * 0.2101% (0.26 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 15.87 +/- 0.67 0.002% * 0.0764% (0.09 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.66 +/- 0.35 0.002% * 0.0552% (0.07 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.21 +/- 0.50 0.000% * 0.2695% (0.33 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 17.61 +/- 1.11 0.001% * 0.0689% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 18.40 +/- 0.96 0.001% * 0.0689% (0.09 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 29.83 +/- 7.19 0.000% * 0.1155% (0.14 0.02 0.02) = 0.000% HN ASP- 54 - HA MET 26 23.23 +/- 0.39 0.000% * 0.2152% (0.27 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 22.00 +/- 1.59 0.000% * 0.0764% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 22.21 +/- 0.77 0.000% * 0.0610% (0.08 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 33.08 +/- 6.95 0.000% * 0.1447% (0.18 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 36.40 +/- 5.39 0.000% * 0.1304% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 50.05 +/-10.06 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 52.38 +/-10.68 0.000% * 0.0372% (0.05 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 56.60 +/- 9.69 0.000% * 0.0336% (0.04 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 64.50 +/-11.19 0.000% * 0.0435% (0.05 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 66.49 +/-11.82 0.000% * 0.0544% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 70.38 +/-12.01 0.000% * 0.0491% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.52, residual support = 222.3: O HN LEU 71 - HB2 LEU 71 2.40 +/- 0.03 99.962% * 98.8500% (0.73 7.52 222.26) = 100.000% kept HN ASP- 30 - HB2 LEU 71 9.23 +/- 0.30 0.032% * 0.2497% (0.69 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 71 16.22 +/- 0.29 0.001% * 0.3370% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB2 LEU 71 13.37 +/- 0.32 0.003% * 0.0766% (0.21 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 71 15.67 +/- 1.16 0.001% * 0.0956% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 18.48 +/- 0.88 0.001% * 0.0956% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 71 35.59 +/- 5.80 0.000% * 0.1809% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 55.64 +/- 9.80 0.000% * 0.0465% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 69.52 +/-11.81 0.000% * 0.0680% (0.19 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.74, residual support = 222.3: O HN LEU 71 - HB3 LEU 71 3.58 +/- 0.01 99.624% * 98.8818% (0.73 7.74 222.26) = 99.999% kept HN ASP- 30 - HB3 LEU 71 9.42 +/- 0.37 0.308% * 0.2428% (0.69 0.02 0.02) = 0.001% HN ASP- 54 - HB3 LEU 71 16.03 +/- 0.31 0.012% * 0.3277% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB3 LEU 71 13.33 +/- 0.34 0.038% * 0.0744% (0.21 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 71 17.01 +/- 0.92 0.009% * 0.0930% (0.27 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 71 17.39 +/- 1.18 0.008% * 0.0930% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 71 35.83 +/- 5.37 0.000% * 0.1759% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 56.06 +/- 9.51 0.000% * 0.0452% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 69.91 +/-11.64 0.000% * 0.0662% (0.19 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.747, support = 7.3, residual support = 57.6: HN GLY 72 - HB2 LEU 71 3.29 +/- 0.04 22.086% * 94.8098% (0.86 8.19 67.28) = 84.444% kept HN VAL 73 - HB2 LEU 71 2.67 +/- 0.06 77.903% * 4.9518% (0.15 2.49 5.17) = 15.556% kept HN LYS+ 33 - HB2 LEU 71 11.86 +/- 0.31 0.010% * 0.2384% (0.88 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.275, support = 7.58, residual support = 67.3: O HN GLY 72 - HA LEU 71 3.46 +/- 0.01 78.074% * 98.5460% (0.27 7.58 67.28) = 99.982% kept HN VAL 73 - HA LEU 71 4.34 +/- 0.08 20.160% * 0.0447% (0.05 0.02 5.17) = 0.012% HN LYS+ 33 - HA LEU 35 6.81 +/- 0.06 1.345% * 0.2968% (0.31 0.02 11.43) = 0.005% HN LYS+ 33 - HA MET 26 9.28 +/- 0.21 0.212% * 0.2370% (0.25 0.02 0.02) = 0.001% HN GLY 72 - HA MET 26 10.97 +/- 0.10 0.077% * 0.2303% (0.24 0.02 0.02) = 0.000% HN LYS+ 33 - HA LEU 71 13.82 +/- 0.39 0.020% * 0.2676% (0.28 0.02 0.02) = 0.000% HN VAL 73 - HA MET 26 10.55 +/- 0.14 0.098% * 0.0396% (0.04 0.02 0.02) = 0.000% HN GLY 72 - HA LEU 35 17.75 +/- 0.38 0.004% * 0.2883% (0.30 0.02 0.02) = 0.000% HN VAL 73 - HA LEU 35 15.59 +/- 0.37 0.009% * 0.0496% (0.05 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.227, support = 7.1, residual support = 162.9: O HN MET 26 - HA MET 26 2.75 +/- 0.05 99.043% * 98.0975% (0.23 7.10 162.95) = 99.999% kept HN LYS+ 66 - HA LEU 71 6.24 +/- 0.30 0.759% * 0.0932% (0.08 0.02 50.19) = 0.001% HN LYS+ 66 - HA MET 26 8.18 +/- 0.23 0.147% * 0.0825% (0.07 0.02 0.02) = 0.000% HN MET 26 - HA LEU 71 10.43 +/- 0.21 0.034% * 0.3122% (0.26 0.02 0.02) = 0.000% HN MET 26 - HA LEU 35 14.26 +/- 0.28 0.005% * 0.3462% (0.28 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 71 13.75 +/- 0.58 0.007% * 0.1403% (0.11 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 35 15.23 +/- 0.63 0.004% * 0.1556% (0.13 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 35 16.46 +/- 0.34 0.002% * 0.1034% (0.08 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.26 +/- 0.34 0.001% * 0.1242% (0.10 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.45 +/-12.36 0.000% * 0.1611% (0.13 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 68.43 +/-12.71 0.000% * 0.1819% (0.15 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 64.52 +/-12.47 0.000% * 0.2018% (0.17 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 5.61, residual support = 50.2: HN LYS+ 66 - HG LEU 71 4.09 +/- 0.17 99.989% * 99.8448% (0.95 5.61 50.19) = 100.000% kept HD22 ASN 12 - HG LEU 71 20.33 +/- 1.11 0.007% * 0.0730% (0.20 0.02 0.02) = 0.000% QE PHE 16 - HG LEU 71 22.24 +/- 0.74 0.004% * 0.0822% (0.22 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 8.21, residual support = 65.2: HN GLY 72 - HG LEU 71 4.58 +/- 0.05 65.618% * 93.6076% (0.89 8.38 67.28) = 96.684% kept HN VAL 73 - HG LEU 71 5.10 +/- 0.07 34.172% * 6.1626% (0.15 3.21 5.17) = 3.315% kept HN LYS+ 33 - HG LEU 71 11.97 +/- 0.37 0.210% * 0.2298% (0.91 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 8.06, residual support = 222.3: HN LEU 71 - HG LEU 71 2.59 +/- 0.10 99.917% * 98.9258% (0.75 8.06 222.26) = 100.000% kept HN ASP- 30 - HG LEU 71 8.63 +/- 0.39 0.076% * 0.2332% (0.72 0.02 0.02) = 0.000% HN LEU 35 - HG LEU 71 14.18 +/- 0.36 0.004% * 0.0715% (0.22 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 71 18.64 +/- 0.30 0.001% * 0.3148% (0.97 0.02 0.02) = 0.000% HN THR 2 - HG LEU 71 15.98 +/- 1.40 0.002% * 0.0893% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 71 18.66 +/- 0.84 0.001% * 0.0893% (0.27 0.02 0.02) = 0.000% HN THR 106 - HG LEU 71 34.25 +/- 5.61 0.000% * 0.1690% (0.52 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 71 54.65 +/- 9.59 0.000% * 0.0435% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 68.64 +/-11.64 0.000% * 0.0636% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 0.02, residual support = 1.27: HN LEU 28 - HG LEU 71 4.68 +/- 0.44 99.887% * 11.5938% (0.37 0.02 1.28) = 99.852% kept HN ASP- 55 - HG LEU 71 18.68 +/- 0.24 0.028% * 16.2525% (0.52 0.02 0.02) = 0.040% HN MET 102 - HG LEU 71 23.87 +/- 3.92 0.013% * 30.6178% (0.98 0.02 0.02) = 0.034% HN VAL 39 - HG LEU 71 19.19 +/- 0.39 0.023% * 13.8495% (0.44 0.02 0.02) = 0.027% HN GLN 56 - HG LEU 71 17.92 +/- 0.22 0.036% * 7.7028% (0.25 0.02 0.02) = 0.024% HN SER 103 - HG LEU 71 26.58 +/- 4.68 0.013% * 19.9836% (0.64 0.02 0.02) = 0.023% Distance limit 4.12 A violated in 11 structures by 0.56 A, eliminated. Peak unassigned. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.445, support = 5.25, residual support = 38.6: HN LEU 68 - HG LEU 71 4.56 +/- 0.11 70.987% * 65.1596% (0.48 5.34 44.88) = 82.560% kept HN LYS+ 69 - HG LEU 71 5.30 +/- 0.13 28.788% * 33.9390% (0.27 4.87 9.07) = 17.439% kept HN GLU- 60 - HG LEU 71 12.07 +/- 0.27 0.209% * 0.2639% (0.52 0.02 0.02) = 0.001% HN GLU- 89 - HG LEU 71 23.08 +/- 0.64 0.004% * 0.3834% (0.75 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 71 20.44 +/- 0.39 0.009% * 0.1548% (0.30 0.02 0.02) = 0.000% HN ASP- 15 - HG LEU 71 26.54 +/- 0.37 0.002% * 0.0993% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 3.15, residual support = 14.3: HA SER 67 - QD2 LEU 71 5.07 +/- 0.14 14.843% * 84.3773% (0.99 4.71 23.38) = 60.916% kept HA LEU 61 - QD2 LEU 71 4.05 +/- 0.27 56.943% * 13.4396% (0.99 0.75 0.27) = 37.223% kept HA SER 27 - QD2 LEU 71 4.58 +/- 0.26 27.911% * 1.3676% (0.17 0.44 0.02) = 1.857% HA ARG+ 47 - QD2 LEU 71 9.83 +/- 0.30 0.282% * 0.3308% (0.91 0.02 0.02) = 0.005% HA PRO 17 - QD2 LEU 71 17.47 +/- 0.64 0.009% * 0.2029% (0.56 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 71 17.78 +/- 0.28 0.008% * 0.1345% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 71 20.48 +/- 0.70 0.003% * 0.1473% (0.41 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 2.24, residual support = 8.94: HN ASP- 63 - QD2 LEU 71 3.21 +/- 0.16 99.525% * 97.5672% (0.98 2.24 8.94) = 99.996% kept QE PHE 91 - QD2 LEU 71 8.94 +/- 2.10 0.412% * 0.8417% (0.95 0.02 0.02) = 0.004% HN MET 46 - QD2 LEU 71 11.47 +/- 0.32 0.050% * 0.2425% (0.27 0.02 0.02) = 0.000% HE1 HIS 80 - QD2 LEU 71 15.14 +/- 0.36 0.010% * 0.4938% (0.56 0.02 0.02) = 0.000% QD PHE 16 - QD2 LEU 71 18.27 +/- 0.41 0.003% * 0.8549% (0.97 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 6.12, residual support = 50.2: HN LYS+ 66 - QD2 LEU 71 3.00 +/- 0.23 99.992% * 99.8579% (0.95 6.12 50.19) = 100.000% kept HD22 ASN 12 - QD2 LEU 71 15.52 +/- 0.91 0.006% * 0.0669% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD2 LEU 71 17.98 +/- 0.69 0.002% * 0.0752% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 8.11, residual support = 63.5: HN GLY 72 - QD2 LEU 71 5.05 +/- 0.02 50.106% * 93.5818% (0.88 8.43 67.28) = 93.978% kept HN VAL 73 - QD2 LEU 71 5.08 +/- 0.07 48.488% * 6.1896% (0.15 3.24 5.17) = 6.015% kept HN LYS+ 33 - QD2 LEU 71 9.23 +/- 0.39 1.405% * 0.2286% (0.91 0.02 0.02) = 0.006% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 8.06, residual support = 222.3: HN LEU 71 - QD2 LEU 71 3.91 +/- 0.07 96.145% * 99.1927% (0.93 8.06 222.26) = 99.995% kept HN ASP- 30 - QD2 LEU 71 6.79 +/- 0.42 3.695% * 0.1267% (0.48 0.02 0.02) = 0.005% HN ASP- 54 - QD2 LEU 71 15.46 +/- 0.29 0.026% * 0.2173% (0.82 0.02 0.02) = 0.000% HN GLU- 8 - QD2 LEU 71 12.26 +/- 0.20 0.102% * 0.0401% (0.15 0.02 0.02) = 0.000% HN THR 2 - QD2 LEU 71 15.18 +/- 1.21 0.031% * 0.1267% (0.48 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 71 28.43 +/- 4.14 0.001% * 0.1989% (0.75 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 71 57.33 +/- 9.37 0.000% * 0.0977% (0.37 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 2.69, residual support = 2.69: HN THR 62 - QD2 LEU 71 4.51 +/- 0.11 99.577% * 99.5333% (0.88 2.69 2.69) = 99.998% kept HN ARG+ 78 - QD2 LEU 71 11.25 +/- 0.25 0.423% * 0.4667% (0.56 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.05 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 5.37, residual support = 23.4: HA SER 67 - HG LEU 71 4.29 +/- 0.14 67.427% * 98.7426% (0.91 5.38 23.38) = 99.921% kept HA SER 27 - HG LEU 71 4.95 +/- 0.26 29.002% * 0.1357% (0.34 0.02 0.02) = 0.059% T HA LEU 61 - HG LEU 71 7.09 +/- 0.34 3.501% * 0.3672% (0.91 0.02 0.27) = 0.019% HA ARG+ 47 - HG LEU 71 13.94 +/- 0.32 0.059% * 0.2889% (0.72 0.02 0.02) = 0.000% HA MET 18 - HG LEU 71 21.58 +/- 0.28 0.004% * 0.2413% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 71 21.55 +/- 0.71 0.004% * 0.1357% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - HG LEU 71 25.71 +/- 0.81 0.002% * 0.0886% (0.22 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 7.89, residual support = 222.2: HN LEU 71 - QD1 LEU 71 3.31 +/- 0.05 95.120% * 99.1751% (0.95 7.89 222.26) = 99.993% kept HN ASP- 30 - QD1 LEU 71 5.49 +/- 0.29 4.760% * 0.1294% (0.49 0.02 0.02) = 0.007% HN THR 2 - QD1 LEU 71 12.90 +/- 1.25 0.032% * 0.1294% (0.49 0.02 0.02) = 0.000% HN GLU- 8 - QD1 LEU 71 10.83 +/- 0.20 0.077% * 0.0410% (0.15 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 71 15.35 +/- 0.24 0.010% * 0.2221% (0.84 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 71 27.76 +/- 4.68 0.001% * 0.2032% (0.76 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 71 56.54 +/- 9.32 0.000% * 0.0998% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 5.77, residual support = 44.9: HA LEU 68 - HB2 LEU 71 1.94 +/- 0.05 99.856% * 96.3116% (0.54 5.77 44.88) = 99.999% kept HB3 SER 67 - HB2 LEU 71 6.20 +/- 0.46 0.098% * 0.4048% (0.66 0.02 23.38) = 0.000% HA1 GLY 64 - HB2 LEU 71 7.42 +/- 0.71 0.037% * 0.1639% (0.27 0.02 0.02) = 0.000% QB SER 95 - HB2 LEU 71 9.39 +/- 0.37 0.008% * 0.5688% (0.92 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 71 19.67 +/- 0.45 0.000% * 0.5440% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 71 14.56 +/- 0.34 0.001% * 0.0798% (0.13 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 71 21.39 +/- 0.43 0.000% * 0.5688% (0.92 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 71 19.90 +/- 0.27 0.000% * 0.3337% (0.54 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 71 22.91 +/- 0.82 0.000% * 0.3101% (0.50 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 71 26.18 +/- 4.13 0.000% * 0.2642% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 71 41.53 +/- 7.04 0.000% * 0.4504% (0.73 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.8, residual support = 44.9: HA LEU 68 - HB3 LEU 71 3.55 +/- 0.04 98.465% * 96.4868% (0.92 3.80 44.88) = 99.992% kept HB3 SER 67 - HB3 LEU 71 7.68 +/- 0.38 0.982% * 0.5255% (0.95 0.02 23.38) = 0.005% QB SER 95 - HB3 LEU 71 8.58 +/- 0.40 0.515% * 0.4568% (0.83 0.02 0.02) = 0.002% HA LYS+ 33 - HB3 LEU 71 14.41 +/- 0.40 0.022% * 0.2563% (0.47 0.02 0.02) = 0.000% T HB3 SER 45 - HB3 LEU 71 18.84 +/- 0.30 0.004% * 0.5083% (0.92 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 71 19.26 +/- 0.48 0.004% * 0.4862% (0.88 0.02 0.02) = 0.000% T HB THR 41 - HB3 LEU 71 20.71 +/- 0.44 0.003% * 0.4568% (0.83 0.02 0.02) = 0.000% T HA VAL 38 - HB3 LEU 71 19.71 +/- 0.37 0.003% * 0.2165% (0.39 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 71 22.89 +/- 0.84 0.001% * 0.0813% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 71 41.86 +/- 6.63 0.000% * 0.5255% (0.95 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.36, residual support = 44.1: T HA LEU 68 - HG LEU 71 3.33 +/- 0.08 94.222% * 58.5757% (0.95 7.45 44.88) = 96.300% kept HB3 SER 67 - HG LEU 71 5.42 +/- 0.22 5.234% * 40.5003% (0.99 4.98 23.38) = 3.699% kept QB SER 95 - HG LEU 71 7.96 +/- 0.26 0.524% * 0.1413% (0.86 0.02 0.02) = 0.001% HA LYS+ 33 - HG LEU 71 14.67 +/- 0.39 0.013% * 0.0793% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 71 19.96 +/- 0.36 0.002% * 0.1572% (0.95 0.02 0.02) = 0.000% T HA VAL 39 - HG LEU 71 20.91 +/- 0.46 0.002% * 0.1504% (0.91 0.02 0.02) = 0.000% T HB THR 41 - HG LEU 71 22.13 +/- 0.40 0.001% * 0.1413% (0.86 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 71 20.99 +/- 0.39 0.002% * 0.0670% (0.41 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 71 25.18 +/- 0.80 0.001% * 0.0251% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 71 40.30 +/- 6.79 0.000% * 0.1625% (0.99 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.952, support = 5.41, residual support = 43.6: HA LEU 68 - QD2 LEU 71 4.17 +/- 0.04 75.056% * 53.0822% (0.95 5.46 44.88) = 94.023% kept HB3 SER 67 - QD2 LEU 71 6.45 +/- 0.12 5.459% * 45.7758% (0.98 4.56 23.38) = 5.897% kept QB SER 95 - QD2 LEU 71 5.26 +/- 0.27 19.209% * 0.1746% (0.85 0.02 0.02) = 0.079% HA LYS+ 33 - QD2 LEU 71 11.40 +/- 0.40 0.182% * 0.0980% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 71 14.93 +/- 0.32 0.036% * 0.1943% (0.95 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 71 16.42 +/- 0.43 0.020% * 0.1858% (0.91 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 71 17.11 +/- 0.36 0.016% * 0.1746% (0.85 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 71 16.89 +/- 0.34 0.017% * 0.0828% (0.41 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 71 20.59 +/- 0.68 0.005% * 0.0311% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 71 33.59 +/- 5.13 0.001% * 0.2009% (0.98 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 2.25, residual support = 8.94: HB2 ASP- 63 - QD2 LEU 71 1.90 +/- 0.20 99.116% * 93.8616% (0.82 2.25 8.94) = 99.992% kept HB2 ASP- 70 - QD2 LEU 71 5.07 +/- 0.35 0.788% * 0.8345% (0.82 0.02 74.30) = 0.007% HB2 ASP- 30 - QD2 LEU 71 7.74 +/- 0.45 0.028% * 0.8345% (0.82 0.02 0.02) = 0.000% HG2 MET 26 - QD2 LEU 71 7.27 +/- 0.62 0.046% * 0.2224% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD2 LEU 71 10.67 +/- 0.60 0.004% * 0.6463% (0.64 0.02 0.02) = 0.000% HD3 ARG+ 74 - QD2 LEU 71 10.71 +/- 0.87 0.005% * 0.5656% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD2 LEU 71 11.03 +/- 0.95 0.004% * 0.6463% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD2 LEU 71 10.11 +/- 0.62 0.006% * 0.2491% (0.25 0.02 0.02) = 0.000% HB2 PHE 51 - QD2 LEU 71 11.86 +/- 0.21 0.002% * 0.4107% (0.41 0.02 0.02) = 0.000% HB2 ASP- 54 - QD2 LEU 71 17.69 +/- 0.40 0.000% * 0.2778% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - QD2 LEU 71 21.96 +/- 0.46 0.000% * 0.9222% (0.91 0.02 0.02) = 0.000% HB2 ASP- 55 - QD2 LEU 71 17.43 +/- 0.23 0.000% * 0.1541% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD2 LEU 71 32.12 +/- 4.40 0.000% * 0.3749% (0.37 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 2.25, residual support = 8.94: HB3 ASP- 63 - QD2 LEU 71 2.19 +/- 0.22 99.926% * 98.1614% (0.85 2.25 8.94) = 100.000% kept HB3 ASP- 30 - QD2 LEU 71 9.04 +/- 0.44 0.025% * 0.8055% (0.79 0.02 0.02) = 0.000% QB MET 96 - QD2 LEU 71 8.50 +/- 1.03 0.047% * 0.1762% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - QD2 LEU 71 17.40 +/- 0.34 0.000% * 0.2508% (0.25 0.02 0.02) = 0.000% HB3 ASP- 90 - QD2 LEU 71 16.66 +/- 1.09 0.001% * 0.1552% (0.15 0.02 0.02) = 0.000% QB ASP- 15 - QD2 LEU 71 20.07 +/- 0.53 0.000% * 0.4510% (0.44 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.519, support = 6.1, residual support = 50.2: QD LYS+ 66 - QD2 LEU 71 2.01 +/- 0.39 99.791% * 96.0456% (0.52 6.10 50.19) = 99.999% kept QD LYS+ 58 - QD2 LEU 71 8.27 +/- 1.00 0.051% * 0.5983% (0.99 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 71 7.25 +/- 0.48 0.103% * 0.2682% (0.44 0.02 9.07) = 0.000% HG3 LYS+ 34 - QD2 LEU 71 10.58 +/- 0.91 0.009% * 0.5660% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 71 9.33 +/- 0.25 0.019% * 0.2674% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD2 LEU 71 10.60 +/- 0.61 0.008% * 0.5970% (0.98 0.02 0.02) = 0.000% HB3 GLN 49 - QD2 LEU 71 10.00 +/- 0.29 0.014% * 0.3387% (0.56 0.02 0.02) = 0.000% HB2 LEU 57 - QD2 LEU 71 13.20 +/- 0.32 0.002% * 0.5660% (0.93 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 71 17.29 +/- 0.38 0.001% * 0.1664% (0.27 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 71 43.59 +/- 7.73 0.000% * 0.5865% (0.97 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2451 (1.39, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.504, support = 0.968, residual support = 1.54: HG LEU 28 - QD2 LEU 71 3.49 +/- 0.85 76.179% * 40.3585% (0.56 0.75 1.28) = 71.160% kept QB ALA 65 - QD2 LEU 71 4.59 +/- 0.19 23.152% * 53.7850% (0.37 1.51 2.18) = 28.821% kept HB3 LYS+ 58 - QD2 LEU 71 9.33 +/- 0.25 0.283% * 1.6184% (0.84 0.02 0.02) = 0.011% HB2 ARG+ 74 - QD2 LEU 71 10.29 +/- 0.33 0.163% * 1.6489% (0.85 0.02 0.02) = 0.006% HB3 LEU 7 - QD2 LEU 71 10.21 +/- 0.19 0.174% * 0.3329% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 71 12.66 +/- 0.31 0.049% * 0.3929% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - QD2 LEU 71 52.64 +/- 8.67 0.000% * 1.8633% (0.97 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.818, support = 0.0193, residual support = 0.0193: HB3 LEU 31 - QD2 LEU 71 6.87 +/- 0.43 42.147% * 13.4203% (0.88 0.02 0.02) = 46.500% kept HG12 ILE 48 - QD2 LEU 71 7.26 +/- 0.43 30.241% * 13.8136% (0.91 0.02 0.02) = 34.342% kept HG13 ILE 79 - QD2 LEU 71 8.24 +/- 0.40 14.227% * 8.4720% (0.56 0.02 0.02) = 9.909% kept QG LYS+ 92 - QD2 LEU 71 11.15 +/- 1.12 2.769% * 14.1555% (0.93 0.02 0.02) = 3.222% kept HB3 LYS+ 58 - QD2 LEU 71 9.33 +/- 0.25 6.628% * 4.9994% (0.33 0.02 0.02) = 2.724% kept QG LYS+ 21 - QD2 LEU 71 12.07 +/- 0.49 1.410% * 14.6678% (0.97 0.02 0.02) = 1.700% QG LYS+ 99 - QD2 LEU 71 14.30 +/- 2.02 1.040% * 8.4720% (0.56 0.02 0.02) = 0.724% QG2 THR 10 - QD2 LEU 71 12.66 +/- 0.31 1.056% * 6.2436% (0.41 0.02 0.02) = 0.542% HB3 LYS+ 21 - QD2 LEU 71 14.43 +/- 0.26 0.481% * 8.4720% (0.56 0.02 0.02) = 0.335% QB ALA 116 - QD2 LEU 71 42.83 +/- 7.03 0.002% * 7.2838% (0.48 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 20 structures by 2.34 A, eliminated. Peak unassigned. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.75, residual support = 1.28: QD1 LEU 28 - QD2 LEU 71 2.35 +/- 0.55 100.000% *100.0000% (0.97 0.75 1.28) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.708, support = 0.0188, residual support = 1.2: HB3 LEU 28 - HG LEU 71 5.97 +/- 1.24 91.596% * 10.3884% (0.75 0.02 1.28) = 93.836% kept HG3 LYS+ 58 - HG LEU 71 12.97 +/- 0.45 1.455% * 11.7912% (0.86 0.02 0.02) = 1.691% HB3 LYS+ 58 - HG LEU 71 12.00 +/- 0.21 2.232% * 7.5330% (0.55 0.02 0.02) = 1.658% HB3 LEU 35 - HG LEU 71 14.53 +/- 0.54 0.620% * 13.5631% (0.99 0.02 0.02) = 0.830% HB3 LEU 7 - HG LEU 71 12.13 +/- 0.19 1.999% * 3.0263% (0.22 0.02 0.02) = 0.596% HB2 LYS+ 20 - HG LEU 71 15.80 +/- 0.38 0.426% * 10.3884% (0.75 0.02 0.02) = 0.436% HG3 ARG+ 47 - HG LEU 71 14.73 +/- 0.79 0.657% * 5.5884% (0.41 0.02 0.02) = 0.362% HG2 LYS+ 20 - HG LEU 71 16.81 +/- 0.27 0.293% * 10.8847% (0.79 0.02 0.02) = 0.314% QG2 THR 10 - HG LEU 71 16.11 +/- 0.35 0.371% * 4.2955% (0.31 0.02 0.02) = 0.157% HB3 LYS+ 21 - HG LEU 71 16.26 +/- 0.34 0.348% * 3.3895% (0.25 0.02 0.02) = 0.116% QG LYS+ 109 - HG LEU 71 37.97 +/- 6.09 0.003% * 5.5884% (0.41 0.02 0.02) = 0.002% QG LYS+ 120 - HG LEU 71 66.45 +/-11.00 0.000% * 13.5631% (0.99 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 2455 (0.86, 4.13, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.515, support = 1.32, residual support = 3.01: QD1 LEU 50 - HA1 GLY 72 3.54 +/- 0.19 96.183% * 88.0886% (0.52 1.32 3.01) = 99.966% kept QD1 LEU 68 - HA1 GLY 72 8.07 +/- 0.15 0.721% * 1.5213% (0.59 0.02 13.10) = 0.013% HG LEU 71 - HA1 GLY 72 6.67 +/- 0.02 2.258% * 0.4268% (0.17 0.02 67.28) = 0.011% QD1 LEU 7 - HA1 GLY 72 8.54 +/- 0.46 0.543% * 0.9929% (0.38 0.02 0.02) = 0.006% QG2 ILE 79 - HA1 GLY 72 10.15 +/- 0.31 0.180% * 0.6310% (0.24 0.02 0.02) = 0.001% QD1 ILE 9 - HA1 GLY 72 12.49 +/- 0.45 0.052% * 1.2820% (0.50 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 72 14.97 +/- 0.48 0.018% * 1.1508% (0.45 0.02 0.02) = 0.000% QG2 ILE 9 - HA1 GLY 72 15.19 +/- 0.31 0.016% * 1.1145% (0.43 0.02 0.02) = 0.000% T QD2 LEU 37 - HA1 GLY 72 17.94 +/- 0.78 0.006% * 1.5349% (0.59 0.02 0.02) = 0.000% T QG2 VAL 84 - HA1 GLY 72 15.97 +/- 0.34 0.012% * 0.6881% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HA1 GLY 72 17.69 +/- 0.30 0.006% * 1.1730% (0.45 0.02 0.02) = 0.000% QG2 VAL 39 - HA1 GLY 72 18.35 +/- 0.55 0.005% * 1.0543% (0.41 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 72 50.42 +/- 8.51 0.000% * 0.3417% (0.13 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 1.32, residual support = 3.01: QD1 LEU 50 - HA2 GLY 72 4.44 +/- 0.13 93.340% * 90.9190% (0.59 1.32 3.01) = 99.913% kept QD1 LEU 68 - HA2 GLY 72 7.68 +/- 0.20 3.590% * 1.2026% (0.52 0.02 13.10) = 0.051% QD1 LEU 7 - HA2 GLY 72 8.36 +/- 0.39 2.220% * 1.2026% (0.52 0.02 0.02) = 0.031% QG2 ILE 79 - HA2 GLY 72 10.73 +/- 0.28 0.477% * 0.3087% (0.13 0.02 0.02) = 0.002% QD1 ILE 9 - HA2 GLY 72 12.74 +/- 0.44 0.171% * 0.8409% (0.36 0.02 0.02) = 0.002% QG2 THR 10 - HA2 GLY 72 15.77 +/- 0.47 0.047% * 1.0619% (0.46 0.02 0.02) = 0.001% QG2 ILE 9 - HA2 GLY 72 15.64 +/- 0.38 0.050% * 0.6749% (0.29 0.02 0.02) = 0.000% QD2 LEU 37 - HA2 GLY 72 18.18 +/- 0.73 0.020% * 1.2798% (0.55 0.02 0.02) = 0.000% QG1 VAL 84 - HA2 GLY 72 18.77 +/- 0.25 0.016% * 0.7294% (0.31 0.02 0.02) = 0.000% QG2 VAL 84 - HA2 GLY 72 17.04 +/- 0.30 0.030% * 0.3457% (0.15 0.02 0.02) = 0.000% QG2 VAL 39 - HA2 GLY 72 19.14 +/- 0.46 0.015% * 0.6216% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HA2 GLY 72 17.57 +/- 0.41 0.025% * 0.2428% (0.10 0.02 0.02) = 0.000% QG1 VAL 114 - HA2 GLY 72 50.14 +/- 8.83 0.000% * 0.5700% (0.24 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 1.48, residual support = 5.14: T HG LEU 50 - HA VAL 73 3.45 +/- 0.16 86.676% * 73.5461% (0.90 1.50 5.31) = 96.705% kept HG13 ILE 79 - HA VAL 73 5.10 +/- 0.35 9.463% * 22.7566% (0.40 1.04 0.14) = 3.267% kept HG LEU 31 - HA VAL 73 7.73 +/- 0.84 0.839% * 1.0599% (0.98 0.02 0.02) = 0.013% HB3 LEU 61 - HA VAL 73 7.93 +/- 0.37 0.603% * 0.7714% (0.71 0.02 0.02) = 0.007% HB3 LYS+ 58 - HA VAL 73 6.50 +/- 0.21 2.027% * 0.2002% (0.18 0.02 0.02) = 0.006% HB3 LEU 31 - HA VAL 73 8.78 +/- 0.40 0.337% * 0.1639% (0.15 0.02 0.02) = 0.001% T QG2 THR 10 - HA VAL 73 11.94 +/- 0.46 0.052% * 0.5481% (0.51 0.02 0.02) = 0.000% QG LYS+ 99 - HA VAL 73 22.91 +/- 2.72 0.002% * 0.4367% (0.40 0.02 0.02) = 0.000% QB ALA 116 - HA VAL 73 53.99 +/- 9.59 0.000% * 0.5171% (0.48 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.22, residual support = 20.9: O HN GLY 72 - HA1 GLY 72 2.91 +/- 0.02 99.997% * 99.6112% (0.59 4.22 20.88) = 100.000% kept HN LYS+ 33 - HA1 GLY 72 16.43 +/- 0.41 0.003% * 0.3060% (0.38 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 72 24.49 +/- 0.86 0.000% * 0.0828% (0.10 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 4.22, residual support = 20.9: O HN GLY 72 - HA2 GLY 72 2.31 +/- 0.04 99.999% * 99.5184% (0.52 4.22 20.88) = 100.000% kept HN LYS+ 33 - HA2 GLY 72 16.84 +/- 0.29 0.001% * 0.2040% (0.22 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 25.21 +/- 0.78 0.000% * 0.2040% (0.22 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 24.76 +/- 0.62 0.000% * 0.0736% (0.08 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2460 (4.91, 3.11, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA GLU- 60 - HA VAL 73 9.53 +/- 0.36 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 6.27 A, eliminated. Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.44, residual support = 11.0: QD TYR 77 - HA VAL 73 3.48 +/- 0.16 99.081% * 98.1843% (0.82 2.44 11.05) = 99.994% kept QD TYR 22 - HA VAL 73 8.18 +/- 0.29 0.617% * 0.9126% (0.93 0.02 0.02) = 0.006% HN GLY 59 - HA VAL 73 9.22 +/- 0.24 0.299% * 0.1306% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HA VAL 73 20.04 +/- 1.24 0.003% * 0.7725% (0.78 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2462 (7.68, 3.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 3.95, residual support = 72.3: O HN VAL 73 - HA VAL 73 2.77 +/- 0.05 97.261% * 98.9721% (0.59 3.95 72.35) = 99.991% kept HN GLY 72 - HA VAL 73 5.02 +/- 0.05 2.732% * 0.3104% (0.37 0.02 18.74) = 0.009% HN LYS+ 33 - HA VAL 73 13.81 +/- 0.32 0.006% * 0.7175% (0.85 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 0.0198, residual support = 0.0198: HB3 SER 67 - HB VAL 73 7.16 +/- 0.59 65.852% * 3.4033% (0.12 0.02 0.02) = 43.117% kept HA1 GLY 64 - HB VAL 73 9.68 +/- 0.69 11.579% * 16.2318% (0.57 0.02 0.02) = 36.157% kept HA LEU 31 - HB VAL 73 8.91 +/- 0.42 18.558% * 3.8458% (0.13 0.02 0.02) = 13.731% kept QB SER 95 - HB VAL 73 11.73 +/- 0.55 3.533% * 8.7124% (0.30 0.02 0.02) = 5.923% kept HD2 PRO 17 - HB VAL 73 20.53 +/- 0.83 0.120% * 19.2610% (0.67 0.02 0.02) = 0.446% HA VAL 39 - HB VAL 73 18.74 +/- 0.51 0.206% * 7.2934% (0.25 0.02 0.02) = 0.289% HB THR 41 - HB VAL 73 21.20 +/- 0.51 0.100% * 8.7124% (0.30 0.02 0.02) = 0.168% QB SER 103 - HB VAL 73 27.41 +/- 4.44 0.045% * 18.7542% (0.65 0.02 0.02) = 0.161% HA1 GLY 108 - HB VAL 73 42.35 +/- 7.76 0.005% * 4.3265% (0.15 0.02 0.02) = 0.004% QB SER 113 - HB VAL 73 48.73 +/- 9.47 0.002% * 9.4591% (0.33 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.05, residual support = 35.0: T QE TYR 5 - HB VAL 73 3.67 +/- 0.27 100.000% *100.0000% (0.49 4.05 34.96) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.37, residual support = 35.0: T QD TYR 5 - HB VAL 73 2.79 +/- 0.31 99.955% * 99.6764% (0.46 3.37 34.96) = 100.000% kept QD PHE 51 - HB VAL 73 10.36 +/- 0.24 0.045% * 0.3236% (0.25 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 3.62, residual support = 72.3: O HN VAL 73 - HB VAL 73 2.33 +/- 0.18 97.617% * 99.3642% (0.59 3.62 72.35) = 99.997% kept HN GLY 72 - HB VAL 73 4.36 +/- 0.10 2.378% * 0.1109% (0.12 0.02 18.74) = 0.003% HN LYS+ 33 - HB VAL 73 12.15 +/- 0.34 0.005% * 0.3840% (0.41 0.02 0.02) = 0.000% HN THR 42 - HB VAL 73 20.72 +/- 0.57 0.000% * 0.1410% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.02, residual support = 0.02: HA GLU- 60 - QG1 VAL 73 7.04 +/- 0.37 100.000% *100.0000% (0.70 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 2.81 A, eliminated. Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 3.89, residual support = 72.3: HN VAL 73 - QG1 VAL 73 2.30 +/- 0.25 97.262% * 98.9567% (0.51 3.89 72.35) = 99.991% kept HN GLY 72 - QG1 VAL 73 4.20 +/- 0.24 2.711% * 0.3151% (0.31 0.02 18.74) = 0.009% HN LYS+ 33 - QG1 VAL 73 9.24 +/- 0.25 0.027% * 0.7282% (0.72 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HN THR 14 - QG1 VAL 73 15.56 +/- 0.23 11.589% * 47.0401% (0.83 0.02 0.02) = 31.428% kept HN VAL 38 - QG1 VAL 73 13.08 +/- 0.30 32.977% * 16.0814% (0.28 0.02 0.02) = 30.573% kept HN THR 41 - QG1 VAL 73 15.34 +/- 0.31 12.665% * 30.4982% (0.54 0.02 0.02) = 22.268% kept HE1 HIS 80 - QG1 VAL 73 12.52 +/- 0.35 42.769% * 6.3803% (0.11 0.02 0.02) = 15.732% kept Distance limit 4.72 A violated in 20 structures by 6.14 A, eliminated. Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.719, support = 0.0192, residual support = 0.0192: HN LEU 28 - QG1 VAL 73 5.60 +/- 0.21 95.101% * 12.8158% (0.75 0.02 0.02) = 96.015% kept HN GLN 56 - QG1 VAL 73 10.80 +/- 0.24 1.941% * 14.0071% (0.82 0.02 0.02) = 2.142% HN GLU- 3 - QG1 VAL 73 11.86 +/- 0.46 1.092% * 8.0904% (0.47 0.02 0.02) = 0.696% HN VAL 39 - QG1 VAL 73 13.24 +/- 0.32 0.560% * 11.9361% (0.70 0.02 0.02) = 0.527% HN ASP- 83 - QG1 VAL 73 14.21 +/- 0.33 0.369% * 11.4426% (0.67 0.02 0.02) = 0.332% HN THR 11 - QG1 VAL 73 12.75 +/- 0.26 0.706% * 2.8280% (0.17 0.02 0.02) = 0.157% HN ASN 88 - QG1 VAL 73 17.38 +/- 1.01 0.117% * 6.4067% (0.37 0.02 0.02) = 0.059% HN GLU- 101 - QG1 VAL 73 20.81 +/- 2.79 0.059% * 11.4426% (0.67 0.02 0.02) = 0.053% HN MET 102 - QG1 VAL 73 22.25 +/- 2.98 0.038% * 3.1815% (0.19 0.02 0.02) = 0.009% HN ASP- 105 - QG1 VAL 73 28.47 +/- 4.46 0.016% * 6.4067% (0.37 0.02 0.02) = 0.008% HN ASP- 112 - QG1 VAL 73 42.91 +/- 7.92 0.001% * 11.4426% (0.67 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 0.0191, residual support = 0.0191: HN LEU 61 - QG1 VAL 73 5.79 +/- 0.30 94.500% * 24.3495% (0.83 0.02 0.02) = 95.529% kept HN VAL 82 - QG1 VAL 73 10.54 +/- 0.33 2.641% * 19.6717% (0.67 0.02 0.02) = 2.157% HN LEU 57 - QG1 VAL 73 11.27 +/- 0.25 1.771% * 22.6781% (0.77 0.02 0.02) = 1.668% HN MET 1 - QG1 VAL 73 14.82 +/- 1.32 0.373% * 24.0805% (0.82 0.02 0.02) = 0.373% HN GLU- 19 - QG1 VAL 73 13.17 +/- 0.32 0.714% * 9.2202% (0.31 0.02 0.02) = 0.273% Distance limit 4.55 A violated in 20 structures by 1.23 A, eliminated. Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 1.1, residual support = 10.2: T QB TYR 77 - QG2 VAL 73 2.73 +/- 0.17 91.970% * 12.0460% (0.67 0.75 11.05) = 88.733% kept T HA ARG+ 74 - QG2 VAL 73 4.20 +/- 0.22 7.364% * 13.2353% (0.15 3.67 3.97) = 7.807% kept HD2 ARG+ 74 - QG2 VAL 73 6.46 +/- 0.61 0.581% * 74.2551% (0.75 4.16 3.97) = 3.458% kept HB2 HIS 80 - QG2 VAL 73 8.86 +/- 0.34 0.084% * 0.4635% (0.97 0.02 0.02) = 0.003% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.02: HA GLU- 60 - QG2 VAL 73 8.98 +/- 0.37 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 5.56 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.14, residual support = 35.0: QE TYR 5 - QG2 VAL 73 4.13 +/- 0.11 100.000% *100.0000% (0.44 5.14 34.96) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.87, residual support = 35.0: T QD TYR 5 - QG2 VAL 73 2.35 +/- 0.15 99.886% * 99.7801% (0.40 3.87 34.96) = 100.000% kept T QD PHE 51 - QG2 VAL 73 7.45 +/- 0.30 0.114% * 0.2199% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 2.43, residual support = 11.0: QD TYR 77 - QG2 VAL 73 3.84 +/- 0.16 69.086% * 97.1619% (0.55 2.44 11.05) = 99.534% kept QD TYR 22 - QG2 VAL 73 4.43 +/- 0.24 30.567% * 1.0228% (0.71 0.02 0.02) = 0.464% HN GLY 59 - QG2 VAL 73 9.34 +/- 0.29 0.334% * 0.4347% (0.30 0.02 0.02) = 0.002% HD22 ASN 88 - QG2 VAL 73 16.27 +/- 1.01 0.013% * 1.3806% (0.96 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.373, support = 4.25, residual support = 65.4: HN VAL 73 - QG2 VAL 73 3.66 +/- 0.03 92.010% * 35.9775% (0.33 4.29 72.35) = 87.084% kept HN GLY 72 - QG2 VAL 73 5.53 +/- 0.05 7.726% * 63.5319% (0.63 3.99 18.74) = 12.913% kept HN LYS+ 33 - QG2 VAL 73 9.74 +/- 0.31 0.264% * 0.4906% (0.98 0.02 0.02) = 0.003% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 3.3, residual support = 26.7: T HB3 LEU 68 - HB VAL 73 2.43 +/- 0.61 99.912% * 96.9712% (0.68 3.30 26.67) = 100.000% kept HB3 LYS+ 20 - HB VAL 73 11.02 +/- 0.27 0.026% * 0.5100% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB VAL 73 11.53 +/- 0.44 0.022% * 0.5880% (0.68 0.02 0.02) = 0.000% QG2 THR 2 - HB VAL 73 11.96 +/- 0.62 0.015% * 0.5675% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 13.15 +/- 0.38 0.009% * 0.5071% (0.58 0.02 0.02) = 0.000% QG2 THR 14 - HB VAL 73 16.55 +/- 1.22 0.003% * 0.5764% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB VAL 73 13.90 +/- 0.27 0.006% * 0.1635% (0.19 0.02 0.02) = 0.000% QG2 THR 11 - HB VAL 73 13.66 +/- 0.35 0.007% * 0.1164% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.545, support = 1.21, residual support = 3.95: T HG LEU 50 - QG2 VAL 73 4.02 +/- 0.32 15.846% * 87.8267% (0.67 1.50 5.31) = 73.635% kept T HG13 ILE 79 - QG2 VAL 73 3.01 +/- 0.33 71.730% * 6.6973% (0.19 0.40 0.14) = 25.418% kept HG LEU 31 - QG2 VAL 73 4.45 +/- 0.91 11.544% * 1.4788% (0.85 0.02 0.02) = 0.903% HB3 LEU 61 - QG2 VAL 73 7.23 +/- 0.28 0.396% * 1.6126% (0.93 0.02 0.02) = 0.034% HB3 LYS+ 58 - QG2 VAL 73 7.25 +/- 0.35 0.404% * 0.2835% (0.16 0.02 0.02) = 0.006% QG2 THR 10 - QG2 VAL 73 9.54 +/- 0.29 0.074% * 0.9136% (0.53 0.02 0.02) = 0.004% QG2 THR 85 - QG2 VAL 73 15.70 +/- 0.49 0.004% * 0.4251% (0.24 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 VAL 73 18.22 +/- 2.43 0.002% * 0.3374% (0.19 0.02 0.02) = 0.000% QB ALA 116 - QG2 VAL 73 43.83 +/- 7.96 0.000% * 0.4251% (0.24 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 203.7: O HD3 ARG+ 74 - HB2 ARG+ 74 3.02 +/- 0.86 99.877% * 98.2697% (0.92 6.00 203.66) = 100.000% kept HB2 ASP- 70 - HB2 ARG+ 74 11.82 +/- 0.29 0.064% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 ARG+ 74 13.95 +/- 0.51 0.026% * 0.3517% (0.98 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ARG+ 74 14.58 +/- 0.33 0.019% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ARG+ 74 16.08 +/- 0.44 0.011% * 0.2437% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 ARG+ 74 20.81 +/- 0.62 0.002% * 0.3478% (0.97 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ARG+ 74 23.50 +/- 0.66 0.001% * 0.2009% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 ARG+ 74 31.33 +/- 3.60 0.000% * 0.0987% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.06, residual support = 89.0: HB3 ASP- 75 - HA ARG+ 74 4.59 +/- 0.18 62.565% * 81.7241% (0.70 3.27 95.97) = 90.337% kept HB3 TYR 5 - HA ARG+ 74 5.10 +/- 0.43 35.370% * 15.4400% (0.40 1.09 23.65) = 9.649% kept HB3 ASP- 6 - HA ARG+ 74 8.76 +/- 0.46 1.307% * 0.5396% (0.75 0.02 0.02) = 0.012% HB3 ASP- 70 - HA ARG+ 74 10.01 +/- 0.39 0.617% * 0.1348% (0.19 0.02 0.02) = 0.001% QB ASN 29 - HA ARG+ 74 15.42 +/- 0.42 0.044% * 0.5300% (0.74 0.02 0.02) = 0.000% T HB3 HIS 80 - HA ARG+ 74 15.33 +/- 0.37 0.045% * 0.4133% (0.58 0.02 0.02) = 0.000% QE LYS+ 99 - HA ARG+ 74 25.19 +/- 4.08 0.005% * 0.5360% (0.75 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ARG+ 74 21.36 +/- 1.21 0.007% * 0.3714% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ARG+ 74 17.88 +/- 0.60 0.018% * 0.1070% (0.15 0.02 0.02) = 0.000% QG MET 18 - HA ARG+ 74 17.49 +/- 0.51 0.020% * 0.0834% (0.12 0.02 0.02) = 0.000% QB MET 102 - HA ARG+ 74 28.44 +/- 4.86 0.002% * 0.1204% (0.17 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 3.67, residual support = 3.97: T QG2 VAL 73 - HA ARG+ 74 4.20 +/- 0.22 96.305% * 97.7745% (0.74 3.67 3.97) = 99.980% kept QD1 ILE 79 - HA ARG+ 74 7.98 +/- 0.44 2.254% * 0.5248% (0.73 0.02 0.02) = 0.013% QG2 VAL 4 - HA ARG+ 74 8.65 +/- 0.32 1.318% * 0.5248% (0.73 0.02 0.02) = 0.007% QD1 LEU 57 - HA ARG+ 74 14.84 +/- 0.47 0.054% * 0.5248% (0.73 0.02 0.02) = 0.000% QG1 VAL 82 - HA ARG+ 74 17.06 +/- 0.46 0.022% * 0.4717% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.09 +/- 0.46 0.047% * 0.1794% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.0, residual support = 203.7: O HG2 ARG+ 74 - HB2 ARG+ 74 2.62 +/- 0.27 99.771% * 98.7619% (0.97 6.00 203.66) = 100.000% kept HB3 LEU 68 - HB2 ARG+ 74 7.55 +/- 0.28 0.205% * 0.0588% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 74 14.20 +/- 0.44 0.005% * 0.2669% (0.79 0.02 0.02) = 0.000% HB3 LEU 57 - HB2 ARG+ 74 15.10 +/- 0.31 0.003% * 0.2805% (0.83 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 ARG+ 74 11.81 +/- 0.69 0.014% * 0.0588% (0.17 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 16.06 +/- 0.90 0.002% * 0.0518% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 23.13 +/- 0.51 0.000% * 0.0934% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 44.69 +/- 9.09 0.000% * 0.3241% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 65.30 +/-12.27 0.000% * 0.1037% (0.31 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2484 (0.94, 1.40, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 6.0, residual support = 203.7: O HG3 ARG+ 74 - HB2 ARG+ 74 2.73 +/- 0.17 99.348% * 98.8141% (0.86 6.00 203.66) = 99.999% kept QG1 VAL 73 - HB2 ARG+ 74 6.44 +/- 0.25 0.639% * 0.0845% (0.22 0.02 3.97) = 0.001% QG2 THR 10 - HB2 ARG+ 74 14.20 +/- 0.44 0.005% * 0.3543% (0.93 0.02 0.02) = 0.000% HG LEU 57 - HB2 ARG+ 74 14.59 +/- 0.44 0.005% * 0.3172% (0.83 0.02 0.02) = 0.000% QD1 LEU 37 - HB2 ARG+ 74 18.95 +/- 0.74 0.001% * 0.2608% (0.68 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 17.24 +/- 0.96 0.002% * 0.0845% (0.22 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 21.57 +/- 1.72 0.000% * 0.0845% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 203.7: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.998% * 99.9443% (0.92 6.00 203.66) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 10.52 +/- 0.47 0.002% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2486 (0.93, 0.37, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.0, residual support = 203.7: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.82 +/- 0.29 98.781% * 97.9779% (0.60 6.00 203.66) = 99.997% kept QG1 VAL 73 - HB3 ARG+ 74 6.07 +/- 0.50 1.203% * 0.2414% (0.44 0.02 3.97) = 0.003% QG2 THR 10 - HB3 ARG+ 74 14.68 +/- 0.59 0.006% * 0.4959% (0.91 0.02 0.02) = 0.000% T HG LEU 57 - HB3 ARG+ 74 14.40 +/- 0.83 0.006% * 0.3049% (0.56 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 ARG+ 74 19.24 +/- 0.69 0.001% * 0.4971% (0.92 0.02 0.02) = 0.000% QG1 VAL 39 - HB3 ARG+ 74 17.46 +/- 1.08 0.002% * 0.2414% (0.44 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 20.88 +/- 1.78 0.001% * 0.2414% (0.44 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 6.0, residual support = 203.7: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.54 +/- 0.19 99.741% * 98.5335% (0.79 6.00 203.66) = 100.000% kept HB3 LEU 68 - HB3 ARG+ 74 7.14 +/- 0.37 0.231% * 0.1539% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB3 ARG+ 74 12.45 +/- 0.59 0.008% * 0.1539% (0.37 0.02 0.02) = 0.000% QG2 THR 2 - HB3 ARG+ 74 12.10 +/- 0.68 0.011% * 0.1023% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 14.68 +/- 0.59 0.003% * 0.3333% (0.81 0.02 0.02) = 0.000% HB3 LEU 57 - HB3 ARG+ 74 15.17 +/- 0.70 0.002% * 0.2322% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 14.50 +/- 0.40 0.003% * 0.0633% (0.15 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 19.00 +/- 1.10 0.001% * 0.1140% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB3 ARG+ 74 44.41 +/- 8.95 0.000% * 0.3135% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 203.7: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 99.985% * 98.7429% (0.96 6.00 203.66) = 100.000% kept HB3 LYS+ 58 - HB3 ARG+ 74 8.99 +/- 0.76 0.006% * 0.3079% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB3 ARG+ 74 9.15 +/- 0.99 0.006% * 0.1053% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 11.19 +/- 0.57 0.002% * 0.1529% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 ARG+ 74 14.89 +/- 0.51 0.000% * 0.2849% (0.83 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 13.71 +/- 1.50 0.001% * 0.0597% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 14.68 +/- 0.59 0.000% * 0.0636% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 20.88 +/- 0.44 0.000% * 0.0759% (0.22 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 67.00 +/-12.36 0.000% * 0.2069% (0.60 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.949, support = 7.0, residual support = 317.5: O T QD1 LEU 57 - HG LEU 57 2.10 +/- 0.01 99.640% * 97.4159% (0.95 7.00 317.55) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 5.90 +/- 0.62 0.267% * 0.2747% (0.94 0.02 3.97) = 0.001% QD1 ILE 79 - HG LEU 57 8.20 +/- 0.53 0.030% * 0.2784% (0.95 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 9.15 +/- 0.76 0.017% * 0.2790% (0.95 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.97 +/- 0.96 0.010% * 0.2790% (0.95 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.19 +/- 0.82 0.016% * 0.1723% (0.59 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 11.10 +/- 0.33 0.005% * 0.2741% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.94 +/- 0.70 0.010% * 0.0984% (0.34 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 15.03 +/- 1.00 0.001% * 0.2790% (0.95 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 57 12.95 +/- 0.64 0.002% * 0.0497% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.96 +/- 0.55 0.001% * 0.0986% (0.34 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 14.36 +/- 0.76 0.001% * 0.0498% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.04 +/- 0.98 0.000% * 0.1726% (0.59 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 20.35 +/- 0.30 0.000% * 0.2784% (0.95 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 6.0, residual support = 203.7: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.82 +/- 0.29 99.994% * 99.6685% (0.97 6.00 203.66) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 14.40 +/- 0.83 0.006% * 0.3315% (0.97 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 7.24, residual support = 317.5: O T QD2 LEU 57 - HG LEU 57 2.12 +/- 0.00 99.998% * 99.7239% (0.97 7.24 317.55) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 12.73 +/- 0.98 0.002% * 0.2761% (0.97 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 5.38, residual support = 203.7: O T HB2 ARG+ 74 - HD2 ARG+ 74 3.48 +/- 0.27 99.604% * 98.6009% (0.41 5.38 203.66) = 99.999% kept HB3 LYS+ 58 - HD2 ARG+ 74 11.50 +/- 0.90 0.101% * 0.3427% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD2 ARG+ 74 11.53 +/- 1.53 0.137% * 0.1702% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD2 ARG+ 74 11.54 +/- 1.03 0.106% * 0.1172% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HD2 ARG+ 74 15.40 +/- 1.33 0.019% * 0.3170% (0.36 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 74 15.06 +/- 1.47 0.023% * 0.0665% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 16.59 +/- 0.56 0.009% * 0.0708% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 22.61 +/- 0.47 0.001% * 0.0845% (0.10 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 66.80 +/-13.25 0.000% * 0.2302% (0.26 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.946, support = 6.03, residual support = 208.1: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 95.862% * 50.5580% (0.95 6.00 203.66) = 96.077% kept O T HB3 LEU 57 - HG LEU 57 3.00 +/- 0.14 4.109% * 48.1510% (0.81 6.72 317.55) = 3.923% kept HB3 LEU 68 - HG3 ARG+ 74 7.36 +/- 0.63 0.020% * 0.0301% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.94 +/- 0.70 0.003% * 0.1363% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.37 +/- 0.95 0.003% * 0.0300% (0.17 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 15.73 +/- 0.96 0.000% * 0.1682% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.96 +/- 0.55 0.000% * 0.1366% (0.77 0.02 0.02) = 0.000% T HG13 ILE 48 - HG LEU 57 12.49 +/- 0.54 0.001% * 0.0265% (0.15 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 16.87 +/- 1.08 0.000% * 0.1436% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 14.02 +/- 0.97 0.000% * 0.0301% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 16.18 +/- 0.74 0.000% * 0.0300% (0.17 0.02 0.02) = 0.000% T HG13 ILE 48 - HG3 ARG+ 74 16.98 +/- 1.34 0.000% * 0.0265% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 19.70 +/- 0.48 0.000% * 0.0477% (0.27 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 23.83 +/- 0.82 0.000% * 0.0478% (0.27 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 44.15 +/- 9.11 0.000% * 0.1659% (0.94 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 46.87 +/- 7.82 0.000% * 0.1656% (0.93 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 64.69 +/-12.20 0.000% * 0.0531% (0.30 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 67.87 +/-11.32 0.000% * 0.0529% (0.30 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2494 (0.93, 1.16, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.589, support = 6.0, residual support = 203.7: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 99.918% * 97.5825% (0.59 6.00 203.66) = 100.000% kept QG1 VAL 73 - HG2 ARG+ 74 7.26 +/- 0.57 0.023% * 0.2404% (0.44 0.02 3.97) = 0.000% QG1 VAL 39 - HG13 ILE 48 6.97 +/- 0.49 0.028% * 0.0415% (0.08 0.02 0.02) = 0.000% QG1 VAL 73 - HG13 ILE 48 7.29 +/- 0.65 0.024% * 0.0415% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 48 9.92 +/- 0.35 0.003% * 0.0852% (0.15 0.02 0.02) = 0.000% QD1 LEU 37 - HG13 ILE 48 11.57 +/- 0.58 0.001% * 0.0854% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 16.02 +/- 0.36 0.000% * 0.4939% (0.89 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 12.59 +/- 1.99 0.002% * 0.0415% (0.08 0.02 0.02) = 0.000% T HG LEU 57 - HG2 ARG+ 74 15.73 +/- 0.96 0.000% * 0.3036% (0.55 0.02 0.02) = 0.000% T HG LEU 57 - HG13 ILE 48 12.49 +/- 0.54 0.001% * 0.0524% (0.09 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 20.30 +/- 0.76 0.000% * 0.4951% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 18.77 +/- 0.92 0.000% * 0.2404% (0.44 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 21.69 +/- 1.90 0.000% * 0.2404% (0.44 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HG13 ILE 48 16.98 +/- 1.34 0.000% * 0.0561% (0.10 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.0, residual support = 203.7: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.54 +/- 0.19 98.590% * 99.7490% (0.67 6.00 203.66) = 100.000% kept QD2 LEU 31 - HG13 ILE 48 5.74 +/- 0.83 1.397% * 0.0285% (0.06 0.02 0.02) = 0.000% QD2 LEU 31 - HG2 ARG+ 74 11.83 +/- 0.65 0.012% * 0.1651% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 74 - HG13 ILE 48 15.82 +/- 0.88 0.002% * 0.0574% (0.12 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.02, residual support = 0.02: HA GLU- 60 - HA ARG+ 74 14.43 +/- 0.40 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 4.02 A violated in 20 structures by 10.40 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.15, residual support = 23.7: T QE TYR 5 - HA ARG+ 74 2.87 +/- 0.29 100.000% *100.0000% (0.73 5.15 23.65) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 5.15, residual support = 23.7: T QD TYR 5 - HA ARG+ 74 3.35 +/- 0.28 99.952% * 99.8348% (0.31 5.15 23.65) = 100.000% kept T QD PHE 51 - HA ARG+ 74 12.13 +/- 0.32 0.048% * 0.1652% (0.13 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 7.04, residual support = 96.0: O HN ASP- 75 - HA ARG+ 74 2.95 +/- 0.19 98.143% * 99.3780% (0.49 7.04 95.97) = 99.996% kept HN TYR 77 - HA ARG+ 74 5.74 +/- 0.31 1.841% * 0.1958% (0.34 0.02 41.00) = 0.004% HN LYS+ 21 - HA ARG+ 74 12.98 +/- 0.52 0.014% * 0.0765% (0.13 0.02 0.02) = 0.000% HE21 GLN 56 - HA ARG+ 74 17.49 +/- 1.42 0.003% * 0.3497% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB2 ARG+ 74 14.18 +/- 0.34 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.69 A violated in 20 structures by 9.49 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.983, support = 8.0, residual support = 96.0: HN ASP- 75 - HB2 ARG+ 74 2.22 +/- 0.34 96.772% * 99.4568% (0.98 8.00 95.97) = 99.992% kept HN TYR 77 - HB2 ARG+ 74 4.15 +/- 0.22 3.226% * 0.2249% (0.89 0.02 41.00) = 0.008% HE21 GLN 56 - HB2 ARG+ 74 14.93 +/- 1.36 0.002% * 0.2486% (0.98 0.02 0.02) = 0.000% HD21 ASN 88 - HB2 ARG+ 74 25.00 +/- 0.59 0.000% * 0.0697% (0.28 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 5.55, residual support = 41.0: T QE TYR 77 - HB2 ARG+ 74 2.76 +/- 0.38 100.000% *100.0000% (0.56 5.55 41.00) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB3 ARG+ 74 13.74 +/- 0.93 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.31 A violated in 20 structures by 9.43 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.35, residual support = 41.0: T QE TYR 77 - HB3 ARG+ 74 2.46 +/- 0.63 100.000% *100.0000% (0.79 6.35 41.00) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.69, residual support = 41.0: QD TYR 77 - HB3 ARG+ 74 2.75 +/- 0.47 99.938% * 98.0301% (0.72 2.69 41.00) = 100.000% kept QD TYR 22 - HB3 ARG+ 74 10.58 +/- 0.34 0.046% * 0.8709% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HB3 ARG+ 74 12.35 +/- 0.83 0.015% * 0.1987% (0.20 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 ARG+ 74 24.38 +/- 1.46 0.000% * 0.9004% (0.89 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.855, support = 7.06, residual support = 94.4: HN ASP- 75 - HB3 ARG+ 74 3.18 +/- 0.64 93.226% * 71.0007% (0.86 7.16 95.97) = 97.145% kept HN TYR 77 - HB3 ARG+ 74 5.27 +/- 0.24 6.758% * 28.7787% (0.68 3.67 41.00) = 2.855% kept HE21 GLN 56 - HB3 ARG+ 74 15.28 +/- 1.61 0.015% * 0.2206% (0.96 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 3.34, residual support = 41.0: QE TYR 77 - HG2 ARG+ 74 3.56 +/- 0.76 99.935% * 99.8967% (0.78 3.34 41.00) = 100.000% kept QE TYR 77 - HG13 ILE 48 13.14 +/- 0.52 0.065% * 0.1033% (0.13 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.16, residual support = 96.0: HN ASP- 75 - HG2 ARG+ 74 3.58 +/- 0.71 96.123% * 99.0948% (0.94 7.16 95.97) = 99.989% kept HN TYR 77 - HG2 ARG+ 74 6.55 +/- 0.37 3.672% * 0.2862% (0.97 0.02 41.00) = 0.011% HE21 GLN 56 - HG2 ARG+ 74 16.15 +/- 1.84 0.025% * 0.2488% (0.84 0.02 0.02) = 0.000% HD21 ASN 88 - HG13 ILE 48 12.09 +/- 0.72 0.108% * 0.0241% (0.08 0.02 0.02) = 0.000% HN TYR 77 - HG13 ILE 48 14.48 +/- 0.78 0.035% * 0.0494% (0.17 0.02 0.02) = 0.000% HN ASP- 75 - HG13 ILE 48 16.75 +/- 0.88 0.015% * 0.0477% (0.16 0.02 0.02) = 0.000% HE21 GLN 56 - HG13 ILE 48 19.89 +/- 1.01 0.005% * 0.0429% (0.15 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 17.08 +/- 0.72 0.014% * 0.0098% (0.03 0.02 0.02) = 0.000% HD21 ASN 88 - HG2 ARG+ 74 26.79 +/- 0.81 0.001% * 0.1396% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 24.84 +/- 1.00 0.002% * 0.0568% (0.19 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2510 (4.38, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.96, support = 9.79, residual support = 191.7: HA LYS+ 58 - HG LEU 57 4.46 +/- 0.35 88.473% * 98.1777% (0.96 9.79 191.75) = 99.991% kept HA VAL 4 - HG3 ARG+ 74 9.49 +/- 1.01 1.332% * 0.1818% (0.87 0.02 0.02) = 0.003% HA GLN 56 - HG LEU 57 6.77 +/- 0.08 7.654% * 0.0312% (0.15 0.02 66.73) = 0.003% HA ASP- 70 - HG3 ARG+ 74 8.79 +/- 0.88 1.816% * 0.1229% (0.59 0.02 0.02) = 0.003% HA LYS+ 58 - HG3 ARG+ 74 12.44 +/- 1.26 0.243% * 0.2009% (0.96 0.02 0.02) = 0.001% HB2 SER 67 - HG3 ARG+ 74 11.53 +/- 0.79 0.331% * 0.0987% (0.47 0.02 0.02) = 0.000% HA ASP- 70 - HG LEU 57 17.18 +/- 0.51 0.028% * 0.1227% (0.59 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 18.53 +/- 0.77 0.019% * 0.1392% (0.67 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.50 +/- 0.37 0.007% * 0.1814% (0.87 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 20.68 +/- 0.46 0.010% * 0.1389% (0.67 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 16.27 +/- 0.95 0.042% * 0.0313% (0.15 0.02 0.02) = 0.000% HA ALA 65 - HG3 ARG+ 74 17.72 +/- 0.84 0.024% * 0.0505% (0.24 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 20.60 +/- 0.53 0.010% * 0.0985% (0.47 0.02 0.02) = 0.000% HA ALA 65 - HG LEU 57 19.90 +/- 0.47 0.012% * 0.0504% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 50.41 +/-10.25 0.000% * 0.1871% (0.90 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 53.64 +/- 8.45 0.000% * 0.1867% (0.89 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 1 structures by 0.06 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.329, support = 0.0199, residual support = 5.08: HA GLU- 60 - HG LEU 57 5.99 +/- 0.50 99.550% * 49.9444% (0.33 0.02 5.10) = 99.549% kept HA GLU- 60 - HG3 ARG+ 74 15.20 +/- 1.13 0.450% * 50.0556% (0.33 0.02 0.02) = 0.451% Distance limit 4.86 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 9.89, residual support = 144.9: HN GLY 59 - HG LEU 57 2.31 +/- 0.33 99.971% * 99.6264% (0.78 9.89 144.89) = 100.000% kept HE22 GLN 56 - HG LEU 57 9.73 +/- 0.81 0.025% * 0.0858% (0.33 0.02 66.73) = 0.000% HN GLY 59 - HG3 ARG+ 74 13.99 +/- 1.23 0.003% * 0.2019% (0.78 0.02 0.02) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 17.80 +/- 1.77 0.001% * 0.0860% (0.33 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.16, residual support = 96.0: HN ASP- 75 - HG3 ARG+ 74 3.27 +/- 1.08 95.193% * 98.2773% (0.94 7.16 95.97) = 99.986% kept HN TYR 77 - HG3 ARG+ 74 6.47 +/- 0.47 3.912% * 0.2838% (0.97 0.02 41.00) = 0.012% HE21 GLN 56 - HG LEU 57 9.28 +/- 1.29 0.772% * 0.2462% (0.84 0.02 66.73) = 0.002% HN TYR 77 - HG LEU 57 13.61 +/- 0.24 0.051% * 0.2832% (0.97 0.02 0.02) = 0.000% HE21 GLN 56 - HG3 ARG+ 74 16.76 +/- 1.71 0.024% * 0.2467% (0.84 0.02 0.02) = 0.000% HN ASP- 75 - HG LEU 57 16.38 +/- 0.56 0.018% * 0.2739% (0.93 0.02 0.02) = 0.000% HD21 ASN 88 - HG LEU 57 16.03 +/- 0.90 0.019% * 0.1381% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG LEU 57 19.15 +/- 1.14 0.009% * 0.0562% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HG3 ARG+ 74 26.61 +/- 1.10 0.001% * 0.1384% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG3 ARG+ 74 24.63 +/- 1.00 0.002% * 0.0563% (0.19 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 15.19 +/- 1.02 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 10.82 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.52, residual support = 23.7: QE TYR 5 - HD2 ARG+ 74 3.99 +/- 0.34 100.000% *100.0000% (0.37 2.52 23.65) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 6.56, residual support = 96.0: HN ASP- 75 - HD2 ARG+ 74 3.68 +/- 0.91 97.378% * 99.3384% (0.43 6.56 95.97) = 99.993% kept HN TYR 77 - HD2 ARG+ 74 7.14 +/- 0.56 2.600% * 0.2739% (0.39 0.02 41.00) = 0.007% HE21 GLN 56 - HD2 ARG+ 74 17.42 +/- 1.63 0.021% * 0.3027% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD2 ARG+ 74 27.39 +/- 0.89 0.001% * 0.0849% (0.12 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 7.16, residual support = 96.0: HN ASP- 75 - HD3 ARG+ 74 3.10 +/- 1.02 98.428% * 99.3933% (0.43 7.16 95.97) = 99.996% kept HN TYR 77 - HD3 ARG+ 74 6.51 +/- 1.10 1.562% * 0.2512% (0.39 0.02 41.00) = 0.004% HE21 GLN 56 - HD3 ARG+ 74 17.07 +/- 1.71 0.009% * 0.2776% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 ARG+ 74 27.13 +/- 0.77 0.001% * 0.0779% (0.12 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 8.06, residual support = 317.5: HN LEU 57 - HG LEU 57 4.32 +/- 0.07 96.831% * 98.4571% (0.92 8.06 317.55) = 99.994% kept HN LEU 61 - HG LEU 57 7.92 +/- 0.53 2.750% * 0.1774% (0.67 0.02 0.02) = 0.005% HN VAL 82 - HG LEU 57 12.09 +/- 0.67 0.215% * 0.0969% (0.36 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 14.22 +/- 1.12 0.089% * 0.1778% (0.67 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 16.18 +/- 1.07 0.039% * 0.2449% (0.92 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 16.33 +/- 1.66 0.043% * 0.1675% (0.63 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 18.85 +/- 0.82 0.015% * 0.2073% (0.78 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.31 +/- 0.42 0.009% * 0.2068% (0.78 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 20.24 +/- 0.91 0.010% * 0.0972% (0.36 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 29.35 +/- 1.60 0.001% * 0.1671% (0.63 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 10.0, residual support = 191.7: HN LYS+ 58 - HG LEU 57 3.56 +/- 0.25 99.886% * 99.3433% (0.70 10.00 191.75) = 100.000% kept HN LYS+ 58 - HG3 ARG+ 74 12.80 +/- 1.14 0.057% * 0.1991% (0.70 0.02 0.02) = 0.000% HN THR 10 - HG LEU 57 13.25 +/- 0.57 0.048% * 0.2285% (0.81 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.16 +/- 0.66 0.009% * 0.2291% (0.81 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.72, residual support = 38.3: O T HA ASP- 75 - HB2 ASP- 75 2.67 +/- 0.30 99.898% * 96.6023% (0.77 2.72 38.28) = 99.999% kept HA LYS+ 69 - HB2 ASP- 75 9.29 +/- 0.57 0.090% * 0.4686% (0.51 0.02 0.02) = 0.000% HA ASP- 55 - HB2 ASP- 75 13.53 +/- 0.28 0.007% * 0.7100% (0.77 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 75 18.05 +/- 0.44 0.001% * 0.4101% (0.44 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 19.68 +/- 0.56 0.001% * 0.3526% (0.38 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 17.79 +/- 0.46 0.001% * 0.1433% (0.15 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 23.55 +/- 0.69 0.000% * 0.7179% (0.78 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 21.82 +/- 0.51 0.000% * 0.4686% (0.51 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 20.64 +/- 0.43 0.001% * 0.1268% (0.14 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.94, residual support = 38.3: O T HA ASP- 75 - HB3 ASP- 75 2.51 +/- 0.12 99.883% * 96.6468% (0.77 2.94 38.28) = 99.999% kept HA LYS+ 69 - HB3 ASP- 75 8.02 +/- 0.47 0.105% * 0.5813% (0.68 0.02 0.02) = 0.001% T HA ASP- 55 - HB3 ASP- 75 14.39 +/- 0.32 0.003% * 0.5598% (0.65 0.02 0.02) = 0.000% HB2 SER 67 - HB3 ASP- 75 12.64 +/- 0.73 0.007% * 0.1034% (0.12 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 75 16.77 +/- 0.53 0.001% * 0.5366% (0.63 0.02 0.02) = 0.000% T HA ASN 29 - HB3 ASP- 75 18.86 +/- 0.59 0.001% * 0.4866% (0.57 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 22.60 +/- 0.77 0.000% * 0.5813% (0.68 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 19.48 +/- 0.57 0.000% * 0.2286% (0.27 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 21.91 +/- 0.42 0.000% * 0.2755% (0.32 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 2.94, residual support = 38.6: O T HB3 ASP- 75 - HA ASP- 75 2.51 +/- 0.12 91.155% * 37.7954% (0.90 2.94 38.28) = 92.812% kept HB3 ASP- 6 - HA ASP- 75 4.41 +/- 0.38 3.993% * 34.5575% (0.67 3.62 22.22) = 3.717% kept HB3 TYR 5 - HA ASP- 75 4.22 +/- 0.41 4.844% * 26.5965% (0.93 2.02 65.40) = 3.471% kept HB3 HIS 80 - HA ASP- 75 13.79 +/- 0.15 0.003% * 0.2777% (0.98 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 75 14.46 +/- 0.44 0.003% * 0.1464% (0.52 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.48 +/- 0.54 0.001% * 0.1688% (0.59 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 22.56 +/- 1.22 0.000% * 0.2777% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 26.51 +/- 3.86 0.000% * 0.1800% (0.63 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 2.72, residual support = 38.3: O T HB2 ASP- 75 - HA ASP- 75 2.67 +/- 0.30 99.999% * 98.7811% (0.82 2.72 38.28) = 100.000% kept HB2 ASP- 44 - HA ASP- 75 25.08 +/- 0.57 0.000% * 0.5272% (0.59 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 23.14 +/- 1.57 0.000% * 0.1720% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 75 34.86 +/- 5.87 0.000% * 0.1935% (0.22 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 48.38 +/-10.43 0.000% * 0.3262% (0.37 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.83, residual support = 65.4: QD TYR 5 - HB2 ASP- 75 3.94 +/- 0.14 99.921% * 99.7105% (0.72 4.83 65.40) = 100.000% kept QD PHE 51 - HB2 ASP- 75 13.01 +/- 0.26 0.079% * 0.2895% (0.51 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 4.98, residual support = 37.0: O HN ASP- 75 - HB2 ASP- 75 3.27 +/- 0.47 91.389% * 67.6435% (0.65 5.06 38.28) = 95.728% kept HN TYR 77 - HB2 ASP- 75 5.05 +/- 0.13 8.606% * 32.0539% (0.51 3.10 9.12) = 4.272% kept HE21 GLN 56 - HB2 ASP- 75 17.97 +/- 1.05 0.005% * 0.3026% (0.74 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 4.06, residual support = 18.9: HN ASP- 6 - HB2 ASP- 75 3.17 +/- 0.82 63.698% * 49.4973% (0.57 3.87 22.22) = 63.389% kept HN GLY 76 - HB2 ASP- 75 3.46 +/- 0.44 36.291% * 50.1771% (0.51 4.40 13.21) = 36.611% kept HN HIS 80 - HB2 ASP- 75 14.39 +/- 0.30 0.010% * 0.3256% (0.72 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.37, residual support = 65.4: T QD TYR 5 - HB3 ASP- 75 2.50 +/- 0.32 99.994% * 99.7566% (0.78 7.37 65.40) = 100.000% kept T QD PHE 51 - HB3 ASP- 75 13.36 +/- 0.30 0.006% * 0.2434% (0.70 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 5.79, residual support = 38.3: O HN ASP- 75 - HB3 ASP- 75 2.82 +/- 0.41 97.500% * 99.2608% (0.77 5.79 38.28) = 99.992% kept HN TYR 77 - HB3 ASP- 75 5.47 +/- 0.05 2.499% * 0.3032% (0.68 0.02 9.12) = 0.008% HE21 GLN 56 - HB3 ASP- 75 18.64 +/- 1.19 0.002% * 0.3488% (0.78 0.02 0.02) = 0.000% HD21 ASN 88 - HB3 ASP- 75 26.51 +/- 0.49 0.000% * 0.0872% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.716, support = 4.94, residual support = 20.8: HN ASP- 6 - HB3 ASP- 75 3.28 +/- 0.51 79.962% * 56.8269% (0.72 5.10 22.22) = 84.090% kept HN GLY 76 - HB3 ASP- 75 4.19 +/- 0.20 20.025% * 42.9315% (0.68 4.10 13.21) = 15.910% kept HN HIS 80 - HB3 ASP- 75 14.48 +/- 0.27 0.013% * 0.2416% (0.78 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.97, residual support = 65.4: HA TYR 5 - HA ASP- 75 2.89 +/- 0.14 99.460% * 99.7976% (0.95 4.97 65.40) = 99.999% kept HA LYS+ 21 - HA ASP- 75 6.99 +/- 0.24 0.540% * 0.2024% (0.48 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 6.32, residual support = 65.4: T QD TYR 5 - HA ASP- 75 3.46 +/- 0.16 99.913% * 99.7789% (0.90 6.32 65.40) = 100.000% kept QD PHE 51 - HA ASP- 75 11.27 +/- 0.33 0.087% * 0.2211% (0.63 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.962, support = 5.29, residual support = 32.5: O HN ASP- 75 - HA ASP- 75 2.87 +/- 0.07 69.689% * 63.5376% (0.96 5.79 38.28) = 80.176% kept HN TYR 77 - HA ASP- 75 3.31 +/- 0.05 30.308% * 36.1222% (0.97 3.26 9.12) = 19.824% kept HE21 GLN 56 - HA ASP- 75 16.99 +/- 1.06 0.002% * 0.2007% (0.88 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 20.30 +/- 0.69 0.001% * 0.0392% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HA ASP- 75 24.08 +/- 0.42 0.000% * 0.1003% (0.44 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.953, support = 0.02, residual support = 0.02: HN SER 67 - HA ASP- 75 13.84 +/- 0.51 59.211% * 51.1665% (0.97 0.02 0.02) = 60.333% kept HN ALA 81 - HA ASP- 75 14.73 +/- 0.33 40.789% * 48.8335% (0.93 0.02 0.02) = 39.667% kept Distance limit 3.62 A violated in 20 structures by 9.06 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 5.21, residual support = 17.1: O HN GLY 76 - HA ASP- 75 2.32 +/- 0.03 63.474% * 43.4336% (0.98 4.62 13.21) = 57.237% kept HN ASP- 6 - HA ASP- 75 2.61 +/- 0.37 36.523% * 56.3974% (0.98 6.00 22.22) = 42.763% kept HN HIS 80 - HA ASP- 75 12.03 +/- 0.22 0.003% * 0.1690% (0.88 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.22, residual support = 36.2: O HN TYR 77 - HA1 GLY 76 3.50 +/- 0.01 96.182% * 98.7381% (0.94 4.22 36.20) = 99.984% kept HN ASP- 75 - HA1 GLY 76 6.02 +/- 0.16 3.792% * 0.3964% (0.80 0.02 13.21) = 0.016% HE21 GLN 56 - HA1 GLY 76 14.68 +/- 0.84 0.019% * 0.3202% (0.64 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 76 17.87 +/- 0.80 0.006% * 0.1858% (0.37 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 23.41 +/- 0.40 0.001% * 0.3595% (0.72 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.5, residual support = 18.5: O HN GLY 76 - HA1 GLY 76 2.34 +/- 0.01 98.813% * 98.9272% (0.99 3.50 18.45) = 99.993% kept HN ASP- 6 - HA1 GLY 76 4.98 +/- 0.35 1.181% * 0.5650% (0.99 0.02 21.78) = 0.007% HN HIS 80 - HA1 GLY 76 11.76 +/- 0.18 0.006% * 0.5078% (0.89 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.984, support = 4.17, residual support = 35.2: O HN TYR 77 - HA2 GLY 76 3.17 +/- 0.01 79.049% * 56.6779% (0.98 4.22 36.20) = 95.782% kept HN ASP- 75 - HA2 GLY 76 5.11 +/- 0.18 4.651% * 42.1441% (0.97 3.17 13.21) = 4.191% kept HD21 ASN 88 - QA GLY 86 4.64 +/- 0.87 15.012% * 0.0841% (0.31 0.02 0.13) = 0.027% HD21 ASN 88 - QA GLY 87 6.33 +/- 0.31 1.260% * 0.0142% (0.05 0.02 1.80) = 0.000% HE21 GLN 56 - HA2 GLY 76 13.92 +/- 0.96 0.013% * 0.2432% (0.89 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 14.97 +/- 0.61 0.007% * 0.0328% (0.12 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 86 23.80 +/- 0.64 0.000% * 0.1859% (0.68 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 76 19.20 +/- 0.86 0.002% * 0.0475% (0.17 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 24.10 +/- 1.34 0.000% * 0.1682% (0.62 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 24.23 +/- 0.43 0.000% * 0.1216% (0.45 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 26.79 +/- 0.75 0.000% * 0.1839% (0.67 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 17.19 +/- 0.40 0.003% * 0.0056% (0.02 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 23.03 +/- 1.66 0.001% * 0.0285% (0.10 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 24.26 +/- 0.97 0.000% * 0.0315% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 27.17 +/- 1.02 0.000% * 0.0311% (0.11 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 3.61, residual support = 18.4: O HN GLY 76 - HA2 GLY 76 2.94 +/- 0.00 97.970% * 97.3996% (0.86 3.61 18.45) = 99.988% kept HN ASP- 6 - HA2 GLY 76 5.67 +/- 0.31 2.000% * 0.5743% (0.92 0.02 21.78) = 0.012% HN HIS 80 - HA2 GLY 76 12.26 +/- 0.19 0.019% * 0.6222% (0.99 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 86 15.20 +/- 0.70 0.005% * 0.4303% (0.69 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 15.54 +/- 0.96 0.005% * 0.0728% (0.12 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 24.74 +/- 0.62 0.000% * 0.3733% (0.60 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 25.52 +/- 0.64 0.000% * 0.3972% (0.63 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 25.54 +/- 0.89 0.000% * 0.0632% (0.10 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 26.57 +/- 0.84 0.000% * 0.0672% (0.11 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 1.56, residual support = 21.0: HB3 ASP- 6 - HA1 GLY 76 3.75 +/- 0.21 92.856% * 40.1021% (0.97 1.50 21.78) = 91.488% kept HB3 ASP- 75 - HA1 GLY 76 5.96 +/- 0.15 6.045% * 57.2565% (0.96 2.18 13.21) = 8.503% kept HB3 TYR 5 - HA1 GLY 76 8.19 +/- 0.44 0.957% * 0.3309% (0.60 0.02 11.33) = 0.008% HB3 HIS 80 - HA1 GLY 76 12.57 +/- 0.17 0.069% * 0.4556% (0.83 0.02 0.02) = 0.001% QG MET 18 - HA1 GLY 76 13.12 +/- 0.43 0.053% * 0.1080% (0.20 0.02 0.02) = 0.000% QB ASN 29 - HA1 GLY 76 19.14 +/- 0.42 0.005% * 0.5160% (0.94 0.02 0.02) = 0.000% HB3 ASP- 70 - HA1 GLY 76 17.67 +/- 0.33 0.009% * 0.1080% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 76 24.44 +/- 1.27 0.001% * 0.4169% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA1 GLY 76 19.89 +/- 0.54 0.004% * 0.0842% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 76 29.31 +/- 3.59 0.001% * 0.5264% (0.96 0.02 0.02) = 0.000% QB MET 102 - HA1 GLY 76 32.34 +/- 4.24 0.000% * 0.0955% (0.17 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.713, support = 1.61, residual support = 19.2: HB3 ASP- 6 - HA2 GLY 76 5.09 +/- 0.18 62.291% * 50.8434% (0.80 1.50 21.78) = 69.948% kept HB3 ASP- 75 - HA2 GLY 76 5.67 +/- 0.05 32.658% * 41.6386% (0.52 1.87 13.21) = 30.033% kept HB3 TYR 5 - HA2 GLY 76 8.53 +/- 0.39 2.932% * 0.1483% (0.17 0.02 11.33) = 0.010% HE3 LYS+ 32 - QA GLY 86 12.36 +/- 0.64 0.328% * 0.3315% (0.39 0.02 0.02) = 0.002% HB3 HIS 80 - HA2 GLY 76 13.15 +/- 0.18 0.210% * 0.2888% (0.34 0.02 0.02) = 0.001% HB3 ASP- 93 - QA GLY 86 12.93 +/- 1.03 0.289% * 0.1628% (0.19 0.02 0.02) = 0.001% QB ASN 29 - QA GLY 86 15.60 +/- 0.62 0.079% * 0.5079% (0.60 0.02 0.02) = 0.001% QE LYS+ 99 - QA GLY 86 20.27 +/- 4.46 0.073% * 0.4891% (0.57 0.02 0.02) = 0.001% HB3 HIS 80 - QA GLY 86 14.60 +/- 0.86 0.120% * 0.1997% (0.23 0.02 0.02) = 0.001% HB3 ASP- 70 - HA2 GLY 76 17.10 +/- 0.30 0.043% * 0.5477% (0.64 0.02 0.02) = 0.001% QB ASN 29 - HA2 GLY 76 19.51 +/- 0.40 0.020% * 0.7344% (0.86 0.02 0.02) = 0.000% HE3 LYS+ 32 - QA GLY 87 13.05 +/- 0.71 0.233% * 0.0561% (0.07 0.02 0.02) = 0.000% HB3 ASP- 93 - QA GLY 87 12.05 +/- 0.91 0.408% * 0.0275% (0.03 0.02 0.02) = 0.000% QB MET 102 - QA GLY 86 22.81 +/- 4.67 0.024% * 0.3551% (0.42 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA2 GLY 76 20.47 +/- 0.54 0.015% * 0.4793% (0.56 0.02 0.02) = 0.000% QB ASN 29 - QA GLY 87 16.21 +/- 0.58 0.061% * 0.0859% (0.10 0.02 0.02) = 0.000% QE LYS+ 99 - QA GLY 87 20.93 +/- 4.15 0.054% * 0.0828% (0.10 0.02 0.02) = 0.000% HB3 HIS 80 - QA GLY 87 14.98 +/- 1.05 0.108% * 0.0338% (0.04 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 86 25.30 +/- 0.60 0.004% * 0.4689% (0.55 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 76 29.69 +/- 3.62 0.003% * 0.7071% (0.83 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 86 25.43 +/- 0.80 0.004% * 0.3788% (0.44 0.02 0.02) = 0.000% HB3 ASP- 93 - HA2 GLY 76 24.69 +/- 1.26 0.005% * 0.2354% (0.28 0.02 0.02) = 0.000% QB MET 102 - QA GLY 87 23.83 +/- 4.47 0.015% * 0.0601% (0.07 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 86 27.40 +/- 0.69 0.003% * 0.3081% (0.36 0.02 0.02) = 0.000% QB MET 102 - HA2 GLY 76 32.81 +/- 4.30 0.001% * 0.5135% (0.60 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 86 23.93 +/- 0.58 0.006% * 0.1025% (0.12 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 87 25.04 +/- 1.16 0.005% * 0.0641% (0.08 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 87 26.50 +/- 0.90 0.003% * 0.0793% (0.09 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 87 28.12 +/- 0.98 0.002% * 0.0521% (0.06 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 87 24.84 +/- 0.75 0.005% * 0.0174% (0.02 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.695, support = 3.78, residual support = 30.7: T HG LEU 50 - QB TYR 77 2.41 +/- 0.18 90.907% * 77.6169% (0.71 3.87 31.46) = 97.650% kept HG13 ILE 79 - QB TYR 77 3.72 +/- 0.25 8.241% * 20.5886% (0.59 1.24 1.23) = 2.348% HB3 LYS+ 58 - QB TYR 77 5.65 +/- 0.13 0.586% * 0.0930% (0.16 0.02 16.69) = 0.001% HG LEU 31 - QB TYR 77 7.68 +/- 0.70 0.103% * 0.3475% (0.62 0.02 0.02) = 0.000% QG LYS+ 21 - QB TYR 77 8.29 +/- 0.25 0.060% * 0.1284% (0.23 0.02 0.02) = 0.000% HB3 LEU 31 - QB TYR 77 8.89 +/- 0.31 0.040% * 0.1865% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 9.02 +/- 0.29 0.036% * 0.2030% (0.36 0.02 0.02) = 0.000% HB3 LEU 61 - QB TYR 77 9.43 +/- 0.25 0.027% * 0.1419% (0.25 0.02 0.02) = 0.000% QG LYS+ 99 - QB TYR 77 22.22 +/- 2.39 0.000% * 0.3332% (0.59 0.02 0.02) = 0.000% QB ALA 116 - QB TYR 77 48.81 +/- 8.88 0.000% * 0.3609% (0.64 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.303, support = 3.2, residual support = 30.8: T QD2 LEU 7 - QB TYR 77 2.04 +/- 0.20 99.487% * 95.5651% (0.30 3.20 30.80) = 99.995% kept QD2 LEU 61 - QB TYR 77 5.86 +/- 0.29 0.219% * 1.4516% (0.74 0.02 0.02) = 0.003% QG2 ILE 79 - QB TYR 77 5.84 +/- 0.07 0.214% * 0.4045% (0.21 0.02 1.23) = 0.001% QD2 LEU 28 - QB TYR 77 7.63 +/- 0.84 0.051% * 0.7081% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 9.02 +/- 0.29 0.016% * 0.9098% (0.46 0.02 0.02) = 0.000% HG LEU 71 - QB TYR 77 9.72 +/- 0.18 0.010% * 0.5981% (0.30 0.02 0.02) = 0.000% QG2 VAL 84 - QB TYR 77 13.13 +/- 0.24 0.002% * 0.3628% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 0.944, residual support = 8.2: T QG2 VAL 73 - QB TYR 77 2.73 +/- 0.17 82.419% * 29.8753% (0.23 0.75 11.05) = 70.968% kept QD1 ILE 79 - QB TYR 77 3.69 +/- 0.26 16.087% * 62.5009% (0.25 1.42 1.23) = 28.979% kept QG2 ILE 48 - QB TYR 77 6.52 +/- 0.21 0.476% * 1.9726% (0.56 0.02 0.02) = 0.027% QD1 LEU 61 - QB TYR 77 6.13 +/- 0.41 0.760% * 0.7177% (0.21 0.02 0.02) = 0.016% QD2 LEU 35 - QB TYR 77 8.39 +/- 0.36 0.106% * 2.1560% (0.62 0.02 0.02) = 0.007% QG2 THR 10 - QB TYR 77 9.02 +/- 0.29 0.067% * 1.0166% (0.29 0.02 0.02) = 0.002% QD1 LEU 57 - QB TYR 77 9.62 +/- 0.28 0.045% * 0.8805% (0.25 0.02 0.02) = 0.001% QG2 VAL 4 - QB TYR 77 9.80 +/- 0.28 0.040% * 0.8805% (0.25 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: HA GLU- 60 - QB TYR 77 9.53 +/- 0.29 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.42 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.94, residual support = 79.0: O QD TYR 77 - QB TYR 77 2.16 +/- 0.01 99.893% * 99.3004% (0.70 4.94 79.04) = 100.000% kept QD TYR 22 - QB TYR 77 6.78 +/- 0.27 0.107% * 0.4244% (0.74 0.02 0.02) = 0.000% HD22 ASN 88 - QB TYR 77 17.27 +/- 0.99 0.000% * 0.2752% (0.48 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.71, residual support = 79.0: O HN TYR 77 - QB TYR 77 1.92 +/- 0.02 99.416% * 99.1246% (0.73 5.71 79.04) = 99.998% kept HN ASP- 75 - QB TYR 77 4.71 +/- 0.33 0.581% * 0.3431% (0.72 0.02 9.12) = 0.002% HE21 GLN 56 - QB TYR 77 11.77 +/- 0.95 0.002% * 0.3140% (0.66 0.02 0.02) = 0.000% HD21 ASN 88 - QB TYR 77 17.95 +/- 0.43 0.000% * 0.1570% (0.33 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 16.03 +/- 0.78 0.000% * 0.0613% (0.13 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 4.54, residual support = 37.1: HN ARG+ 78 - QB TYR 77 3.02 +/- 0.13 100.000% *100.0000% (0.64 4.54 37.05) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 4.31, residual support = 79.0: QD TYR 77 - HA TYR 77 2.62 +/- 0.16 99.948% * 99.2003% (0.91 4.31 79.04) = 100.000% kept QD TYR 22 - HA TYR 77 9.41 +/- 0.28 0.052% * 0.4852% (0.96 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 77 19.80 +/- 1.19 0.001% * 0.3146% (0.62 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.29, residual support = 79.0: O HN TYR 77 - HA TYR 77 2.82 +/- 0.01 99.344% * 98.7744% (0.73 5.29 79.04) = 99.998% kept HN ASP- 75 - HA TYR 77 6.66 +/- 0.36 0.624% * 0.2768% (0.54 0.02 9.12) = 0.002% HE21 GLN 56 - HA TYR 77 11.22 +/- 0.90 0.029% * 0.2010% (0.39 0.02 0.02) = 0.000% HN PHE 16 - HA TYR 77 17.33 +/- 0.94 0.002% * 0.2965% (0.58 0.02 0.02) = 0.000% HD21 ASN 88 - HA TYR 77 20.59 +/- 0.50 0.001% * 0.4513% (0.88 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.49, residual support = 37.1: O HN ARG+ 78 - HA TYR 77 2.31 +/- 0.05 100.000% *100.0000% (0.83 4.49 37.05) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 5.41, residual support = 73.8: HB ILE 79 - HA ARG+ 78 4.29 +/- 0.05 93.396% * 96.9293% (0.96 5.41 73.82) = 99.984% kept QB MET 18 - HA ARG+ 78 8.18 +/- 0.42 2.057% * 0.3339% (0.90 0.02 0.02) = 0.008% HB ILE 9 - HA ARG+ 78 7.85 +/- 0.25 2.531% * 0.1761% (0.47 0.02 0.02) = 0.005% HB2 GLU- 19 - HA ARG+ 78 9.05 +/- 0.67 1.182% * 0.0902% (0.24 0.02 0.02) = 0.001% HG3 GLN 49 - HA ARG+ 78 10.62 +/- 0.40 0.426% * 0.1903% (0.51 0.02 0.02) = 0.001% HG3 GLU- 60 - HA ARG+ 78 13.28 +/- 0.49 0.110% * 0.3244% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 78 13.15 +/- 0.57 0.117% * 0.2340% (0.63 0.02 0.02) = 0.000% HG3 MET 46 - HA ARG+ 78 15.02 +/- 0.46 0.052% * 0.2627% (0.71 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 78 13.19 +/- 0.45 0.114% * 0.0634% (0.17 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 78 20.84 +/- 1.86 0.009% * 0.2627% (0.71 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 78 25.00 +/- 2.64 0.003% * 0.3585% (0.96 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 78 24.67 +/- 1.81 0.003% * 0.2897% (0.78 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 78 30.43 +/- 3.58 0.001% * 0.1358% (0.36 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 78 60.10 +/-11.23 0.000% * 0.3491% (0.94 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.04 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.32, support = 3.95, residual support = 27.4: QD2 LEU 7 - HA ARG+ 78 4.03 +/- 0.23 77.242% * 29.8915% (0.30 3.11 6.86) = 69.185% kept QG2 ILE 79 - HA ARG+ 78 5.33 +/- 0.08 15.061% * 68.1183% (0.36 5.83 73.82) = 30.741% kept QG2 THR 10 - HA ARG+ 78 6.78 +/- 0.25 3.677% * 0.3947% (0.62 0.02 0.42) = 0.043% QD2 LEU 61 - HA ARG+ 78 8.32 +/- 0.62 1.103% * 0.6170% (0.96 0.02 0.02) = 0.020% QG2 ILE 9 - HA ARG+ 78 7.35 +/- 0.23 2.247% * 0.0960% (0.15 0.02 0.02) = 0.006% QD2 LEU 28 - HA ARG+ 78 9.60 +/- 0.59 0.483% * 0.2336% (0.36 0.02 0.02) = 0.003% HG LEU 71 - HA ARG+ 78 14.28 +/- 0.23 0.040% * 0.3275% (0.51 0.02 0.02) = 0.000% QG2 VAL 84 - HA ARG+ 78 13.58 +/- 0.27 0.055% * 0.2123% (0.33 0.02 0.02) = 0.000% QG2 VAL 39 - HA ARG+ 78 12.45 +/- 0.35 0.092% * 0.1090% (0.17 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 27 chemical-shift based assignments, quality = 0.856, support = 4.0, residual support = 68.0: O QB ARG+ 78 - HG2 ARG+ 78 2.46 +/- 0.12 98.689% * 94.3204% (0.86 4.00 67.97) = 99.998% kept QD1 LEU 71 - HG12 ILE 79 6.17 +/- 0.36 0.455% * 0.0806% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG13 ILE 9 8.96 +/- 1.15 0.057% * 0.3785% (0.69 0.02 0.02) = 0.000% QB ARG+ 78 - HG13 ILE 9 8.66 +/- 0.54 0.060% * 0.3290% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HG12 ILE 79 7.08 +/- 0.14 0.179% * 0.0873% (0.16 0.02 73.82) = 0.000% HB3 LEU 71 - HG12 ILE 79 7.41 +/- 0.45 0.152% * 0.0997% (0.18 0.02 0.02) = 0.000% HB2 LEU 37 - HG13 ILE 9 9.74 +/- 0.85 0.029% * 0.3661% (0.66 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 8.23 +/- 1.62 0.124% * 0.0664% (0.12 0.02 0.02) = 0.000% QD1 LEU 71 - HG13 ILE 9 11.17 +/- 0.59 0.012% * 0.3037% (0.55 0.02 0.02) = 0.000% QD1 LEU 71 - HG2 ARG+ 78 11.92 +/- 0.60 0.008% * 0.4353% (0.79 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 7.19 +/- 0.45 0.181% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 ARG+ 78 13.27 +/- 0.73 0.004% * 0.5389% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 10.99 +/- 0.46 0.013% * 0.1004% (0.18 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 14.08 +/- 0.67 0.003% * 0.3760% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG2 ARG+ 78 15.99 +/- 0.91 0.001% * 0.5425% (0.99 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 12.43 +/- 0.93 0.007% * 0.0839% (0.15 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 17.28 +/- 0.86 0.001% * 0.5247% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 13.18 +/- 1.22 0.005% * 0.0844% (0.15 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 12.80 +/- 0.78 0.006% * 0.0585% (0.11 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 14.49 +/- 0.59 0.003% * 0.0971% (0.18 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 15.80 +/- 1.83 0.002% * 0.0952% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 13.57 +/- 0.74 0.004% * 0.0224% (0.04 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 13.21 +/- 0.90 0.005% * 0.0176% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 19.15 +/- 1.17 0.001% * 0.1210% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 38.44 +/- 7.62 0.000% * 0.3168% (0.58 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 43.25 +/- 7.92 0.000% * 0.4541% (0.82 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 38.96 +/- 6.83 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.386, support = 5.05, residual support = 157.8: O T HB ILE 9 - HG13 ILE 9 2.84 +/- 0.17 31.057% * 25.7657% (0.53 4.54 108.11) = 53.434% kept O T HB ILE 79 - HG12 ILE 79 2.54 +/- 0.07 59.899% * 9.8697% (0.15 6.00 244.02) = 39.476% kept QB MET 18 - HG13 ILE 9 3.87 +/- 0.47 6.154% * 9.4154% (0.47 1.84 34.16) = 3.869% kept T HB ILE 79 - HG2 ARG+ 78 5.29 +/- 0.70 0.931% * 51.5694% (0.82 5.80 73.82) = 3.206% kept T HB ILE 79 - HG13 ILE 9 5.26 +/- 0.50 1.062% * 0.1241% (0.58 0.02 9.34) = 0.009% HB3 LYS+ 34 - HG13 ILE 9 6.65 +/- 1.03 0.293% * 0.1333% (0.62 0.02 0.02) = 0.003% T HB ILE 9 - HG2 ARG+ 78 7.50 +/- 0.99 0.116% * 0.1628% (0.75 0.02 0.02) = 0.001% QB MET 18 - HG2 ARG+ 78 7.57 +/- 0.86 0.107% * 0.1463% (0.68 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 9 7.80 +/- 0.99 0.095% * 0.0723% (0.34 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.23 +/- 1.03 0.018% * 0.1406% (0.65 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 ARG+ 78 9.79 +/- 1.18 0.024% * 0.1037% (0.48 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.89 +/- 1.15 0.023% * 0.0592% (0.27 0.02 0.02) = 0.000% T HB ILE 9 - HG12 ILE 79 8.68 +/- 0.54 0.042% * 0.0301% (0.14 0.02 9.34) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 9.57 +/- 0.62 0.023% * 0.0354% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.81 +/- 0.65 0.020% * 0.0394% (0.18 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 13.05 +/- 1.07 0.004% * 0.2130% (0.99 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 8.45 +/- 0.56 0.046% * 0.0148% (0.07 0.02 0.02) = 0.000% QB MET 18 - HG12 ILE 79 9.36 +/- 0.39 0.025% * 0.0271% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 13.86 +/- 1.13 0.003% * 0.1911% (0.89 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 14.18 +/- 1.00 0.002% * 0.2015% (0.93 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 11.58 +/- 0.68 0.007% * 0.0558% (0.26 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 14.21 +/- 0.72 0.002% * 0.1486% (0.69 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 9.35 +/- 0.39 0.025% * 0.0110% (0.05 0.02 4.13) = 0.000% HG3 MET 46 - HG12 ILE 79 11.85 +/- 0.74 0.007% * 0.0373% (0.17 0.02 0.02) = 0.000% HB2 GLU- 19 - HG12 ILE 79 11.55 +/- 0.77 0.007% * 0.0192% (0.09 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.22 +/- 0.65 0.003% * 0.0413% (0.19 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 14.99 +/- 0.60 0.001% * 0.0800% (0.37 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 18.50 +/- 2.37 0.001% * 0.0666% (0.31 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 21.65 +/- 3.09 0.000% * 0.1241% (0.58 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 15.81 +/- 1.95 0.001% * 0.0177% (0.08 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.29 +/- 1.96 0.000% * 0.0955% (0.44 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 21.99 +/- 2.45 0.000% * 0.0782% (0.36 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 25.57 +/- 2.91 0.000% * 0.1779% (0.82 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 19.95 +/- 2.55 0.000% * 0.0329% (0.15 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 9 26.43 +/- 3.65 0.000% * 0.0961% (0.45 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 18.94 +/- 1.77 0.000% * 0.0207% (0.10 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 25.29 +/- 2.28 0.000% * 0.1121% (0.52 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 25.63 +/- 3.60 0.000% * 0.0255% (0.12 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 31.02 +/- 3.47 0.000% * 0.1378% (0.64 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 55.55 +/-10.67 0.000% * 0.1136% (0.53 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 60.71 +/-11.63 0.000% * 0.1628% (0.75 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 56.45 +/-10.09 0.000% * 0.0301% (0.14 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2555 (2.75, 1.45, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.373, support = 0.019, residual support = 0.019: HB2 TYR 5 - HG12 ILE 79 7.03 +/- 0.40 59.525% * 3.4320% (0.14 0.02 0.02) = 36.544% kept HB2 TYR 5 - HG2 ARG+ 78 10.43 +/- 0.55 5.716% * 18.5483% (0.75 0.02 0.02) = 18.966% kept HG2 GLU- 36 - HG13 ILE 9 10.56 +/- 0.96 5.940% * 15.1860% (0.62 0.02 0.02) = 16.137% kept HB2 TYR 5 - HG13 ILE 9 11.11 +/- 0.63 4.016% * 12.9407% (0.53 0.02 0.02) = 9.297% kept HB2 ASP- 6 - HG2 ARG+ 78 10.07 +/- 1.06 8.372% * 6.0519% (0.25 0.02 0.02) = 9.063% kept HB2 ASP- 6 - HG13 ILE 9 10.37 +/- 0.74 6.455% * 4.2223% (0.17 0.02 0.02) = 4.875% kept HB2 ASP- 6 - HG12 ILE 79 10.27 +/- 0.39 6.150% * 1.1198% (0.05 0.02 0.02) = 1.232% QB ASN 88 - HG2 ARG+ 78 14.54 +/- 1.57 0.993% * 6.7481% (0.27 0.02 0.02) = 1.199% HG2 GLU- 36 - HG2 ARG+ 78 17.42 +/- 0.98 0.272% * 21.7666% (0.89 0.02 0.02) = 1.060% QB ASN 88 - HG13 ILE 9 14.16 +/- 0.93 0.985% * 4.7080% (0.19 0.02 0.02) = 0.830% HG2 GLU- 36 - HG12 ILE 79 14.22 +/- 0.43 0.896% * 4.0275% (0.16 0.02 0.02) = 0.646% QB ASN 88 - HG12 ILE 79 15.19 +/- 1.23 0.678% * 1.2486% (0.05 0.02 0.02) = 0.151% Distance limit 4.36 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.282, support = 0.0197, residual support = 0.109: HA VAL 73 - HG12 ILE 79 5.84 +/- 0.37 92.289% * 7.9957% (0.14 0.02 0.14) = 74.016% kept HA VAL 73 - HG2 ARG+ 78 9.61 +/- 0.43 4.918% * 43.2124% (0.75 0.02 0.02) = 21.316% kept HA VAL 73 - HG13 ILE 9 12.34 +/- 0.53 1.124% * 30.1483% (0.53 0.02 0.02) = 3.400% kept HB2 ASN 12 - HG2 ARG+ 78 13.11 +/- 0.86 0.807% * 9.9026% (0.17 0.02 0.02) = 0.802% HB2 ASN 12 - HG13 ILE 9 13.81 +/- 0.57 0.603% * 6.9088% (0.12 0.02 0.02) = 0.418% HB2 ASN 12 - HG12 ILE 79 15.81 +/- 0.52 0.259% * 1.8323% (0.03 0.02 0.02) = 0.048% Distance limit 4.32 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 2557 (0.82, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.585, support = 0.0188, residual support = 12.7: QG2 THR 10 - HG3 ARG+ 78 4.44 +/- 0.84 61.184% * 12.7561% (0.65 0.02 0.42) = 72.046% kept QG2 ILE 79 - HG3 ARG+ 78 5.56 +/- 0.52 14.366% * 12.6139% (0.64 0.02 73.82) = 16.728% kept QD1 ILE 9 - HG3 ARG+ 78 5.92 +/- 0.66 11.307% * 4.8621% (0.25 0.02 0.02) = 5.075% kept QG2 ILE 9 - HG3 ARG+ 78 6.93 +/- 0.55 3.746% * 6.6512% (0.34 0.02 0.02) = 2.300% QD2 LEU 7 - HG3 ARG+ 78 6.67 +/- 0.59 7.629% * 2.6389% (0.13 0.02 6.86) = 1.858% QD2 LEU 61 - HG3 ARG+ 78 8.66 +/- 0.86 1.044% * 16.2867% (0.82 0.02 0.02) = 1.570% QG2 VAL 39 - HG3 ARG+ 78 11.18 +/- 0.64 0.199% * 7.3181% (0.37 0.02 0.02) = 0.134% QG2 VAL 84 - HG3 ARG+ 78 12.30 +/- 0.76 0.113% * 11.8266% (0.60 0.02 0.02) = 0.123% QD2 LEU 28 - HG3 ARG+ 78 10.24 +/- 0.71 0.351% * 3.4148% (0.17 0.02 0.02) = 0.111% HG LEU 71 - HG3 ARG+ 78 15.91 +/- 0.55 0.024% * 15.6134% (0.79 0.02 0.02) = 0.034% QG1 VAL 84 - HG3 ARG+ 78 14.79 +/- 0.76 0.037% * 6.0182% (0.30 0.02 0.02) = 0.020% Distance limit 4.19 A violated in 1 structures by 0.08 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.885, support = 3.3, residual support = 68.0: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 99.958% * 97.5383% (0.89 3.30 67.97) = 100.000% kept HB3 LYS+ 58 - HG3 ARG+ 78 8.32 +/- 0.78 0.011% * 0.6578% (0.99 0.02 0.02) = 0.000% HG13 ILE 9 - HG3 ARG+ 78 8.46 +/- 0.53 0.009% * 0.6363% (0.95 0.02 0.02) = 0.000% HG12 ILE 79 - HG3 ARG+ 78 7.45 +/- 0.49 0.019% * 0.1468% (0.22 0.02 73.82) = 0.000% HG2 LYS+ 58 - HG3 ARG+ 78 10.24 +/- 0.98 0.003% * 0.3469% (0.52 0.02 0.02) = 0.000% T QB ALA 13 - HG3 ARG+ 78 11.72 +/- 0.67 0.001% * 0.4265% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 17.76 +/- 0.55 0.000% * 0.2474% (0.37 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.77, 1.13, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.443, support = 3.44, residual support = 68.0: O QB ARG+ 78 - HG3 ARG+ 78 2.32 +/- 0.12 99.980% * 94.0863% (0.44 3.44 67.97) = 100.000% kept HB2 LEU 61 - HG3 ARG+ 78 12.15 +/- 0.72 0.005% * 1.2093% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 ARG+ 78 12.67 +/- 0.62 0.004% * 1.0943% (0.89 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 ARG+ 78 12.01 +/- 0.47 0.006% * 0.6419% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 13.24 +/- 0.57 0.003% * 0.3042% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HG3 ARG+ 78 17.81 +/- 0.56 0.001% * 0.7400% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 ARG+ 78 20.13 +/- 0.50 0.000% * 1.0584% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 16.35 +/- 0.82 0.001% * 0.2716% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 43.52 +/- 7.62 0.000% * 0.5939% (0.48 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.939, support = 0.02, residual support = 0.02: HB2 TYR 5 - HG3 ARG+ 78 11.02 +/- 0.58 93.748% * 59.8688% (0.95 0.02 0.02) = 95.721% kept HG2 GLU- 36 - HG3 ARG+ 78 17.51 +/- 0.72 6.252% * 40.1312% (0.64 0.02 0.02) = 4.279% kept Distance limit 4.28 A violated in 20 structures by 6.62 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 0.02, residual support = 0.02: HA VAL 73 - HG3 ARG+ 78 9.74 +/- 0.41 76.046% * 84.6403% (0.95 0.02 0.02) = 94.593% kept HB2 PHE 16 - HG3 ARG+ 78 12.04 +/- 0.95 23.954% * 15.3597% (0.17 0.02 0.02) = 5.407% kept Distance limit 4.33 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.76, residual support = 8.48: HN GLU- 8 - HA ARG+ 78 1.93 +/- 0.07 99.999% * 96.8384% (0.87 2.76 8.48) = 100.000% kept HN LEU 71 - HA ARG+ 78 13.62 +/- 0.17 0.001% * 0.4115% (0.51 0.02 0.02) = 0.000% HN GLY 25 - HA ARG+ 78 15.05 +/- 0.18 0.000% * 0.4428% (0.55 0.02 0.02) = 0.000% HN THR 2 - HA ARG+ 78 20.29 +/- 0.78 0.000% * 0.7549% (0.94 0.02 0.02) = 0.000% HN TYR 100 - HA ARG+ 78 29.22 +/- 2.72 0.000% * 0.1741% (0.22 0.02 0.02) = 0.000% HN THR 106 - HA ARG+ 78 40.99 +/- 6.59 0.000% * 0.5978% (0.74 0.02 0.02) = 0.000% HN LYS+ 119 - HA ARG+ 78 72.73 +/-13.25 0.000% * 0.7805% (0.97 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.19, residual support = 73.8: O HN ILE 79 - HA ARG+ 78 2.23 +/- 0.01 100.000% *100.0000% (0.78 7.19 73.82) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 5.98, residual support = 68.0: O HN ARG+ 78 - HA ARG+ 78 2.90 +/- 0.00 100.000% *100.0000% (0.81 5.98 67.97) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 5.14, residual support = 68.0: O HN ARG+ 78 - QB ARG+ 78 2.27 +/- 0.06 100.000% * 99.9266% (0.56 5.14 67.97) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 17.85 +/- 0.20 0.000% * 0.0734% (0.11 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 6.15, residual support = 73.8: HN ILE 79 - QB ARG+ 78 3.79 +/- 0.13 99.990% * 99.9387% (0.79 6.15 73.82) = 100.000% kept HN ILE 79 - HB3 LYS+ 66 17.52 +/- 0.24 0.010% * 0.0613% (0.15 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.264, support = 0.019, residual support = 0.019: QE PHE 16 - HG13 ILE 9 8.17 +/- 0.72 59.261% * 8.9631% (0.26 0.02 0.02) = 59.033% kept QE PHE 16 - HG2 ARG+ 78 11.34 +/- 0.82 9.128% * 12.8470% (0.37 0.02 0.02) = 13.033% kept HD22 ASN 12 - HG2 ARG+ 78 11.64 +/- 1.87 9.117% * 11.6763% (0.34 0.02 0.02) = 11.831% kept HD22 ASN 12 - HG13 ILE 9 11.70 +/- 0.79 7.723% * 8.1463% (0.23 0.02 0.02) = 6.992% kept HN LYS+ 66 - HG12 ILE 79 11.71 +/- 0.42 7.373% * 5.2904% (0.15 0.02 0.02) = 4.335% kept HN LYS+ 66 - HG13 ILE 9 17.06 +/- 0.73 0.816% * 19.9477% (0.58 0.02 0.02) = 1.809% HN LYS+ 66 - HG2 ARG+ 78 18.56 +/- 0.76 0.451% * 28.5916% (0.82 0.02 0.02) = 1.434% HD22 ASN 12 - HG12 ILE 79 13.21 +/- 1.04 3.576% * 2.1605% (0.06 0.02 0.02) = 0.859% QE PHE 16 - HG12 ILE 79 13.94 +/- 0.87 2.555% * 2.3771% (0.07 0.02 0.02) = 0.675% Distance limit 4.97 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 6.38, residual support = 81.5: HN ILE 79 - HG2 ARG+ 78 3.27 +/- 0.68 79.195% * 66.5510% (0.79 6.37 73.82) = 94.383% kept HN ILE 79 - HG12 ILE 79 4.29 +/- 0.11 18.479% * 14.6008% (0.15 7.55 244.02) = 4.832% kept HN ILE 79 - HG13 ILE 9 6.20 +/- 0.45 2.326% * 18.8482% (0.55 2.59 9.34) = 0.785% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 5.08, residual support = 48.2: HN THR 10 - HG13 ILE 9 4.58 +/- 0.34 60.930% * 78.6422% (0.68 5.65 55.08) = 87.417% kept HN THR 10 - HG2 ARG+ 78 5.49 +/- 1.22 32.708% * 21.0711% (0.97 1.06 0.42) = 12.573% kept HN THR 10 - HG12 ILE 79 7.37 +/- 0.29 3.583% * 0.0738% (0.18 0.02 14.32) = 0.005% HN LYS+ 58 - HG2 ARG+ 78 8.67 +/- 0.98 2.056% * 0.1131% (0.27 0.02 0.02) = 0.004% HN LYS+ 58 - HG12 ILE 79 9.69 +/- 0.26 0.665% * 0.0209% (0.05 0.02 0.02) = 0.000% HN LYS+ 58 - HG13 ILE 9 14.53 +/- 0.58 0.058% * 0.0789% (0.19 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 0.0196, residual support = 0.0196: HD22 ASN 12 - HG3 ARG+ 78 10.96 +/- 1.86 52.211% * 29.2812% (0.56 0.02 0.02) = 54.631% kept QE PHE 16 - HG3 ARG+ 78 11.54 +/- 0.97 36.116% * 31.3694% (0.60 0.02 0.02) = 40.485% kept HN VAL 38 - HG3 ARG+ 78 14.04 +/- 0.68 9.812% * 7.9800% (0.15 0.02 0.02) = 2.798% kept HN LYS+ 66 - HG3 ARG+ 78 18.58 +/- 0.61 1.861% * 31.3694% (0.60 0.02 0.02) = 2.086% Distance limit 5.01 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 5.53, residual support = 73.8: HN ILE 79 - HG3 ARG+ 78 3.67 +/- 0.50 100.000% *100.0000% (0.97 5.53 73.82) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.315, support = 3.12, residual support = 18.3: QB ALA 81 - QG2 ILE 79 3.00 +/- 0.26 21.974% * 33.8429% (0.36 3.85 24.13) = 73.522% kept QG2 THR 11 - QG2 ILE 9 2.49 +/- 0.36 60.933% * 3.5783% (0.14 1.02 0.73) = 21.556% kept T QG2 THR 10 - QG2 ILE 79 5.78 +/- 0.29 0.455% * 59.3528% (0.89 2.71 14.32) = 2.671% kept QB ALA 81 - QG2 ILE 9 3.33 +/- 0.38 11.667% * 1.8907% (0.07 1.10 3.21) = 2.181% QG2 THR 11 - QG2 ILE 79 5.32 +/- 0.25 0.654% * 0.3579% (0.72 0.02 0.02) = 0.023% HG3 LYS+ 32 - QG2 ILE 79 5.98 +/- 0.45 0.434% * 0.4430% (0.89 0.02 0.02) = 0.019% HG3 LYS+ 20 - QG2 ILE 9 4.55 +/- 0.35 2.462% * 0.0592% (0.12 0.02 28.63) = 0.014% T QG2 THR 10 - QG2 ILE 9 4.86 +/- 0.18 1.293% * 0.0857% (0.17 0.02 55.08) = 0.011% HG3 LYS+ 20 - QG2 ILE 79 7.29 +/- 0.39 0.102% * 0.3029% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 32 - QG2 ILE 9 9.38 +/- 0.56 0.026% * 0.0866% (0.17 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.686, support = 2.58, residual support = 25.3: QB ALA 81 - HB ILE 79 5.37 +/- 0.27 10.066% * 37.5060% (0.86 2.77 24.13) = 62.881% kept T QG2 THR 10 - HB ILE 9 6.55 +/- 0.15 2.881% * 25.0741% (0.36 4.38 55.08) = 12.032% kept T QG2 THR 10 - HB ILE 79 7.20 +/- 0.32 1.702% * 32.3312% (0.95 2.17 14.32) = 9.163% kept T HG3 LYS+ 20 - HB ILE 9 4.13 +/- 0.44 49.906% * 0.8863% (0.08 0.75 28.63) = 7.366% kept T QG2 THR 11 - HB ILE 9 4.78 +/- 0.51 24.684% * 1.5933% (0.11 0.96 0.73) = 6.550% kept QB ALA 81 - HB ILE 9 5.90 +/- 0.36 5.930% * 1.9553% (0.33 0.38 3.21) = 1.931% HB3 LEU 50 - HB ILE 79 7.18 +/- 0.40 1.779% * 0.1066% (0.34 0.02 8.12) = 0.032% T QG2 THR 11 - HB ILE 79 7.39 +/- 0.30 1.500% * 0.0869% (0.28 0.02 0.02) = 0.022% HG3 LYS+ 32 - HB ILE 79 9.25 +/- 0.50 0.370% * 0.1521% (0.48 0.02 0.02) = 0.009% T HG3 LYS+ 20 - HB ILE 79 8.23 +/- 0.38 0.772% * 0.0618% (0.20 0.02 0.02) = 0.008% QD2 LEU 71 - HB ILE 79 9.61 +/- 0.36 0.293% * 0.1066% (0.34 0.02 0.02) = 0.005% HG3 LYS+ 32 - HB ILE 9 12.70 +/- 0.53 0.054% * 0.0583% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HB ILE 9 13.39 +/- 0.30 0.040% * 0.0408% (0.13 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 9 14.54 +/- 0.41 0.024% * 0.0408% (0.13 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 12 chemical-shift based assignments, quality = 0.899, support = 5.93, residual support = 237.1: O T HG12 ILE 79 - QG2 ILE 79 2.22 +/- 0.05 49.449% * 93.7267% (0.94 6.00 244.02) = 94.917% kept O T HG13 ILE 9 - QG2 ILE 9 2.31 +/- 0.40 47.116% * 5.2593% (0.07 4.58 108.11) = 5.075% kept T HG13 ILE 9 - QG2 ILE 79 4.14 +/- 0.74 2.980% * 0.1175% (0.36 0.02 9.34) = 0.007% T HG2 ARG+ 78 - QG2 ILE 79 5.52 +/- 0.69 0.270% * 0.1524% (0.46 0.02 73.82) = 0.001% T HB3 LYS+ 58 - QG2 ILE 79 8.28 +/- 0.21 0.019% * 0.3084% (0.93 0.02 0.02) = 0.000% T HG12 ILE 79 - QG2 ILE 9 7.14 +/- 0.41 0.049% * 0.0611% (0.18 0.02 9.34) = 0.000% T HG2 ARG+ 78 - QG2 ILE 9 6.75 +/- 0.85 0.080% * 0.0298% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 9.57 +/- 0.30 0.008% * 0.1899% (0.57 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 79 9.14 +/- 0.20 0.010% * 0.0483% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.54 +/- 0.30 0.008% * 0.0371% (0.11 0.02 0.94) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.55 +/- 0.37 0.002% * 0.0603% (0.18 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 9 9.46 +/- 0.39 0.009% * 0.0094% (0.03 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2575 (2.02, 0.83, 59.02 ppm): 28 chemical-shift based assignments, quality = 0.74, support = 6.13, residual support = 212.6: O T HB ILE 79 - QG2 ILE 79 2.11 +/- 0.01 30.517% * 81.2769% (0.87 6.55 244.02) = 81.926% kept T QB MET 18 - QG2 ILE 9 2.11 +/- 0.36 38.059% * 7.3700% (0.15 3.50 34.16) = 9.265% kept O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.01 31.015% * 8.5979% (0.12 5.06 108.11) = 8.808% kept T HB ILE 9 - QG2 ILE 79 5.60 +/- 0.42 0.102% * 0.1740% (0.61 0.02 9.34) = 0.001% T QB MET 18 - QG2 ILE 79 6.28 +/- 0.33 0.047% * 0.2154% (0.76 0.02 0.02) = 0.000% T HB ILE 79 - QG2 ILE 9 5.54 +/- 0.36 0.106% * 0.0485% (0.17 0.02 9.34) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.33 +/- 0.42 0.018% * 0.2154% (0.76 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 79 7.67 +/- 0.47 0.015% * 0.2636% (0.93 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 79 7.85 +/- 0.47 0.013% * 0.2333% (0.82 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 7.02 +/- 0.25 0.023% * 0.1009% (0.36 0.02 4.13) = 0.000% HB3 LYS+ 34 - QG2 ILE 9 6.74 +/- 0.66 0.035% * 0.0421% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 9 7.67 +/- 0.45 0.015% * 0.0456% (0.16 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.41 +/- 0.40 0.008% * 0.0748% (0.26 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.37 +/- 0.56 0.004% * 0.1009% (0.36 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 7.38 +/- 0.29 0.016% * 0.0197% (0.07 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 13.18 +/- 1.77 0.001% * 0.1523% (0.54 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 11.97 +/- 0.63 0.001% * 0.0515% (0.18 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.63 +/- 2.13 0.000% * 0.2483% (0.87 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.83 +/- 0.46 0.002% * 0.0197% (0.07 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.90 +/- 1.66 0.000% * 0.1740% (0.61 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 11.61 +/- 0.58 0.001% * 0.0146% (0.05 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 21.31 +/- 2.77 0.000% * 0.1415% (0.50 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 16.04 +/- 2.26 0.000% * 0.0298% (0.10 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 18.68 +/- 2.29 0.000% * 0.0485% (0.17 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 19.10 +/- 1.80 0.000% * 0.0340% (0.12 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 22.64 +/- 2.98 0.000% * 0.0277% (0.10 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 46.97 +/- 8.43 0.000% * 0.2333% (0.82 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 46.81 +/- 9.44 0.000% * 0.0456% (0.16 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2576 (1.82, 0.83, 59.02 ppm): 16 chemical-shift based assignments, quality = 0.575, support = 1.07, residual support = 1.31: HG LEU 35 - QG2 ILE 79 3.34 +/- 0.69 48.079% * 18.8390% (0.94 0.32 0.02) = 52.343% kept HB2 LEU 35 - QG2 ILE 9 4.24 +/- 0.60 16.937% * 25.1395% (0.18 2.19 2.82) = 24.607% kept HG LEU 35 - QG2 ILE 9 4.02 +/- 0.78 19.407% * 19.1496% (0.18 1.67 2.82) = 21.477% kept T HB2 LEU 50 - QG2 ILE 79 7.00 +/- 0.20 0.516% * 32.2667% (0.69 0.75 8.12) = 0.962% HB2 LEU 35 - QG2 ILE 79 4.54 +/- 0.33 6.334% * 1.1745% (0.94 0.02 0.02) = 0.430% HG2 LYS+ 32 - QG2 ILE 79 6.39 +/- 0.60 1.313% * 0.9897% (0.79 0.02 0.02) = 0.075% QB LYS+ 32 - QG2 ILE 79 4.85 +/- 0.37 5.017% * 0.2345% (0.19 0.02 0.02) = 0.068% T HB3 MET 46 - QG2 ILE 79 7.26 +/- 0.47 0.434% * 1.0627% (0.85 0.02 0.02) = 0.027% T HB VAL 82 - QG2 ILE 79 7.45 +/- 0.26 0.357% * 0.2345% (0.19 0.02 0.02) = 0.005% T HB3 MET 46 - QG2 ILE 9 8.24 +/- 0.31 0.187% * 0.2078% (0.17 0.02 0.02) = 0.002% T HB VAL 82 - QG2 ILE 9 7.74 +/- 1.41 0.596% * 0.0458% (0.04 0.02 0.02) = 0.002% QB LYS+ 32 - QG2 ILE 9 7.14 +/- 0.37 0.447% * 0.0458% (0.04 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG2 ILE 9 9.23 +/- 0.52 0.102% * 0.1935% (0.15 0.02 0.02) = 0.001% HG3 PRO 17 - QG2 ILE 9 8.23 +/- 0.57 0.218% * 0.0406% (0.03 0.02 0.02) = 0.001% HG3 PRO 17 - QG2 ILE 79 11.00 +/- 0.86 0.035% * 0.2075% (0.17 0.02 0.02) = 0.000% T HB2 LEU 50 - QG2 ILE 9 11.71 +/- 0.38 0.022% * 0.1682% (0.13 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2577 (4.85, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 6.46, residual support = 238.6: O T HA ILE 79 - QG2 ILE 79 2.67 +/- 0.08 79.803% * 90.5433% (0.94 6.61 244.02) = 97.783% kept HA THR 10 - QG2 ILE 9 3.42 +/- 0.27 19.202% * 8.5231% (0.17 3.52 55.08) = 2.215% HA THR 10 - QG2 ILE 79 6.39 +/- 0.28 0.439% * 0.2480% (0.85 0.02 14.32) = 0.001% T HA ILE 79 - QG2 ILE 9 6.84 +/- 0.35 0.305% * 0.0536% (0.18 0.02 9.34) = 0.000% HA ASP- 83 - QG2 ILE 79 9.47 +/- 0.18 0.040% * 0.1566% (0.54 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.83 +/- 0.46 0.033% * 0.1240% (0.42 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 9 8.02 +/- 0.36 0.114% * 0.0242% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 9 8.99 +/- 0.36 0.058% * 0.0306% (0.10 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.76 +/- 0.27 0.004% * 0.2480% (0.85 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 15.80 +/- 0.48 0.002% * 0.0485% (0.17 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2578 (5.22, 0.83, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 2.04, residual support = 19.2: T HA ALA 81 - QG2 ILE 79 4.13 +/- 0.08 63.704% * 46.5669% (0.57 2.29 24.13) = 69.742% kept HA LEU 50 - QG2 ILE 79 4.84 +/- 0.17 25.097% * 50.2303% (0.94 1.50 8.12) = 29.637% kept T HA ALA 81 - QG2 ILE 9 5.82 +/- 0.48 9.247% * 2.8241% (0.11 0.71 3.21) = 0.614% T HA TYR 22 - QG2 ILE 79 8.19 +/- 0.19 1.060% * 0.2072% (0.29 0.02 0.11) = 0.005% T HA LEU 50 - QG2 ILE 9 9.26 +/- 0.38 0.520% * 0.1309% (0.18 0.02 0.02) = 0.002% T HA TYR 22 - QG2 ILE 9 9.83 +/- 0.44 0.371% * 0.0405% (0.06 0.02 7.72) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2579 (5.52, 0.83, 59.02 ppm): 2 chemical-shift based assignments, quality = 0.366, support = 4.14, residual support = 75.3: O T HA ILE 9 - QG2 ILE 9 2.50 +/- 0.16 82.346% * 30.1048% (0.15 5.06 108.11) = 66.766% kept T HA ILE 9 - QG2 ILE 79 3.33 +/- 0.34 17.654% * 69.8952% (0.79 2.30 9.34) = 33.234% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 6.72, residual support = 244.0: O T HA ILE 79 - HB ILE 79 2.97 +/- 0.03 95.057% * 98.4989% (0.93 6.73 244.02) = 99.991% kept HA THR 10 - HB ILE 9 4.97 +/- 0.19 4.421% * 0.1584% (0.50 0.02 55.08) = 0.007% HA THR 10 - HB ILE 79 7.95 +/- 0.33 0.268% * 0.2650% (0.84 0.02 14.32) = 0.001% T HA ILE 79 - HB ILE 9 8.52 +/- 0.28 0.173% * 0.1751% (0.56 0.02 9.34) = 0.000% HA ASN 12 - HB ILE 9 11.19 +/- 0.49 0.034% * 0.0792% (0.25 0.02 0.02) = 0.000% T HA ASN 12 - HB ILE 79 12.88 +/- 0.55 0.015% * 0.1325% (0.42 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 79 13.57 +/- 0.27 0.011% * 0.1673% (0.53 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 79 14.94 +/- 0.39 0.006% * 0.2650% (0.84 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 9 13.16 +/- 0.45 0.013% * 0.1000% (0.32 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 9 18.04 +/- 0.62 0.002% * 0.1584% (0.50 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.835, support = 5.8, residual support = 236.2: O T HB ILE 79 - HG12 ILE 79 2.54 +/- 0.07 59.997% * 79.3340% (0.86 6.00 244.02) = 96.790% kept O T HB ILE 9 - HG13 ILE 9 2.84 +/- 0.17 31.113% * 3.4668% (0.05 4.54 108.11) = 2.193% QB MET 18 - HG13 ILE 9 3.87 +/- 0.47 6.166% * 6.9811% (0.25 1.84 34.16) = 0.875% T HB ILE 79 - HG2 ARG+ 78 5.29 +/- 0.70 0.932% * 7.3352% (0.08 5.80 73.82) = 0.139% T HB ILE 79 - HG13 ILE 9 5.26 +/- 0.50 1.063% * 0.0693% (0.23 0.02 9.34) = 0.001% QB MET 18 - HG12 ILE 79 9.36 +/- 0.39 0.025% * 0.2893% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 6.65 +/- 1.03 0.293% * 0.0238% (0.08 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 9.35 +/- 0.39 0.025% * 0.2560% (0.83 0.02 4.13) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.81 +/- 0.65 0.020% * 0.1671% (0.54 0.02 0.02) = 0.000% QB MET 18 - HG2 ARG+ 78 7.57 +/- 0.86 0.107% * 0.0277% (0.09 0.02 0.02) = 0.000% T HB ILE 9 - HG12 ILE 79 8.68 +/- 0.54 0.042% * 0.0584% (0.19 0.02 9.34) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 9.57 +/- 0.62 0.023% * 0.0911% (0.30 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.85 +/- 0.74 0.007% * 0.1108% (0.36 0.02 0.02) = 0.000% T HB ILE 9 - HG2 ARG+ 78 7.50 +/- 0.99 0.116% * 0.0056% (0.02 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.89 +/- 1.15 0.023% * 0.0245% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.23 +/- 1.03 0.018% * 0.0290% (0.09 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 15.81 +/- 1.95 0.002% * 0.2893% (0.94 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.22 +/- 0.65 0.003% * 0.0670% (0.22 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 18.94 +/- 1.77 0.000% * 0.2944% (0.96 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 19.95 +/- 2.55 0.000% * 0.2647% (0.86 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 14.21 +/- 0.72 0.002% * 0.0437% (0.14 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 14.94 +/- 0.26 0.001% * 0.0399% (0.13 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 13.05 +/- 1.07 0.004% * 0.0160% (0.05 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 18.50 +/- 2.37 0.001% * 0.0757% (0.25 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 11.27 +/- 0.92 0.009% * 0.0038% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 13.86 +/- 1.13 0.003% * 0.0087% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 14.18 +/- 1.00 0.002% * 0.0106% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 21.65 +/- 3.09 0.000% * 0.0693% (0.23 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 21.99 +/- 2.45 0.000% * 0.0771% (0.25 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.29 +/- 1.96 0.000% * 0.0277% (0.09 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 18.53 +/- 0.62 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 25.29 +/- 2.28 0.000% * 0.0282% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 25.57 +/- 2.91 0.000% * 0.0253% (0.08 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 56.45 +/-10.09 0.000% * 0.2792% (0.91 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 55.55 +/-10.67 0.000% * 0.0731% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 60.71 +/-11.63 0.000% * 0.0267% (0.09 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.84, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.635, support = 5.52, residual support = 197.8: O T QG2 ILE 79 - HG12 ILE 79 2.22 +/- 0.05 27.531% * 66.6864% (0.83 6.00 244.02) = 66.027% kept O T QD1 ILE 9 - HG13 ILE 9 2.16 +/- 0.01 33.111% * 15.0675% (0.25 4.59 108.11) = 17.942% kept O T QG2 ILE 9 - HG13 ILE 9 2.31 +/- 0.40 28.990% * 15.3521% (0.25 4.58 108.11) = 16.005% kept QD1 LEU 7 - HG12 ILE 79 3.42 +/- 0.83 6.847% * 0.0570% (0.21 0.02 0.02) = 0.014% T QD1 ILE 9 - HG12 ILE 79 4.60 +/- 0.58 0.462% * 0.2511% (0.94 0.02 9.34) = 0.004% T QG2 ILE 79 - HG13 ILE 9 4.14 +/- 0.74 1.745% * 0.0582% (0.22 0.02 9.34) = 0.004% QD1 LEU 68 - HG12 ILE 79 4.76 +/- 0.30 0.321% * 0.2051% (0.77 0.02 0.02) = 0.002% QD1 LEU 50 - HG12 ILE 79 5.90 +/- 0.29 0.086% * 0.1053% (0.40 0.02 8.12) = 0.000% T QG2 ILE 9 - HG12 ILE 79 7.14 +/- 0.41 0.027% * 0.2562% (0.96 0.02 9.34) = 0.000% QG2 THR 10 - HG2 ARG+ 78 5.00 +/- 0.83 0.301% * 0.0176% (0.07 0.02 0.42) = 0.000% T QD1 ILE 9 - HG2 ARG+ 78 5.48 +/- 0.75 0.158% * 0.0240% (0.09 0.02 0.02) = 0.000% T QG2 ILE 79 - HG2 ARG+ 78 5.52 +/- 0.69 0.149% * 0.0213% (0.08 0.02 73.82) = 0.000% QD2 LEU 37 - HG13 ILE 9 6.58 +/- 0.98 0.057% * 0.0487% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG12 ILE 79 8.84 +/- 0.30 0.007% * 0.1836% (0.69 0.02 14.32) = 0.000% T QG2 ILE 9 - HG2 ARG+ 78 6.75 +/- 0.85 0.044% * 0.0245% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 7.39 +/- 0.20 0.021% * 0.0480% (0.18 0.02 55.08) = 0.000% HG LEU 71 - HG12 ILE 79 9.46 +/- 0.43 0.005% * 0.1860% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 9 8.13 +/- 0.86 0.014% * 0.0669% (0.25 0.02 0.02) = 0.000% QD1 LEU 7 - HG13 ILE 9 6.39 +/- 0.44 0.055% * 0.0149% (0.06 0.02 0.65) = 0.000% QD2 LEU 37 - HG12 ILE 79 10.30 +/- 0.86 0.003% * 0.1860% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HG13 ILE 9 8.50 +/- 0.46 0.009% * 0.0537% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HG12 ILE 79 11.02 +/- 0.46 0.002% * 0.2556% (0.96 0.02 0.02) = 0.000% QG2 VAL 84 - HG12 ILE 79 11.00 +/- 0.42 0.002% * 0.2298% (0.86 0.02 0.02) = 0.000% QG1 VAL 84 - HG12 ILE 79 13.08 +/- 0.34 0.001% * 0.2556% (0.96 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 ARG+ 78 7.88 +/- 0.46 0.015% * 0.0101% (0.04 0.02 9.61) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 7.19 +/- 0.51 0.026% * 0.0055% (0.02 0.02 6.86) = 0.000% QG2 VAL 84 - HG13 ILE 9 11.41 +/- 0.73 0.002% * 0.0601% (0.23 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 10.04 +/- 0.46 0.003% * 0.0196% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HG13 ILE 9 11.25 +/- 0.54 0.002% * 0.0276% (0.10 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 11.39 +/- 0.78 0.002% * 0.0244% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 9 13.50 +/- 0.81 0.001% * 0.0669% (0.25 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 12.73 +/- 0.90 0.001% * 0.0220% (0.08 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 12.98 +/- 1.05 0.001% * 0.0178% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 15.70 +/- 0.68 0.000% * 0.0487% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 15.22 +/- 0.89 0.000% * 0.0244% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 15.85 +/- 0.69 0.000% * 0.0178% (0.07 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.687, support = 5.48, residual support = 225.8: O T QD1 ILE 79 - HG12 ILE 79 2.14 +/- 0.01 31.626% * 93.8727% (0.73 5.79 244.02) = 92.445% kept QD2 LEU 35 - HG13 ILE 9 2.06 +/- 0.68 61.226% * 3.9351% (0.10 1.72 2.82) = 7.502% kept QG2 VAL 73 - HG12 ILE 79 3.26 +/- 0.38 4.459% * 0.3083% (0.70 0.02 0.14) = 0.043% QG2 ILE 48 - HG12 ILE 79 3.48 +/- 0.30 1.991% * 0.1448% (0.33 0.02 0.02) = 0.009% QD2 LEU 35 - HG12 ILE 79 5.44 +/- 0.50 0.120% * 0.1746% (0.40 0.02 0.02) = 0.001% QG2 THR 10 - HG2 ARG+ 78 5.00 +/- 0.83 0.289% * 0.0149% (0.03 0.02 0.42) = 0.000% T QD1 ILE 79 - HG2 ARG+ 78 5.62 +/- 0.61 0.119% * 0.0310% (0.07 0.02 73.82) = 0.000% T QD1 ILE 79 - HG13 ILE 9 7.08 +/- 0.60 0.025% * 0.0849% (0.19 0.02 9.34) = 0.000% QG2 THR 10 - HG12 ILE 79 8.84 +/- 0.30 0.006% * 0.1555% (0.35 0.02 14.32) = 0.000% QG2 ILE 48 - HG13 ILE 9 7.14 +/- 0.70 0.023% * 0.0379% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HG13 ILE 9 8.36 +/- 0.46 0.009% * 0.0807% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 7.39 +/- 0.20 0.018% * 0.0407% (0.09 0.02 55.08) = 0.000% QD1 LEU 57 - HG12 ILE 79 10.83 +/- 0.47 0.002% * 0.3245% (0.73 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 7.01 +/- 0.84 0.031% * 0.0167% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 ARG+ 78 7.52 +/- 0.35 0.018% * 0.0295% (0.07 0.02 0.02) = 0.000% QG2 VAL 4 - HG12 ILE 79 11.32 +/- 0.29 0.001% * 0.3245% (0.73 0.02 0.02) = 0.000% QG1 VAL 82 - HG12 ILE 79 9.85 +/- 0.42 0.003% * 0.1311% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 7.64 +/- 0.73 0.018% * 0.0139% (0.03 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 9.73 +/- 0.96 0.005% * 0.0310% (0.07 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 9 9.77 +/- 0.67 0.003% * 0.0343% (0.08 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 9 12.47 +/- 0.45 0.001% * 0.0849% (0.19 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 9.43 +/- 0.99 0.005% * 0.0125% (0.03 0.02 0.02) = 0.000% QD1 LEU 57 - HG13 ILE 9 13.89 +/- 0.71 0.000% * 0.0849% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 14.36 +/- 0.68 0.000% * 0.0310% (0.07 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.86, 0.71, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.43, residual support = 244.0: T HA ILE 79 - QD1 ILE 79 1.91 +/- 0.29 99.973% * 99.1186% (0.95 6.43 244.02) = 100.000% kept HA THR 10 - QD1 ILE 79 8.58 +/- 0.21 0.019% * 0.2108% (0.65 0.02 14.32) = 0.000% HA ASP- 54 - QD1 ILE 79 12.03 +/- 0.22 0.003% * 0.3259% (1.00 0.02 0.02) = 0.000% HA ASP- 83 - QD1 ILE 79 11.38 +/- 0.42 0.003% * 0.2722% (0.84 0.02 0.02) = 0.000% HA ASN 12 - QD1 ILE 79 11.49 +/- 0.60 0.003% * 0.0726% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2587 (5.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.24, residual support = 8.12: HA LEU 50 - QD1 ILE 79 2.19 +/- 0.41 99.653% * 99.8724% (0.65 4.24 8.12) = 100.000% kept HA ALA 81 - QD1 ILE 79 5.81 +/- 0.42 0.347% * 0.1276% (0.18 0.02 24.13) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2588 (4.87, 1.28, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 6.48, residual support = 244.0: O T HA ILE 79 - HG13 ILE 79 2.84 +/- 0.22 99.834% * 98.6685% (0.47 6.48 244.02) = 100.000% kept HA GLU- 60 - HG13 ILE 79 9.12 +/- 0.62 0.096% * 0.1740% (0.27 0.02 0.02) = 0.000% HA THR 10 - HG13 ILE 79 9.98 +/- 0.24 0.057% * 0.1238% (0.19 0.02 14.32) = 0.000% HA ASP- 54 - HG13 ILE 79 14.11 +/- 0.37 0.007% * 0.4298% (0.66 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 79 14.93 +/- 0.30 0.005% * 0.6039% (0.93 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 5.94, residual support = 244.0: O T HA ILE 79 - HG12 ILE 79 3.53 +/- 0.08 75.866% * 98.5187% (0.73 5.94 244.02) = 99.989% kept T HA ILE 79 - HG2 ARG+ 78 4.74 +/- 0.80 18.327% * 0.0317% (0.07 0.02 73.82) = 0.008% HA THR 10 - HG13 ILE 9 6.39 +/- 0.18 2.199% * 0.0467% (0.10 0.02 55.08) = 0.001% T HA ILE 79 - HG13 ILE 9 7.56 +/- 0.56 0.906% * 0.0868% (0.19 0.02 9.34) = 0.001% HA THR 10 - HG2 ARG+ 78 6.63 +/- 1.13 2.379% * 0.0171% (0.04 0.02 0.42) = 0.001% HA THR 10 - HG12 ILE 79 10.18 +/- 0.28 0.134% * 0.1783% (0.40 0.02 14.32) = 0.000% HA ASP- 83 - HG12 ILE 79 13.97 +/- 0.25 0.020% * 0.4252% (0.94 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 9 12.29 +/- 0.94 0.047% * 0.1113% (0.25 0.02 0.02) = 0.000% HA ASP- 54 - HG12 ILE 79 15.80 +/- 0.35 0.010% * 0.4005% (0.89 0.02 0.02) = 0.000% HA ASP- 54 - HG2 ARG+ 78 11.06 +/- 0.70 0.095% * 0.0383% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 15.18 +/- 1.00 0.012% * 0.0407% (0.09 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 9 18.66 +/- 0.82 0.004% * 0.1048% (0.23 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.119, support = 4.83, residual support = 69.0: O T HA ARG+ 78 - HG2 ARG+ 78 2.75 +/- 0.52 98.144% * 7.0164% (0.04 4.61 67.97) = 82.366% kept T HA ARG+ 78 - HG12 ILE 79 5.98 +/- 0.17 1.587% * 92.9003% (0.47 5.84 73.82) = 17.631% kept T HA ARG+ 78 - HG13 ILE 9 7.92 +/- 0.56 0.269% * 0.0833% (0.12 0.02 0.02) = 0.003% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2591 (9.21, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.225, support = 8.94, residual support = 111.2: HN HIS 80 - QG2 ILE 79 2.94 +/- 0.26 71.501% * 47.1134% (0.21 9.33 58.22) = 71.392% kept HN ILE 79 - QG2 ILE 79 3.50 +/- 0.10 26.792% * 50.2759% (0.26 7.98 244.02) = 28.547% kept HN ILE 79 - QG2 ILE 9 5.96 +/- 0.27 1.102% * 2.5909% (0.05 2.10 9.34) = 0.061% HN HIS 80 - QG2 ILE 9 6.62 +/- 0.36 0.605% * 0.0197% (0.04 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2592 (8.68, 0.83, 59.02 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 6.09, residual support = 22.8: HN ALA 81 - QG2 ILE 79 3.76 +/- 0.10 55.255% * 91.2917% (0.46 6.32 24.13) = 93.606% kept HN ALA 81 - QG2 ILE 9 3.94 +/- 0.48 44.289% * 7.7784% (0.09 2.75 3.21) = 6.393% kept HN VAL 84 - QG2 ILE 79 10.16 +/- 0.37 0.155% * 0.2440% (0.39 0.02 0.02) = 0.001% HN SER 67 - QG2 ILE 79 12.06 +/- 0.27 0.052% * 0.4536% (0.72 0.02 0.02) = 0.000% HN VAL 84 - QG2 ILE 9 10.49 +/- 0.36 0.121% * 0.0477% (0.08 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 79 11.87 +/- 0.26 0.059% * 0.0803% (0.13 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 9 11.83 +/- 0.44 0.062% * 0.0157% (0.03 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 9 16.75 +/- 0.50 0.007% * 0.0887% (0.14 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2593 (9.47, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.388, support = 4.69, residual support = 44.0: HN THR 10 - QG2 ILE 9 2.54 +/- 0.45 90.084% * 22.5675% (0.18 5.15 55.08) = 72.861% kept HN THR 10 - QG2 ILE 79 3.93 +/- 0.28 9.810% * 77.1901% (0.94 3.44 14.32) = 27.138% kept HN LYS+ 58 - QG2 ILE 79 8.37 +/- 0.17 0.097% * 0.2028% (0.42 0.02 0.02) = 0.001% HN LYS+ 58 - QG2 ILE 9 12.33 +/- 0.38 0.009% * 0.0396% (0.08 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 8.09, residual support = 244.0: O HN ILE 79 - HB ILE 79 2.21 +/- 0.03 98.489% * 99.5383% (0.26 8.09 244.02) = 99.997% kept HN HIS 80 - HB ILE 79 4.54 +/- 0.10 1.341% * 0.1969% (0.21 0.02 58.22) = 0.003% HN ILE 79 - HB ILE 9 6.62 +/- 0.31 0.145% * 0.1470% (0.16 0.02 9.34) = 0.000% HN HIS 80 - HB ILE 9 8.78 +/- 0.23 0.026% * 0.1177% (0.13 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.658, support = 5.24, residual support = 44.1: HN THR 10 - HB ILE 9 4.31 +/- 0.19 75.352% * 46.2330% (0.56 5.72 55.08) = 72.959% kept HN THR 10 - HB ILE 79 5.28 +/- 0.34 24.101% * 53.5714% (0.93 3.96 14.32) = 27.039% kept HN LYS+ 58 - HB ILE 79 9.94 +/- 0.21 0.506% * 0.1224% (0.42 0.02 0.02) = 0.001% HN LYS+ 58 - HB ILE 9 15.08 +/- 0.29 0.041% * 0.0732% (0.25 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2597 (6.93, 0.71, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.909, support = 1.02, residual support = 1.06: QD TYR 77 - QD1 ILE 79 4.78 +/- 0.16 73.784% * 65.7307% (0.90 1.11 1.23) = 84.876% kept QD TYR 22 - QD1 ILE 79 5.79 +/- 0.56 25.937% * 33.3088% (0.98 0.51 0.11) = 15.119% kept HD22 ASN 88 - QD1 ILE 79 12.38 +/- 0.88 0.279% * 0.9605% (0.73 0.02 0.02) = 0.005% Distance limit 4.64 A violated in 0 structures by 0.03 A, kept. Peak 2598 (9.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.238, support = 7.16, residual support = 110.3: HN HIS 80 - QD1 ILE 79 3.06 +/- 0.45 77.780% * 42.3205% (0.22 6.98 58.22) = 71.976% kept HN ILE 79 - QD1 ILE 79 3.79 +/- 0.12 22.220% * 57.6795% (0.28 7.62 244.02) = 28.024% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2599 (9.77, 0.71, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.83, residual support = 19.6: HN PHE 51 - QD1 ILE 79 3.72 +/- 0.25 100.000% *100.0000% (0.87 4.83 19.59) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2600 (9.21, 1.28, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 7.47, residual support = 244.0: HN ILE 79 - HG13 ILE 79 3.23 +/- 0.22 100.000% *100.0000% (0.51 7.47 244.02) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 6.51, residual support = 55.6: O HN ALA 81 - HA HIS 80 2.19 +/- 0.00 99.994% * 99.5348% (0.68 6.51 55.57) = 100.000% kept HN VAL 84 - HA HIS 80 11.31 +/- 0.41 0.005% * 0.0792% (0.17 0.02 0.02) = 0.000% HN SER 67 - HA HIS 80 18.73 +/- 0.24 0.000% * 0.3861% (0.85 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 6.35, residual support = 99.3: O HN HIS 80 - HA HIS 80 2.91 +/- 0.01 99.976% * 99.6119% (0.64 6.35 99.30) = 100.000% kept HN GLY 76 - HA HIS 80 12.49 +/- 0.12 0.016% * 0.1777% (0.36 0.02 0.02) = 0.000% HN ASP- 6 - HA HIS 80 13.95 +/- 0.31 0.008% * 0.2104% (0.43 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 4.1, residual support = 10.4: HN THR 10 - HA HIS 80 2.77 +/- 0.34 99.917% * 99.8853% (0.84 4.10 10.41) = 100.000% kept HN LYS+ 58 - HA HIS 80 9.32 +/- 0.28 0.083% * 0.1147% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 4.46, residual support = 86.1: O T HD2 HIS 80 - HB2 HIS 80 2.77 +/- 0.03 48.966% * 83.2931% (0.88 4.81 99.30) = 82.710% kept T QE PHE 51 - HB2 HIS 80 2.76 +/- 0.48 51.034% * 16.7069% (0.30 2.80 22.75) = 17.290% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.18, residual support = 22.7: T QD PHE 51 - HB2 HIS 80 3.51 +/- 0.35 99.963% * 98.6431% (0.20 3.18 22.75) = 99.999% kept QD TYR 5 - HB2 HIS 80 13.32 +/- 0.28 0.037% * 1.3569% (0.43 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02: T QD TYR 5 - HB3 HIS 80 13.49 +/- 0.20 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 4.80 A violated in 20 structures by 8.69 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.678, support = 3.51, residual support = 53.8: T QE PHE 51 - HB3 HIS 80 3.54 +/- 0.46 60.791% * 48.5694% (0.79 2.80 22.75) = 59.419% kept O T HD2 HIS 80 - HB3 HIS 80 3.84 +/- 0.06 39.209% * 51.4306% (0.51 4.54 99.30) = 40.581% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 6.14, residual support = 99.3: O HN HIS 80 - HB3 HIS 80 2.99 +/- 0.13 99.975% * 99.5990% (0.66 6.14 99.30) = 100.000% kept HN GLY 76 - HB3 HIS 80 12.69 +/- 0.14 0.018% * 0.1836% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB3 HIS 80 14.58 +/- 0.26 0.008% * 0.2174% (0.44 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 6.09, residual support = 110.0: HN GLN 49 - HB3 HIS 80 4.60 +/- 0.15 99.933% * 99.9337% (0.79 6.09 109.98) = 100.000% kept HN ASN 29 - HB3 HIS 80 15.58 +/- 0.24 0.067% * 0.0663% (0.16 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.01 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.91, residual support = 99.3: O HN HIS 80 - HB2 HIS 80 2.39 +/- 0.14 99.995% * 99.6432% (0.65 6.91 99.30) = 100.000% kept HN GLY 76 - HB2 HIS 80 13.23 +/- 0.20 0.004% * 0.1634% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB2 HIS 80 15.04 +/- 0.43 0.002% * 0.1935% (0.43 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.71, residual support = 110.0: HN GLN 49 - HB2 HIS 80 3.21 +/- 0.21 99.987% * 99.9398% (0.77 6.71 109.98) = 100.000% kept HN ASN 29 - HB2 HIS 80 14.45 +/- 0.26 0.013% * 0.0602% (0.16 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 5.9, residual support = 110.0: HB2 GLN 49 - HB3 HIS 80 3.62 +/- 0.11 94.533% * 98.6945% (0.66 5.90 109.98) = 99.994% kept HG2 GLN 49 - HB3 HIS 80 5.94 +/- 0.32 5.021% * 0.0912% (0.18 0.02 109.98) = 0.005% HG2 MET 46 - HB3 HIS 80 9.52 +/- 0.38 0.295% * 0.3347% (0.66 0.02 0.02) = 0.001% HB VAL 84 - HB3 HIS 80 12.88 +/- 0.57 0.049% * 0.2796% (0.55 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 HIS 80 13.18 +/- 0.22 0.041% * 0.2425% (0.48 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 HIS 80 12.75 +/- 0.73 0.054% * 0.1149% (0.23 0.02 0.02) = 0.000% QG GLU- 94 - HB3 HIS 80 17.92 +/- 1.38 0.007% * 0.2425% (0.48 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2615 (1.59, 2.60, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 4.72, residual support = 110.0: HB3 GLN 49 - HB3 HIS 80 4.48 +/- 0.34 94.041% * 97.7032% (0.91 4.72 109.98) = 99.984% kept HB2 LEU 57 - HB3 HIS 80 8.83 +/- 0.39 1.793% * 0.3319% (0.73 0.02 0.02) = 0.006% HB3 LYS+ 58 - HB3 HIS 80 8.62 +/- 0.32 1.960% * 0.1527% (0.33 0.02 0.02) = 0.003% HG2 ARG+ 47 - HB3 HIS 80 9.70 +/- 0.72 1.085% * 0.2682% (0.59 0.02 0.02) = 0.003% QD LYS+ 58 - HB3 HIS 80 10.24 +/- 0.76 0.733% * 0.2514% (0.55 0.02 0.02) = 0.002% QD LYS+ 66 - HB3 HIS 80 15.59 +/- 0.52 0.057% * 0.4109% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 HIS 80 14.21 +/- 0.79 0.105% * 0.1704% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HB3 HIS 80 12.71 +/- 0.26 0.192% * 0.0640% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 HIS 80 16.98 +/- 0.51 0.035% * 0.3463% (0.76 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 HIS 80 56.48 +/-10.94 0.000% * 0.3010% (0.66 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 4.31, residual support = 99.3: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 99.997% * 97.6201% (0.87 4.31 99.30) = 100.000% kept QG MET 18 - HB2 HIS 80 11.49 +/- 0.61 0.001% * 0.2803% (0.54 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 HIS 80 14.49 +/- 1.34 0.000% * 0.4610% (0.89 0.02 0.02) = 0.000% HB3 TYR 5 - HB2 HIS 80 14.13 +/- 0.32 0.000% * 0.4529% (0.87 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 14.76 +/- 0.46 0.000% * 0.2803% (0.54 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 14.48 +/- 0.30 0.000% * 0.2431% (0.47 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 16.54 +/- 0.31 0.000% * 0.4008% (0.77 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 24.52 +/- 2.99 0.000% * 0.2616% (0.50 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.9, residual support = 110.0: T HB2 GLN 49 - HB2 HIS 80 1.99 +/- 0.14 99.979% * 98.9776% (0.84 5.90 109.98) = 100.000% kept HG2 MET 46 - HB2 HIS 80 8.84 +/- 0.49 0.016% * 0.1591% (0.40 0.02 0.02) = 0.000% HB VAL 84 - HB2 HIS 80 11.69 +/- 0.64 0.003% * 0.3078% (0.77 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 HIS 80 13.16 +/- 0.19 0.001% * 0.2841% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 HIS 80 14.10 +/- 0.67 0.001% * 0.1727% (0.43 0.02 0.02) = 0.000% QG GLU- 94 - HB2 HIS 80 16.42 +/- 1.41 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 4.83, residual support = 110.0: T HB3 GLN 49 - HB2 HIS 80 3.07 +/- 0.46 98.615% * 97.7357% (0.82 4.83 109.98) = 99.997% kept HB2 LEU 57 - HB2 HIS 80 8.22 +/- 0.40 0.365% * 0.2308% (0.47 0.02 0.02) = 0.001% HG2 ARG+ 47 - HB2 HIS 80 8.20 +/- 0.74 0.442% * 0.1646% (0.33 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 HIS 80 7.99 +/- 0.43 0.371% * 0.1466% (0.30 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 HIS 80 9.71 +/- 0.70 0.122% * 0.1496% (0.30 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 HIS 80 14.49 +/- 0.50 0.012% * 0.4150% (0.84 0.02 0.02) = 0.000% HB VAL 73 - HB2 HIS 80 12.17 +/- 0.42 0.031% * 0.1496% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 HIS 80 17.17 +/- 0.54 0.005% * 0.4348% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 HIS 80 13.96 +/- 0.78 0.016% * 0.0868% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 HIS 80 14.89 +/- 0.45 0.010% * 0.0677% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 HIS 80 15.55 +/- 0.29 0.008% * 0.0868% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 HIS 80 17.87 +/- 0.50 0.003% * 0.1354% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 HIS 80 56.11 +/-10.59 0.000% * 0.1967% (0.40 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 5.19, residual support = 58.2: HA ILE 79 - HB2 HIS 80 4.45 +/- 0.11 91.926% * 98.7017% (0.68 5.19 58.22) = 99.961% kept HA THR 10 - HB2 HIS 80 7.27 +/- 0.27 4.871% * 0.4935% (0.88 0.02 10.41) = 0.026% HA ASN 12 - HB2 HIS 80 8.46 +/- 0.75 2.649% * 0.3987% (0.71 0.02 11.13) = 0.012% HA ASP- 83 - HB2 HIS 80 10.84 +/- 0.28 0.454% * 0.1242% (0.22 0.02 0.02) = 0.001% HA ASP- 54 - HB2 HIS 80 13.90 +/- 0.39 0.100% * 0.2819% (0.50 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 99.3: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 99.991% * 99.2008% (0.89 4.31 99.30) = 100.000% kept QB TYR 77 - HB3 HIS 80 8.34 +/- 0.15 0.009% * 0.3410% (0.66 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 17.12 +/- 0.58 0.000% * 0.3760% (0.73 0.02 0.02) = 0.000% T HA ARG+ 74 - HB3 HIS 80 15.33 +/- 0.37 0.000% * 0.0822% (0.16 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 4.26, residual support = 30.8: HA ILE 48 - HA ALA 81 2.79 +/- 0.19 99.982% * 99.2254% (0.57 4.26 30.83) = 100.000% kept HA GLU- 19 - HA ALA 81 12.54 +/- 0.55 0.014% * 0.5560% (0.68 0.02 0.02) = 0.000% HA ASP- 6 - HA ALA 81 14.90 +/- 0.34 0.005% * 0.2186% (0.27 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.541, support = 1.93, residual support = 8.89: T HB VAL 82 - HA ALA 81 4.47 +/- 0.24 35.851% * 21.0691% (0.16 3.60 20.81) = 36.335% kept HB2 LEU 35 - HA ALA 81 4.99 +/- 0.32 19.273% * 34.1351% (0.78 1.16 2.60) = 31.647% kept HG LEU 35 - HA ALA 81 5.57 +/- 1.07 17.206% * 23.7547% (0.78 0.81 2.60) = 19.661% kept HB3 MET 46 - HA ALA 81 5.48 +/- 0.61 12.802% * 19.8966% (0.70 0.75 0.02) = 12.253% kept QB LYS+ 32 - HA ALA 81 5.26 +/- 0.23 13.651% * 0.1171% (0.16 0.02 0.02) = 0.077% HG2 LYS+ 32 - HA ALA 81 8.27 +/- 0.54 0.997% * 0.4942% (0.65 0.02 0.02) = 0.024% T HB2 LEU 50 - HA ALA 81 10.71 +/- 0.25 0.184% * 0.4296% (0.57 0.02 0.02) = 0.004% HG3 PRO 17 - HA ALA 81 14.26 +/- 0.99 0.036% * 0.1036% (0.14 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2623 (0.83, 5.24, 50.28 ppm): 11 chemical-shift based assignments, quality = 0.741, support = 2.08, residual support = 19.9: T QG2 ILE 79 - HA ALA 81 4.13 +/- 0.08 55.823% * 33.2845% (0.77 2.29 24.13) = 75.408% kept QG2 VAL 84 - HA ALA 81 5.43 +/- 0.22 11.250% * 21.6143% (0.76 1.51 0.14) = 9.868% kept QG2 VAL 39 - HA ALA 81 5.47 +/- 0.42 11.589% * 16.7977% (0.63 1.41 0.10) = 7.901% kept QG2 THR 10 - HA ALA 81 6.19 +/- 0.25 5.252% * 19.2244% (0.54 1.89 37.69) = 4.098% kept T QG2 ILE 9 - HA ALA 81 5.82 +/- 0.48 8.173% * 8.0502% (0.60 0.71 3.21) = 2.670% kept QD1 ILE 9 - HA ALA 81 6.54 +/- 0.44 3.846% * 0.1920% (0.51 0.02 3.21) = 0.030% QG1 VAL 84 - HA ALA 81 7.79 +/- 0.23 1.265% * 0.2156% (0.57 0.02 0.14) = 0.011% QD2 LEU 61 - HA ALA 81 7.54 +/- 1.06 2.100% * 0.1220% (0.32 0.02 0.02) = 0.010% QD2 LEU 37 - HA ALA 81 9.19 +/- 0.49 0.484% * 0.0916% (0.24 0.02 0.02) = 0.002% T QD1 LEU 68 - HA ALA 81 10.69 +/- 0.31 0.188% * 0.1114% (0.29 0.02 0.02) = 0.001% HG LEU 71 - HA ALA 81 14.49 +/- 0.26 0.030% * 0.2962% (0.78 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2624 (0.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 6.44, residual support = 30.8: T QD1 ILE 48 - HA ALA 81 2.34 +/- 0.25 98.907% * 91.9368% (0.65 6.44 30.83) = 99.968% kept QG2 THR 10 - HA ALA 81 6.19 +/- 0.25 0.341% * 7.7400% (0.19 1.89 37.69) = 0.029% QD1 LEU 31 - HA ALA 81 5.58 +/- 0.46 0.751% * 0.3232% (0.74 0.02 0.02) = 0.003% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.701, support = 2.53, residual support = 4.38: QG2 VAL 39 - HA VAL 82 3.20 +/- 0.97 77.928% * 44.9867% (0.67 2.54 4.05) = 80.868% kept QG2 VAL 84 - HA VAL 82 4.91 +/- 0.39 15.788% * 52.4080% (0.81 2.46 5.75) = 19.086% kept QG2 THR 10 - HA VAL 82 6.17 +/- 0.32 2.952% * 0.3030% (0.58 0.02 0.02) = 0.021% QG1 VAL 84 - HA VAL 82 7.27 +/- 0.27 1.100% * 0.3209% (0.61 0.02 5.75) = 0.008% QG2 ILE 79 - HA VAL 82 7.42 +/- 0.10 0.790% * 0.4331% (0.83 0.02 0.02) = 0.008% QG2 ILE 9 - HA VAL 82 6.78 +/- 0.87 0.952% * 0.3377% (0.64 0.02 0.02) = 0.007% QD1 ILE 9 - HA VAL 82 8.79 +/- 0.68 0.238% * 0.2859% (0.55 0.02 0.02) = 0.002% QD2 LEU 61 - HA VAL 82 10.89 +/- 1.11 0.133% * 0.1817% (0.35 0.02 0.02) = 0.001% QD2 LEU 37 - HA VAL 82 9.90 +/- 0.94 0.100% * 0.1364% (0.26 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 82 14.06 +/- 0.44 0.017% * 0.1658% (0.32 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 82 18.67 +/- 0.31 0.003% * 0.4409% (0.84 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 1 structures by 0.05 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 3.41, residual support = 47.7: O T QG1 VAL 82 - HA VAL 82 2.82 +/- 0.46 96.108% * 98.5701% (0.55 3.41 47.75) = 99.993% kept QD1 ILE 48 - HA VAL 82 5.59 +/- 0.26 2.325% * 0.1378% (0.13 0.02 17.87) = 0.003% QG2 THR 10 - HA VAL 82 6.17 +/- 0.32 1.242% * 0.2505% (0.24 0.02 0.02) = 0.003% QD1 LEU 31 - HA VAL 82 8.92 +/- 0.68 0.169% * 0.2226% (0.21 0.02 0.02) = 0.000% QD1 ILE 79 - HA VAL 82 9.33 +/- 0.37 0.096% * 0.1988% (0.19 0.02 0.02) = 0.000% QD1 LEU 57 - HA VAL 82 10.42 +/- 1.20 0.045% * 0.1988% (0.19 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 82 13.04 +/- 0.34 0.014% * 0.2226% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 19.94 +/- 0.52 0.001% * 0.1988% (0.19 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.09 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 2.57, residual support = 4.81: QG2 VAL 84 - HB VAL 82 4.64 +/- 1.22 46.387% * 42.9577% (0.99 2.64 5.75) = 56.772% kept T QG2 VAL 39 - HB VAL 82 5.11 +/- 0.91 31.616% * 42.1817% (0.96 2.66 4.05) = 37.995% kept T QG2 THR 10 - HB VAL 82 6.05 +/- 1.25 14.149% * 12.8178% (0.70 1.11 0.02) = 5.167% kept T QG2 ILE 9 - HB VAL 82 7.74 +/- 1.41 3.013% * 0.3108% (0.94 0.02 0.02) = 0.027% QG1 VAL 84 - HB VAL 82 7.12 +/- 1.10 2.007% * 0.3033% (0.92 0.02 5.75) = 0.017% T QG2 ILE 79 - HB VAL 82 7.45 +/- 0.26 1.691% * 0.3220% (0.98 0.02 0.02) = 0.016% QD1 ILE 9 - HB VAL 82 9.34 +/- 0.91 0.579% * 0.2850% (0.87 0.02 0.02) = 0.005% QD2 LEU 37 - HB VAL 82 11.34 +/- 0.65 0.147% * 0.1728% (0.52 0.02 0.02) = 0.001% QD2 LEU 61 - HB VAL 82 9.98 +/- 1.38 0.306% * 0.0731% (0.22 0.02 0.02) = 0.001% T QD1 LEU 68 - HB VAL 82 14.09 +/- 0.49 0.034% * 0.1993% (0.61 0.02 0.02) = 0.000% T QD1 LEU 50 - HB VAL 82 12.70 +/- 0.51 0.063% * 0.0819% (0.25 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 82 18.03 +/- 0.99 0.007% * 0.2946% (0.89 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 3 structures by 0.10 A, kept. Peak 2628 (0.68, 1.85, 35.72 ppm): 4 chemical-shift based assignments, quality = 0.374, support = 4.23, residual support = 47.7: O T QG1 VAL 82 - HB VAL 82 2.12 +/- 0.02 99.265% * 83.5836% (0.37 4.23 47.75) = 99.930% kept T QG2 THR 10 - HB VAL 82 6.05 +/- 1.25 0.365% * 15.5448% (0.27 1.11 0.02) = 0.068% QD1 ILE 48 - HB VAL 82 5.67 +/- 0.55 0.351% * 0.3591% (0.34 0.02 17.87) = 0.002% QD1 LEU 31 - HB VAL 82 9.02 +/- 0.61 0.018% * 0.5125% (0.49 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2629 (5.23, 1.85, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.6, residual support = 20.8: T HA ALA 81 - HB VAL 82 4.47 +/- 0.24 99.559% * 99.0301% (0.83 3.60 20.81) = 99.997% kept T HA LEU 50 - HB VAL 82 11.15 +/- 0.41 0.420% * 0.6232% (0.94 0.02 0.02) = 0.003% HA TYR 22 - HB VAL 82 18.39 +/- 0.62 0.021% * 0.3466% (0.52 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 1 structures by 0.08 A, kept. Peak 2630 (2.22, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.363, support = 0.0199, residual support = 3.69: QG GLU- 89 - QG1 VAL 82 2.93 +/- 0.67 82.618% * 3.1025% (0.11 0.02 0.02) = 48.792% kept HG2 GLN 49 - QG1 VAL 82 4.88 +/- 0.98 6.613% * 22.4708% (0.78 0.02 4.47) = 28.288% kept HG2 MET 46 - QG1 VAL 82 4.64 +/- 0.51 10.669% * 11.1587% (0.39 0.02 10.67) = 22.661% kept HG3 GLU- 36 - QG1 VAL 82 11.02 +/- 0.73 0.059% * 14.8301% (0.52 0.02 0.02) = 0.167% QG GLU- 94 - QG1 VAL 82 12.78 +/- 0.93 0.025% * 15.7472% (0.55 0.02 0.02) = 0.076% HG2 PRO 23 - QG1 VAL 82 18.59 +/- 0.39 0.002% * 22.4708% (0.78 0.02 0.02) = 0.008% HG LEU 68 - QG1 VAL 82 14.70 +/- 1.05 0.009% * 3.1025% (0.11 0.02 0.02) = 0.005% HB2 MET 26 - QG1 VAL 82 16.36 +/- 0.55 0.004% * 3.1025% (0.11 0.02 0.02) = 0.003% HG2 GLU- 3 - QG1 VAL 82 21.49 +/- 0.79 0.001% * 4.0148% (0.14 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2631 (2.83, 0.69, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 2.88, residual support = 53.1: T HB3 ASN 12 - QG1 VAL 82 3.51 +/- 0.20 100.000% *100.0000% (0.49 2.88 53.08) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 2632 (5.22, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.421, support = 3.87, residual support = 20.8: HA ALA 81 - QG1 VAL 82 3.88 +/- 0.46 99.294% * 98.8063% (0.42 3.87 20.81) = 99.993% kept HA LEU 50 - QG1 VAL 82 9.12 +/- 0.51 0.682% * 0.9516% (0.78 0.02 0.02) = 0.007% HA TYR 22 - QG1 VAL 82 15.92 +/- 0.39 0.024% * 0.2421% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 3 structures by 0.15 A, kept. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 3.76, residual support = 20.8: O HN VAL 82 - HA ALA 81 2.21 +/- 0.03 99.960% * 97.7548% (0.60 3.76 20.81) = 100.000% kept HN LEU 61 - HA ALA 81 8.32 +/- 0.23 0.036% * 0.6664% (0.77 0.02 0.02) = 0.000% HN LEU 57 - HA ALA 81 13.56 +/- 0.39 0.002% * 0.6431% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HA ALA 81 13.23 +/- 0.35 0.002% * 0.2795% (0.32 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 25.35 +/- 2.44 0.000% * 0.6561% (0.76 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 0.02, residual support = 0.129: HN VAL 84 - HA ALA 81 7.44 +/- 0.42 81.331% * 52.1659% (0.68 0.02 0.14) = 88.684% kept HN THR 85 - HA ALA 81 9.56 +/- 0.27 18.189% * 29.2726% (0.38 0.02 0.02) = 11.129% kept HN SER 67 - HA ALA 81 17.64 +/- 0.26 0.480% * 18.5616% (0.24 0.02 0.02) = 0.186% Distance limit 3.65 A violated in 20 structures by 3.54 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 4.16, residual support = 8.32: HN ARG+ 47 - HA ALA 81 3.78 +/- 0.19 100.000% *100.0000% (0.78 4.16 8.32) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 7.29, residual support = 20.7: HN GLN 49 - HA ALA 81 4.03 +/- 0.23 99.814% * 99.8951% (0.57 7.29 20.66) = 100.000% kept HN ASN 29 - HA ALA 81 11.61 +/- 0.27 0.186% * 0.1049% (0.22 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 4.26, residual support = 18.8: O HN ALA 81 - QB ALA 81 2.29 +/- 0.11 99.793% * 98.7516% (0.49 4.26 18.78) = 99.999% kept HN VAL 84 - QB ALA 81 6.77 +/- 0.60 0.161% * 0.3916% (0.41 0.02 0.14) = 0.001% HN THR 85 - QB ALA 81 8.36 +/- 0.62 0.044% * 0.1289% (0.14 0.02 0.02) = 0.000% HN SER 67 - QB ALA 81 14.72 +/- 0.50 0.002% * 0.7279% (0.76 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.74, residual support = 47.7: O HN VAL 82 - HA VAL 82 2.91 +/- 0.03 99.965% * 98.3565% (0.80 3.74 47.75) = 100.000% kept HN LEU 61 - HA VAL 82 11.97 +/- 0.61 0.022% * 0.5446% (0.83 0.02 0.02) = 0.000% HN LEU 57 - HA VAL 82 15.32 +/- 0.97 0.005% * 0.4246% (0.64 0.02 0.02) = 0.000% HN GLU- 19 - HA VAL 82 14.25 +/- 0.85 0.008% * 0.1237% (0.19 0.02 0.02) = 0.000% HN MET 1 - HA VAL 82 28.97 +/- 2.88 0.000% * 0.5506% (0.84 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 4.39, residual support = 26.9: O HN ASP- 83 - HA VAL 82 2.45 +/- 0.16 99.010% * 96.7466% (0.73 4.39 26.86) = 99.997% kept HN VAL 39 - HA VAL 82 7.21 +/- 1.39 0.434% * 0.3883% (0.64 0.02 4.05) = 0.002% HN THR 11 - HA VAL 82 6.17 +/- 0.30 0.461% * 0.1267% (0.21 0.02 0.02) = 0.001% HN ASN 88 - HA VAL 82 7.99 +/- 0.50 0.092% * 0.2673% (0.44 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 82 16.08 +/- 0.49 0.001% * 0.4243% (0.70 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 16.89 +/- 0.68 0.001% * 0.4806% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 26.35 +/- 3.52 0.000% * 0.4407% (0.73 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 26.26 +/- 0.62 0.000% * 0.3287% (0.55 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 82 34.94 +/- 6.44 0.000% * 0.2673% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 27.97 +/- 4.11 0.000% * 0.0890% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 51.76 +/-11.35 0.000% * 0.4407% (0.73 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2640 (8.62, 1.85, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 4.53, residual support = 47.7: O HN VAL 82 - HB VAL 82 2.91 +/- 0.43 99.936% * 98.6371% (0.94 4.53 47.75) = 100.000% kept HN LEU 61 - HB VAL 82 10.70 +/- 1.34 0.041% * 0.4516% (0.98 0.02 0.02) = 0.000% HN LEU 57 - HB VAL 82 13.71 +/- 0.67 0.012% * 0.3521% (0.76 0.02 0.02) = 0.000% HN GLU- 19 - HB VAL 82 15.23 +/- 1.63 0.011% * 0.1026% (0.22 0.02 0.02) = 0.000% HN MET 1 - HB VAL 82 29.35 +/- 2.65 0.000% * 0.4567% (0.99 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2641 (8.33, 1.85, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.71, residual support = 26.9: HN ASP- 83 - HB VAL 82 3.91 +/- 0.21 89.490% * 97.1989% (0.99 4.71 26.86) = 99.974% kept HN THR 11 - HB VAL 82 6.85 +/- 1.84 8.036% * 0.1868% (0.45 0.02 0.02) = 0.017% HN ASN 88 - HB VAL 82 7.93 +/- 0.81 1.800% * 0.3184% (0.76 0.02 0.02) = 0.007% HN VAL 39 - HB VAL 82 9.23 +/- 1.23 0.622% * 0.2192% (0.52 0.02 4.05) = 0.002% HN GLN 56 - HB VAL 82 15.61 +/- 0.50 0.024% * 0.3184% (0.76 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 82 15.86 +/- 0.94 0.026% * 0.2527% (0.61 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 82 26.98 +/- 3.27 0.001% * 0.4129% (0.99 0.02 0.02) = 0.000% HN GLU- 3 - HB VAL 82 26.44 +/- 0.57 0.001% * 0.3614% (0.87 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 82 35.85 +/- 5.93 0.000% * 0.3184% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 82 52.77 +/-10.92 0.000% * 0.4129% (0.99 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 2 structures by 0.05 A, kept. Peak 2642 (8.33, 0.69, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 4.5, residual support = 26.9: HN ASP- 83 - QG1 VAL 82 3.42 +/- 0.45 92.787% * 97.0754% (0.79 4.50 26.86) = 99.978% kept HN ASN 88 - QG1 VAL 82 6.07 +/- 1.01 4.155% * 0.3324% (0.61 0.02 0.02) = 0.015% HN THR 11 - QG1 VAL 82 6.41 +/- 0.47 2.504% * 0.1950% (0.36 0.02 0.02) = 0.005% HN VAL 39 - QG1 VAL 82 8.58 +/- 0.75 0.464% * 0.2289% (0.42 0.02 4.05) = 0.001% HN GLN 56 - QG1 VAL 82 12.62 +/- 0.61 0.051% * 0.3324% (0.61 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 82 13.42 +/- 0.54 0.035% * 0.2638% (0.49 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 82 22.59 +/- 2.64 0.001% * 0.4311% (0.79 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 82 22.51 +/- 0.48 0.001% * 0.3773% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 82 30.13 +/- 5.08 0.000% * 0.3324% (0.61 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 82 44.34 +/- 9.16 0.000% * 0.4311% (0.79 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.06 A, kept. Peak 2643 (8.62, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 4.42, residual support = 47.7: HN VAL 82 - QG1 VAL 82 2.62 +/- 0.54 99.145% * 98.8880% (0.80 4.42 47.75) = 99.999% kept HN THR 85 - QG1 VAL 82 6.65 +/- 0.55 0.673% * 0.1119% (0.20 0.02 0.02) = 0.001% HN LEU 61 - QG1 VAL 82 8.59 +/- 0.61 0.137% * 0.3748% (0.67 0.02 0.02) = 0.001% HN LEU 57 - QG1 VAL 82 10.76 +/- 0.71 0.044% * 0.2361% (0.42 0.02 0.02) = 0.000% HN MET 1 - QG1 VAL 82 24.99 +/- 1.98 0.000% * 0.3892% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 1 structures by 0.04 A, kept. Peak 2644 (6.99, 0.69, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 1.47, residual support = 3.57: T HD2 HIS 80 - QG1 VAL 82 3.05 +/- 0.38 98.495% * 99.6230% (0.80 1.47 3.57) = 99.994% kept QE PHE 51 - QG1 VAL 82 6.17 +/- 0.56 1.505% * 0.3770% (0.22 0.02 0.02) = 0.006% Distance limit 3.46 A violated in 1 structures by 0.02 A, kept. Peak 2645 (7.33, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.14, support = 5.18, residual support = 53.1: HD22 ASN 12 - QG1 VAL 82 2.59 +/- 1.27 97.275% * 94.7332% (0.14 5.19 53.08) = 99.953% kept HN THR 14 - QG1 VAL 82 6.96 +/- 0.51 1.598% * 1.8093% (0.69 0.02 0.02) = 0.031% HN THR 41 - QG1 VAL 82 8.76 +/- 0.76 0.583% * 1.8706% (0.72 0.02 0.02) = 0.012% HN VAL 38 - QG1 VAL 82 10.41 +/- 0.73 0.212% * 1.2651% (0.49 0.02 0.02) = 0.003% QE PHE 16 - QG1 VAL 82 10.28 +/- 0.93 0.331% * 0.3218% (0.12 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 5 structures by 0.13 A, kept. Peak 2646 (4.82, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.556, support = 0.02, residual support = 44.7: HA ASN 12 - QG1 VAL 82 5.04 +/- 0.19 76.932% * 45.0823% (0.58 0.02 53.08) = 83.131% kept HA GLN 49 - QG1 VAL 82 6.80 +/- 0.62 14.984% * 37.6559% (0.49 0.02 4.47) = 13.524% kept HA THR 10 - QG1 VAL 82 7.42 +/- 0.54 8.084% * 17.2617% (0.22 0.02 0.02) = 3.345% kept Distance limit 4.19 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 37.7: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 99.995% * 99.0961% (0.76 3.00 37.65) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 90 10.50 +/- 1.81 0.005% * 0.1384% (0.16 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 83 25.49 +/- 4.67 0.000% * 0.4312% (0.50 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 26.35 +/- 4.38 0.000% * 0.0903% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 26.32 +/- 0.72 0.000% * 0.1476% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 39.97 +/- 2.62 0.000% * 0.0963% (0.11 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 37.7: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 99.994% * 99.2168% (0.75 3.00 37.65) = 100.000% kept T HB3 ASP- 90 - HB2 ASP- 83 10.50 +/- 1.81 0.005% * 0.3025% (0.34 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 12.79 +/- 0.95 0.001% * 0.1041% (0.12 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 19.93 +/- 0.71 0.000% * 0.1683% (0.19 0.02 0.02) = 0.000% T HB3 ASP- 54 - HB2 ASP- 83 26.32 +/- 0.72 0.000% * 0.2083% (0.24 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.572, support = 2.95, residual support = 37.8: O T HA ASP- 83 - HB3 ASP- 83 2.91 +/- 0.09 44.370% * 88.4565% (0.64 3.00 37.65) = 87.481% kept O HA ASP- 54 - HB3 ASP- 54 2.80 +/- 0.16 55.573% * 10.1068% (0.08 2.63 38.56) = 12.519% kept HA ASP- 83 - HB3 ASP- 90 10.20 +/- 1.54 0.038% * 0.1235% (0.13 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 14.66 +/- 0.41 0.003% * 0.3165% (0.34 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.22 +/- 0.42 0.003% * 0.2179% (0.24 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 13.40 +/- 1.80 0.007% * 0.0663% (0.07 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 14.52 +/- 0.30 0.003% * 0.0487% (0.05 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 16.27 +/- 0.63 0.002% * 0.0707% (0.08 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 17.87 +/- 1.55 0.001% * 0.0457% (0.05 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 24.62 +/- 0.65 0.000% * 0.3437% (0.37 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 25.22 +/- 0.65 0.000% * 0.1318% (0.14 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 26.38 +/- 2.60 0.000% * 0.0720% (0.08 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 37.7: O T HA ASP- 83 - HB2 ASP- 83 2.54 +/- 0.30 99.986% * 98.5929% (0.75 3.00 37.65) = 100.000% kept HA THR 10 - HB2 ASP- 83 11.79 +/- 0.88 0.011% * 0.2757% (0.31 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASP- 83 14.87 +/- 0.55 0.003% * 0.5125% (0.58 0.02 0.02) = 0.000% HA ASP- 54 - HB2 ASP- 83 25.68 +/- 0.60 0.000% * 0.6190% (0.70 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 4.01, residual support = 37.6: O HN ASP- 83 - HB2 ASP- 83 3.18 +/- 0.20 89.898% * 96.7324% (0.76 4.01 37.65) = 99.954% kept HN ASN 88 - HB2 ASP- 83 5.33 +/- 1.12 9.606% * 0.4025% (0.64 0.02 10.83) = 0.044% HN VAL 39 - HB2 ASP- 83 8.30 +/- 0.77 0.358% * 0.2160% (0.34 0.02 7.40) = 0.001% HN THR 11 - HB2 ASP- 83 9.95 +/- 0.98 0.134% * 0.2535% (0.40 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 18.68 +/- 0.52 0.002% * 0.2535% (0.40 0.02 0.02) = 0.000% HN GLU- 101 - HB2 ASP- 83 24.99 +/- 4.51 0.001% * 0.4819% (0.76 0.02 0.02) = 0.000% HN GLN 56 - HB2 ASP- 83 21.68 +/- 0.51 0.001% * 0.3310% (0.52 0.02 0.02) = 0.000% HN ASP- 105 - HB2 ASP- 83 33.30 +/- 7.36 0.000% * 0.4025% (0.64 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 29.92 +/- 0.77 0.000% * 0.4448% (0.70 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 50.22 +/-11.56 0.000% * 0.4819% (0.76 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 4.05, residual support = 16.9: HN VAL 84 - HB2 ASP- 83 3.91 +/- 0.45 49.193% * 53.5427% (0.61 4.72 20.91) = 53.739% kept HN THR 85 - HB2 ASP- 83 3.94 +/- 0.42 48.870% * 46.3942% (0.76 3.27 12.14) = 46.259% kept HN VAL 82 - HB2 ASP- 83 6.79 +/- 0.22 1.937% * 0.0631% (0.17 0.02 26.86) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.769, support = 4.04, residual support = 37.7: O HN ASP- 83 - HB3 ASP- 83 2.12 +/- 0.06 98.326% * 95.2159% (0.77 4.04 37.65) = 99.997% kept HN ASN 88 - HB3 ASP- 83 5.40 +/- 0.52 0.526% * 0.3937% (0.64 0.02 10.83) = 0.002% HN GLN 56 - HB3 ASP- 54 4.83 +/- 0.46 0.813% * 0.0723% (0.12 0.02 5.88) = 0.001% HN ASN 88 - HB3 ASP- 90 6.19 +/- 0.90 0.271% * 0.0825% (0.13 0.02 1.88) = 0.000% HN VAL 39 - HB3 ASP- 83 8.27 +/- 0.48 0.031% * 0.2113% (0.34 0.02 7.40) = 0.000% HN THR 11 - HB3 ASP- 83 8.85 +/- 0.63 0.021% * 0.2480% (0.40 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 90 10.43 +/- 1.30 0.010% * 0.0987% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 18.89 +/- 0.37 0.000% * 0.2480% (0.40 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 20.66 +/- 0.58 0.000% * 0.3238% (0.53 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 83 26.11 +/- 4.24 0.000% * 0.4713% (0.77 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 90 16.89 +/- 0.87 0.000% * 0.0520% (0.08 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 17.39 +/- 1.30 0.000% * 0.0443% (0.07 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 19.32 +/- 0.73 0.000% * 0.0554% (0.09 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 21.85 +/- 2.57 0.000% * 0.0678% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 83 34.38 +/- 7.31 0.000% * 0.3937% (0.64 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 20.46 +/- 1.13 0.000% * 0.0520% (0.08 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 29.75 +/- 0.59 0.000% * 0.4351% (0.71 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 23.47 +/- 0.78 0.000% * 0.1053% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 90 27.21 +/- 4.13 0.000% * 0.0987% (0.16 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 25.46 +/- 0.77 0.000% * 0.0972% (0.16 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 51.06 +/-11.92 0.000% * 0.4713% (0.77 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 23.37 +/- 0.27 0.000% * 0.0554% (0.09 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 26.29 +/- 1.77 0.000% * 0.0880% (0.14 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 25.54 +/- 0.52 0.000% * 0.0472% (0.08 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 36.86 +/- 6.86 0.000% * 0.0825% (0.13 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 34.09 +/- 1.27 0.000% * 0.0912% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 40.38 +/- 2.74 0.000% * 0.1053% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 54.52 +/-10.65 0.000% * 0.0987% (0.16 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 48.93 +/- 5.29 0.000% * 0.0880% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 54 64.41 +/-10.94 0.000% * 0.1053% (0.17 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.736, support = 4.31, residual support = 18.5: HN VAL 84 - HB3 ASP- 83 4.53 +/- 0.20 57.578% * 61.7143% (0.76 4.69 20.91) = 72.271% kept HN THR 85 - HB3 ASP- 83 4.96 +/- 0.35 35.801% * 38.0722% (0.67 3.31 12.14) = 27.722% kept HN THR 85 - HB3 ASP- 90 8.37 +/- 1.99 3.966% * 0.0482% (0.14 0.02 0.02) = 0.004% HN VAL 84 - HB3 ASP- 90 8.46 +/- 1.72 2.652% * 0.0551% (0.16 0.02 0.02) = 0.003% HN VAL 84 - HB3 ASP- 54 25.64 +/- 0.68 0.002% * 0.0588% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 27.61 +/- 0.68 0.001% * 0.0514% (0.15 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 5.05, residual support = 49.9: O HN VAL 84 - HA VAL 84 2.91 +/- 0.04 70.694% * 42.8746% (0.89 4.60 61.77) = 64.419% kept O HN THR 85 - HA VAL 84 3.39 +/- 0.19 29.306% * 57.1254% (0.93 5.86 28.34) = 35.581% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2656 (0.85, 4.17, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 4.0, residual support = 61.8: O T QG2 VAL 84 - HA VAL 84 2.63 +/- 0.17 68.418% * 39.3449% (0.70 3.82 61.77) = 59.537% kept O T QG1 VAL 84 - HA VAL 84 3.02 +/- 0.22 31.277% * 58.4903% (0.93 4.27 61.77) = 40.461% kept QG2 VAL 39 - HA VAL 84 6.73 +/- 0.35 0.260% * 0.2620% (0.89 0.02 0.02) = 0.002% QG2 THR 10 - HA VAL 84 11.03 +/- 0.53 0.013% * 0.2073% (0.70 0.02 0.02) = 0.000% QG2 ILE 9 - HA VAL 84 11.90 +/- 0.62 0.008% * 0.2684% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 84 11.28 +/- 0.47 0.011% * 0.1949% (0.66 0.02 0.02) = 0.000% T QD2 LEU 37 - HA VAL 84 13.14 +/- 0.53 0.005% * 0.2545% (0.86 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 84 13.55 +/- 0.59 0.004% * 0.2813% (0.95 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 84 17.20 +/- 0.61 0.001% * 0.2684% (0.91 0.02 0.02) = 0.000% QD1 LEU 50 - HA VAL 84 16.09 +/- 0.65 0.001% * 0.1721% (0.58 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 16.55 +/- 0.77 0.001% * 0.1065% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 20.23 +/- 0.77 0.000% * 0.1493% (0.50 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2658 (0.68, 4.17, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.491, support = 0.0197, residual support = 5.53: QG1 VAL 82 - HA VAL 84 4.89 +/- 0.87 91.420% * 26.2783% (0.50 0.02 5.75) = 96.115% kept QD1 ILE 48 - HA VAL 84 8.01 +/- 0.49 5.830% * 11.1200% (0.21 0.02 0.02) = 2.594% kept QG2 THR 10 - HA VAL 84 11.03 +/- 0.53 0.858% * 13.6971% (0.26 0.02 0.02) = 0.470% QD1 LEU 31 - HA VAL 84 11.72 +/- 0.68 0.627% * 17.0374% (0.33 0.02 0.02) = 0.427% QD1 LEU 57 - HA VAL 84 11.34 +/- 0.74 0.748% * 7.7066% (0.15 0.02 0.02) = 0.231% QD1 ILE 79 - HA VAL 84 12.49 +/- 0.69 0.421% * 7.7066% (0.15 0.02 0.02) = 0.130% QG2 VAL 73 - HA VAL 84 16.33 +/- 0.65 0.087% * 8.7473% (0.17 0.02 0.02) = 0.030% QG2 VAL 4 - HA VAL 84 23.78 +/- 0.53 0.010% * 7.7066% (0.15 0.02 0.02) = 0.003% Distance limit 3.48 A violated in 20 structures by 1.35 A, eliminated. Peak unassigned. Peak 2659 (0.97, 2.26, 31.51 ppm): 5 chemical-shift based assignments, quality = 0.382, support = 0.0199, residual support = 3.13: QG2 THR 41 - HB VAL 84 6.28 +/- 0.76 86.221% * 16.0374% (0.33 0.02 3.99) = 78.405% kept QG2 VAL 43 - HB VAL 84 9.06 +/- 0.92 10.495% * 28.1386% (0.58 0.02 0.02) = 16.745% kept QG2 THR 10 - HB VAL 84 11.75 +/- 0.41 2.549% * 29.6263% (0.61 0.02 0.02) = 4.283% kept HG LEU 57 - HB VAL 84 14.68 +/- 0.82 0.709% * 13.6661% (0.28 0.02 0.02) = 0.549% HG3 ARG+ 74 - HB VAL 84 25.06 +/- 1.20 0.026% * 12.5316% (0.26 0.02 0.02) = 0.019% Distance limit 4.18 A violated in 19 structures by 1.95 A, eliminated. Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 12 chemical-shift based assignments, quality = 0.545, support = 4.19, residual support = 61.8: O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 49.382% * 58.6811% (0.61 4.39 61.77) = 59.368% kept O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 50.583% * 39.2075% (0.46 3.90 61.77) = 40.631% kept QG2 VAL 39 - HB VAL 84 7.62 +/- 0.56 0.027% * 0.2555% (0.58 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.02 +/- 0.45 0.003% * 0.1901% (0.43 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 12.34 +/- 0.68 0.001% * 0.2618% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 84 11.75 +/- 0.41 0.002% * 0.2022% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.19 +/- 1.00 0.001% * 0.2482% (0.56 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.60 +/- 0.70 0.001% * 0.2743% (0.62 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.48 +/- 0.67 0.000% * 0.2618% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 15.39 +/- 0.51 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 16.12 +/- 0.77 0.000% * 0.1039% (0.24 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 18.76 +/- 0.70 0.000% * 0.1456% (0.33 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2661 (0.83, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.424, support = 4.1, residual support = 61.8: O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 50.582% * 58.2660% (0.50 3.90 61.77) = 59.941% kept O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 49.381% * 39.8868% (0.31 4.39 61.77) = 40.059% kept QG2 VAL 39 - HB VAL 84 7.62 +/- 0.56 0.027% * 0.2112% (0.36 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.02 +/- 0.45 0.003% * 0.3116% (0.52 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 84 11.48 +/- 0.85 0.002% * 0.2413% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 84 11.75 +/- 0.41 0.002% * 0.2494% (0.42 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 12.34 +/- 0.68 0.001% * 0.1962% (0.33 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.60 +/- 0.70 0.001% * 0.1533% (0.26 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.19 +/- 1.00 0.001% * 0.0576% (0.10 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 18.76 +/- 0.70 0.000% * 0.3528% (0.59 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.48 +/- 0.67 0.000% * 0.0738% (0.12 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 0.0196, residual support = 5.63: QG1 VAL 82 - HB VAL 84 5.50 +/- 0.68 94.095% * 30.6494% (0.48 0.02 5.75) = 97.873% kept QD1 LEU 57 - HB VAL 84 11.07 +/- 0.70 1.591% * 12.3783% (0.19 0.02 0.02) = 0.668% QD1 ILE 79 - HB VAL 84 11.97 +/- 0.67 1.106% * 12.3783% (0.19 0.02 0.02) = 0.464% QG2 THR 10 - HB VAL 84 11.75 +/- 0.41 1.155% * 11.5119% (0.18 0.02 0.02) = 0.451% QD1 LEU 31 - HB VAL 84 11.07 +/- 0.67 1.811% * 7.0236% (0.11 0.02 0.02) = 0.432% QG2 VAL 73 - HB VAL 84 15.71 +/- 0.59 0.221% * 13.6802% (0.21 0.02 0.02) = 0.103% QG2 VAL 4 - HB VAL 84 23.26 +/- 0.68 0.022% * 12.3783% (0.19 0.02 0.02) = 0.009% Distance limit 4.05 A violated in 20 structures by 1.45 A, eliminated. Peak unassigned. Peak 2663 (3.87, 0.85, 63.55 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.74, residual support = 57.8: HB3 SER 45 - QG1 VAL 84 2.30 +/- 0.40 99.782% * 97.1170% (0.80 5.74 57.81) = 99.999% kept T HB THR 41 - QG1 VAL 84 7.57 +/- 0.38 0.112% * 0.4190% (0.99 0.02 3.99) = 0.000% QB SER 95 - QG1 VAL 84 9.34 +/- 0.50 0.046% * 0.4190% (0.99 0.02 0.02) = 0.000% T HA VAL 39 - QG1 VAL 84 10.28 +/- 0.44 0.018% * 0.4227% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 84 9.90 +/- 0.48 0.022% * 0.1175% (0.28 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 84 11.55 +/- 0.62 0.012% * 0.0572% (0.14 0.02 0.02) = 0.000% T HA LEU 68 - QG1 VAL 84 15.96 +/- 0.26 0.002% * 0.3385% (0.80 0.02 0.02) = 0.000% HA VAL 38 - QG1 VAL 84 13.26 +/- 0.39 0.004% * 0.0941% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 84 19.02 +/- 0.32 0.001% * 0.3791% (0.90 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 84 20.32 +/- 3.88 0.001% * 0.1054% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 84 18.87 +/- 0.33 0.001% * 0.1305% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 84 33.45 +/- 6.67 0.000% * 0.3999% (0.95 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.01 A, kept. Peak 2664 (3.87, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 6.62, residual support = 57.8: HB3 SER 45 - QG2 VAL 84 3.99 +/- 0.19 93.837% * 97.9555% (0.89 6.62 57.81) = 99.983% kept T HB THR 41 - QG2 VAL 84 6.96 +/- 0.35 3.573% * 0.2659% (0.80 0.02 3.99) = 0.010% T HA VAL 39 - QG2 VAL 84 8.67 +/- 0.39 0.926% * 0.2829% (0.85 0.02 0.02) = 0.003% QB SER 95 - QG2 VAL 84 9.22 +/- 0.66 0.719% * 0.2659% (0.80 0.02 0.02) = 0.002% HA LYS+ 33 - QG2 VAL 84 9.14 +/- 0.44 0.715% * 0.1492% (0.45 0.02 0.02) = 0.001% HA VAL 38 - QG2 VAL 84 11.74 +/- 0.35 0.152% * 0.1260% (0.38 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 84 14.43 +/- 0.38 0.045% * 0.2958% (0.89 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 84 17.76 +/- 0.47 0.013% * 0.3058% (0.92 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 84 16.59 +/- 0.40 0.018% * 0.0473% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 84 34.22 +/- 6.66 0.001% * 0.3058% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 1 structures by 0.03 A, kept. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.492, support = 4.96, residual support = 50.7: O HN VAL 84 - HB VAL 84 3.41 +/- 0.47 75.237% * 38.5170% (0.43 4.78 61.77) = 66.885% kept HN THR 85 - HB VAL 84 4.20 +/- 0.66 23.361% * 61.4105% (0.62 5.34 28.34) = 33.112% kept HN VAL 82 - HB VAL 84 6.81 +/- 0.26 1.402% * 0.0724% (0.19 0.02 5.75) = 0.002% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2666 (8.64, 0.85, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 5.79, residual support = 41.7: HN THR 85 - QG1 VAL 84 2.90 +/- 0.58 46.466% * 63.1456% (0.98 6.21 28.34) = 60.044% kept HN VAL 84 - QG1 VAL 84 2.82 +/- 0.44 53.070% * 36.7904% (0.69 5.16 61.77) = 39.955% kept HN VAL 82 - QG1 VAL 84 6.43 +/- 0.16 0.464% * 0.0640% (0.31 0.02 5.75) = 0.001% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2667 (8.65, 0.83, 60.63 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 4.62, residual support = 59.4: HN VAL 84 - QG2 VAL 84 2.12 +/- 0.28 93.473% * 34.7230% (0.74 4.46 61.77) = 92.889% kept HN THR 85 - QG2 VAL 84 3.77 +/- 0.21 3.807% * 65.2337% (0.92 6.71 28.34) = 7.108% kept HN VAL 82 - QG2 VAL 84 3.95 +/- 0.13 2.719% * 0.0433% (0.21 0.02 5.75) = 0.003% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2668 (9.06, 0.83, 60.63 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 9.08, residual support = 47.4: HN ARG+ 47 - QG2 VAL 84 2.37 +/- 0.18 100.000% *100.0000% (0.89 9.08 47.39) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2669 (3.87, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 4.17, residual support = 29.4: T HB3 SER 45 - QG2 THR 85 3.39 +/- 0.39 70.089% * 96.7342% (0.94 4.18 29.41) = 99.807% kept HB THR 41 - QG2 THR 85 4.45 +/- 1.10 29.376% * 0.4387% (0.89 0.02 0.02) = 0.190% HA VAL 39 - QG2 THR 85 8.51 +/- 1.04 0.362% * 0.4628% (0.94 0.02 0.02) = 0.002% HA LYS+ 33 - QG2 THR 85 10.35 +/- 0.64 0.091% * 0.2193% (0.45 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 85 13.04 +/- 0.82 0.023% * 0.4387% (0.89 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 85 11.50 +/- 1.07 0.054% * 0.1836% (0.37 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 85 19.33 +/- 0.44 0.002% * 0.4628% (0.94 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 85 22.26 +/- 0.43 0.001% * 0.4849% (0.99 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 85 18.21 +/- 1.19 0.003% * 0.0857% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 85 32.56 +/- 8.06 0.000% * 0.4892% (1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2670 (4.21, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 3.69, residual support = 34.3: O T HB THR 85 - QG2 THR 85 2.16 +/- 0.01 90.171% * 52.5779% (0.61 3.71 34.28) = 91.518% kept O T HA THR 85 - QG2 THR 85 3.14 +/- 0.09 9.785% * 44.9027% (0.56 3.40 34.28) = 8.481% kept HA LYS+ 92 - QG2 THR 85 10.36 +/- 1.55 0.039% * 0.4309% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 85 16.80 +/- 4.09 0.003% * 0.4309% (0.92 0.02 0.02) = 0.000% HA GLU- 101 - QG2 THR 85 18.90 +/- 4.62 0.001% * 0.0632% (0.14 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 85 22.89 +/- 0.68 0.000% * 0.3899% (0.83 0.02 0.02) = 0.000% HA THR 2 - QG2 THR 85 27.68 +/- 0.61 0.000% * 0.4049% (0.87 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 85 29.10 +/- 0.76 0.000% * 0.4309% (0.92 0.02 0.02) = 0.000% HA GLU- 3 - QG2 THR 85 26.75 +/- 0.58 0.000% * 0.1592% (0.34 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 85 50.07 +/- 9.71 0.000% * 0.2093% (0.45 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2671 (8.20, 1.22, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 5.18, residual support = 45.5: HN GLY 86 - QG2 THR 85 2.70 +/- 0.38 93.034% * 61.5022% (0.61 5.26 47.13) = 95.859% kept HN GLY 87 - QG2 THR 85 4.32 +/- 0.15 6.642% * 37.2079% (0.56 3.41 7.18) = 4.140% kept HN ASP- 93 - QG2 THR 85 10.41 +/- 1.53 0.295% * 0.1729% (0.45 0.02 0.02) = 0.001% HN MET 96 - QG2 THR 85 14.53 +/- 1.67 0.010% * 0.1190% (0.31 0.02 0.02) = 0.000% HN LEU 31 - QG2 THR 85 14.66 +/- 0.46 0.004% * 0.2495% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - QG2 THR 85 16.34 +/- 3.51 0.009% * 0.0962% (0.25 0.02 0.02) = 0.000% HN GLY 64 - QG2 THR 85 15.43 +/- 0.63 0.004% * 0.2339% (0.61 0.02 0.02) = 0.000% HN GLY 108 - QG2 THR 85 31.72 +/- 7.91 0.001% * 0.0962% (0.25 0.02 0.02) = 0.000% HN ARG+ 115 - QG2 THR 85 46.78 +/- 9.63 0.000% * 0.3221% (0.83 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2672 (8.64, 1.22, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 4.89, residual support = 34.1: HN THR 85 - QG2 THR 85 2.56 +/- 0.34 94.270% * 63.9850% (1.00 4.93 34.28) = 96.743% kept HN VAL 84 - QG2 THR 85 4.15 +/- 0.50 5.648% * 35.9502% (0.76 3.62 28.34) = 3.257% kept HN VAL 82 - QG2 THR 85 8.39 +/- 0.53 0.081% * 0.0648% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2673 (1.06, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 6.47, residual support = 172.6: O T HB3 LEU 50 - HB2 LEU 50 1.75 +/- 0.00 99.979% * 99.2050% (0.88 6.47 172.64) = 100.000% kept QD2 LEU 71 - HB2 LEU 50 7.59 +/- 0.21 0.015% * 0.3067% (0.88 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.10 +/- 0.56 0.003% * 0.3018% (0.86 0.02 0.02) = 0.000% QB ALA 81 - HB2 LEU 50 9.90 +/- 0.30 0.003% * 0.1864% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.38, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 5.6, residual support = 32.1: T HB3 LYS+ 58 - HB2 LEU 50 2.26 +/- 0.17 99.876% * 98.4340% (0.70 5.60 32.06) = 100.000% kept HB3 LEU 7 - HB2 LEU 50 8.14 +/- 0.29 0.050% * 0.2133% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LEU 50 8.63 +/- 0.37 0.035% * 0.2133% (0.43 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 50 10.20 +/- 1.18 0.015% * 0.4045% (0.81 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.10 +/- 0.56 0.015% * 0.0985% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 50 10.59 +/- 0.52 0.010% * 0.1218% (0.24 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 50 43.28 +/- 6.41 0.000% * 0.1218% (0.24 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 50 67.35 +/-11.33 0.000% * 0.3929% (0.79 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.38, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.713, support = 5.45, residual support = 32.1: HB3 LYS+ 58 - HB3 LEU 50 3.91 +/- 0.17 95.259% * 98.3952% (0.71 5.45 32.06) = 99.988% kept HG LEU 28 - HB3 LEU 50 8.55 +/- 1.16 1.307% * 0.3855% (0.76 0.02 0.02) = 0.005% HB3 LEU 7 - HB3 LEU 50 7.62 +/- 0.31 1.854% * 0.1827% (0.36 0.02 0.02) = 0.004% HB2 ARG+ 74 - HB3 LEU 50 9.14 +/- 0.30 0.611% * 0.2516% (0.50 0.02 0.02) = 0.002% HG3 ARG+ 47 - HB3 LEU 50 9.61 +/- 0.60 0.454% * 0.0989% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 9.88 +/- 0.52 0.401% * 0.0982% (0.19 0.02 0.02) = 0.000% QB ALA 65 - HB3 LEU 50 12.09 +/- 0.16 0.113% * 0.0686% (0.14 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LEU 50 42.05 +/- 6.27 0.000% * 0.0989% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 LEU 50 66.36 +/-11.00 0.000% * 0.4204% (0.83 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.07 A, kept. Peak 2676 (1.84, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 6.47, residual support = 172.6: O T HB2 LEU 50 - HB3 LEU 50 1.75 +/- 0.00 98.971% * 98.5300% (0.87 6.47 172.64) = 99.999% kept HB2 LYS+ 58 - HB3 LEU 50 3.89 +/- 0.44 1.019% * 0.0949% (0.27 0.02 32.06) = 0.001% QB LYS+ 32 - HB3 LEU 50 9.68 +/- 0.40 0.004% * 0.2111% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB3 LEU 50 11.51 +/- 0.84 0.001% * 0.2907% (0.83 0.02 0.02) = 0.000% HG LEU 35 - HB3 LEU 50 10.89 +/- 0.83 0.002% * 0.1740% (0.50 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 50 12.23 +/- 0.75 0.001% * 0.2111% (0.60 0.02 0.02) = 0.000% HB2 LEU 35 - HB3 LEU 50 12.04 +/- 0.49 0.001% * 0.1740% (0.50 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LEU 50 13.20 +/- 0.60 0.001% * 0.1154% (0.33 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 50 16.95 +/- 1.42 0.000% * 0.1988% (0.57 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2677 (0.63, 4.04, 51.25 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 3.74, residual support = 25.0: QG1 VAL 4 - HD2 PRO 23 3.66 +/- 0.27 96.692% * 99.0918% (0.49 3.75 24.98) = 99.987% kept QB ALA 24 - HD2 PRO 23 6.86 +/- 0.01 2.384% * 0.4430% (0.41 0.02 14.90) = 0.011% QD1 LEU 31 - HD2 PRO 23 8.24 +/- 0.33 0.792% * 0.1474% (0.14 0.02 0.27) = 0.001% QD1 ILE 48 - HD2 PRO 23 11.40 +/- 0.40 0.115% * 0.2180% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HD2 PRO 23 15.69 +/- 0.25 0.017% * 0.0997% (0.09 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2678 (1.39, 4.29, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 3.35, residual support = 32.4: HG LEU 28 - HB2 SER 27 5.58 +/- 0.85 34.375% * 73.9655% (0.35 4.57 48.65) = 66.288% kept QB ALA 65 - HB2 SER 27 4.96 +/- 0.24 55.353% * 23.3230% (0.52 0.95 0.49) = 33.659% kept HG3 LYS+ 66 - HB2 SER 27 6.59 +/- 0.38 10.155% * 0.1921% (0.21 0.02 0.76) = 0.051% HB2 ARG+ 74 - HB2 SER 27 16.10 +/- 0.35 0.047% * 0.8458% (0.90 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 SER 27 16.68 +/- 0.33 0.037% * 0.7541% (0.81 0.02 0.02) = 0.001% QG2 THR 10 - HB2 SER 27 17.08 +/- 0.31 0.033% * 0.1709% (0.18 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 SER 27 59.85 +/- 9.41 0.000% * 0.7485% (0.80 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 1 structures by 0.11 A, kept. Peak 2679 (5.16, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.02, residual support = 0.02: HA PHE 51 - HG2 ARG+ 47 13.40 +/- 0.66 80.153% * 37.7541% (0.36 0.02 0.02) = 71.010% kept HA LEU 7 - HG2 ARG+ 47 16.93 +/- 0.52 19.847% * 62.2459% (0.60 0.02 0.02) = 28.990% kept Distance limit 4.80 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 2680 (4.53, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 6.22, residual support = 57.8: T HA SER 45 - QG2 VAL 84 3.45 +/- 0.16 81.288% * 98.1680% (0.90 6.23 57.81) = 99.937% kept HA PHE 91 - QG2 VAL 84 5.18 +/- 0.88 14.421% * 0.3103% (0.89 0.02 1.49) = 0.056% HA ASP- 93 - QG2 VAL 84 6.53 +/- 0.75 2.565% * 0.0993% (0.28 0.02 0.02) = 0.003% HB THR 11 - QG2 VAL 84 7.14 +/- 0.32 1.091% * 0.1442% (0.41 0.02 0.02) = 0.002% HA THR 41 - QG2 VAL 84 8.24 +/- 0.43 0.460% * 0.2789% (0.80 0.02 3.99) = 0.002% HB THR 10 - QG2 VAL 84 10.68 +/- 0.26 0.093% * 0.1097% (0.31 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 84 12.04 +/- 1.48 0.062% * 0.0716% (0.21 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 VAL 84 15.88 +/- 0.35 0.009% * 0.3187% (0.91 0.02 0.02) = 0.000% T HA TYR 100 - QG2 VAL 84 18.19 +/- 3.20 0.008% * 0.1950% (0.56 0.02 0.02) = 0.000% HA PRO 23 - QG2 VAL 84 18.67 +/- 0.39 0.003% * 0.3042% (0.87 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 2681 (4.18, 4.18, 63.55 ppm): 1 diagonal assignment: * HA THR 85 - HA THR 85 (0.20) kept Peak 2682 (8.65, 4.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.209, support = 4.59, residual support = 34.1: O HN THR 85 - HA THR 85 2.88 +/- 0.05 94.933% * 59.8612% (0.21 4.62 34.28) = 96.583% kept HN VAL 84 - HA THR 85 4.73 +/- 0.18 5.017% * 40.0811% (0.17 3.86 28.34) = 3.417% kept HN VAL 82 - HA THR 85 10.14 +/- 0.19 0.051% * 0.0577% (0.05 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2683 (8.19, 4.18, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.197, support = 3.78, residual support = 33.1: O HN GLY 86 - HA THR 85 3.44 +/- 0.10 49.864% * 64.1758% (0.20 4.48 47.13) = 64.984% kept HN GLY 87 - HA THR 85 3.45 +/- 0.21 49.996% * 34.4886% (0.19 2.47 7.18) = 35.016% kept HN ASP- 93 - HA THR 85 9.83 +/- 1.26 0.123% * 0.0467% (0.03 0.02 0.02) = 0.000% HN MET 96 - HA THR 85 16.00 +/- 1.43 0.006% * 0.2079% (0.14 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 85 19.12 +/- 3.69 0.005% * 0.1835% (0.13 0.02 0.02) = 0.000% HN GLY 64 - HA THR 85 17.42 +/- 0.56 0.003% * 0.2862% (0.20 0.02 0.02) = 0.000% HN LEU 31 - HA THR 85 17.90 +/- 0.65 0.003% * 0.2920% (0.20 0.02 0.02) = 0.000% HN GLY 108 - HA THR 85 39.03 +/- 8.86 0.000% * 0.1835% (0.13 0.02 0.02) = 0.000% HN ARG+ 115 - HA THR 85 57.15 +/-11.19 0.000% * 0.1357% (0.09 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2684 (1.23, 4.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 3.4, residual support = 34.3: O T QG2 THR 85 - HA THR 85 3.14 +/- 0.09 99.982% * 99.0269% (0.19 3.40 34.28) = 100.000% kept QG2 THR 10 - HA THR 85 14.22 +/- 0.23 0.012% * 0.3820% (0.12 0.02 0.02) = 0.000% HB3 LEU 61 - HA THR 85 17.68 +/- 0.40 0.003% * 0.4464% (0.14 0.02 0.02) = 0.000% HG LEU 31 - HA THR 85 18.04 +/- 1.12 0.003% * 0.1447% (0.05 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2685 (8.18, 3.93, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.705, support = 2.26, residual support = 4.59: O HN GLY 86 - QA GLY 86 2.23 +/- 0.03 44.441% * 50.7878% (0.76 2.51 5.55) = 78.772% kept O HN GLY 87 - QA GLY 87 2.21 +/- 0.04 46.763% * 6.9307% (0.26 1.00 1.37) = 11.311% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 7.988% * 35.5571% (0.78 1.71 0.59) = 9.913% kept HN GLY 86 - QA GLY 87 4.36 +/- 0.11 0.807% * 0.1353% (0.25 0.02 0.59) = 0.004% HN LEU 31 - HA2 GLY 76 16.95 +/- 0.28 0.000% * 0.3969% (0.74 0.02 0.02) = 0.000% HN MET 96 - QA GLY 86 18.04 +/- 1.57 0.000% * 0.4349% (0.82 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 18.11 +/- 0.65 0.000% * 0.3935% (0.74 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 20.80 +/- 3.52 0.000% * 0.4234% (0.79 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 18.49 +/- 0.70 0.000% * 0.4050% (0.76 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 18.75 +/- 0.81 0.000% * 0.4086% (0.77 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 17.57 +/- 1.23 0.000% * 0.1452% (0.27 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 18.18 +/- 0.87 0.000% * 0.1353% (0.25 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 21.23 +/- 3.32 0.000% * 0.1414% (0.27 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 36.86 +/- 9.45 0.000% * 0.4234% (0.79 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 19.20 +/- 0.65 0.000% * 0.1314% (0.25 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 86 34.89 +/- 8.93 0.000% * 0.1804% (0.34 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 25.73 +/- 0.87 0.000% * 0.4387% (0.82 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 27.22 +/- 0.42 0.000% * 0.4086% (0.77 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 28.48 +/- 0.72 0.000% * 0.4187% (0.78 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 38.58 +/- 9.14 0.000% * 0.1414% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 30.77 +/- 2.39 0.000% * 0.4271% (0.80 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 87 36.62 +/- 8.54 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HN SER 113 - QA GLY 86 46.95 +/-11.11 0.000% * 0.1220% (0.23 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 48.12 +/- 8.60 0.000% * 0.4271% (0.80 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 76 46.07 +/- 8.05 0.000% * 0.1820% (0.34 0.02 0.02) = 0.000% HN SER 113 - QA GLY 87 48.69 +/-10.94 0.000% * 0.0407% (0.08 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 86 55.14 +/-11.89 0.000% * 0.0768% (0.14 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 76 58.52 +/-11.74 0.000% * 0.1231% (0.23 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 87 56.84 +/-11.81 0.000% * 0.0257% (0.05 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 76 67.08 +/-13.33 0.000% * 0.0775% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2686 (8.19, 3.95, 45.43 ppm): 27 chemical-shift based assignments, quality = 0.512, support = 1.71, residual support = 3.19: O HN GLY 87 - QA GLY 87 2.21 +/- 0.04 46.760% * 36.7220% (0.75 1.00 1.37) = 50.027% kept O HN GLY 86 - QA GLY 86 2.23 +/- 0.03 44.438% * 34.5056% (0.28 2.51 5.55) = 44.673% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 7.987% * 22.7004% (0.27 1.71 0.59) = 5.282% kept HN GLY 86 - QA GLY 87 4.36 +/- 0.11 0.807% * 0.7627% (0.77 0.02 0.59) = 0.018% HN ASP- 93 - QA GLY 87 10.76 +/- 0.66 0.004% * 0.1958% (0.20 0.02 0.02) = 0.000% HN ASP- 93 - QA GLY 86 12.46 +/- 1.00 0.002% * 0.0706% (0.07 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 18.18 +/- 0.87 0.000% * 0.7627% (0.77 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 17.57 +/- 1.23 0.000% * 0.4978% (0.51 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 19.20 +/- 0.65 0.000% * 0.7886% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 21.23 +/- 3.32 0.000% * 0.4280% (0.43 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 18.11 +/- 0.65 0.000% * 0.2845% (0.29 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 18.49 +/- 0.70 0.000% * 0.2752% (0.28 0.02 0.02) = 0.000% HN MET 96 - QA GLY 86 18.04 +/- 1.57 0.000% * 0.1796% (0.18 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 20.80 +/- 3.52 0.000% * 0.1544% (0.16 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 16.95 +/- 0.28 0.000% * 0.0638% (0.06 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 38.58 +/- 9.14 0.000% * 0.4280% (0.43 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 18.75 +/- 0.81 0.000% * 0.0617% (0.06 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 36.86 +/- 9.45 0.000% * 0.1544% (0.16 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 87 54.17 +/-11.71 0.000% * 0.4978% (0.51 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 27.22 +/- 0.42 0.000% * 0.0617% (0.06 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 25.73 +/- 0.87 0.000% * 0.0403% (0.04 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 28.48 +/- 0.72 0.000% * 0.0594% (0.06 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 86 52.48 +/-11.76 0.000% * 0.1796% (0.18 0.02 0.02) = 0.000% HN ASP- 93 - HA2 GLY 76 26.32 +/- 0.69 0.000% * 0.0158% (0.02 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 30.77 +/- 2.39 0.000% * 0.0346% (0.04 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 48.12 +/- 8.60 0.000% * 0.0346% (0.04 0.02 0.02) = 0.000% HN ARG+ 115 - HA2 GLY 76 64.25 +/-12.87 0.000% * 0.0403% (0.04 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2689 (8.63, 3.93, 45.75 ppm): 18 chemical-shift based assignments, quality = 0.441, support = 2.09, residual support = 43.8: HN THR 85 - QA GLY 86 4.25 +/- 0.16 65.638% * 67.9634% (0.47 2.10 47.13) = 91.465% kept HN VAL 84 - QA GLY 86 5.57 +/- 0.60 16.251% * 25.3864% (0.18 2.00 8.52) = 8.459% kept HN THR 85 - QA GLY 87 5.70 +/- 0.26 11.943% * 0.2157% (0.16 0.02 7.18) = 0.053% HN VAL 82 - QA GLY 86 9.45 +/- 0.71 0.609% * 0.9135% (0.66 0.02 0.02) = 0.011% HN VAL 84 - QA GLY 87 6.61 +/- 0.28 5.015% * 0.0848% (0.06 0.02 3.15) = 0.009% HN VAL 82 - QA GLY 87 10.27 +/- 0.60 0.379% * 0.3051% (0.22 0.02 0.02) = 0.002% HN LEU 61 - HA2 GLY 76 15.85 +/- 0.22 0.025% * 0.5601% (0.40 0.02 0.02) = 0.000% HN LEU 57 - HA2 GLY 76 14.14 +/- 0.35 0.049% * 0.2562% (0.18 0.02 0.02) = 0.000% HN LEU 61 - QA GLY 86 16.41 +/- 0.63 0.021% * 0.5553% (0.40 0.02 0.02) = 0.000% HN VAL 82 - HA2 GLY 76 18.71 +/- 0.16 0.009% * 0.9215% (0.66 0.02 0.02) = 0.000% HN LEU 61 - QA GLY 87 15.58 +/- 1.06 0.033% * 0.1854% (0.13 0.02 0.02) = 0.000% HN MET 1 - HA2 GLY 76 19.42 +/- 1.37 0.008% * 0.6054% (0.44 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 86 19.99 +/- 1.22 0.007% * 0.2540% (0.18 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 87 18.81 +/- 1.59 0.011% * 0.0848% (0.06 0.02 0.02) = 0.000% HN THR 85 - HA2 GLY 76 26.23 +/- 0.26 0.001% * 0.6515% (0.47 0.02 0.02) = 0.000% HN VAL 84 - HA2 GLY 76 24.14 +/- 0.41 0.002% * 0.2562% (0.18 0.02 0.02) = 0.000% HN MET 1 - QA GLY 86 32.28 +/- 2.31 0.000% * 0.6002% (0.43 0.02 0.02) = 0.000% HN MET 1 - QA GLY 87 33.67 +/- 2.19 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2690 (8.31, 3.93, 45.75 ppm): 27 chemical-shift based assignments, quality = 0.334, support = 0.0196, residual support = 0.0196: HN ASP- 83 - QA GLY 86 6.09 +/- 0.69 75.805% * 3.0704% (0.28 0.02 0.02) = 76.926% kept HN GLN 56 - HA2 GLY 76 10.43 +/- 0.49 3.715% * 7.5843% (0.69 0.02 0.02) = 9.312% kept HN VAL 39 - QA GLY 86 11.19 +/- 0.68 2.074% * 8.8231% (0.81 0.02 0.02) = 6.047% kept HN ASP- 83 - QA GLY 87 7.94 +/- 0.42 16.613% * 1.0254% (0.09 0.02 0.02) = 5.630% kept HN VAL 39 - QA GLY 87 14.09 +/- 0.46 0.527% * 2.9466% (0.27 0.02 0.02) = 0.513% HN LEU 28 - HA2 GLY 76 17.13 +/- 0.34 0.166% * 8.5893% (0.78 0.02 0.02) = 0.472% HN GLU- 3 - HA2 GLY 76 14.23 +/- 0.32 0.510% * 1.5902% (0.15 0.02 0.02) = 0.268% HN LEU 28 - QA GLY 86 19.71 +/- 0.73 0.070% * 8.5149% (0.78 0.02 0.02) = 0.196% HN VAL 39 - HA2 GLY 76 20.41 +/- 0.32 0.060% * 8.9002% (0.81 0.02 0.02) = 0.177% HN MET 102 - QA GLY 86 24.76 +/- 5.33 0.052% * 5.8230% (0.53 0.02 0.02) = 0.101% HN GLN 56 - QA GLY 86 22.23 +/- 1.09 0.033% * 7.5186% (0.69 0.02 0.02) = 0.082% HN GLU- 101 - QA GLY 86 23.44 +/- 4.67 0.065% * 3.0704% (0.28 0.02 0.02) = 0.066% HN LEU 28 - QA GLY 87 20.02 +/- 0.85 0.066% * 2.8437% (0.26 0.02 0.02) = 0.062% HN ASP- 83 - HA2 GLY 76 22.26 +/- 0.20 0.036% * 3.0973% (0.28 0.02 0.02) = 0.037% HN GLN 56 - QA GLY 87 21.63 +/- 1.45 0.041% * 2.5110% (0.23 0.02 0.02) = 0.034% HN MET 102 - QA GLY 87 25.85 +/- 5.11 0.035% * 1.9447% (0.18 0.02 0.02) = 0.022% HN SER 103 - QA GLY 86 26.74 +/- 5.76 0.043% * 1.2182% (0.11 0.02 0.02) = 0.017% HN GLU- 101 - QA GLY 87 24.43 +/- 4.35 0.038% * 1.0254% (0.09 0.02 0.02) = 0.013% HN MET 102 - HA2 GLY 76 35.82 +/- 4.10 0.003% * 5.8739% (0.54 0.02 0.02) = 0.006% HN ASP- 112 - QA GLY 86 45.71 +/-11.14 0.004% * 3.0704% (0.28 0.02 0.02) = 0.004% HN GLU- 101 - HA2 GLY 76 34.34 +/- 3.66 0.004% * 3.0973% (0.28 0.02 0.02) = 0.004% HN SER 103 - QA GLY 87 28.01 +/- 5.51 0.024% * 0.4068% (0.04 0.02 0.02) = 0.003% HN GLU- 3 - QA GLY 86 30.52 +/- 0.73 0.005% * 1.5764% (0.14 0.02 0.02) = 0.003% HN ASP- 112 - QA GLY 87 47.47 +/-10.92 0.004% * 1.0254% (0.09 0.02 0.02) = 0.001% HN SER 103 - HA2 GLY 76 37.98 +/- 4.94 0.003% * 1.2288% (0.11 0.02 0.02) = 0.001% HN GLU- 3 - QA GLY 87 31.70 +/- 0.82 0.004% * 0.5265% (0.05 0.02 0.02) = 0.001% HN ASP- 112 - HA2 GLY 76 57.19 +/-11.58 0.000% * 3.0973% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 2691 (6.91, 2.77, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 51.1: O HD22 ASN 88 - QB ASN 88 2.87 +/- 0.49 99.986% * 99.2092% (0.96 3.44 51.11) = 100.000% kept HN GLY 59 - QB ASN 88 14.33 +/- 1.47 0.008% * 0.3384% (0.56 0.02 0.02) = 0.000% QD TYR 22 - QB ASN 88 16.57 +/- 0.86 0.003% * 0.2680% (0.45 0.02 0.02) = 0.000% QD TYR 77 - QB ASN 88 16.88 +/- 1.33 0.003% * 0.1845% (0.31 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2692 (8.33, 2.77, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.698, support = 3.99, residual support = 48.8: O HN ASN 88 - QB ASN 88 2.43 +/- 0.32 93.154% * 53.6195% (0.68 4.08 51.11) = 94.344% kept HN ASP- 83 - QB ASN 88 4.14 +/- 0.44 6.788% * 44.1164% (0.96 2.39 10.83) = 5.656% kept HN THR 11 - QB ASN 88 9.58 +/- 0.81 0.041% * 0.1435% (0.37 0.02 0.02) = 0.000% HN VAL 39 - QB ASN 88 10.95 +/- 0.52 0.015% * 0.2319% (0.60 0.02 0.95) = 0.000% HN GLN 56 - QB ASN 88 17.62 +/- 1.71 0.001% * 0.3193% (0.83 0.02 0.02) = 0.000% HN LEU 28 - QB ASN 88 18.24 +/- 1.05 0.001% * 0.2626% (0.68 0.02 0.02) = 0.000% HN GLU- 101 - QB ASN 88 25.54 +/- 3.86 0.000% * 0.3690% (0.96 0.02 0.02) = 0.000% HN ASP- 105 - QB ASN 88 33.37 +/- 6.57 0.000% * 0.2626% (0.68 0.02 0.02) = 0.000% HN GLU- 3 - QB ASN 88 28.54 +/- 1.10 0.000% * 0.3061% (0.80 0.02 0.02) = 0.000% HN ASP- 112 - QB ASN 88 48.22 +/-10.88 0.000% * 0.3690% (0.96 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2693 (8.47, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 4.56, residual support = 14.4: HN GLU- 89 - QB ASN 88 3.64 +/- 0.23 99.860% * 99.3345% (0.99 4.56 14.37) = 100.000% kept HN ASP- 15 - QB ASN 88 11.67 +/- 0.46 0.097% * 0.2140% (0.48 0.02 0.02) = 0.000% HN GLU- 60 - QB ASN 88 13.66 +/- 1.34 0.040% * 0.0979% (0.22 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASN 88 23.29 +/- 1.21 0.002% * 0.2666% (0.60 0.02 0.02) = 0.000% HN LEU 68 - QB ASN 88 21.66 +/- 1.16 0.002% * 0.0870% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2694 (7.62, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 51.1: O HD21 ASN 88 - QB ASN 88 2.51 +/- 0.53 99.985% * 98.6910% (0.96 3.44 51.11) = 100.000% kept HN PHE 16 - QB ASN 88 12.51 +/- 0.52 0.012% * 0.4084% (0.68 0.02 0.02) = 0.000% HN TYR 77 - QB ASN 88 20.31 +/- 1.36 0.001% * 0.4084% (0.68 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASN 88 19.30 +/- 1.82 0.002% * 0.2028% (0.34 0.02 0.02) = 0.000% HN ASP- 75 - QB ASN 88 23.51 +/- 1.44 0.000% * 0.2894% (0.48 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2695 (0.84, 2.77, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 1.55, residual support = 4.53: QG2 VAL 84 - QB ASN 88 4.83 +/- 0.36 58.878% * 38.3362% (0.99 1.62 5.10) = 67.430% kept QG1 VAL 84 - QB ASN 88 5.84 +/- 0.39 19.477% * 32.1140% (0.86 1.56 5.10) = 18.686% kept QG2 VAL 39 - QB ASN 88 6.02 +/- 0.42 17.281% * 26.8084% (0.92 1.23 0.95) = 13.839% kept QG2 THR 10 - QB ASN 88 8.52 +/- 1.00 2.448% * 0.3301% (0.69 0.02 0.02) = 0.024% QG2 ILE 9 - QB ASN 88 10.39 +/- 0.77 0.635% * 0.4247% (0.89 0.02 0.02) = 0.008% QG2 ILE 79 - QB ASN 88 10.73 +/- 0.88 0.532% * 0.4725% (0.99 0.02 0.02) = 0.008% QD1 ILE 9 - QB ASN 88 12.30 +/- 0.85 0.227% * 0.3792% (0.80 0.02 0.02) = 0.003% QD2 LEU 37 - QB ASN 88 12.70 +/- 0.38 0.186% * 0.2123% (0.45 0.02 0.02) = 0.001% QD2 LEU 61 - QB ASN 88 12.46 +/- 1.13 0.221% * 0.1317% (0.28 0.02 0.02) = 0.001% T QD1 LEU 68 - QB ASN 88 16.63 +/- 0.90 0.037% * 0.2492% (0.52 0.02 0.02) = 0.000% QD1 LEU 50 - QB ASN 88 15.14 +/- 1.22 0.068% * 0.0937% (0.20 0.02 0.02) = 0.000% HG LEU 71 - QB ASN 88 20.38 +/- 1.22 0.011% * 0.4480% (0.94 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2696 (4.49, 2.47, 41.22 ppm): 24 chemical-shift based assignments, quality = 0.896, support = 2.68, residual support = 29.2: O T HA ASP- 90 - HB3 ASP- 90 2.72 +/- 0.28 86.730% * 45.6663% (0.92 2.57 30.30) = 89.813% kept HA THR 14 - QB ASP- 15 4.06 +/- 0.15 8.885% * 50.5191% (0.72 3.63 19.08) = 10.179% kept HA ALA 13 - HB3 ASP- 83 5.53 +/- 0.80 2.397% * 0.0709% (0.18 0.02 0.02) = 0.004% HA ALA 13 - QB ASP- 15 7.04 +/- 0.31 0.322% * 0.2486% (0.64 0.02 0.02) = 0.002% HB THR 11 - HB3 ASP- 83 5.62 +/- 0.42 1.401% * 0.0397% (0.10 0.02 0.02) = 0.001% HB THR 11 - QB ASP- 15 9.46 +/- 0.31 0.056% * 0.1392% (0.36 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 83 9.00 +/- 0.80 0.075% * 0.0878% (0.23 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 90 10.96 +/- 0.60 0.023% * 0.2175% (0.56 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 83 9.48 +/- 0.73 0.063% * 0.0795% (0.20 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 90 13.77 +/- 1.01 0.006% * 0.3554% (0.92 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 90 14.62 +/- 0.90 0.004% * 0.2871% (0.74 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 90 13.83 +/- 1.80 0.006% * 0.1474% (0.38 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 90 14.36 +/- 0.90 0.004% * 0.1608% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 83 11.90 +/- 0.27 0.014% * 0.0364% (0.09 0.02 0.02) = 0.000% T HA ASP- 90 - QB ASP- 15 17.85 +/- 0.62 0.001% * 0.3077% (0.79 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 83 15.13 +/- 0.43 0.003% * 0.0878% (0.23 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 90 18.72 +/- 0.76 0.001% * 0.3216% (0.83 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 83 14.39 +/- 0.98 0.005% * 0.0537% (0.14 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 90 18.68 +/- 1.46 0.001% * 0.2604% (0.67 0.02 0.02) = 0.000% HA THR 62 - QB ASP- 15 21.80 +/- 0.73 0.000% * 0.3077% (0.79 0.02 0.02) = 0.000% HA ASP- 44 - QB ASP- 15 20.88 +/- 0.53 0.000% * 0.1276% (0.33 0.02 0.02) = 0.000% HA ASP- 93 - QB ASP- 15 22.59 +/- 0.79 0.000% * 0.1883% (0.49 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 83 20.03 +/- 2.03 0.001% * 0.0643% (0.17 0.02 0.02) = 0.000% HA MET 96 - QB ASP- 15 27.65 +/- 1.63 0.000% * 0.2254% (0.58 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2697 (4.49, 2.55, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 3.42, residual support = 30.3: O T HA ASP- 90 - HB2 ASP- 90 2.74 +/- 0.22 99.917% * 97.2029% (0.92 3.42 30.30) = 100.000% kept HA ASP- 93 - HB2 ASP- 90 9.84 +/- 0.64 0.051% * 0.3476% (0.56 0.02 0.02) = 0.000% HA THR 62 - HB2 ASP- 90 12.87 +/- 1.09 0.012% * 0.5680% (0.92 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 90 13.17 +/- 1.66 0.010% * 0.2356% (0.38 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 90 15.49 +/- 0.60 0.003% * 0.4589% (0.74 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 90 14.82 +/- 0.63 0.004% * 0.2569% (0.41 0.02 0.02) = 0.000% HA MET 96 - HB2 ASP- 90 17.57 +/- 1.31 0.002% * 0.4161% (0.67 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 90 19.55 +/- 0.44 0.001% * 0.5140% (0.83 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2698 (8.25, 2.55, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.29, residual support = 30.3: O HN ASP- 90 - HB2 ASP- 90 3.53 +/- 0.21 99.172% * 98.8764% (0.92 4.29 30.30) = 99.999% kept HN ASP- 93 - HB2 ASP- 90 8.17 +/- 0.90 0.824% * 0.0625% (0.13 0.02 0.02) = 0.001% HN ASP- 52 - HB2 ASP- 90 21.65 +/- 2.32 0.003% * 0.3857% (0.77 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 90 25.39 +/- 1.56 0.001% * 0.4141% (0.83 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 90 50.65 +/- 9.95 0.000% * 0.2614% (0.52 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.07 A, kept. Peak 2700 (8.25, 4.49, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 3.8, residual support = 30.3: O HN ASP- 90 - HA ASP- 90 2.65 +/- 0.20 99.843% * 98.7333% (0.88 3.80 30.30) = 100.000% kept HN ASP- 93 - HA ASP- 90 8.09 +/- 0.49 0.156% * 0.0704% (0.12 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 90 20.64 +/- 1.60 0.001% * 0.4348% (0.73 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 90 24.46 +/- 1.08 0.000% * 0.4668% (0.79 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 90 49.80 +/- 9.95 0.000% * 0.2947% (0.50 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2701 (8.06, 4.49, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.51, residual support = 18.7: O HN PHE 91 - HA ASP- 90 2.35 +/- 0.22 99.665% * 97.8998% (0.87 3.51 18.66) = 99.999% kept HN LYS+ 92 - HA ASP- 90 6.32 +/- 0.10 0.327% * 0.3183% (0.50 0.02 0.11) = 0.001% HN ASP- 44 - HA ASP- 90 12.49 +/- 1.59 0.006% * 0.1402% (0.22 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 90 16.17 +/- 1.13 0.001% * 0.5621% (0.88 0.02 0.02) = 0.000% HN ASP- 30 - HA ASP- 90 18.62 +/- 1.03 0.000% * 0.3636% (0.57 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 90 24.59 +/- 1.75 0.000% * 0.1735% (0.27 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 90 58.04 +/-10.50 0.000% * 0.5425% (0.85 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2702 (8.03, 2.55, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.253, support = 3.76, residual support = 17.2: HN PHE 91 - HB2 ASP- 90 3.72 +/- 0.30 94.268% * 40.6567% (0.21 3.95 18.66) = 92.124% kept HN LYS+ 92 - HB2 ASP- 90 6.03 +/- 0.39 5.687% * 57.6021% (0.80 1.44 0.11) = 7.875% kept HN ASP- 44 - HB2 ASP- 90 14.23 +/- 1.73 0.037% * 0.9217% (0.92 0.02 0.02) = 0.001% HN LEU 35 - HB2 ASP- 90 18.26 +/- 1.06 0.007% * 0.2568% (0.26 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 90 45.51 +/- 8.63 0.000% * 0.1828% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 90 58.85 +/-10.60 0.000% * 0.3798% (0.38 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 4 structures by 0.15 A, kept. Peak 2703 (8.26, 2.47, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.33, residual support = 30.3: O HN ASP- 90 - HB3 ASP- 90 2.84 +/- 0.48 99.772% * 96.3005% (0.87 3.33 30.30) = 100.000% kept HN ASP- 90 - HB3 ASP- 83 9.04 +/- 0.81 0.213% * 0.1427% (0.22 0.02 0.02) = 0.000% HN ASP- 90 - QB ASP- 15 16.84 +/- 0.60 0.003% * 0.5000% (0.76 0.02 0.02) = 0.000% HN ASP- 52 - QB ASP- 15 17.57 +/- 1.16 0.003% * 0.3206% (0.49 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 90 21.63 +/- 2.36 0.001% * 0.3703% (0.56 0.02 0.02) = 0.000% HN ASP- 55 - QB ASP- 15 16.97 +/- 1.26 0.003% * 0.1318% (0.20 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 90 26.12 +/- 1.45 0.000% * 0.6092% (0.92 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 90 23.99 +/- 2.44 0.001% * 0.1522% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 83 20.32 +/- 0.53 0.001% * 0.0915% (0.14 0.02 0.02) = 0.000% HN ASP- 70 - QB ASP- 15 26.99 +/- 0.59 0.000% * 0.5274% (0.80 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 83 25.25 +/- 0.25 0.000% * 0.1505% (0.23 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 83 21.95 +/- 0.63 0.001% * 0.0376% (0.06 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 90 31.65 +/- 5.26 0.000% * 0.1069% (0.16 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 83 29.93 +/- 5.24 0.000% * 0.0264% (0.04 0.02 0.02) = 0.000% HN THR 111 - QB ASP- 15 49.16 +/-11.98 0.000% * 0.1803% (0.27 0.02 0.02) = 0.000% HN SER 103 - QB ASP- 15 35.87 +/- 3.99 0.000% * 0.0926% (0.14 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 90 51.24 +/-10.33 0.000% * 0.2083% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 83 47.83 +/-11.61 0.000% * 0.0515% (0.08 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2704 (8.08, 2.45, 41.54 ppm): 27 chemical-shift based assignments, quality = 0.165, support = 4.19, residual support = 37.3: O HN ASP- 54 - HB3 ASP- 54 3.37 +/- 0.14 81.755% * 69.8579% (0.17 4.22 38.56) = 93.543% kept HN PHE 91 - HB3 ASP- 90 4.37 +/- 0.19 18.017% * 21.8736% (0.06 3.76 18.66) = 6.455% kept HN PHE 91 - HB3 ASP- 83 9.69 +/- 0.65 0.166% * 0.5556% (0.29 0.02 0.02) = 0.002% HN LEU 35 - HB3 ASP- 83 11.83 +/- 0.36 0.045% * 0.4569% (0.24 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 83 17.74 +/- 0.31 0.004% * 1.2366% (0.64 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 83 23.97 +/- 0.58 0.001% * 1.4805% (0.77 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 83 23.33 +/- 0.28 0.001% * 0.9577% (0.50 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 54 19.81 +/- 0.31 0.002% * 0.2140% (0.11 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 90 20.75 +/- 1.11 0.002% * 0.2591% (0.13 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 90 18.43 +/- 1.24 0.003% * 0.0957% (0.05 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 83 36.43 +/- 8.57 0.000% * 0.6086% (0.32 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 90 25.45 +/- 2.58 0.001% * 0.3102% (0.16 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 90 24.03 +/- 1.50 0.001% * 0.2006% (0.10 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 26.02 +/- 0.27 0.000% * 0.2763% (0.14 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 24.67 +/- 1.76 0.001% * 0.1242% (0.06 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.53 +/- 0.38 0.001% * 0.1021% (0.05 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 83 32.04 +/- 1.51 0.000% * 0.2930% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 90 39.09 +/- 7.95 0.000% * 0.1275% (0.07 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 54 28.48 +/- 0.80 0.000% * 0.0655% (0.03 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 83 55.90 +/-12.20 0.000% * 0.2930% (0.15 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 90 36.12 +/- 2.10 0.000% * 0.0614% (0.03 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 50.98 +/- 6.11 0.000% * 0.1360% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 83 69.68 +/-13.49 0.000% * 0.2004% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 90 59.40 +/-10.99 0.000% * 0.0614% (0.03 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 68.75 +/-11.75 0.000% * 0.0655% (0.03 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 90 72.98 +/-12.84 0.000% * 0.0420% (0.02 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 54 81.19 +/-14.57 0.000% * 0.0448% (0.02 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2705 (8.06, 4.52, 58.05 ppm): 14 chemical-shift based assignments, quality = 0.512, support = 3.57, residual support = 31.9: O HN LYS+ 92 - HA PHE 91 2.33 +/- 0.07 79.773% * 28.0326% (0.40 3.05 8.91) = 61.011% kept O HN PHE 91 - HA PHE 91 2.93 +/- 0.02 20.216% * 70.6898% (0.69 4.39 67.93) = 38.989% kept HN LEU 35 - HA PHE 91 16.33 +/- 1.29 0.001% * 0.3248% (0.70 0.02 0.02) = 0.000% HN ASP- 44 - HA PHE 91 13.18 +/- 1.10 0.003% * 0.0810% (0.17 0.02 0.02) = 0.000% HN ASP- 30 - HA PHE 91 17.17 +/- 1.34 0.001% * 0.2101% (0.45 0.02 0.02) = 0.000% HN ASP- 30 - HA TYR 100 15.88 +/- 3.01 0.002% * 0.0339% (0.07 0.02 0.02) = 0.000% HN ASP- 44 - HA TYR 100 15.56 +/- 3.89 0.004% * 0.0131% (0.03 0.02 0.02) = 0.000% HN LEU 35 - HA TYR 100 19.87 +/- 3.07 0.000% * 0.0524% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HA PHE 91 22.95 +/- 1.83 0.000% * 0.1003% (0.22 0.02 0.02) = 0.000% HN PHE 91 - HA TYR 100 23.25 +/- 3.45 0.000% * 0.0520% (0.11 0.02 0.02) = 0.000% HN LYS+ 92 - HA TYR 100 22.69 +/- 2.98 0.000% * 0.0297% (0.06 0.02 0.02) = 0.000% HN VAL 114 - HA PHE 91 58.21 +/- 9.73 0.000% * 0.3135% (0.68 0.02 0.02) = 0.000% HN VAL 114 - HA TYR 100 41.24 +/- 3.31 0.000% * 0.0506% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HA TYR 100 37.24 +/- 2.78 0.000% * 0.0162% (0.03 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2706 (4.51, 3.07, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.193, support = 4.0, residual support = 62.5: O T HA PHE 91 - HB2 PHE 91 2.75 +/- 0.32 91.165% * 22.1086% (0.15 4.02 67.93) = 88.949% kept HA ASP- 90 - HB2 PHE 91 5.22 +/- 0.47 3.347% * 74.4674% (0.53 3.90 18.66) = 11.000% kept HA ASP- 93 - HB2 PHE 91 5.88 +/- 0.34 1.026% * 0.5564% (0.77 0.02 0.83) = 0.025% HA SER 45 - HB2 PHE 91 7.32 +/- 1.84 4.265% * 0.1239% (0.17 0.02 0.02) = 0.023% HA THR 62 - HB2 PHE 91 8.02 +/- 0.70 0.160% * 0.2928% (0.40 0.02 0.02) = 0.002% HB THR 11 - HB2 PHE 91 12.93 +/- 1.13 0.015% * 0.5370% (0.74 0.02 0.02) = 0.000% HA MET 96 - HB2 PHE 91 14.24 +/- 1.57 0.009% * 0.5454% (0.75 0.02 0.02) = 0.000% HA THR 41 - HB2 PHE 91 14.83 +/- 1.65 0.007% * 0.3375% (0.46 0.02 0.02) = 0.000% HA ALA 13 - HB2 PHE 91 15.43 +/- 1.34 0.005% * 0.1387% (0.19 0.02 0.02) = 0.000% HA THR 14 - HB2 PHE 91 18.84 +/- 1.15 0.001% * 0.4827% (0.66 0.02 0.02) = 0.000% HA PRO 23 - HB2 PHE 91 24.02 +/- 0.65 0.000% * 0.2708% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 PHE 91 22.32 +/- 0.79 0.000% * 0.1387% (0.19 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2707 (4.53, 2.98, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.666, support = 3.74, residual support = 66.5: O T HA PHE 91 - HB3 PHE 91 2.61 +/- 0.06 59.645% * 93.2737% (0.68 3.82 67.93) = 97.954% kept O T HA TYR 100 - HB2 TYR 100 2.81 +/- 0.17 39.269% * 2.9473% (0.02 4.26 51.74) = 2.038% HA SER 45 - HB3 PHE 91 7.38 +/- 1.58 0.774% * 0.5075% (0.71 0.02 0.02) = 0.007% HA ASP- 93 - HB3 PHE 91 6.60 +/- 0.63 0.292% * 0.2848% (0.40 0.02 0.83) = 0.001% HB THR 11 - HB3 PHE 91 12.14 +/- 0.84 0.006% * 0.3785% (0.53 0.02 0.02) = 0.000% HA THR 41 - HB3 PHE 91 14.46 +/- 1.25 0.003% * 0.5735% (0.80 0.02 0.02) = 0.000% HA MET 96 - HB3 PHE 91 14.91 +/- 1.53 0.002% * 0.2196% (0.31 0.02 0.02) = 0.000% HB THR 10 - HB3 PHE 91 14.62 +/- 1.07 0.002% * 0.1158% (0.16 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 PHE 91 21.88 +/- 1.03 0.000% * 0.5247% (0.73 0.02 0.02) = 0.000% HA THR 14 - HB3 PHE 91 17.98 +/- 0.72 0.001% * 0.1303% (0.18 0.02 0.02) = 0.000% HA PRO 23 - HB3 PHE 91 23.96 +/- 0.78 0.000% * 0.5851% (0.81 0.02 0.02) = 0.000% T HA TYR 100 - HB3 PHE 91 23.57 +/- 3.27 0.000% * 0.2405% (0.33 0.02 0.02) = 0.000% T HA SER 45 - HB2 TYR 100 19.11 +/- 4.23 0.001% * 0.0292% (0.04 0.02 0.02) = 0.000% HA MET 96 - HB2 TYR 100 13.94 +/- 0.93 0.003% * 0.0126% (0.02 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 22.19 +/- 4.59 0.001% * 0.0330% (0.05 0.02 0.02) = 0.000% HA ASP- 93 - HB2 TYR 100 19.79 +/- 2.25 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 25.53 +/- 4.89 0.000% * 0.0336% (0.05 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 24.80 +/- 3.24 0.000% * 0.0281% (0.04 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 28.23 +/- 3.72 0.000% * 0.0302% (0.04 0.02 0.02) = 0.000% HB THR 11 - HB2 TYR 100 27.00 +/- 3.45 0.000% * 0.0218% (0.03 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 30.52 +/- 2.81 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% HA THR 14 - HB2 TYR 100 32.80 +/- 3.99 0.000% * 0.0075% (0.01 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.05, 2.98, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.711, support = 4.1, residual support = 57.5: O HN PHE 91 - HB3 PHE 91 2.93 +/- 0.36 78.267% * 55.9336% (0.73 4.17 67.93) = 82.407% kept HN LYS+ 92 - HB3 PHE 91 3.95 +/- 0.53 21.687% * 43.0968% (0.62 3.77 8.91) = 17.593% kept HN ASP- 44 - HB3 PHE 91 11.95 +/- 1.54 0.023% * 0.1228% (0.33 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 91 14.47 +/- 1.17 0.005% * 0.2827% (0.77 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 91 15.82 +/- 1.05 0.003% * 0.1340% (0.36 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 100 16.39 +/- 3.86 0.009% * 0.0071% (0.02 0.02 0.02) = 0.000% HN ASP- 30 - HB2 TYR 100 16.93 +/- 3.21 0.004% * 0.0077% (0.02 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 91 21.66 +/- 1.41 0.000% * 0.0523% (0.14 0.02 0.02) = 0.000% HN LEU 35 - HB2 TYR 100 20.73 +/- 3.07 0.001% * 0.0162% (0.04 0.02 0.02) = 0.000% HN PHE 91 - HB2 TYR 100 24.15 +/- 3.48 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 TYR 100 23.64 +/- 2.93 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 91 57.71 +/- 9.80 0.000% * 0.2981% (0.81 0.02 0.02) = 0.000% HN VAL 114 - HB2 TYR 100 40.26 +/- 3.11 0.000% * 0.0171% (0.05 0.02 0.02) = 0.000% HN ASP- 54 - HB2 TYR 100 38.31 +/- 2.78 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.06, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.666, support = 4.01, residual support = 52.8: O HN PHE 91 - HB2 PHE 91 3.10 +/- 0.61 55.785% * 68.9792% (0.77 4.12 67.93) = 74.413% kept HN LYS+ 92 - HB2 PHE 91 3.45 +/- 0.60 44.184% * 29.9460% (0.37 3.68 8.91) = 25.587% kept HN ASP- 44 - HB2 PHE 91 11.87 +/- 1.76 0.025% * 0.0662% (0.15 0.02 0.02) = 0.000% HN LEU 35 - HB2 PHE 91 14.74 +/- 1.05 0.004% * 0.3315% (0.76 0.02 0.02) = 0.000% HN ASP- 30 - HB2 PHE 91 15.62 +/- 1.07 0.003% * 0.2429% (0.56 0.02 0.02) = 0.000% HN ASP- 54 - HB2 PHE 91 22.15 +/- 1.51 0.000% * 0.1255% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HB2 PHE 91 57.36 +/- 9.76 0.000% * 0.3087% (0.71 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.17, 3.07, 39.28 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 4.85, residual support = 67.9: O T QD PHE 91 - HB2 PHE 91 2.35 +/- 0.08 100.000% * 99.2706% (0.50 4.85 67.93) = 100.000% kept HH2 TRP 117 - HB2 PHE 91 69.23 +/-12.47 0.000% * 0.6317% (0.76 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 PHE 91 67.45 +/-11.73 0.000% * 0.0977% (0.12 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2711 (7.17, 2.98, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 67.9: O T QD PHE 91 - HB3 PHE 91 2.57 +/- 0.14 99.999% * 99.1534% (0.53 4.55 67.93) = 100.000% kept T QD PHE 91 - HB2 TYR 100 20.80 +/- 3.03 0.001% * 0.0251% (0.03 0.02 0.02) = 0.000% HH2 TRP 117 - HB3 PHE 91 69.56 +/-12.46 0.000% * 0.6729% (0.81 0.02 0.02) = 0.000% HD1 TRP 117 - HB3 PHE 91 67.79 +/-11.77 0.000% * 0.1040% (0.13 0.02 0.02) = 0.000% HH2 TRP 117 - HB2 TYR 100 53.24 +/- 6.48 0.000% * 0.0387% (0.05 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 TYR 100 51.41 +/- 4.75 0.000% * 0.0060% (0.01 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.51, 2.70, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB2 ASP- 93 2.74 +/- 0.31 95.169% * 96.0544% (0.96 2.96 26.96) = 99.985% kept HA THR 62 - HB2 ASP- 93 6.07 +/- 1.50 1.536% * 0.3169% (0.47 0.02 0.02) = 0.005% HA MET 96 - HB2 ASP- 93 8.05 +/- 1.67 0.750% * 0.6284% (0.93 0.02 0.02) = 0.005% HA SER 45 - HB2 ASP- 93 6.33 +/- 1.69 2.276% * 0.1624% (0.24 0.02 0.02) = 0.004% HA PHE 91 - HB2 ASP- 93 7.86 +/- 0.68 0.196% * 0.1450% (0.21 0.02 0.83) = 0.000% HA ASP- 90 - HB2 ASP- 93 9.51 +/- 1.23 0.062% * 0.4212% (0.62 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 93 15.54 +/- 2.04 0.004% * 0.6382% (0.94 0.02 0.02) = 0.000% HA THR 41 - HB2 ASP- 93 15.02 +/- 1.77 0.005% * 0.4212% (0.62 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 93 22.21 +/- 1.92 0.000% * 0.5438% (0.80 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 93 19.04 +/- 1.81 0.001% * 0.1450% (0.21 0.02 0.02) = 0.000% HA PRO 23 - HB2 ASP- 93 22.36 +/- 1.46 0.000% * 0.3426% (0.51 0.02 0.02) = 0.000% T HA LYS+ 20 - HB2 ASP- 93 22.48 +/- 1.82 0.000% * 0.1810% (0.27 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.50, 2.59, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB3 ASP- 93 2.47 +/- 0.20 97.697% * 96.1773% (0.93 2.96 26.96) = 99.988% kept HA THR 62 - HB3 ASP- 93 5.51 +/- 1.19 2.011% * 0.4630% (0.66 0.02 0.02) = 0.010% HA MET 96 - HB3 ASP- 93 7.73 +/- 1.55 0.254% * 0.6725% (0.96 0.02 0.02) = 0.002% HA ASP- 90 - HB3 ASP- 93 9.73 +/- 0.82 0.033% * 0.5630% (0.80 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 93 15.20 +/- 1.44 0.002% * 0.5847% (0.84 0.02 0.02) = 0.000% HA THR 41 - HB3 ASP- 93 14.74 +/- 1.22 0.003% * 0.3022% (0.43 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 93 21.93 +/- 1.38 0.000% * 0.6505% (0.93 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 93 18.85 +/- 1.31 0.001% * 0.2530% (0.36 0.02 0.02) = 0.000% HA PRO 23 - HB3 ASP- 93 21.70 +/- 1.15 0.000% * 0.2299% (0.33 0.02 0.02) = 0.000% T HA LYS+ 20 - HB3 ASP- 93 21.88 +/- 1.34 0.000% * 0.1040% (0.15 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2714 (3.85, 4.32, 59.66 ppm): 22 chemical-shift based assignments, quality = 0.508, support = 2.0, residual support = 10.5: O T QB SER 95 - HA SER 95 2.26 +/- 0.10 97.787% * 88.9194% (0.51 2.00 10.45) = 99.992% kept HA LEU 68 - HA LYS+ 69 4.81 +/- 0.02 1.080% * 0.2235% (0.13 0.02 42.26) = 0.003% T HA1 GLY 64 - HA SER 95 6.02 +/- 0.59 0.340% * 0.6949% (0.40 0.02 0.02) = 0.003% T HB3 SER 67 - HA LYS+ 69 5.27 +/- 0.69 0.778% * 0.3017% (0.17 0.02 31.46) = 0.003% T HA1 GLY 64 - HA LYS+ 69 12.00 +/- 0.71 0.005% * 0.4551% (0.26 0.02 0.02) = 0.000% T QB SER 95 - HA LYS+ 69 13.56 +/- 0.29 0.002% * 0.5837% (0.33 0.02 0.02) = 0.000% HA LEU 68 - HA SER 95 12.53 +/- 0.56 0.004% * 0.3412% (0.19 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 95 13.86 +/- 0.45 0.002% * 0.4606% (0.26 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 95 14.73 +/- 1.13 0.001% * 0.3412% (0.19 0.02 0.02) = 0.000% HB THR 41 - HA SER 95 19.62 +/- 0.97 0.000% * 0.8912% (0.51 0.02 0.02) = 0.000% QB SER 103 - HA SER 95 20.85 +/- 1.57 0.000% * 0.9380% (0.53 0.02 0.02) = 0.000% T HA VAL 39 - HA SER 95 20.81 +/- 1.03 0.000% * 0.7940% (0.45 0.02 0.02) = 0.000% QB SER 103 - HA LYS+ 69 28.29 +/- 5.56 0.000% * 0.6144% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HA LYS+ 69 23.40 +/- 0.45 0.000% * 0.5200% (0.30 0.02 0.02) = 0.000% HD2 PRO 17 - HA LYS+ 69 24.64 +/- 0.85 0.000% * 0.6715% (0.38 0.02 0.02) = 0.000% HB THR 41 - HA LYS+ 69 25.76 +/- 0.43 0.000% * 0.5837% (0.33 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 95 29.19 +/- 1.14 0.000% * 1.0251% (0.58 0.02 0.02) = 0.000% HB3 SER 45 - HA LYS+ 69 24.94 +/- 0.27 0.000% * 0.2235% (0.13 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 95 37.22 +/- 4.24 0.000% * 0.5502% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - HA LYS+ 69 43.04 +/- 8.56 0.000% * 0.3604% (0.21 0.02 0.02) = 0.000% T QB SER 113 - HA SER 95 45.20 +/- 6.72 0.000% * 0.3060% (0.17 0.02 0.02) = 0.000% T QB SER 113 - HA LYS+ 69 49.24 +/-10.18 0.000% * 0.2005% (0.11 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.55, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.782, support = 4.19, residual support = 57.2: O T HB3 LYS+ 69 - HA LYS+ 69 2.46 +/- 0.20 85.775% * 55.2578% (0.80 4.18 57.21) = 88.714% kept T QD LYS+ 69 - HA LYS+ 69 3.55 +/- 0.46 14.039% * 42.9499% (0.62 4.21 57.21) = 11.286% kept T HG2 LYS+ 66 - HA LYS+ 69 8.08 +/- 0.29 0.070% * 0.1725% (0.52 0.02 0.02) = 0.000% HG LEU 61 - HA LYS+ 69 9.66 +/- 0.71 0.027% * 0.2523% (0.77 0.02 0.02) = 0.000% T HG2 LYS+ 66 - HA SER 95 8.51 +/- 0.54 0.053% * 0.0844% (0.26 0.02 1.01) = 0.000% HG LEU 61 - HA SER 95 10.69 +/- 0.95 0.015% * 0.1234% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 69 12.19 +/- 0.31 0.006% * 0.1649% (0.50 0.02 0.02) = 0.000% QD LYS+ 21 - HA LYS+ 69 12.07 +/- 0.70 0.007% * 0.0411% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 69 16.77 +/- 0.68 0.001% * 0.2523% (0.77 0.02 0.02) = 0.000% T QD LYS+ 69 - HA SER 95 14.96 +/- 0.80 0.002% * 0.0997% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 69 15.04 +/- 0.80 0.002% * 0.0665% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 69 - HA SER 95 17.18 +/- 0.61 0.001% * 0.1293% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA SER 95 15.24 +/- 1.35 0.002% * 0.0325% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA SER 95 17.65 +/- 0.87 0.001% * 0.0807% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA SER 95 20.96 +/- 0.89 0.000% * 0.1234% (0.37 0.02 0.02) = 0.000% QD LYS+ 21 - HA SER 95 21.41 +/- 0.85 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QD LYS+ 118 - HA LYS+ 69 63.15 +/-12.04 0.000% * 0.1001% (0.30 0.02 0.02) = 0.000% QD LYS+ 118 - HA SER 95 59.95 +/- 8.64 0.000% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2719 (1.42, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.362, support = 0.765, residual support = 4.75: T QB ALA 65 - HA SER 95 3.53 +/- 0.11 95.137% * 21.5582% (0.33 0.75 5.08) = 93.364% kept T HG3 LYS+ 66 - HA LYS+ 69 6.70 +/- 0.17 2.093% * 68.9305% (0.81 0.98 0.02) = 6.568% kept HB2 ARG+ 74 - HA LYS+ 69 6.60 +/- 0.30 2.338% * 0.4798% (0.28 0.02 0.02) = 0.051% T HG3 LYS+ 66 - HA SER 95 10.14 +/- 0.53 0.182% * 0.6867% (0.40 0.02 1.01) = 0.006% T QB ALA 65 - HA LYS+ 69 11.41 +/- 0.13 0.085% * 1.1748% (0.68 0.02 0.02) = 0.005% HB3 LYS+ 58 - HA LYS+ 69 12.19 +/- 0.31 0.058% * 1.3528% (0.78 0.02 0.02) = 0.004% HG2 LYS+ 58 - HA LYS+ 69 12.84 +/- 0.62 0.044% * 1.3304% (0.77 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA SER 95 17.65 +/- 0.87 0.007% * 0.6620% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA LYS+ 69 15.42 +/- 0.36 0.014% * 0.2170% (0.12 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 69 16.47 +/- 0.53 0.009% * 0.3131% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HA SER 95 19.04 +/- 0.93 0.004% * 0.5970% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA SER 95 19.35 +/- 0.90 0.004% * 0.6511% (0.37 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 69 21.85 +/- 0.32 0.002% * 1.2200% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 69 16.95 +/- 0.33 0.008% * 0.2231% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA SER 95 20.52 +/- 0.79 0.003% * 0.2348% (0.14 0.02 0.02) = 0.000% HG13 ILE 9 - HA SER 95 19.36 +/- 1.08 0.004% * 0.1532% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HA SER 95 18.39 +/- 0.77 0.005% * 0.1092% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA SER 95 21.10 +/- 1.27 0.002% * 0.1062% (0.06 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 2720 (1.25, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.517, support = 0.0187, residual support = 0.0187: HB3 LEU 61 - HA SER 95 8.43 +/- 0.83 39.337% * 6.4933% (0.34 0.02 0.02) = 31.301% kept HG LEU 50 - HA LYS+ 69 9.72 +/- 0.22 15.904% * 12.2487% (0.65 0.02 0.02) = 23.871% kept HG LEU 31 - HA LYS+ 69 10.72 +/- 0.93 9.769% * 14.4701% (0.77 0.02 0.02) = 17.322% kept HB3 LEU 61 - HA LYS+ 69 10.61 +/- 0.24 9.552% * 13.2689% (0.70 0.02 0.02) = 15.532% kept HG13 ILE 79 - HA LYS+ 69 10.39 +/- 0.28 10.725% * 4.2531% (0.23 0.02 0.02) = 5.590% kept HG LEU 31 - HA SER 95 13.11 +/- 0.66 2.683% * 7.0811% (0.37 0.02 0.02) = 2.328% HB3 LYS+ 58 - HA LYS+ 69 12.19 +/- 0.31 4.134% * 2.6854% (0.14 0.02 0.02) = 1.360% QG LYS+ 99 - HA SER 95 12.67 +/- 0.99 3.749% * 2.0813% (0.11 0.02 0.02) = 0.956% QG2 THR 10 - HA LYS+ 69 16.95 +/- 0.33 0.566% * 8.0668% (0.43 0.02 0.02) = 0.559% HG LEU 50 - HA SER 95 16.88 +/- 0.83 0.570% * 5.9941% (0.32 0.02 0.02) = 0.418% QG2 THR 85 - HA SER 95 15.44 +/- 1.18 1.180% * 1.3110% (0.07 0.02 0.02) = 0.190% HG13 ILE 79 - HA SER 95 16.28 +/- 0.88 0.728% * 2.0813% (0.11 0.02 0.02) = 0.186% QG2 THR 10 - HA SER 95 18.39 +/- 0.77 0.343% * 3.9476% (0.21 0.02 0.02) = 0.166% QG LYS+ 99 - HA LYS+ 69 22.27 +/- 3.52 0.231% * 4.2531% (0.23 0.02 0.02) = 0.120% HB3 LYS+ 58 - HA SER 95 17.65 +/- 0.87 0.439% * 1.3141% (0.07 0.02 0.02) = 0.071% QG2 THR 85 - HA LYS+ 69 23.18 +/- 0.47 0.087% * 2.6789% (0.14 0.02 0.02) = 0.029% QB ALA 116 - HA LYS+ 69 52.70 +/-10.27 0.002% * 5.2179% (0.28 0.02 0.02) = 0.002% QB ALA 116 - HA SER 95 49.59 +/- 6.99 0.002% * 2.5534% (0.14 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 2721 (6.45, 4.34, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.88, residual support = 29.8: T QE TYR 5 - HA LYS+ 69 1.98 +/- 0.08 100.000% * 99.7482% (0.73 3.88 29.76) = 100.000% kept QE TYR 5 - HA SER 95 16.09 +/- 0.49 0.000% * 0.2518% (0.36 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2722 (6.43, 4.32, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.297, support = 3.88, residual support = 29.8: T QE TYR 5 - HA LYS+ 69 1.98 +/- 0.08 100.000% * 99.2186% (0.30 3.88 29.76) = 100.000% kept QE TYR 5 - HA SER 95 16.09 +/- 0.49 0.000% * 0.7814% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2723 (8.22, 2.59, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB3 ASP- 93 3.31 +/- 0.31 99.937% * 98.5318% (0.93 3.02 26.96) = 100.000% kept HN ASP- 90 - HB3 ASP- 93 11.69 +/- 0.86 0.061% * 0.1338% (0.19 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 93 20.90 +/- 1.25 0.002% * 0.3557% (0.51 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 93 44.92 +/- 7.26 0.000% * 0.5414% (0.77 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 ASP- 93 56.32 +/- 8.59 0.000% * 0.4374% (0.62 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2724 (8.55, 2.59, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.38, residual support = 25.6: HN GLU- 94 - HB3 ASP- 93 3.39 +/- 0.39 99.998% * 99.5454% (0.58 4.38 25.65) = 100.000% kept HN TYR 22 - HB3 ASP- 93 20.75 +/- 1.22 0.002% * 0.4546% (0.58 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2725 (8.22, 2.70, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB2 ASP- 93 2.87 +/- 0.49 99.959% * 98.5318% (0.93 3.02 26.96) = 100.000% kept HN ASP- 90 - HB2 ASP- 93 11.54 +/- 1.05 0.039% * 0.1338% (0.19 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 93 21.28 +/- 1.59 0.001% * 0.3557% (0.51 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 93 45.18 +/- 6.91 0.000% * 0.5414% (0.77 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 93 56.53 +/- 8.28 0.000% * 0.4374% (0.62 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2726 (8.55, 2.70, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.39, residual support = 25.6: HN GLU- 94 - HB2 ASP- 93 3.75 +/- 0.38 99.997% * 99.5463% (0.58 4.39 25.65) = 100.000% kept HN TYR 22 - HB2 ASP- 93 21.40 +/- 1.65 0.003% * 0.4537% (0.58 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2728 (8.55, 4.51, 54.16 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 4.06, residual support = 25.6: O HN GLU- 94 - HA ASP- 93 2.36 +/- 0.01 99.700% * 99.2568% (0.48 4.06 25.65) = 100.000% kept HN TYR 22 - HA LYS+ 20 6.21 +/- 0.12 0.300% * 0.1271% (0.13 0.02 47.81) = 0.000% HN TYR 22 - HA ASP- 93 20.95 +/- 0.52 0.000% * 0.4889% (0.48 0.02 0.02) = 0.000% HN GLU- 94 - HA LYS+ 20 22.60 +/- 0.66 0.000% * 0.1271% (0.13 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.55, 4.51, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 10.0, residual support = 123.3: O HN LYS+ 21 - HA LYS+ 20 2.25 +/- 0.03 100.000% * 99.6066% (0.31 10.00 123.28) = 100.000% kept HN LYS+ 21 - HA ASP- 93 22.41 +/- 0.53 0.000% * 0.3934% (0.61 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.84, 4.00, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.45, residual support = 38.1: O HN VAL 97 - HA VAL 97 2.87 +/- 0.07 99.986% * 99.2383% (0.91 3.45 38.08) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.68 +/- 0.28 0.014% * 0.0239% (0.04 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 27.52 +/- 1.20 0.000% * 0.4281% (0.68 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 49.59 +/- 6.47 0.000% * 0.0885% (0.14 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 59.91 +/- 7.47 0.000% * 0.1554% (0.25 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 65.35 +/-11.42 0.000% * 0.0658% (0.10 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2732 (8.40, 4.00, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 2.87, residual support = 16.8: O HN GLU- 98 - HA VAL 97 2.40 +/- 0.23 99.790% * 97.8912% (0.99 2.87 16.83) = 99.999% kept HN SER 95 - HA VAL 97 6.97 +/- 0.62 0.206% * 0.2809% (0.41 0.02 0.02) = 0.001% HN ARG+ 110 - HA VAL 114 14.04 +/- 0.58 0.003% * 0.1041% (0.15 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 97 20.12 +/- 1.27 0.000% * 0.3325% (0.48 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 24.23 +/- 2.19 0.000% * 0.2564% (0.37 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 97 25.44 +/- 1.97 0.000% * 0.1899% (0.28 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 36.31 +/- 3.78 0.000% * 0.6771% (0.98 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 58.51 +/-12.99 0.000% * 0.0394% (0.06 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 47.00 +/- 5.47 0.000% * 0.1048% (0.15 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 53.32 +/- 7.78 0.000% * 0.0432% (0.06 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 114 55.83 +/-13.32 0.000% * 0.0292% (0.04 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 114 60.51 +/-10.46 0.000% * 0.0511% (0.07 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2733 (8.22, 4.00, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.0986, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.42 +/- 0.16 99.956% * 58.5626% (0.10 1.00 2.00) = 99.994% kept HN ASP- 93 - HA VAL 97 11.39 +/- 2.14 0.030% * 11.3620% (0.96 0.02 0.02) = 0.006% HN THR 111 - HA VAL 114 10.85 +/- 0.25 0.013% * 1.4498% (0.12 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 97 20.45 +/- 2.30 0.000% * 2.3299% (0.20 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 26.76 +/- 1.23 0.000% * 6.1942% (0.52 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 38.97 +/- 5.09 0.000% * 9.4273% (0.79 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 50.71 +/- 6.55 0.000% * 7.6162% (0.64 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 55.67 +/- 8.43 0.000% * 1.7473% (0.15 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 114 60.04 +/-11.71 0.000% * 0.3583% (0.03 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 64.60 +/-11.58 0.000% * 0.9526% (0.08 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2734 (3.99, 2.01, 33.13 ppm): 9 chemical-shift based assignments, quality = 0.331, support = 2.66, residual support = 30.8: O T HA VAL 97 - HB VAL 97 2.75 +/- 0.19 43.684% * 79.6189% (0.37 3.00 38.08) = 78.449% kept O T HA VAL 114 - HB VAL 114 2.64 +/- 0.23 55.466% * 17.2207% (0.17 1.42 4.19) = 21.544% kept T HA VAL 97 - QB LYS+ 99 5.57 +/- 0.71 0.850% * 0.3772% (0.27 0.02 0.36) = 0.007% HA1 GLY 53 - HB VAL 97 29.63 +/- 1.37 0.000% * 0.4944% (0.35 0.02 0.02) = 0.000% HA1 GLY 53 - QB LYS+ 99 30.37 +/- 2.43 0.000% * 0.3513% (0.25 0.02 0.02) = 0.000% T HA VAL 97 - HB VAL 114 48.62 +/- 5.78 0.000% * 0.8725% (0.62 0.02 0.02) = 0.000% T HA VAL 114 - QB LYS+ 99 39.89 +/- 4.14 0.000% * 0.1049% (0.07 0.02 0.02) = 0.000% T HA VAL 114 - HB VAL 97 49.49 +/- 6.35 0.000% * 0.1476% (0.10 0.02 0.02) = 0.000% HA1 GLY 53 - HB VAL 114 67.17 +/-11.32 0.000% * 0.8126% (0.57 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2735 (7.83, 2.01, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.187, support = 3.25, residual support = 38.1: O HN VAL 97 - HB VAL 97 2.82 +/- 0.46 99.485% * 94.2904% (0.19 3.25 38.08) = 99.998% kept HN VAL 97 - QB LYS+ 99 7.40 +/- 0.46 0.514% * 0.4125% (0.13 0.02 0.36) = 0.002% HN GLY 53 - HB VAL 97 27.47 +/- 1.52 0.000% * 1.2947% (0.42 0.02 0.02) = 0.000% HN GLY 53 - QB LYS+ 99 28.35 +/- 2.49 0.000% * 0.9200% (0.30 0.02 0.02) = 0.000% HN VAL 97 - HB VAL 114 49.54 +/- 5.99 0.000% * 0.9541% (0.31 0.02 0.02) = 0.000% HN GLY 53 - HB VAL 114 65.22 +/-10.91 0.000% * 2.1282% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2736 (7.83, 0.89, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.125, support = 3.57, residual support = 38.1: HN VAL 97 - QG1 VAL 97 3.07 +/- 0.28 99.992% * 97.1170% (0.12 3.57 38.08) = 100.000% kept HN GLY 53 - QG2 VAL 38 16.46 +/- 0.43 0.005% * 1.1523% (0.26 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 38 18.49 +/- 1.37 0.002% * 0.5166% (0.12 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 23.78 +/- 1.57 0.001% * 1.2140% (0.28 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2737 (8.12, 4.10, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 3.27, residual support = 19.0: O HN THR 106 - HA THR 106 2.85 +/- 0.16 99.998% * 95.6326% (0.54 3.27 19.03) = 100.000% kept HN THR 2 - HA THR 106 35.71 +/-11.10 0.001% * 0.8624% (0.80 0.02 0.02) = 0.000% HN GLY 25 - HA THR 106 33.71 +/- 8.30 0.001% * 0.7890% (0.73 0.02 0.02) = 0.000% HN TYR 100 - HA THR 106 20.28 +/- 1.48 0.001% * 0.3875% (0.36 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 106 41.26 +/- 6.97 0.000% * 1.0233% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HA THR 106 36.84 +/- 6.35 0.000% * 0.3522% (0.33 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 106 40.00 +/- 1.53 0.000% * 0.9531% (0.89 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2738 (8.13, 4.06, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 3.06, residual support = 19.0: O HN THR 106 - HB THR 106 2.69 +/- 0.38 99.997% * 85.7715% (0.15 3.06 19.03) = 100.000% kept HN TYR 100 - HB THR 106 20.15 +/- 2.43 0.001% * 3.1495% (0.87 0.02 0.02) = 0.000% HN GLY 25 - HB THR 106 33.70 +/- 8.69 0.001% * 3.5987% (0.99 0.02 0.02) = 0.000% HN SER 113 - HB THR 106 19.65 +/- 1.69 0.001% * 0.7185% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB THR 106 35.79 +/-11.18 0.000% * 1.2385% (0.34 0.02 0.02) = 0.000% HN GLU- 8 - HB THR 106 41.13 +/- 7.65 0.000% * 2.7748% (0.76 0.02 0.02) = 0.000% HN ALA 116 - HB THR 106 30.44 +/- 1.76 0.000% * 1.1206% (0.31 0.02 0.02) = 0.000% HN LYS+ 119 - HB THR 106 39.54 +/- 2.00 0.000% * 1.6278% (0.45 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2739 (8.16, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.666, support = 3.56, residual support = 40.5: O HN TYR 107 - HA TYR 107 2.82 +/- 0.16 22.700% * 55.5351% (0.89 4.10 75.03) = 44.135% kept O HN SER 113 - HA SER 113 2.50 +/- 0.19 45.681% * 17.5717% (0.60 1.94 6.60) = 28.102% kept O HN GLY 108 - HA TYR 107 2.80 +/- 0.55 31.602% * 25.0946% (0.38 4.35 19.97) = 27.763% kept HN ALA 116 - HA SER 113 9.43 +/- 0.33 0.016% * 0.1748% (0.57 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 17.27 +/- 1.15 0.000% * 0.2809% (0.92 0.02 0.02) = 0.000% HN GLY 108 - HA SER 113 16.65 +/- 0.67 0.000% * 0.0745% (0.24 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 19.67 +/- 0.97 0.000% * 0.1748% (0.57 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 22.73 +/- 2.07 0.000% * 0.1259% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 28.05 +/- 1.38 0.000% * 0.2711% (0.89 0.02 0.02) = 0.000% HN LYS+ 99 - HA TYR 107 25.34 +/- 1.83 0.000% * 0.1155% (0.38 0.02 0.02) = 0.000% HN MET 96 - HA TYR 107 32.29 +/- 2.97 0.000% * 0.0958% (0.31 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 35.64 +/- 8.72 0.000% * 0.0433% (0.14 0.02 0.02) = 0.000% HN GLY 87 - HA TYR 107 39.94 +/- 9.46 0.000% * 0.0433% (0.14 0.02 0.02) = 0.000% HN GLY 86 - HA TYR 107 38.92 +/- 9.35 0.000% * 0.0380% (0.12 0.02 0.02) = 0.000% HN GLY 64 - HA TYR 107 35.62 +/- 4.75 0.000% * 0.0380% (0.12 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.91 +/- 3.94 0.000% * 0.0812% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 113 42.43 +/- 4.17 0.000% * 0.0745% (0.24 0.02 0.02) = 0.000% HN MET 96 - HA SER 113 48.60 +/- 6.35 0.000% * 0.0618% (0.20 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 50.17 +/-11.21 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% HN GLY 87 - HA SER 113 54.68 +/-11.76 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% HN GLY 86 - HA SER 113 53.66 +/-11.67 0.000% * 0.0245% (0.08 0.02 0.02) = 0.000% HN GLY 64 - HA SER 113 51.28 +/- 7.95 0.000% * 0.0245% (0.08 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2740 (8.35, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.476, support = 0.953, residual support = 4.23: HN ASP- 112 - HA SER 113 3.64 +/- 0.01 97.879% * 67.7872% (0.48 0.95 4.23) = 99.916% kept HN ASP- 105 - HA TYR 107 7.58 +/- 0.93 1.962% * 2.7456% (0.92 0.02 0.02) = 0.081% HN ASP- 104 - HA TYR 107 11.10 +/- 0.76 0.134% * 1.0328% (0.35 0.02 0.02) = 0.002% HN ASP- 112 - HA TYR 107 15.74 +/- 1.05 0.017% * 2.2034% (0.74 0.02 0.02) = 0.001% HN GLU- 101 - HA TYR 107 20.23 +/- 1.50 0.004% * 2.2034% (0.74 0.02 0.02) = 0.000% HN GLU- 3 - HA TYR 107 38.72 +/-10.62 0.001% * 2.6556% (0.89 0.02 0.02) = 0.000% HN ASP- 105 - HA SER 113 25.65 +/- 1.25 0.001% * 1.7704% (0.59 0.02 0.02) = 0.000% HN ASN 88 - HA TYR 107 41.44 +/- 9.40 0.000% * 2.7456% (0.92 0.02 0.02) = 0.000% HN ASP- 83 - HA TYR 107 39.97 +/- 8.72 0.000% * 2.2034% (0.74 0.02 0.02) = 0.000% HN THR 11 - HA TYR 107 42.67 +/- 8.31 0.000% * 2.4678% (0.83 0.02 0.02) = 0.000% HN ASP- 104 - HA SER 113 29.34 +/- 1.30 0.000% * 0.6659% (0.22 0.02 0.02) = 0.000% HN VAL 39 - HA TYR 107 36.24 +/- 8.35 0.000% * 0.4246% (0.14 0.02 0.02) = 0.000% HN LEU 28 - HA TYR 107 34.48 +/- 5.74 0.000% * 0.5446% (0.18 0.02 0.02) = 0.000% HN VAL 4 - HA TYR 107 39.80 +/- 9.95 0.000% * 0.3724% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HA SER 113 37.74 +/- 2.79 0.000% * 1.4207% (0.48 0.02 0.02) = 0.000% HN ASN 88 - HA SER 113 55.94 +/-12.15 0.000% * 1.7704% (0.59 0.02 0.02) = 0.000% HN GLU- 3 - HA SER 113 52.03 +/-13.32 0.000% * 1.7123% (0.57 0.02 0.02) = 0.000% HN ASP- 83 - HA SER 113 54.41 +/-11.72 0.000% * 1.4207% (0.48 0.02 0.02) = 0.000% HN THR 11 - HA SER 113 56.17 +/-12.13 0.000% * 1.5912% (0.53 0.02 0.02) = 0.000% HN VAL 39 - HA SER 113 50.51 +/-11.19 0.000% * 0.2738% (0.09 0.02 0.02) = 0.000% HN GLN 56 - HA TYR 107 50.13 +/- 6.86 0.000% * 0.8493% (0.28 0.02 0.02) = 0.000% HN LEU 28 - HA SER 113 49.99 +/- 8.64 0.000% * 0.3511% (0.12 0.02 0.02) = 0.000% HN VAL 4 - HA SER 113 53.08 +/-12.81 0.000% * 0.2401% (0.08 0.02 0.02) = 0.000% HN GLN 56 - HA SER 113 63.62 +/-11.04 0.000% * 0.5476% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2741 (7.07, 4.42, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 4.86, residual support = 75.0: QD TYR 107 - HA TYR 107 2.30 +/- 0.11 99.999% * 98.3156% (0.71 4.86 75.03) = 100.000% kept QD TYR 107 - HA SER 113 16.44 +/- 0.89 0.001% * 0.2611% (0.45 0.02 0.02) = 0.000% QD TYR 100 - HA TYR 107 18.93 +/- 2.19 0.000% * 0.3640% (0.63 0.02 0.02) = 0.000% HD22 ASN 29 - HA TYR 107 31.60 +/- 5.05 0.000% * 0.5013% (0.87 0.02 0.02) = 0.000% QD TYR 100 - HA SER 113 34.30 +/- 3.17 0.000% * 0.2347% (0.41 0.02 0.02) = 0.000% HD22 ASN 29 - HA SER 113 47.65 +/- 7.91 0.000% * 0.3232% (0.56 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2742 (4.42, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 75.0: O T HA TYR 107 - HB2 TYR 107 2.85 +/- 0.10 99.970% * 97.6007% (0.97 4.31 75.03) = 100.000% kept HA SER 103 - HB2 TYR 107 13.13 +/- 0.83 0.012% * 0.4456% (0.95 0.02 0.02) = 0.000% T HA SER 113 - HB2 TYR 107 19.32 +/- 0.87 0.001% * 0.4141% (0.88 0.02 0.02) = 0.000% HB THR 42 - HB2 ASN 12 15.36 +/- 0.93 0.005% * 0.0689% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 14.97 +/- 1.02 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% HA MET 102 - HB2 TYR 107 16.42 +/- 0.99 0.003% * 0.0625% (0.13 0.02 0.02) = 0.000% HB THR 42 - HB2 TYR 107 32.40 +/- 7.91 0.000% * 0.3528% (0.75 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 17.09 +/- 0.80 0.002% * 0.0404% (0.09 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 18.43 +/- 0.47 0.001% * 0.0511% (0.11 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 35.71 +/- 5.08 0.000% * 0.0871% (0.19 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 45.42 +/- 6.95 0.000% * 0.2614% (0.56 0.02 0.02) = 0.000% T HA TYR 107 - HB2 ASN 12 44.71 +/- 8.79 0.000% * 0.0884% (0.19 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 44.95 +/- 4.91 0.000% * 0.2070% (0.44 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 58.36 +/-12.68 0.000% * 0.0809% (0.17 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 50.30 +/- 6.48 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% HA MET 102 - HB2 ASN 12 34.05 +/- 4.14 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.07, 2.95, 38.63 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 4.32, residual support = 75.0: O QD TYR 107 - HB3 TYR 107 2.54 +/- 0.21 99.999% * 99.0205% (0.75 4.32 75.03) = 100.000% kept QD TYR 100 - HB3 TYR 107 20.18 +/- 2.06 0.001% * 0.4120% (0.68 0.02 0.02) = 0.000% HD22 ASN 29 - HB3 TYR 107 32.76 +/- 4.78 0.000% * 0.5674% (0.93 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.16, 2.95, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 3.72, residual support = 53.6: O HN TYR 107 - HB3 TYR 107 3.14 +/- 0.32 43.417% * 66.2103% (0.95 3.52 75.03) = 61.114% kept HN GLY 108 - HB3 TYR 107 3.01 +/- 0.59 56.579% * 32.3283% (0.41 4.03 19.97) = 38.886% kept HN SER 113 - HB3 TYR 107 16.29 +/- 0.81 0.003% * 0.3903% (0.99 0.02 0.02) = 0.000% HN TYR 100 - HB3 TYR 107 24.12 +/- 1.91 0.000% * 0.1750% (0.44 0.02 0.02) = 0.000% HN ALA 116 - HB3 TYR 107 27.12 +/- 1.00 0.000% * 0.3766% (0.95 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 TYR 107 26.66 +/- 1.65 0.000% * 0.1604% (0.41 0.02 0.02) = 0.000% HN MET 96 - HB3 TYR 107 33.51 +/- 2.80 0.000% * 0.1331% (0.34 0.02 0.02) = 0.000% HN GLY 25 - HB3 TYR 107 36.63 +/- 8.57 0.000% * 0.0602% (0.15 0.02 0.02) = 0.000% HN GLY 87 - HB3 TYR 107 41.06 +/- 9.47 0.000% * 0.0602% (0.15 0.02 0.02) = 0.000% HN GLY 86 - HB3 TYR 107 40.03 +/- 9.35 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% HN GLY 64 - HB3 TYR 107 36.78 +/- 4.48 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2745 (8.16, 3.06, 38.63 ppm): 22 chemical-shift based assignments, quality = 0.925, support = 3.5, residual support = 72.3: O HN TYR 107 - HB2 TYR 107 2.45 +/- 0.45 90.794% * 64.8641% (0.95 3.46 75.03) = 95.088% kept HN GLY 108 - HB2 TYR 107 3.83 +/- 0.61 9.137% * 33.2949% (0.41 4.18 19.97) = 4.912% kept HN GLY 86 - HB2 ASN 12 9.38 +/- 0.64 0.042% * 0.0103% (0.03 0.02 0.02) = 0.000% HN SER 113 - HB2 TYR 107 17.67 +/- 0.86 0.001% * 0.3880% (0.99 0.02 0.02) = 0.000% HN GLY 87 - HB2 ASN 12 10.20 +/- 0.56 0.024% * 0.0117% (0.03 0.02 0.02) = 0.000% HN TYR 100 - HB2 TYR 107 22.76 +/- 1.85 0.000% * 0.1739% (0.44 0.02 0.02) = 0.000% HN ALA 116 - HB2 TYR 107 28.49 +/- 1.04 0.000% * 0.3744% (0.95 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 TYR 107 25.26 +/- 1.53 0.000% * 0.1595% (0.41 0.02 0.02) = 0.000% HN MET 96 - HB2 ASN 12 22.99 +/- 1.33 0.000% * 0.0259% (0.07 0.02 0.02) = 0.000% HN GLY 64 - HB2 ASN 12 20.32 +/- 0.55 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% HN MET 96 - HB2 TYR 107 32.17 +/- 2.58 0.000% * 0.1323% (0.34 0.02 0.02) = 0.000% HN GLY 25 - HB2 TYR 107 35.41 +/- 8.38 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 12 27.78 +/- 2.63 0.000% * 0.0312% (0.08 0.02 0.02) = 0.000% HN GLY 87 - HB2 TYR 107 39.82 +/- 9.31 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% HN GLY 86 - HB2 TYR 107 38.78 +/- 9.18 0.000% * 0.0525% (0.13 0.02 0.02) = 0.000% HN TYR 100 - HB2 ASN 12 29.94 +/- 3.55 0.000% * 0.0340% (0.09 0.02 0.02) = 0.000% HN GLY 25 - HB2 ASN 12 26.69 +/- 0.39 0.000% * 0.0117% (0.03 0.02 0.02) = 0.000% HN GLY 64 - HB2 TYR 107 35.47 +/- 4.25 0.000% * 0.0525% (0.13 0.02 0.02) = 0.000% HN TYR 107 - HB2 ASN 12 44.15 +/- 8.44 0.000% * 0.0732% (0.19 0.02 0.02) = 0.000% HN SER 113 - HB2 ASN 12 56.95 +/-12.48 0.000% * 0.0758% (0.19 0.02 0.02) = 0.000% HN GLY 108 - HB2 ASN 12 46.25 +/- 9.24 0.000% * 0.0312% (0.08 0.02 0.02) = 0.000% HN ALA 116 - HB2 ASN 12 65.74 +/-14.08 0.000% * 0.0732% (0.19 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2747 (8.33, 4.28, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 1.0, residual support = 1.0: O HN ASP- 112 - HA THR 111 2.51 +/- 0.13 99.999% * 87.9540% (0.85 1.00 1.00) = 100.000% kept HN ASP- 105 - HA THR 111 20.13 +/- 1.16 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 111 49.81 +/-11.17 0.000% * 1.7591% (0.85 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 111 32.43 +/- 2.39 0.000% * 1.7591% (0.85 0.02 0.02) = 0.000% HN ASN 88 - HA THR 111 51.34 +/-11.67 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN VAL 39 - HA THR 111 45.92 +/-10.68 0.000% * 1.1056% (0.53 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 111 47.69 +/-12.74 0.000% * 1.4595% (0.70 0.02 0.02) = 0.000% HN THR 11 - HA THR 111 51.82 +/-11.34 0.000% * 0.6841% (0.33 0.02 0.02) = 0.000% HN LEU 28 - HA THR 111 45.14 +/- 8.06 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN GLN 56 - HA THR 111 59.36 +/-10.07 0.000% * 1.5225% (0.73 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2748 (8.16, 3.83, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 6.6: O HN SER 113 - QB SER 113 2.66 +/- 0.50 99.706% * 95.1027% (1.00 1.60 6.60) = 99.996% kept HN ALA 116 - QB SER 113 7.95 +/- 0.55 0.288% * 1.1468% (0.96 0.02 0.02) = 0.003% HN GLY 108 - QB SER 113 15.53 +/- 0.67 0.004% * 0.4885% (0.41 0.02 0.02) = 0.000% HN TYR 107 - QB SER 113 18.12 +/- 0.98 0.002% * 1.1468% (0.96 0.02 0.02) = 0.000% HN TYR 100 - QB SER 113 36.00 +/- 3.99 0.000% * 0.5328% (0.45 0.02 0.02) = 0.000% HN LYS+ 99 - QB SER 113 38.22 +/- 4.24 0.000% * 0.4885% (0.41 0.02 0.02) = 0.000% HN GLY 87 - QB SER 113 48.93 +/-10.62 0.000% * 0.1834% (0.15 0.02 0.02) = 0.000% HN GLY 86 - QB SER 113 48.03 +/-10.57 0.000% * 0.1608% (0.14 0.02 0.02) = 0.000% HN MET 96 - QB SER 113 43.70 +/- 6.11 0.000% * 0.4054% (0.34 0.02 0.02) = 0.000% HN GLY 25 - QB SER 113 45.25 +/-10.28 0.000% * 0.1834% (0.15 0.02 0.02) = 0.000% HN GLY 64 - QB SER 113 46.10 +/- 7.52 0.000% * 0.1608% (0.14 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2749 (7.22, 4.41, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.131, support = 0.0198, residual support = 0.0198: HD1 TRP 117 - HA SER 113 14.90 +/- 1.78 89.139% * 29.5231% (0.13 0.02 0.02) = 94.770% kept HN MET 46 - HA SER 103 24.70 +/- 4.44 8.233% * 15.0454% (0.07 0.02 0.02) = 4.461% kept HN MET 46 - HA TYR 107 35.14 +/- 6.89 1.520% * 5.7595% (0.03 0.02 0.02) = 0.315% HD1 TRP 117 - HA TYR 107 33.24 +/- 1.99 0.790% * 7.3217% (0.03 0.02 0.02) = 0.208% HN MET 46 - HA SER 113 50.70 +/- 9.11 0.180% * 23.2237% (0.11 0.02 0.02) = 0.150% HD1 TRP 117 - HA SER 103 45.34 +/- 2.90 0.138% * 19.1265% (0.09 0.02 0.02) = 0.095% Distance limit 5.50 A violated in 20 structures by 9.15 A, eliminated. Peak unassigned. Peak 2751 (8.14, 4.41, 58.69 ppm): 18 chemical-shift based assignments, quality = 0.359, support = 2.3, residual support = 18.1: O HN SER 113 - HA SER 113 2.50 +/- 0.19 66.388% * 66.8190% (0.42 1.94 6.60) = 83.136% kept O HN TYR 107 - HA TYR 107 2.82 +/- 0.16 33.572% * 26.8013% (0.08 4.10 75.03) = 16.863% kept HN ALA 116 - HA SER 113 9.43 +/- 0.33 0.024% * 0.8376% (0.51 0.02 0.02) = 0.000% HN TYR 100 - HA SER 103 10.98 +/- 0.60 0.010% * 0.5997% (0.36 0.02 0.02) = 0.000% HN TYR 107 - HA SER 103 12.55 +/- 0.63 0.004% * 0.3418% (0.21 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 19.67 +/- 0.97 0.000% * 0.5276% (0.32 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 17.27 +/- 1.15 0.001% * 0.1708% (0.10 0.02 0.02) = 0.000% HN GLY 25 - HA SER 103 27.07 +/- 6.85 0.000% * 0.3678% (0.22 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 22.73 +/- 2.07 0.000% * 0.2296% (0.14 0.02 0.02) = 0.000% HN SER 113 - HA SER 103 29.74 +/- 1.74 0.000% * 0.4462% (0.27 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 28.05 +/- 1.38 0.000% * 0.2077% (0.13 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.91 +/- 3.94 0.000% * 0.9257% (0.56 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 35.64 +/- 8.72 0.000% * 0.1408% (0.08 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 50.17 +/-11.21 0.000% * 0.5677% (0.34 0.02 0.02) = 0.000% HN ALA 116 - HA SER 103 40.41 +/- 2.01 0.000% * 0.5426% (0.33 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 103 34.58 +/- 4.37 0.000% * 0.1620% (0.10 0.02 0.02) = 0.000% HN GLU- 8 - HA TYR 107 43.10 +/- 7.77 0.000% * 0.0620% (0.04 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 113 56.70 +/-11.37 0.000% * 0.2500% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2752 (4.32, 3.86, 63.87 ppm): 18 chemical-shift based assignments, quality = 0.307, support = 2.0, residual support = 10.5: O T HA SER 95 - QB SER 95 2.26 +/- 0.10 98.393% * 92.7749% (0.31 2.00 10.45) = 99.995% kept T HA ASN 29 - QB SER 95 5.12 +/- 0.83 1.087% * 0.2451% (0.08 0.02 1.84) = 0.003% HB2 SER 27 - QB SER 95 5.71 +/- 0.48 0.431% * 0.4041% (0.13 0.02 0.02) = 0.002% HA LYS+ 66 - QB SER 95 7.45 +/- 0.20 0.079% * 0.3034% (0.10 0.02 1.01) = 0.000% HA VAL 82 - QB SER 95 14.76 +/- 0.81 0.001% * 0.8816% (0.29 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 95 13.56 +/- 0.29 0.002% * 0.3689% (0.12 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 113 11.68 +/- 0.47 0.006% * 0.1188% (0.04 0.02 0.02) = 0.000% T HA ASP- 75 - QB SER 95 17.48 +/- 0.64 0.000% * 0.7871% (0.26 0.02 0.02) = 0.000% T HA ASP- 55 - QB SER 95 20.71 +/- 0.59 0.000% * 0.9486% (0.31 0.02 0.02) = 0.000% HA VAL 82 - QB SER 113 48.94 +/-10.56 0.000% * 0.5383% (0.18 0.02 0.02) = 0.000% T HA SER 95 - QB SER 113 45.20 +/- 6.72 0.000% * 0.5678% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 95 35.23 +/- 4.33 0.000% * 0.1945% (0.06 0.02 0.02) = 0.000% HB2 SER 27 - QB SER 113 43.63 +/- 7.92 0.000% * 0.2468% (0.08 0.02 0.02) = 0.000% HA LYS+ 66 - QB SER 113 45.07 +/- 8.72 0.000% * 0.1853% (0.06 0.02 0.02) = 0.000% HA ASP- 75 - QB SER 113 50.86 +/-10.71 0.000% * 0.4806% (0.16 0.02 0.02) = 0.000% HA ASP- 55 - QB SER 113 56.51 +/-10.77 0.000% * 0.5793% (0.19 0.02 0.02) = 0.000% HA ASN 29 - QB SER 113 43.58 +/- 7.40 0.000% * 0.1497% (0.05 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 113 49.24 +/-10.18 0.000% * 0.2253% (0.07 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2753 (8.41, 3.86, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 3.08, residual support = 10.5: O HN SER 95 - QB SER 95 2.80 +/- 0.38 99.681% * 97.0380% (0.29 3.08 10.45) = 99.999% kept HN GLU- 98 - QB SER 95 7.99 +/- 1.16 0.267% * 0.4543% (0.21 0.02 0.02) = 0.001% HN ARG+ 110 - QB SER 113 10.28 +/- 0.46 0.050% * 0.3277% (0.15 0.02 0.02) = 0.000% HN ALA 13 - QB SER 95 18.44 +/- 0.82 0.002% * 0.6092% (0.28 0.02 0.02) = 0.000% HN ARG+ 110 - QB SER 95 36.49 +/- 4.86 0.000% * 0.5367% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - QB SER 113 39.62 +/- 4.65 0.000% * 0.2774% (0.13 0.02 0.02) = 0.000% HN ALA 13 - QB SER 113 49.89 +/-11.58 0.000% * 0.3720% (0.17 0.02 0.02) = 0.000% HN SER 95 - QB SER 113 45.32 +/- 6.48 0.000% * 0.3846% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2754 (7.84, 4.01, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 3.45, residual support = 38.1: O HN VAL 97 - HA VAL 97 2.87 +/- 0.07 99.986% * 95.8923% (0.22 3.45 38.08) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.68 +/- 0.28 0.014% * 0.4753% (0.19 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 27.52 +/- 1.20 0.000% * 0.4136% (0.17 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 49.59 +/- 6.47 0.000% * 1.7594% (0.71 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 65.35 +/-11.42 0.000% * 1.3092% (0.52 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 59.91 +/- 7.47 0.000% * 0.1502% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2755 (8.21, 4.01, 62.90 ppm): 16 chemical-shift based assignments, quality = 0.763, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.42 +/- 0.16 99.923% * 93.7714% (0.76 1.00 2.00) = 100.000% kept HN ASP- 93 - HA VAL 97 11.39 +/- 2.14 0.030% * 0.4960% (0.20 0.02 0.02) = 0.000% HN THR 111 - HA VAL 114 10.85 +/- 0.25 0.013% * 0.5801% (0.24 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 97 10.59 +/- 1.30 0.024% * 0.1481% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 97 12.92 +/- 1.54 0.008% * 0.1651% (0.07 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 97 19.62 +/- 2.96 0.001% * 0.1481% (0.06 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 97 20.08 +/- 2.80 0.000% * 0.1322% (0.05 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 26.76 +/- 1.23 0.000% * 0.0804% (0.03 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 55.67 +/- 8.43 0.000% * 1.5700% (0.64 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 38.97 +/- 5.09 0.000% * 0.1833% (0.07 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 114 51.74 +/- 9.36 0.000% * 0.5226% (0.21 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 114 56.49 +/-11.96 0.000% * 0.4687% (0.19 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 50.71 +/- 6.55 0.000% * 0.5925% (0.24 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 114 57.48 +/-12.10 0.000% * 0.4185% (0.17 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 114 54.14 +/- 8.88 0.000% * 0.4687% (0.19 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 64.60 +/-11.58 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2756 (8.41, 4.01, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.156, support = 2.87, residual support = 16.8: O HN GLU- 98 - HA VAL 97 2.40 +/- 0.23 99.791% * 88.0746% (0.16 2.87 16.83) = 99.998% kept HN SER 95 - HA VAL 97 6.97 +/- 0.62 0.206% * 0.8502% (0.22 0.02 0.02) = 0.002% HN ARG+ 110 - HA VAL 114 14.04 +/- 0.58 0.003% * 2.2932% (0.58 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 24.23 +/- 2.19 0.000% * 0.8224% (0.21 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 58.51 +/-12.99 0.000% * 2.6029% (0.66 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 36.31 +/- 3.78 0.000% * 0.7245% (0.18 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 47.00 +/- 5.47 0.000% * 1.9411% (0.49 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 53.32 +/- 7.78 0.000% * 2.6911% (0.69 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2757 (8.16, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.891, support = 1.0, residual support = 4.54: O HN ALA 116 - QB ALA 116 2.55 +/- 0.24 99.976% * 92.0701% (0.89 1.00 4.54) = 100.000% kept HN SER 113 - QB ALA 116 10.50 +/- 0.33 0.023% * 1.9081% (0.92 0.02 0.02) = 0.000% HN TYR 107 - QB ALA 116 25.04 +/- 1.05 0.000% * 1.8414% (0.89 0.02 0.02) = 0.000% HN GLY 108 - QB ALA 116 22.53 +/- 0.81 0.000% * 0.7844% (0.38 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 116 41.37 +/- 3.72 0.000% * 0.8554% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 116 43.40 +/- 4.12 0.000% * 0.7844% (0.38 0.02 0.02) = 0.000% HN MET 96 - QB ALA 116 48.26 +/- 6.31 0.000% * 0.6509% (0.31 0.02 0.02) = 0.000% HN GLY 25 - QB ALA 116 49.14 +/-10.01 0.000% * 0.2944% (0.14 0.02 0.02) = 0.000% HN GLY 87 - QB ALA 116 52.98 +/-10.38 0.000% * 0.2944% (0.14 0.02 0.02) = 0.000% HN GLY 64 - QB ALA 116 50.29 +/- 7.63 0.000% * 0.2582% (0.12 0.02 0.02) = 0.000% HN GLY 86 - QB ALA 116 52.17 +/-10.28 0.000% * 0.2582% (0.12 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1656 with multiple volume contributions : 533 eliminated by violation filter : 162 Peaks: selected : 2572 without assignment : 176 with assignment : 2396 with unique assignment : 1858 with multiple assignment : 538 with reference assignment : 373 with identical reference assignment : 266 with compatible reference assignment : 107 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2023 Atoms with eliminated volume contribution > 2.5: HB2 TYR 5 3.2 QG2 THR 10 5.7 HB3 PHE 16 3.0 HG2 PRO 17 2.8 HG3 PRO 23 4.0 QB ALA 24 3.3 HG2 LYS+ 32 3.9 HG LEU 35 4.2 HA LEU 37 4.8 HB2 LEU 37 3.1 HB THR 41 4.1 QG2 THR 41 2.8 QG2 VAL 43 5.1 HG2 ARG+ 47 5.1 HA GLN 49 6.1 HG LEU 50 3.2 HA GLU- 60 12.0 HG2 GLU- 60 3.8 HA VAL 73 5.0 QG1 VAL 73 3.9 HA ARG+ 78 3.0 HG3 ARG+ 78 3.0 QG1 VAL 82 5.5 HB2 ASP- 83 2.9 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) kept Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) kept Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 4.89, residual support = 51.7: HA TYR 100 - QD TYR 100 2.52 +/- 0.28 99.583% * 97.4960% (0.31 4.89 51.74) = 99.999% kept HA ASP- 105 - QD TYR 107 6.90 +/- 1.02 0.409% * 0.1555% (0.12 0.02 0.02) = 0.001% HA ASP- 105 - QD TYR 100 14.01 +/- 1.77 0.005% * 0.5792% (0.45 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 107 14.91 +/- 1.03 0.003% * 0.1555% (0.12 0.02 0.02) = 0.000% HB THR 10 - QD TYR 100 26.86 +/- 2.93 0.000% * 0.7314% (0.57 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 19.89 +/- 1.85 0.001% * 0.1070% (0.08 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 32.07 +/- 3.48 0.000% * 0.5792% (0.45 0.02 0.02) = 0.000% HB THR 10 - QD TYR 107 39.21 +/- 6.71 0.000% * 0.1963% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) kept Peak 42 (4.43, 7.08, 133.34 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 4.86, residual support = 75.0: T HA TYR 107 - QD TYR 107 2.30 +/- 0.11 99.505% * 97.5985% (0.73 4.86 75.03) = 100.000% kept HA MET 102 - QD TYR 100 6.53 +/- 0.98 0.369% * 0.0558% (0.10 0.02 0.02) = 0.000% HA SER 103 - QD TYR 100 8.88 +/- 1.21 0.047% * 0.1021% (0.18 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 15.38 +/- 4.68 0.071% * 0.0611% (0.11 0.02 0.02) = 0.000% HA SER 103 - QD TYR 107 12.36 +/- 0.93 0.005% * 0.3803% (0.69 0.02 0.02) = 0.000% HA MET 102 - QD TYR 107 15.37 +/- 1.23 0.002% * 0.2078% (0.38 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 107 16.44 +/- 0.89 0.001% * 0.3135% (0.57 0.02 0.02) = 0.000% T HA TYR 107 - QD TYR 100 18.93 +/- 2.19 0.000% * 0.1079% (0.19 0.02 0.02) = 0.000% HB THR 42 - QD TYR 107 29.41 +/- 7.22 0.000% * 0.2276% (0.41 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 100 28.75 +/- 2.85 0.000% * 0.1333% (0.24 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 41.00 +/- 6.53 0.000% * 0.4965% (0.90 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 26.20 +/- 1.83 0.000% * 0.0260% (0.05 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 100 34.30 +/- 3.17 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 40.63 +/- 4.62 0.000% * 0.0970% (0.18 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 32.36 +/- 2.48 0.000% * 0.0229% (0.04 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 45.37 +/- 6.04 0.000% * 0.0854% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 2.4, residual support = 51.7: HA TYR 100 - QE TYR 100 4.47 +/- 0.09 95.435% * 92.9300% (0.25 2.40 51.74) = 99.964% kept HA ASP- 105 - QE TYR 107 8.30 +/- 1.17 4.316% * 0.6724% (0.22 0.02 0.02) = 0.033% HA ASP- 105 - QE TYR 100 14.71 +/- 2.78 0.158% * 1.6357% (0.53 0.02 0.02) = 0.003% HA ASP- 112 - QE TYR 107 15.53 +/- 1.79 0.073% * 0.6724% (0.22 0.02 0.02) = 0.001% HA TYR 100 - QE TYR 107 20.48 +/- 2.37 0.014% * 0.3187% (0.10 0.02 0.02) = 0.000% HB THR 10 - QE TYR 100 27.20 +/- 3.64 0.003% * 1.5133% (0.49 0.02 0.02) = 0.000% HA ASP- 112 - QE TYR 100 32.29 +/- 4.25 0.001% * 1.6357% (0.53 0.02 0.02) = 0.000% HB THR 10 - QE TYR 107 39.51 +/- 7.07 0.000% * 0.6220% (0.20 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) kept Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.5, residual support = 122.9: T HA TYR 5 - QE TYR 5 4.33 +/- 0.09 98.831% * 99.8138% (0.76 3.50 122.86) = 99.998% kept HA LYS+ 21 - QE TYR 5 9.08 +/- 0.16 1.169% * 0.1862% (0.25 0.02 4.50) = 0.002% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 0.0196, residual support = 0.0196: HA GLN 49 - QE TYR 5 12.95 +/- 0.22 95.560% * 68.5680% (0.90 0.02 0.02) = 97.915% kept HA ASN 12 - QE TYR 5 21.62 +/- 0.29 4.440% * 31.4320% (0.41 0.02 0.02) = 2.085% Distance limit 5.06 A violated in 20 structures by 7.88 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 3.88, residual support = 29.8: T HA LYS+ 69 - QE TYR 5 1.98 +/- 0.08 99.275% * 96.0799% (0.57 3.88 29.76) = 99.997% kept HA VAL 4 - QE TYR 5 5.29 +/- 0.24 0.293% * 0.4956% (0.57 0.02 69.49) = 0.002% HB2 SER 67 - QE TYR 5 6.67 +/- 0.44 0.081% * 0.8281% (0.95 0.02 0.02) = 0.001% HA ASP- 75 - QE TYR 5 5.12 +/- 0.18 0.342% * 0.1732% (0.20 0.02 65.40) = 0.001% HA LYS+ 66 - QE TYR 5 10.07 +/- 0.24 0.006% * 0.5663% (0.65 0.02 0.02) = 0.000% HA ALA 65 - QE TYR 5 12.96 +/- 0.19 0.001% * 0.8677% (0.99 0.02 0.02) = 0.000% HA ASN 29 - QE TYR 5 13.80 +/- 0.42 0.001% * 0.6357% (0.73 0.02 0.02) = 0.000% HA LYS+ 58 - QE TYR 5 13.25 +/- 0.34 0.001% * 0.2183% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - QE TYR 5 42.23 +/- 9.32 0.000% * 0.1351% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.392, support = 5.48, residual support = 59.9: T HA ASP- 75 - QD TYR 5 3.46 +/- 0.16 63.143% * 19.2216% (0.19 6.32 65.40) = 45.234% kept HA VAL 4 - QD TYR 5 4.20 +/- 0.22 20.665% * 45.9338% (0.55 5.28 69.49) = 35.376% kept HA LYS+ 69 - QD TYR 5 4.38 +/- 0.07 15.430% * 33.7039% (0.55 3.88 29.76) = 19.382% kept HB2 SER 67 - QD TYR 5 7.57 +/- 0.41 0.633% * 0.2905% (0.93 0.02 0.02) = 0.007% HA LYS+ 66 - QD TYR 5 10.96 +/- 0.20 0.063% * 0.1987% (0.63 0.02 0.02) = 0.000% HA ALA 65 - QD TYR 5 13.21 +/- 0.16 0.020% * 0.3044% (0.97 0.02 0.02) = 0.000% HA ASN 29 - QD TYR 5 12.91 +/- 0.39 0.024% * 0.2230% (0.71 0.02 0.02) = 0.000% HA LYS+ 58 - QD TYR 5 13.06 +/- 0.30 0.022% * 0.0766% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - QD TYR 5 41.85 +/- 9.18 0.000% * 0.0474% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.84, residual support = 122.9: T HA TYR 5 - QD TYR 5 1.90 +/- 0.11 99.955% * 99.8884% (0.75 5.84 122.86) = 100.000% kept HA LYS+ 21 - QD TYR 5 6.92 +/- 0.17 0.045% * 0.1116% (0.24 0.02 4.50) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 4.0, residual support = 57.2: T HA ALA 24 - QD TYR 5 2.93 +/- 0.17 99.974% * 97.8940% (0.24 4.00 57.15) = 100.000% kept HA LYS+ 32 - QD TYR 5 11.84 +/- 0.41 0.024% * 1.5002% (0.75 0.02 0.02) = 0.000% HD3 PRO 17 - QD TYR 5 18.61 +/- 0.73 0.002% * 0.6059% (0.30 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 5.15, residual support = 23.7: T HA ARG+ 74 - QD TYR 5 3.35 +/- 0.28 85.918% * 99.8074% (0.78 5.15 23.65) = 99.984% kept QB TYR 77 - QD TYR 5 5.21 +/- 0.18 6.449% * 0.1078% (0.22 0.02 1.04) = 0.008% HD2 ARG+ 74 - QD TYR 5 5.16 +/- 0.39 7.634% * 0.0848% (0.17 0.02 23.65) = 0.008% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 5.5, residual support = 122.9: O T HB2 TYR 5 - QD TYR 5 2.73 +/- 0.05 99.665% * 98.6813% (0.52 5.50 122.86) = 99.999% kept T HB2 ASP- 6 - QD TYR 5 7.07 +/- 0.16 0.334% * 0.3059% (0.44 0.02 48.62) = 0.001% HG2 GLU- 36 - QD TYR 5 18.21 +/- 0.43 0.001% * 0.6807% (0.98 0.02 0.02) = 0.000% QB ASN 88 - QD TYR 5 20.05 +/- 1.13 0.001% * 0.3321% (0.48 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.594, support = 6.84, residual support = 76.8: T HB3 ASP- 75 - QD TYR 5 2.50 +/- 0.32 51.160% * 78.1366% (0.67 7.37 65.40) = 80.199% kept O T HB3 TYR 5 - QD TYR 5 2.49 +/- 0.09 48.629% * 20.2953% (0.27 4.73 122.86) = 19.800% kept T HB3 ASP- 6 - QD TYR 5 6.37 +/- 0.30 0.181% * 0.2851% (0.90 0.02 48.62) = 0.001% HB3 ASP- 70 - QD TYR 5 9.02 +/- 0.17 0.022% * 0.1503% (0.48 0.02 1.50) = 0.000% QB ASN 29 - QD TYR 5 12.19 +/- 0.37 0.004% * 0.2980% (0.95 0.02 0.02) = 0.000% T HB3 HIS 80 - QD TYR 5 13.49 +/- 0.20 0.002% * 0.1503% (0.48 0.02 0.02) = 0.000% QE LYS+ 99 - QD TYR 5 21.19 +/- 3.68 0.001% * 0.2921% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD TYR 5 14.47 +/- 0.50 0.001% * 0.1269% (0.40 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 18.21 +/- 1.11 0.000% * 0.1269% (0.40 0.02 0.02) = 0.000% QB MET 102 - QD TYR 5 23.92 +/- 4.44 0.000% * 0.1384% (0.44 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 54 (2.21, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.255, support = 4.82, residual support = 64.7: T HB2 LEU 68 - QD TYR 5 2.59 +/- 0.46 89.118% * 34.2944% (0.24 4.99 66.35) = 90.067% kept HG LEU 68 - QD TYR 5 4.20 +/- 0.27 7.401% * 33.4265% (0.33 3.56 66.35) = 7.290% kept HG2 GLU- 3 - QD TYR 5 5.06 +/- 0.68 3.003% * 29.8133% (0.40 2.63 3.94) = 2.639% kept HG2 PRO 23 - QD TYR 5 8.18 +/- 0.13 0.127% * 0.5214% (0.93 0.02 6.62) = 0.002% HB2 MET 26 - QD TYR 5 7.09 +/- 0.64 0.330% * 0.1880% (0.33 0.02 0.02) = 0.002% HG2 GLN 49 - QD TYR 5 14.31 +/- 0.27 0.004% * 0.4213% (0.75 0.02 0.02) = 0.000% HG3 GLU- 19 - QD TYR 5 12.74 +/- 0.35 0.009% * 0.1375% (0.24 0.02 0.02) = 0.000% HG3 GLU- 36 - QD TYR 5 18.71 +/- 0.67 0.001% * 0.5089% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QD TYR 5 16.59 +/- 0.55 0.002% * 0.1227% (0.22 0.02 0.02) = 0.000% QG GLU- 94 - QD TYR 5 17.73 +/- 0.85 0.001% * 0.2069% (0.37 0.02 0.02) = 0.000% QG GLU- 98 - QD TYR 5 18.58 +/- 3.07 0.002% * 0.0746% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - QD TYR 5 18.54 +/- 0.68 0.001% * 0.1880% (0.33 0.02 0.02) = 0.000% QG GLU- 101 - QD TYR 5 21.97 +/- 3.85 0.001% * 0.0965% (0.17 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 55 (1.88, 6.72, 130.50 ppm): 12 chemical-shift based assignments, quality = 0.756, support = 2.17, residual support = 8.7: HG3 GLU- 3 - QD TYR 5 4.38 +/- 0.36 82.194% * 45.9772% (0.75 2.15 3.94) = 81.561% kept HB2 LYS+ 69 - QD TYR 5 5.89 +/- 0.46 16.839% * 50.7236% (0.78 2.26 29.76) = 18.434% kept HB2 LYS+ 58 - QD TYR 5 10.73 +/- 0.30 0.399% * 0.2726% (0.48 0.02 0.02) = 0.002% QB GLU- 60 - QD TYR 5 13.68 +/- 0.31 0.092% * 0.4279% (0.75 0.02 0.02) = 0.001% QB LYS+ 32 - QD TYR 5 11.48 +/- 0.48 0.269% * 0.0981% (0.17 0.02 0.02) = 0.001% QB GLU- 98 - QD TYR 5 18.12 +/- 2.50 0.028% * 0.5550% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 33 - QD TYR 5 13.84 +/- 0.36 0.085% * 0.1557% (0.27 0.02 0.02) = 0.000% HB VAL 39 - QD TYR 5 17.47 +/- 0.58 0.021% * 0.5550% (0.97 0.02 0.02) = 0.000% QB GLU- 89 - QD TYR 5 18.17 +/- 0.72 0.017% * 0.5404% (0.95 0.02 0.02) = 0.000% QB GLU- 101 - QD TYR 5 22.21 +/- 3.85 0.010% * 0.4857% (0.85 0.02 0.02) = 0.000% HG3 PRO 17 - QD TYR 5 17.23 +/- 1.00 0.024% * 0.1108% (0.19 0.02 0.02) = 0.000% HB VAL 82 - QD TYR 5 17.43 +/- 0.46 0.021% * 0.0981% (0.17 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.702, support = 3.41, residual support = 35.5: HB VAL 73 - QD TYR 5 2.79 +/- 0.31 95.435% * 53.7510% (0.71 3.37 34.96) = 96.802% kept HG LEU 7 - QD TYR 5 4.86 +/- 0.10 3.954% * 42.8280% (0.40 4.74 52.07) = 3.195% kept HB2 LEU 7 - QD TYR 5 6.79 +/- 0.08 0.527% * 0.2668% (0.59 0.02 52.07) = 0.003% HG2 LYS+ 34 - QD TYR 5 10.83 +/- 0.39 0.032% * 0.4161% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD TYR 5 12.63 +/- 0.57 0.014% * 0.3945% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD TYR 5 10.80 +/- 0.26 0.032% * 0.0858% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD TYR 5 17.10 +/- 0.68 0.002% * 0.4398% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD TYR 5 16.68 +/- 0.69 0.002% * 0.3361% (0.75 0.02 0.02) = 0.000% QD LYS+ 92 - QD TYR 5 19.69 +/- 1.49 0.001% * 0.4245% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD TYR 5 20.39 +/- 3.45 0.001% * 0.1097% (0.24 0.02 0.02) = 0.000% QD LYS+ 119 - QD TYR 5 57.77 +/-10.68 0.000% * 0.3815% (0.85 0.02 0.02) = 0.000% QD LYS+ 120 - QD TYR 5 60.83 +/-11.16 0.000% * 0.4161% (0.93 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 5 54.31 +/-10.56 0.000% * 0.1500% (0.33 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 4.99, residual support = 66.3: T HB3 LEU 68 - QD TYR 5 2.15 +/- 0.26 99.260% * 97.0079% (0.52 4.99 66.35) = 99.997% kept HG2 ARG+ 74 - QD TYR 5 5.74 +/- 0.75 0.567% * 0.4781% (0.63 0.02 23.65) = 0.003% QG2 THR 2 - QD TYR 5 7.46 +/- 0.83 0.149% * 0.2774% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD TYR 5 9.69 +/- 0.24 0.015% * 0.1843% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD TYR 5 11.64 +/- 0.49 0.005% * 0.3888% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.14 +/- 0.21 0.002% * 0.6078% (0.81 0.02 0.02) = 0.000% QG2 THR 14 - QD TYR 5 15.86 +/- 1.04 0.001% * 0.3038% (0.40 0.02 0.02) = 0.000% HB3 LEU 57 - QD TYR 5 15.89 +/- 0.21 0.001% * 0.3038% (0.40 0.02 0.02) = 0.000% QG2 THR 111 - QD TYR 5 36.80 +/- 8.13 0.000% * 0.4482% (0.59 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 58 (0.87, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 5.96, residual support = 63.8: T QD1 LEU 68 - QD TYR 5 2.53 +/- 0.19 87.877% * 37.4235% (0.48 6.17 66.35) = 82.413% kept T QD1 LEU 7 - QD TYR 5 3.61 +/- 0.11 11.408% * 61.5071% (0.97 4.98 52.07) = 17.584% kept QD1 LEU 50 - QD TYR 5 5.97 +/- 0.36 0.614% * 0.2162% (0.85 0.02 0.02) = 0.003% QD1 ILE 9 - QD TYR 5 8.40 +/- 0.30 0.072% * 0.0622% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.14 +/- 0.21 0.005% * 0.1975% (0.78 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 5 13.13 +/- 0.58 0.005% * 0.1411% (0.55 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 5 12.93 +/- 0.38 0.005% * 0.1213% (0.48 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 5 11.38 +/- 0.30 0.011% * 0.0437% (0.17 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 5 15.68 +/- 0.39 0.002% * 0.0385% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 17.23 +/- 0.25 0.001% * 0.0493% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 5 42.72 +/- 8.27 0.000% * 0.1996% (0.78 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.273, support = 3.87, residual support = 35.0: T QG2 VAL 73 - QD TYR 5 2.35 +/- 0.15 98.708% * 94.2165% (0.27 3.87 34.96) = 99.992% kept QG2 VAL 4 - QD TYR 5 5.33 +/- 0.26 0.745% * 0.5411% (0.30 0.02 69.49) = 0.004% QD1 ILE 79 - QD TYR 5 6.48 +/- 0.44 0.322% * 0.5411% (0.30 0.02 0.02) = 0.002% QG2 ILE 48 - QD TYR 5 8.22 +/- 0.19 0.059% * 1.4037% (0.78 0.02 0.02) = 0.001% QD1 LEU 61 - QD TYR 5 7.25 +/- 0.56 0.143% * 0.5411% (0.30 0.02 0.02) = 0.001% QD2 LEU 35 - QD TYR 5 10.08 +/- 0.44 0.017% * 1.5206% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.14 +/- 0.21 0.004% * 0.6949% (0.39 0.02 0.02) = 0.000% QD1 LEU 57 - QD TYR 5 13.96 +/- 0.34 0.002% * 0.5411% (0.30 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.63, residual support = 122.9: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 3.63 122.86) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.63, residual support = 122.9: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 99.996% * 99.2974% (0.76 3.63 122.86) = 100.000% kept QD PHE 51 - QE TYR 5 12.39 +/- 0.26 0.004% * 0.7026% (0.98 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.592, support = 0.0199, residual support = 1.32: HN GLY 72 - QD TYR 5 5.80 +/- 0.09 98.963% * 34.9140% (0.59 0.02 1.32) = 99.644% kept HN LYS+ 33 - QD TYR 5 12.63 +/- 0.26 0.942% * 10.0811% (0.17 0.02 0.02) = 0.274% HN PHE 16 - QD TYR 5 20.00 +/- 0.51 0.060% * 37.2381% (0.63 0.02 0.02) = 0.064% HD21 ASN 88 - QD TYR 5 21.79 +/- 0.40 0.035% * 17.7668% (0.30 0.02 0.02) = 0.018% Distance limit 4.78 A violated in 20 structures by 1.02 A, eliminated. Peak unassigned. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 7.49, residual support = 122.9: HN TYR 5 - QD TYR 5 3.45 +/- 0.15 99.981% * 99.6638% (0.75 7.49 122.86) = 100.000% kept HN MET 18 - QD TYR 5 14.40 +/- 0.34 0.019% * 0.3362% (0.95 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 6.66, residual support = 44.9: HN ASP- 6 - QD TYR 5 3.88 +/- 0.13 87.622% * 55.5279% (0.98 6.80 48.62) = 89.976% kept HN GLY 76 - QD TYR 5 5.43 +/- 0.19 12.229% * 44.3213% (0.97 5.47 11.33) = 10.023% kept HN HIS 80 - QD TYR 5 11.26 +/- 0.21 0.149% * 0.1509% (0.90 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.32, residual support = 1.32: HN GLY 72 - QE TYR 5 4.36 +/- 0.13 99.899% * 96.5672% (0.53 1.32 1.32) = 99.999% kept HN LYS+ 33 - QE TYR 5 14.04 +/- 0.27 0.091% * 0.3756% (0.14 0.02 0.02) = 0.000% HN PHE 16 - QE TYR 5 22.06 +/- 0.52 0.006% * 2.0155% (0.73 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 5 23.38 +/- 0.42 0.004% * 1.0417% (0.38 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.89, residual support = 29.8: HN LYS+ 69 - QE TYR 5 2.91 +/- 0.22 99.999% * 99.2980% (0.80 5.89 29.76) = 100.000% kept HN GLU- 89 - QE TYR 5 24.60 +/- 0.79 0.000% * 0.4127% (0.98 0.02 0.02) = 0.000% HN ASP- 15 - QE TYR 5 23.70 +/- 0.31 0.000% * 0.2892% (0.69 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 3.89, residual support = 130.8: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 99.975% * 99.0201% (0.93 3.89 130.77) = 100.000% kept HD22 ASN 12 - QD PHE 16 10.91 +/- 0.72 0.008% * 0.4974% (0.90 0.02 0.02) = 0.000% HN VAL 38 - QD PHE 16 10.26 +/- 0.69 0.012% * 0.2416% (0.44 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 12.02 +/- 0.86 0.005% * 0.1066% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 23.92 +/- 0.47 0.000% * 0.1343% (0.24 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.904, support = 0.02, residual support = 0.02: HN LYS+ 33 - QD PHE 16 16.46 +/- 0.63 69.076% * 49.4406% (0.97 0.02 0.02) = 83.790% kept HN GLY 72 - QD PHE 16 22.46 +/- 0.41 10.748% * 38.1212% (0.75 0.02 0.02) = 10.053% kept HN VAL 73 - QD PHE 16 20.22 +/- 0.42 20.176% * 12.4382% (0.24 0.02 0.02) = 6.157% kept Distance limit 4.77 A violated in 20 structures by 10.69 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 5.54, residual support = 52.6: HN ASP- 15 - QD PHE 16 3.38 +/- 0.34 99.265% * 96.6872% (0.27 5.54 52.60) = 99.991% kept HN ALA 13 - QD PHE 16 8.06 +/- 0.61 0.732% * 1.2109% (0.95 0.02 0.02) = 0.009% HN SER 95 - QD PHE 16 24.16 +/- 0.70 0.001% * 1.1869% (0.93 0.02 0.02) = 0.000% HN LYS+ 69 - QD PHE 16 22.59 +/- 0.32 0.001% * 0.2483% (0.19 0.02 0.02) = 0.000% HN GLU- 98 - QD PHE 16 27.52 +/- 1.63 0.000% * 0.2794% (0.22 0.02 0.02) = 0.000% HN ARG+ 110 - QD PHE 16 44.75 +/-10.23 0.000% * 0.3873% (0.30 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 130.8: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 99.974% * 98.6235% (1.00 3.89 130.77) = 100.000% kept HE1 HIS 80 - QE PHE 16 9.85 +/- 1.47 0.024% * 0.2276% (0.45 0.02 0.02) = 0.000% QE PHE 91 - QE PHE 16 15.79 +/- 1.11 0.001% * 0.4553% (0.90 0.02 0.02) = 0.000% HN MET 46 - QE PHE 16 15.45 +/- 1.11 0.001% * 0.1905% (0.38 0.02 0.02) = 0.000% HN ASP- 63 - QE PHE 16 21.18 +/- 1.05 0.000% * 0.5031% (0.99 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.75, residual support = 177.4: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 5.75 177.40) = 100.000% kept Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.75, residual support = 177.4: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 99.983% * 99.4704% (0.99 5.75 177.40) = 100.000% kept QD TYR 77 - QE TYR 22 9.70 +/- 0.30 0.016% * 0.3459% (0.99 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 22 15.36 +/- 0.59 0.001% * 0.1836% (0.53 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 8.23, residual support = 177.4: HN TYR 22 - QD TYR 22 3.24 +/- 0.25 99.992% * 99.2987% (0.31 8.23 177.40) = 100.000% kept HN GLU- 94 - QD TYR 22 15.94 +/- 0.48 0.008% * 0.7013% (0.90 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 3.97, residual support = 160.0: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 99.610% * 99.8868% (0.97 3.97 160.00) = 100.000% kept HD2 HIS 80 - QD PHE 51 5.75 +/- 0.48 0.390% * 0.1132% (0.22 0.02 22.75) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.97, residual support = 160.0: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.997% * 99.5796% (0.83 3.97 160.00) = 100.000% kept QD TYR 5 - QE PHE 51 13.00 +/- 0.33 0.003% * 0.4204% (0.70 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 7.41, residual support = 160.0: HN PHE 51 - QD PHE 51 3.01 +/- 0.20 100.000% *100.0000% (0.17 7.41 160.00) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.555, support = 5.51, residual support = 21.7: HN GLN 56 - QD PHE 51 3.45 +/- 0.18 90.501% * 97.8572% (0.55 5.51 21.68) = 99.985% kept HN ASP- 55 - QD PHE 51 5.05 +/- 0.23 9.408% * 0.1396% (0.22 0.02 5.56) = 0.015% HN LEU 28 - QD PHE 51 13.77 +/- 0.32 0.024% * 0.4553% (0.71 0.02 0.02) = 0.000% HN VAL 39 - QD PHE 51 14.16 +/- 0.31 0.020% * 0.5020% (0.78 0.02 0.02) = 0.000% HN ASP- 83 - QD PHE 51 12.33 +/- 0.39 0.046% * 0.0967% (0.15 0.02 0.02) = 0.000% HN MET 102 - QD PHE 51 29.97 +/- 2.50 0.000% * 0.5623% (0.88 0.02 0.02) = 0.000% HN SER 103 - QD PHE 51 32.27 +/- 2.91 0.000% * 0.1935% (0.30 0.02 0.02) = 0.000% HN GLU- 101 - QD PHE 51 28.44 +/- 2.14 0.000% * 0.0967% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - QD PHE 51 51.24 +/- 9.30 0.000% * 0.0967% (0.15 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 79.0: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 99.991% * 99.7647% (0.95 3.69 79.04) = 100.000% kept HE22 GLN 56 - QD TYR 77 11.13 +/- 0.96 0.009% * 0.2353% (0.41 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.69, residual support = 79.0: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 99.990% * 99.3193% (0.98 3.69 79.04) = 100.000% kept QD TYR 22 - QE TYR 77 10.48 +/- 0.27 0.010% * 0.4931% (0.89 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 77 19.18 +/- 1.10 0.000% * 0.1876% (0.34 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.38, support = 4.35, residual support = 51.3: HN TYR 77 - QE TYR 77 5.05 +/- 0.09 43.199% * 64.9042% (0.45 4.65 79.04) = 60.294% kept HN ASP- 75 - QE TYR 77 4.86 +/- 0.32 54.603% * 33.8108% (0.28 3.90 9.12) = 39.701% kept HE21 GLN 56 - QE TYR 77 9.17 +/- 1.45 2.170% * 0.1091% (0.17 0.02 0.02) = 0.005% HN PHE 16 - QE TYR 77 18.95 +/- 0.93 0.016% * 0.5586% (0.89 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 77 19.96 +/- 0.52 0.012% * 0.6174% (0.99 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 3.87, residual support = 14.3: HN GLY 53 - QE TYR 77 3.45 +/- 0.08 99.998% * 99.5463% (0.87 3.87 14.31) = 100.000% kept HN VAL 97 - QE TYR 77 20.97 +/- 1.24 0.002% * 0.4537% (0.76 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.434, support = 5.61, residual support = 73.1: HN TYR 77 - QD TYR 77 2.98 +/- 0.16 76.004% * 76.4464% (0.45 5.87 79.04) = 91.573% kept HN ASP- 75 - QD TYR 77 3.66 +/- 0.38 23.917% * 22.3549% (0.28 2.77 9.12) = 8.427% kept HE21 GLN 56 - QD TYR 77 10.03 +/- 1.11 0.076% * 0.1018% (0.18 0.02 0.02) = 0.000% HN PHE 16 - QD TYR 77 17.06 +/- 0.88 0.002% * 0.5211% (0.90 0.02 0.02) = 0.000% HD21 ASN 88 - QD TYR 77 18.65 +/- 0.48 0.001% * 0.5759% (0.99 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.92, residual support = 37.1: HN ARG+ 78 - QD TYR 77 2.89 +/- 0.18 99.972% * 99.4225% (0.61 4.92 37.05) = 100.000% kept HN THR 62 - QD TYR 77 11.43 +/- 0.33 0.028% * 0.5775% (0.87 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 3.1, residual support = 99.3: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 94.899% * 99.1802% (0.61 3.10 99.30) = 99.984% kept QE PHE 91 - HD2 HIS 80 7.40 +/- 0.74 4.195% * 0.2201% (0.21 0.02 0.02) = 0.010% HN THR 14 - HD2 HIS 80 9.65 +/- 0.90 0.905% * 0.5997% (0.57 0.02 0.02) = 0.006% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.186, support = 0.02, residual support = 0.691: HN ALA 13 - HE1 HIS 80 5.27 +/- 0.35 98.234% * 4.2351% (0.14 0.02 0.02) = 91.634% kept HN LEU 50 - HE1 HIS 80 10.55 +/- 0.35 1.699% * 21.9787% (0.72 0.02 8.18) = 8.225% kept HN GLU- 98 - HE1 HIS 80 25.35 +/- 2.41 0.010% * 24.6163% (0.80 0.02 0.02) = 0.052% HN SER 95 - HE1 HIS 80 19.56 +/- 1.34 0.044% * 4.8070% (0.16 0.02 0.02) = 0.047% HN VAL 4 - HE1 HIS 80 24.32 +/- 0.39 0.011% * 15.5399% (0.51 0.02 0.02) = 0.037% HN ARG+ 110 - HE1 HIS 80 50.10 +/- 9.98 0.001% * 21.9787% (0.72 0.02 0.02) = 0.003% HN ASP- 104 - HE1 HIS 80 36.30 +/- 5.25 0.001% * 6.8442% (0.22 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 16 structures by 0.66 A, eliminated. Peak unassigned. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 100.000% * 96.5666% (0.99 1.00 7.52) = 100.000% kept HN MET 26 - HH2 TRP 117 63.84 +/-13.33 0.000% * 1.4892% (0.76 0.02 0.02) = 0.000% HE21 GLN 49 - HH2 TRP 117 72.29 +/-12.88 0.000% * 1.9443% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.0, residual support = 7.52: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 98.469% * 97.7448% (0.97 1.00 7.52) = 99.991% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 1.531% * 0.5632% (0.28 0.02 7.52) = 0.009% QD PHE 91 - HZ2 TRP 117 61.22 +/-11.15 0.000% * 1.6920% (0.84 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.803, support = 1.69, residual support = 56.0: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 80.9420% (0.95 1.60 51.74) = 81.695% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 18.1360% (0.16 2.08 75.03) = 18.305% kept T QE TYR 107 - QD TYR 100 17.85 +/- 2.82 0.000% * 0.6499% (0.61 0.02 0.02) = 0.000% T QE TYR 100 - QD TYR 107 17.77 +/- 3.12 0.000% * 0.2721% (0.25 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 1.67, residual support = 55.0: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.999% * 84.0031% (1.00 1.60 51.74) = 85.798% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.999% * 13.9049% (0.13 2.08 75.03) = 14.202% kept HD22 ASN 29 - QE TYR 100 14.45 +/- 2.99 0.002% * 0.9455% (0.90 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.85 +/- 2.82 0.000% * 0.4324% (0.41 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 17.77 +/- 3.12 0.000% * 0.3254% (0.31 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 28.92 +/- 4.80 0.000% * 0.3887% (0.37 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 2.05, residual support = 73.7: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 93.9175% (0.97 2.08 75.03) = 94.392% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 5.5797% (0.07 1.60 51.74) = 5.608% kept T QE TYR 100 - QD TYR 107 17.77 +/- 3.12 0.000% * 0.2603% (0.28 0.02 0.02) = 0.000% T QE TYR 107 - QD TYR 100 17.85 +/- 2.82 0.000% * 0.2425% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 2.04, residual support = 73.1: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.999% * 90.7349% (1.00 2.08 75.03) = 91.929% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.999% * 7.9663% (0.11 1.60 51.74) = 8.071% kept HD22 ASN 29 - QE TYR 100 14.45 +/- 2.99 0.002% * 0.2031% (0.23 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 17.77 +/- 3.12 0.000% * 0.3588% (0.41 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.85 +/- 2.82 0.000% * 0.2427% (0.28 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 28.92 +/- 4.80 0.000% * 0.4942% (0.57 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 3.3, residual support = 57.2: T HA ALA 24 - QE TYR 5 3.05 +/- 0.25 99.984% * 97.3379% (0.22 3.30 57.15) = 100.000% kept HA LYS+ 32 - QE TYR 5 13.49 +/- 0.41 0.015% * 1.9250% (0.73 0.02 0.02) = 0.000% HD3 PRO 17 - QE TYR 5 20.63 +/- 0.76 0.001% * 0.7371% (0.28 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.15, residual support = 23.7: T HA ARG+ 74 - QE TYR 5 2.87 +/- 0.29 100.000% *100.0000% (0.45 5.15 23.65) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.12, residual support = 122.8: HB2 TYR 5 - QE TYR 5 4.57 +/- 0.01 98.501% * 97.4150% (0.49 3.12 122.86) = 99.990% kept HB2 ASP- 6 - QE TYR 5 9.22 +/- 0.16 1.474% * 0.6251% (0.49 0.02 48.62) = 0.010% HG2 GLU- 36 - QE TYR 5 19.96 +/- 0.42 0.014% * 1.2843% (1.00 0.02 0.02) = 0.000% QB ASN 88 - QE TYR 5 21.36 +/- 1.16 0.010% * 0.6757% (0.53 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 4.78, residual support = 65.4: HB3 ASP- 75 - QE TYR 5 3.91 +/- 0.30 96.665% * 94.8227% (0.38 4.79 65.40) = 99.971% kept HB3 ASP- 70 - QE TYR 5 7.50 +/- 0.23 2.129% * 0.8455% (0.80 0.02 1.50) = 0.020% HB3 ASP- 6 - QE TYR 5 8.43 +/- 0.30 1.024% * 0.6831% (0.65 0.02 48.62) = 0.008% QB ASN 29 - QE TYR 5 12.74 +/- 0.41 0.091% * 0.7668% (0.73 0.02 0.02) = 0.001% HE3 LYS+ 32 - QE TYR 5 15.64 +/- 0.50 0.026% * 0.7668% (0.73 0.02 0.02) = 0.000% QE LYS+ 99 - QE TYR 5 21.38 +/- 3.82 0.018% * 0.7253% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - QE TYR 5 15.07 +/- 0.20 0.032% * 0.2351% (0.22 0.02 0.02) = 0.000% QB MET 102 - QE TYR 5 24.17 +/- 4.64 0.006% * 0.8070% (0.76 0.02 0.02) = 0.000% HB3 ASP- 93 - QE TYR 5 18.81 +/- 1.05 0.009% * 0.1849% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - QE TYR 5 29.20 +/- 5.53 0.001% * 0.1629% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 100 (2.21, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.251, support = 4.54, residual support = 56.6: T HB2 LEU 68 - QE TYR 5 3.24 +/- 0.38 64.552% * 39.5688% (0.22 5.23 66.35) = 78.834% kept HG2 GLU- 3 - QE TYR 5 3.89 +/- 0.86 30.515% * 16.5183% (0.38 1.29 3.94) = 15.557% kept HG LEU 68 - QE TYR 5 5.15 +/- 0.21 4.431% * 40.9768% (0.31 3.90 66.35) = 5.604% kept HG2 PRO 23 - QE TYR 5 9.18 +/- 0.13 0.144% * 0.6563% (0.97 0.02 6.62) = 0.003% HB2 MET 26 - QE TYR 5 8.11 +/- 0.62 0.334% * 0.2099% (0.31 0.02 0.02) = 0.002% HG2 GLN 49 - QE TYR 5 15.37 +/- 0.34 0.006% * 0.5446% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - QE TYR 5 14.92 +/- 0.38 0.008% * 0.1514% (0.22 0.02 0.02) = 0.000% QG GLU- 94 - QE TYR 5 17.68 +/- 0.87 0.003% * 0.2796% (0.41 0.02 0.02) = 0.000% HG3 GLU- 36 - QE TYR 5 20.38 +/- 0.66 0.001% * 0.6099% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QE TYR 5 18.19 +/- 0.55 0.003% * 0.1696% (0.25 0.02 0.02) = 0.000% QG GLU- 89 - QE TYR 5 19.70 +/- 0.71 0.001% * 0.2099% (0.31 0.02 0.02) = 0.000% QG GLU- 101 - QE TYR 5 22.19 +/- 4.09 0.001% * 0.1049% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.90, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 1.72, residual support = 3.94: HG3 GLU- 3 - QE TYR 5 3.15 +/- 0.57 99.799% * 92.0296% (0.69 1.72 3.94) = 99.997% kept HB2 LYS+ 66 - QE TYR 5 10.11 +/- 0.60 0.141% * 1.4416% (0.92 0.02 0.02) = 0.002% HB3 LYS+ 33 - QE TYR 5 15.13 +/- 0.35 0.013% * 1.5617% (1.00 0.02 0.02) = 0.000% QB GLU- 94 - QE TYR 5 16.32 +/- 0.95 0.009% * 1.3044% (0.84 0.02 0.02) = 0.000% HB3 GLN 56 - QE TYR 5 15.88 +/- 0.45 0.010% * 0.9472% (0.61 0.02 0.02) = 0.000% HB3 GLU- 19 - QE TYR 5 15.27 +/- 0.55 0.013% * 0.3090% (0.20 0.02 0.02) = 0.000% QB GLU- 98 - QE TYR 5 18.26 +/- 2.63 0.006% * 0.3477% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - QE TYR 5 19.19 +/- 0.73 0.003% * 0.6420% (0.41 0.02 0.02) = 0.000% QB GLU- 101 - QE TYR 5 22.43 +/- 4.08 0.002% * 0.8841% (0.57 0.02 0.02) = 0.000% HB VAL 39 - QE TYR 5 19.32 +/- 0.56 0.003% * 0.5327% (0.34 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.05, residual support = 35.0: HB VAL 73 - QE TYR 5 3.67 +/- 0.27 98.578% * 97.1337% (0.84 4.05 34.96) = 99.996% kept QD LYS+ 66 - QE TYR 5 7.83 +/- 0.32 1.147% * 0.2796% (0.49 0.02 0.02) = 0.003% HG2 LYS+ 34 - QE TYR 5 12.58 +/- 0.35 0.065% * 0.3252% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 5 11.29 +/- 0.26 0.123% * 0.1582% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE TYR 5 14.20 +/- 0.65 0.034% * 0.3716% (0.65 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 5 14.25 +/- 0.26 0.030% * 0.2575% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE TYR 5 17.87 +/- 0.73 0.008% * 0.4599% (0.80 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 5 20.38 +/- 0.39 0.004% * 0.4390% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 5 18.36 +/- 0.67 0.007% * 0.2156% (0.38 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 5 20.04 +/- 1.55 0.005% * 0.1432% (0.25 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 5 58.04 +/-11.01 0.000% * 0.0886% (0.15 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 5 61.11 +/-11.46 0.000% * 0.1279% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.397, support = 4.92, residual support = 59.6: T HB3 LEU 68 - QE TYR 5 2.93 +/- 0.23 89.905% * 35.5560% (0.31 5.23 66.35) = 84.191% kept HG2 ARG+ 74 - QE TYR 5 4.82 +/- 0.80 9.532% * 62.9680% (0.87 3.29 23.65) = 15.807% kept QG2 THR 2 - QE TYR 5 7.17 +/- 0.58 0.539% * 0.0872% (0.20 0.02 0.02) = 0.001% QG2 THR 10 - QE TYR 5 14.63 +/- 0.28 0.006% * 0.3560% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - QE TYR 5 13.32 +/- 0.47 0.012% * 0.1361% (0.31 0.02 0.02) = 0.000% HB3 LEU 57 - QE TYR 5 16.73 +/- 0.22 0.003% * 0.2852% (0.65 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 5 17.57 +/- 1.05 0.002% * 0.0981% (0.22 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 19.58 +/- 0.46 0.001% * 0.0680% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 5 37.12 +/- 8.23 0.000% * 0.3682% (0.84 0.02 0.02) = 0.000% QG LYS+ 118 - QE TYR 5 55.64 +/-10.77 0.000% * 0.0772% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.88, 6.44, 118.50 ppm): 7 chemical-shift based assignments, quality = 0.353, support = 4.91, residual support = 63.8: T QD1 LEU 68 - QE TYR 5 4.23 +/- 0.08 77.236% * 46.3388% (0.25 5.57 66.35) = 82.271% kept T QD1 LEU 7 - QE TYR 5 5.56 +/- 0.09 14.959% * 51.3447% (0.84 1.84 52.07) = 17.656% kept QD1 LEU 50 - QE TYR 5 6.27 +/- 0.30 7.670% * 0.4049% (0.61 0.02 0.02) = 0.071% QG2 THR 10 - QE TYR 5 14.63 +/- 0.28 0.045% * 0.5408% (0.81 0.02 0.02) = 0.001% QG2 VAL 38 - QE TYR 5 14.70 +/- 0.39 0.044% * 0.5102% (0.76 0.02 0.02) = 0.001% QD2 LEU 37 - QE TYR 5 14.70 +/- 0.60 0.045% * 0.2061% (0.31 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 5 43.00 +/- 8.50 0.000% * 0.6544% (0.98 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.769, support = 0.0197, residual support = 0.0197: QD1 LEU 31 - QE TYR 5 8.64 +/- 0.68 80.374% * 43.2452% (0.80 0.02 0.02) = 86.311% kept QD1 ILE 48 - QE TYR 5 11.71 +/- 0.35 13.872% * 34.9372% (0.65 0.02 0.02) = 12.035% kept QG2 THR 10 - QE TYR 5 14.63 +/- 0.28 3.624% * 13.4846% (0.25 0.02 0.02) = 1.213% QG1 VAL 82 - QE TYR 5 15.99 +/- 0.34 2.131% * 8.3330% (0.15 0.02 0.02) = 0.441% Distance limit 3.78 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.5, residual support = 130.8: HA PHE 16 - QD PHE 16 3.70 +/- 0.08 99.450% * 99.9050% (0.75 8.50 130.77) = 99.999% kept HA GLU- 8 - QD PHE 16 8.88 +/- 0.37 0.550% * 0.0950% (0.30 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 5.3, residual support = 121.3: HA PRO 17 - QD PHE 16 3.98 +/- 0.31 46.338% * 55.7327% (0.71 5.77 148.85) = 75.546% kept HA ASP- 15 - QD PHE 16 5.17 +/- 0.63 14.892% * 35.5985% (0.55 4.72 52.60) = 15.508% kept HA MET 18 - QD PHE 16 4.12 +/- 0.40 38.757% * 7.8910% (0.24 2.38 7.73) = 8.946% kept HA ARG+ 47 - QD PHE 16 16.03 +/- 0.59 0.010% * 0.2639% (0.97 0.02 0.02) = 0.000% HA LEU 61 - QD PHE 16 20.75 +/- 0.57 0.002% * 0.2570% (0.95 0.02 0.02) = 0.000% HA SER 67 - QD PHE 16 22.96 +/- 0.34 0.001% * 0.2570% (0.95 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.21, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.652, support = 0.0186, residual support = 0.0186: HA1 GLY 76 - QD PHE 16 15.37 +/- 0.56 46.439% * 10.6507% (0.71 0.02 0.02) = 48.934% kept HB THR 85 - QD PHE 16 17.41 +/- 1.60 23.888% * 10.6507% (0.71 0.02 0.02) = 25.171% kept HA THR 85 - QD PHE 16 18.52 +/- 0.95 15.044% * 6.5759% (0.44 0.02 0.02) = 9.787% kept HA LYS+ 92 - QD PHE 16 22.70 +/- 0.83 4.420% * 14.3770% (0.96 0.02 0.02) = 6.287% kept HA THR 2 - QD PHE 16 24.84 +/- 0.35 2.534% * 11.2092% (0.75 0.02 0.02) = 2.810% kept HB THR 2 - QD PHE 16 26.58 +/- 0.87 1.719% * 14.3770% (0.96 0.02 0.02) = 2.445% HA GLU- 3 - QD PHE 16 23.38 +/- 0.24 3.659% * 6.5759% (0.44 0.02 0.02) = 2.380% HA LYS+ 99 - QD PHE 16 28.82 +/- 2.58 1.263% * 14.3770% (0.96 0.02 0.02) = 1.796% HA GLU- 101 - QD PHE 16 30.81 +/- 3.00 0.863% * 2.9027% (0.19 0.02 0.02) = 0.248% HA ALA 116 - QD PHE 16 58.16 +/-13.50 0.172% * 8.3040% (0.55 0.02 0.02) = 0.141% Distance limit 5.10 A violated in 20 structures by 8.53 A, eliminated. Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.71, residual support = 148.8: T HD3 PRO 17 - QD PHE 16 4.71 +/- 0.09 99.828% * 99.4875% (0.88 7.71 148.85) = 100.000% kept HA LYS+ 32 - QD PHE 16 13.94 +/- 0.61 0.159% * 0.2722% (0.93 0.02 0.02) = 0.000% HA ALA 24 - QD PHE 16 20.76 +/- 0.30 0.014% * 0.2403% (0.82 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.01 A, kept. Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.634, support = 7.71, residual support = 148.8: T HD2 PRO 17 - QD PHE 16 4.08 +/- 0.20 97.595% * 97.7215% (0.63 7.71 148.85) = 99.992% kept HA VAL 39 - QD PHE 16 8.33 +/- 0.82 2.212% * 0.3273% (0.82 0.02 0.02) = 0.008% HB THR 41 - QD PHE 16 12.44 +/- 1.01 0.153% * 0.3514% (0.88 0.02 0.02) = 0.001% HB3 SER 45 - QD PHE 16 17.71 +/- 0.98 0.017% * 0.1757% (0.44 0.02 0.02) = 0.000% QB SER 95 - QD PHE 16 20.84 +/- 0.52 0.006% * 0.3514% (0.88 0.02 0.02) = 0.000% HA LEU 68 - QD PHE 16 20.41 +/- 0.37 0.007% * 0.1757% (0.44 0.02 0.02) = 0.000% HA1 GLY 64 - QD PHE 16 21.28 +/- 0.52 0.005% * 0.1470% (0.37 0.02 0.02) = 0.000% HB3 SER 67 - QD PHE 16 24.05 +/- 0.33 0.002% * 0.2218% (0.55 0.02 0.02) = 0.000% QB SER 103 - QD PHE 16 30.28 +/- 3.71 0.001% * 0.2218% (0.55 0.02 0.02) = 0.000% HA1 GLY 108 - QD PHE 16 42.12 +/- 9.00 0.000% * 0.2535% (0.63 0.02 0.02) = 0.000% QB SER 113 - QD PHE 16 45.69 +/-11.49 0.001% * 0.0530% (0.13 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.56, residual support = 130.8: O T HB2 PHE 16 - QD PHE 16 2.55 +/- 0.07 99.999% * 99.6960% (0.44 6.56 130.77) = 100.000% kept HB2 TYR 22 - QD PHE 16 16.66 +/- 0.24 0.001% * 0.3040% (0.44 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.94, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 6.56, residual support = 130.8: O T HB3 PHE 16 - QD PHE 16 2.33 +/- 0.11 99.994% * 94.8054% (0.33 6.56 130.77) = 100.000% kept HB2 PHE 51 - QD PHE 16 13.30 +/- 0.67 0.003% * 0.8179% (0.95 0.02 0.02) = 0.000% HB2 ASP- 55 - QD PHE 16 15.30 +/- 1.00 0.001% * 0.5822% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD PHE 16 18.76 +/- 1.12 0.000% * 0.8400% (0.97 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 16 18.51 +/- 0.47 0.000% * 0.6787% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD PHE 16 21.48 +/- 0.82 0.000% * 0.8400% (0.97 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 19.58 +/- 0.79 0.000% * 0.2113% (0.24 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 23.16 +/- 0.48 0.000% * 0.2113% (0.24 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 25.49 +/- 0.44 0.000% * 0.2113% (0.24 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 16 40.89 +/- 8.23 0.000% * 0.8017% (0.93 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 3.11, residual support = 7.73: QG MET 18 - QD PHE 16 3.28 +/- 0.75 99.781% * 96.4441% (0.78 3.11 7.73) = 99.999% kept HB3 HIS 80 - QD PHE 16 10.85 +/- 0.74 0.180% * 0.6711% (0.85 0.02 0.02) = 0.001% HB3 ASP- 6 - QD PHE 16 15.03 +/- 0.41 0.019% * 0.3181% (0.40 0.02 0.02) = 0.000% HB3 TYR 5 - QD PHE 16 17.62 +/- 0.25 0.008% * 0.7668% (0.97 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 16 19.32 +/- 0.43 0.004% * 0.5314% (0.67 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 16 21.72 +/- 1.32 0.002% * 0.7142% (0.90 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 16 18.94 +/- 0.56 0.005% * 0.2639% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 16 26.72 +/- 3.41 0.001% * 0.2904% (0.37 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.41, residual support = 52.6: T QB ASP- 15 - QD PHE 16 3.83 +/- 0.35 99.978% * 99.0167% (0.88 4.41 52.60) = 100.000% kept HB3 ASP- 54 - QD PHE 16 20.08 +/- 0.94 0.006% * 0.3437% (0.67 0.02 0.02) = 0.000% T HB3 ASP- 90 - QD PHE 16 20.38 +/- 0.98 0.006% * 0.2632% (0.52 0.02 0.02) = 0.000% HB3 ASP- 30 - QD PHE 16 19.08 +/- 0.55 0.008% * 0.1707% (0.33 0.02 0.02) = 0.000% HB3 ASP- 63 - QD PHE 16 22.76 +/- 0.60 0.003% * 0.2057% (0.40 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 1.63, residual support = 7.73: QB MET 18 - QD PHE 16 4.04 +/- 0.28 93.466% * 91.7521% (0.96 1.63 7.73) = 99.981% kept HB ILE 9 - QD PHE 16 6.54 +/- 0.42 6.171% * 0.2277% (0.19 0.02 0.02) = 0.016% HB ILE 79 - QD PHE 16 11.83 +/- 0.53 0.156% * 1.0319% (0.88 0.02 0.02) = 0.002% T HG3 MET 46 - QD PHE 16 13.25 +/- 0.72 0.084% * 0.4318% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD PHE 16 13.55 +/- 0.62 0.072% * 0.3551% (0.30 0.02 0.02) = 0.000% HG3 GLN 49 - QD PHE 16 16.30 +/- 0.75 0.023% * 0.9981% (0.85 0.02 0.02) = 0.000% HG3 GLU- 60 - QD PHE 16 18.57 +/- 0.72 0.011% * 0.6514% (0.55 0.02 0.02) = 0.000% QG MET 96 - QD PHE 16 23.25 +/- 2.25 0.003% * 1.1278% (0.96 0.02 0.02) = 0.000% QB LYS+ 99 - QD PHE 16 25.86 +/- 2.78 0.002% * 1.0319% (0.88 0.02 0.02) = 0.000% HB2 GLN 56 - QD PHE 16 18.63 +/- 0.95 0.011% * 0.1557% (0.13 0.02 0.02) = 0.000% HB VAL 97 - QD PHE 16 27.34 +/- 1.98 0.001% * 1.1480% (0.98 0.02 0.02) = 0.000% HB VAL 114 - QD PHE 16 53.35 +/-12.32 0.000% * 1.0884% (0.93 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.91, 7.27, 132.58 ppm): 7 chemical-shift based assignments, quality = 0.795, support = 0.0962, residual support = 0.0199: QG1 VAL 39 - QD PHE 16 8.37 +/- 1.14 6.280% * 68.0210% (0.90 0.19 0.02) = 45.384% kept QG2 VAL 38 - QD PHE 16 5.53 +/- 0.62 58.958% * 4.7528% (0.59 0.02 0.02) = 29.769% kept QG2 THR 10 - QD PHE 16 6.28 +/- 1.11 33.518% * 6.8271% (0.85 0.02 0.02) = 24.310% kept QD1 LEU 37 - QD PHE 16 10.96 +/- 0.89 1.055% * 3.5132% (0.44 0.02 0.02) = 0.394% QG1 VAL 73 - QD PHE 16 14.89 +/- 0.36 0.171% * 7.2337% (0.90 0.02 0.02) = 0.131% QG1 VAL 97 - QD PHE 16 23.16 +/- 2.05 0.014% * 7.2337% (0.90 0.02 0.02) = 0.011% QG1 VAL 114 - QD PHE 16 44.89 +/-10.18 0.003% * 2.4186% (0.30 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 4 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 3.47, residual support = 21.0: QG2 THR 14 - QD PHE 16 3.91 +/- 0.52 88.653% * 95.2337% (0.48 3.47 21.06) = 99.877% kept QG2 THR 10 - QD PHE 16 6.28 +/- 1.11 10.806% * 0.9320% (0.81 0.02 0.02) = 0.119% HG3 ARG+ 78 - QD PHE 16 10.61 +/- 0.83 0.296% * 0.6833% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 20 - QD PHE 16 11.02 +/- 0.23 0.212% * 0.3477% (0.30 0.02 0.02) = 0.001% HB3 LEU 57 - QD PHE 16 16.58 +/- 0.89 0.018% * 0.3843% (0.33 0.02 0.02) = 0.000% HB3 LEU 68 - QD PHE 16 19.63 +/- 0.54 0.007% * 0.6833% (0.59 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD PHE 16 22.01 +/- 0.58 0.003% * 0.6378% (0.55 0.02 0.02) = 0.000% QG2 THR 2 - QD PHE 16 21.46 +/- 1.34 0.004% * 0.5051% (0.44 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 16 39.14 +/- 9.76 0.001% * 0.5927% (0.52 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 0.0198, residual support = 0.0198: T HA VAL 39 - QE PHE 16 6.73 +/- 1.07 38.008% * 11.5934% (0.87 0.02 0.02) = 51.502% kept T HA VAL 38 - QE PHE 16 6.22 +/- 0.90 59.099% * 6.5056% (0.49 0.02 0.02) = 44.937% kept T HB THR 41 - QE PHE 16 10.86 +/- 1.21 2.166% * 10.7021% (0.80 0.02 0.02) = 2.709% kept HA LYS+ 33 - QE PHE 16 14.53 +/- 1.00 0.386% * 7.5668% (0.57 0.02 0.02) = 0.341% T HB3 SER 45 - QE PHE 16 16.43 +/- 1.33 0.185% * 13.2470% (0.99 0.02 0.02) = 0.286% HA LEU 68 - QE PHE 16 20.21 +/- 0.65 0.060% * 13.2470% (0.99 0.02 0.02) = 0.093% QB SER 95 - QE PHE 16 20.08 +/- 0.61 0.065% * 10.7021% (0.80 0.02 0.02) = 0.082% HB3 SER 67 - QE PHE 16 23.71 +/- 0.41 0.024% * 13.3356% (1.00 0.02 0.02) = 0.037% HA1 GLY 108 - QE PHE 16 40.49 +/- 8.93 0.008% * 13.1006% (0.98 0.02 0.02) = 0.012% Distance limit 5.37 A violated in 11 structures by 0.52 A, eliminated. Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 7.73: QG MET 18 - QE PHE 16 2.93 +/- 0.69 99.900% * 93.2675% (1.00 0.75 7.73) = 99.999% kept HB3 HIS 80 - QE PHE 16 11.36 +/- 1.08 0.082% * 1.3114% (0.53 0.02 0.02) = 0.001% HB3 TYR 5 - QE PHE 16 17.70 +/- 0.39 0.004% * 1.9050% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - QE PHE 16 18.07 +/- 1.29 0.004% * 0.7694% (0.31 0.02 0.02) = 0.000% HB3 ASP- 6 - QE PHE 16 15.73 +/- 0.51 0.007% * 0.3846% (0.15 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 16 20.78 +/- 1.57 0.002% * 1.5119% (0.61 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 16 19.87 +/- 0.58 0.002% * 0.8503% (0.34 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.96, residual support = 177.4: T HA TYR 22 - QD TYR 22 2.74 +/- 0.16 100.000% *100.0000% (0.28 6.96 177.40) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 6.34, residual support = 104.6: T HD2 PRO 23 - QD TYR 22 3.45 +/- 0.12 99.690% * 97.0644% (0.34 6.34 104.61) = 99.998% kept HA1 GLY 25 - QD TYR 22 9.22 +/- 0.12 0.279% * 0.5084% (0.57 0.02 0.02) = 0.001% HA1 GLY 40 - QD TYR 22 14.95 +/- 0.43 0.015% * 0.7501% (0.84 0.02 0.02) = 0.000% HB2 SER 45 - QD TYR 22 16.41 +/- 0.31 0.009% * 0.7790% (0.87 0.02 0.02) = 0.000% HB THR 106 - QD TYR 22 30.46 +/- 7.14 0.007% * 0.8980% (1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 0.0199, residual support = 0.0199: HA LEU 28 - QD TYR 22 6.87 +/- 0.27 93.975% * 28.8647% (0.90 0.02 0.02) = 93.974% kept HA GLU- 36 - QD TYR 22 11.04 +/- 0.20 5.567% * 29.7107% (0.92 0.02 0.02) = 5.730% kept QA GLY 87 - QD TYR 22 19.55 +/- 0.53 0.181% * 30.4459% (0.95 0.02 0.02) = 0.191% QA GLY 86 - QD TYR 22 18.20 +/- 0.51 0.277% * 10.9786% (0.34 0.02 0.02) = 0.105% Distance limit 4.16 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 177.4: O T HB2 TYR 22 - QD TYR 22 2.53 +/- 0.07 100.000% * 99.9308% (0.80 6.31 177.40) = 100.000% kept QB TRP 117 - QD TYR 22 49.83 +/- 9.29 0.000% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 5.82, residual support = 177.4: HA TYR 22 - QE TYR 22 4.67 +/- 0.05 100.000% *100.0000% (0.28 5.82 177.40) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 22 11.07 +/- 0.29 81.506% * 73.4973% (0.95 0.02 0.02) = 92.437% kept HA ASN 12 - QE TYR 22 14.19 +/- 0.38 18.494% * 26.5027% (0.34 0.02 0.02) = 7.563% kept Distance limit 5.03 A violated in 20 structures by 5.66 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.871, support = 5.01, residual support = 49.4: HA LYS+ 20 - QE TYR 22 4.69 +/- 0.15 93.110% * 54.5892% (0.87 5.05 47.81) = 97.245% kept HA PRO 23 - QE TYR 22 8.22 +/- 0.03 3.254% * 44.1528% (1.00 3.55 104.61) = 2.749% kept HB THR 11 - QE TYR 22 10.40 +/- 0.32 0.826% * 0.1711% (0.69 0.02 0.02) = 0.003% HB THR 10 - QE TYR 22 8.82 +/- 0.40 2.256% * 0.0436% (0.18 0.02 0.02) = 0.002% HA THR 41 - QE TYR 22 13.96 +/- 0.31 0.136% * 0.2468% (0.99 0.02 0.02) = 0.001% HA SER 45 - QE TYR 22 14.50 +/- 0.30 0.109% * 0.2080% (0.84 0.02 0.02) = 0.000% HA ASP- 93 - QE TYR 22 15.68 +/- 0.43 0.068% * 0.1310% (0.53 0.02 0.02) = 0.000% HA MET 96 - QE TYR 22 16.20 +/- 1.88 0.075% * 0.1024% (0.41 0.02 0.02) = 0.000% HA PHE 91 - QE TYR 22 17.77 +/- 1.29 0.036% * 0.1994% (0.80 0.02 0.02) = 0.000% HA THR 14 - QE TYR 22 14.65 +/- 0.35 0.104% * 0.0621% (0.25 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 22 20.07 +/- 3.04 0.027% * 0.0935% (0.38 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.73, residual support = 59.6: HA LYS+ 34 - QE TYR 22 4.53 +/- 0.19 99.470% * 97.7512% (0.45 5.73 59.57) = 99.998% kept HA1 GLY 25 - QE TYR 22 11.25 +/- 0.13 0.436% * 0.4003% (0.53 0.02 0.02) = 0.002% HB2 SER 45 - QE TYR 22 14.82 +/- 0.33 0.084% * 0.1897% (0.25 0.02 0.02) = 0.000% HA THR 106 - QE TYR 22 30.39 +/- 6.31 0.010% * 0.7541% (0.99 0.02 0.02) = 0.000% HA LYS+ 120 - QE TYR 22 63.01 +/-11.02 0.000% * 0.7541% (0.99 0.02 0.02) = 0.000% HA LYS+ 119 - QE TYR 22 60.38 +/-10.47 0.000% * 0.1506% (0.20 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 177.4: HB2 TYR 22 - QE TYR 22 4.53 +/- 0.02 100.000% * 99.9160% (0.80 5.20 177.40) = 100.000% kept QB TRP 117 - QE TYR 22 49.67 +/- 9.19 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 177.4: O T HB3 TYR 22 - QD TYR 22 2.34 +/- 0.04 99.974% * 99.0891% (0.80 6.31 177.40) = 100.000% kept HG2 GLU- 19 - QD TYR 22 9.84 +/- 0.28 0.018% * 0.3885% (0.99 0.02 0.02) = 0.000% HB2 GLN 49 - QD TYR 22 11.70 +/- 0.27 0.006% * 0.2377% (0.61 0.02 0.02) = 0.000% HB VAL 84 - QD TYR 22 16.99 +/- 0.72 0.001% * 0.2846% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.681, support = 0.673, residual support = 24.4: HB3 LYS+ 34 - QD TYR 22 4.86 +/- 0.32 23.480% * 32.7431% (0.84 0.75 59.57) = 40.395% kept HB3 MET 26 - QD TYR 22 4.27 +/- 0.23 49.377% * 12.0992% (0.31 0.75 0.19) = 31.390% kept HB ILE 79 - QD TYR 22 4.86 +/- 0.25 22.992% * 21.0876% (0.90 0.45 0.11) = 25.475% kept HB ILE 9 - QD TYR 22 7.52 +/- 0.57 1.883% * 26.9249% (0.69 0.75 7.72) = 2.664% kept QB MET 18 - QD TYR 22 8.10 +/- 0.20 1.048% * 0.7989% (0.76 0.02 0.02) = 0.044% HB2 GLU- 19 - QD TYR 22 8.27 +/- 0.31 0.934% * 0.4298% (0.41 0.02 0.02) = 0.021% HG3 MET 46 - QD TYR 22 12.48 +/- 0.71 0.084% * 0.9375% (0.90 0.02 0.02) = 0.004% HG3 GLU- 60 - QD TYR 22 13.32 +/- 0.50 0.053% * 1.0361% (0.99 0.02 0.02) = 0.003% QG MET 96 - QD TYR 22 14.73 +/- 1.92 0.041% * 0.5500% (0.53 0.02 0.02) = 0.001% QB LYS+ 99 - QD TYR 22 17.08 +/- 2.67 0.022% * 0.9375% (0.90 0.02 0.02) = 0.001% HG3 GLN 49 - QD TYR 22 13.32 +/- 0.29 0.052% * 0.3566% (0.34 0.02 0.02) = 0.001% QG MET 102 - QD TYR 22 21.17 +/- 3.99 0.020% * 0.5918% (0.57 0.02 0.02) = 0.001% HB VAL 97 - QD TYR 22 17.29 +/- 1.80 0.014% * 0.6340% (0.61 0.02 0.02) = 0.000% HB VAL 114 - QD TYR 22 47.56 +/- 9.36 0.000% * 0.8731% (0.84 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 132 (1.84, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.59, support = 0.0193, residual support = 3.72: HG LEU 35 - QD TYR 22 6.30 +/- 0.61 52.414% * 6.6630% (0.41 0.02 7.20) = 40.732% kept QB LYS+ 32 - QD TYR 22 7.85 +/- 0.27 13.643% * 13.5374% (0.84 0.02 0.02) = 21.541% kept HG2 LYS+ 32 - QD TYR 22 7.96 +/- 0.36 12.680% * 13.5374% (0.84 0.02 0.02) = 20.020% kept HB2 LEU 35 - QD TYR 22 7.98 +/- 0.58 13.853% * 6.6630% (0.41 0.02 7.20) = 10.766% kept T HB2 LEU 50 - QD TYR 22 10.96 +/- 0.36 1.904% * 14.9611% (0.92 0.02 0.02) = 3.322% kept HB VAL 82 - QD TYR 22 13.77 +/- 0.55 0.484% * 13.5374% (0.84 0.02 0.02) = 0.765% HB2 LYS+ 69 - QD TYR 22 10.86 +/- 0.33 1.989% * 3.2074% (0.20 0.02 0.02) = 0.744% HG3 PRO 17 - QD TYR 22 14.22 +/- 0.84 0.430% * 12.9777% (0.80 0.02 0.02) = 0.651% HB3 MET 46 - QD TYR 22 11.54 +/- 0.36 1.371% * 4.0413% (0.25 0.02 0.02) = 0.646% HB2 LYS+ 58 - QD TYR 22 12.95 +/- 0.40 0.689% * 7.2662% (0.45 0.02 0.02) = 0.584% QB GLU- 60 - QD TYR 22 13.46 +/- 0.35 0.542% * 3.6083% (0.22 0.02 0.02) = 0.228% Distance limit 4.08 A violated in 20 structures by 1.57 A, eliminated. Peak unassigned. Peak 133 (1.67, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.356, support = 4.67, residual support = 60.6: T HB2 LEU 7 - QD TYR 22 2.98 +/- 0.35 81.140% * 38.8952% (0.31 4.69 60.64) = 73.474% kept HG LEU 7 - QD TYR 22 3.86 +/- 0.51 18.855% * 60.4315% (0.49 4.62 60.64) = 26.526% kept QD LYS+ 99 - QD TYR 22 17.43 +/- 3.07 0.005% * 0.3691% (0.69 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 22 51.72 +/- 9.56 0.000% * 0.3042% (0.57 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.35, 6.93, 132.64 ppm): 12 chemical-shift based assignments, quality = 0.829, support = 3.04, residual support = 53.2: HB2 LYS+ 20 - QD TYR 22 4.67 +/- 0.30 40.542% * 51.3395% (1.00 3.00 47.81) = 54.706% kept HB3 LEU 7 - QD TYR 22 4.58 +/- 0.36 45.550% * 35.1606% (0.65 3.17 60.64) = 42.094% kept HG2 LYS+ 20 - QD TYR 22 5.81 +/- 0.22 10.514% * 11.5076% (0.34 1.97 47.81) = 3.180% kept HB3 LEU 35 - QD TYR 22 8.09 +/- 0.33 1.443% * 0.2621% (0.76 0.02 7.20) = 0.010% HB3 LEU 28 - QD TYR 22 9.00 +/- 0.51 0.792% * 0.3423% (1.00 0.02 0.02) = 0.007% HG LEU 28 - QD TYR 22 9.33 +/- 0.47 0.617% * 0.0764% (0.22 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 22 10.34 +/- 0.20 0.318% * 0.0992% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD TYR 22 12.48 +/- 0.33 0.104% * 0.2141% (0.62 0.02 0.02) = 0.001% HG3 ARG+ 47 - QD TYR 22 14.16 +/- 0.52 0.050% * 0.2975% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD TYR 22 13.44 +/- 0.45 0.068% * 0.1410% (0.41 0.02 0.02) = 0.000% QG LYS+ 109 - QD TYR 22 32.52 +/- 6.75 0.001% * 0.2975% (0.87 0.02 0.02) = 0.000% QG LYS+ 120 - QD TYR 22 57.78 +/- 9.77 0.000% * 0.2621% (0.76 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 3.97, residual support = 47.8: HB3 LYS+ 20 - QD TYR 22 3.75 +/- 0.23 91.638% * 97.0215% (0.87 3.97 47.81) = 99.966% kept HB3 LEU 68 - QD TYR 22 6.59 +/- 0.23 3.323% * 0.5637% (1.00 0.02 3.81) = 0.021% HG3 LYS+ 20 - QD TYR 22 6.43 +/- 0.15 3.660% * 0.1567% (0.28 0.02 47.81) = 0.006% HG3 ARG+ 78 - QD TYR 22 9.61 +/- 0.56 0.389% * 0.5637% (1.00 0.02 0.02) = 0.002% QG2 THR 10 - QD TYR 22 10.34 +/- 0.20 0.226% * 0.4861% (0.86 0.02 0.02) = 0.001% QG2 THR 2 - QD TYR 22 10.71 +/- 0.64 0.185% * 0.5440% (0.97 0.02 0.02) = 0.001% QG2 THR 14 - QD TYR 22 11.60 +/- 1.00 0.127% * 0.5526% (0.98 0.02 0.02) = 0.001% QG2 THR 11 - QD TYR 22 9.23 +/- 0.21 0.452% * 0.1116% (0.20 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.87, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 8.6, residual support = 60.6: T QD1 LEU 7 - QD TYR 22 1.93 +/- 0.12 95.006% * 98.8915% (0.99 8.60 60.64) = 99.995% kept T QD1 LEU 68 - QD TYR 22 3.49 +/- 0.12 2.831% * 0.1130% (0.49 0.02 3.81) = 0.003% T QD1 ILE 9 - QD TYR 22 3.82 +/- 0.26 2.027% * 0.0579% (0.25 0.02 7.72) = 0.001% QD2 LEU 37 - QD TYR 22 7.35 +/- 0.60 0.037% * 0.1314% (0.57 0.02 0.02) = 0.000% QD1 LEU 50 - QD TYR 22 8.40 +/- 0.39 0.016% * 0.2013% (0.87 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 22 6.84 +/- 0.36 0.056% * 0.0406% (0.18 0.02 7.72) = 0.000% QG2 VAL 38 - QD TYR 22 8.04 +/- 0.37 0.020% * 0.1130% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 22 10.34 +/- 0.20 0.004% * 0.1838% (0.79 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 22 11.26 +/- 0.33 0.003% * 0.0358% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 14.15 +/- 0.29 0.001% * 0.0459% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 40.10 +/- 7.43 0.000% * 0.1858% (0.80 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.12, residual support = 3.98: T QD2 LEU 31 - QD TYR 22 2.86 +/- 0.32 99.950% * 94.5931% (0.25 1.12 3.98) = 99.997% kept T HB3 ARG+ 74 - QD TYR 22 10.58 +/- 0.34 0.050% * 5.4069% (0.80 0.02 0.02) = 0.003% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 177.4: HB3 TYR 22 - QE TYR 22 4.48 +/- 0.01 97.756% * 98.8718% (0.97 4.95 177.40) = 99.991% kept HG2 GLU- 19 - QE TYR 22 8.81 +/- 0.37 1.739% * 0.3998% (0.97 0.02 0.02) = 0.007% HB2 GLN 49 - QE TYR 22 11.01 +/- 0.32 0.449% * 0.3460% (0.84 0.02 0.02) = 0.002% HB VAL 84 - QE TYR 22 15.66 +/- 0.74 0.056% * 0.3824% (0.92 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 7.52, residual support = 59.6: T HB3 LYS+ 34 - QE TYR 22 2.59 +/- 0.36 91.259% * 97.2966% (0.84 7.52 59.57) = 99.976% kept HB ILE 79 - QE TYR 22 4.33 +/- 0.43 5.524% * 0.2778% (0.90 0.02 0.11) = 0.017% HB ILE 9 - QE TYR 22 5.51 +/- 0.62 1.853% * 0.2128% (0.69 0.02 7.72) = 0.004% QB MET 18 - QE TYR 22 6.33 +/- 0.23 0.564% * 0.2367% (0.76 0.02 0.02) = 0.002% HB3 MET 26 - QE TYR 22 6.30 +/- 0.18 0.582% * 0.0956% (0.31 0.02 0.19) = 0.001% HB2 GLU- 19 - QE TYR 22 7.70 +/- 0.30 0.170% * 0.1273% (0.41 0.02 0.02) = 0.000% HG3 MET 46 - QE TYR 22 10.74 +/- 0.67 0.024% * 0.2778% (0.90 0.02 0.02) = 0.000% HG3 GLU- 60 - QE TYR 22 13.01 +/- 0.48 0.007% * 0.3070% (0.99 0.02 0.02) = 0.000% T QG MET 96 - QE TYR 22 14.66 +/- 2.14 0.006% * 0.1630% (0.53 0.02 0.02) = 0.000% HG3 GLN 49 - QE TYR 22 12.89 +/- 0.31 0.007% * 0.1057% (0.34 0.02 0.02) = 0.000% QB LYS+ 99 - QE TYR 22 16.99 +/- 2.56 0.002% * 0.2778% (0.90 0.02 0.02) = 0.000% HB VAL 97 - QE TYR 22 17.34 +/- 1.78 0.002% * 0.1879% (0.61 0.02 0.02) = 0.000% QG MET 102 - QE TYR 22 21.04 +/- 3.65 0.001% * 0.1754% (0.57 0.02 0.02) = 0.000% HB VAL 114 - QE TYR 22 47.41 +/- 9.24 0.000% * 0.2587% (0.84 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.80, 6.50, 117.69 ppm): 7 chemical-shift based assignments, quality = 0.356, support = 3.8, residual support = 29.9: HD2 LYS+ 20 - QE TYR 22 4.45 +/- 0.34 46.906% * 39.5967% (0.34 4.50 47.81) = 55.789% kept HG LEU 35 - QE TYR 22 4.55 +/- 0.64 45.629% * 27.5049% (0.38 2.84 7.20) = 37.697% kept HB2 LEU 35 - QE TYR 22 6.15 +/- 0.50 6.777% * 31.9768% (0.38 3.30 7.20) = 6.509% kept HB3 MET 46 - QE TYR 22 10.05 +/- 0.34 0.319% * 0.2921% (0.57 0.02 0.02) = 0.003% QB GLU- 3 - QE TYR 22 11.81 +/- 0.27 0.120% * 0.3338% (0.65 0.02 0.02) = 0.001% HB2 LEU 61 - QE TYR 22 10.71 +/- 0.24 0.214% * 0.1021% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 66 - QE TYR 22 14.47 +/- 0.17 0.035% * 0.1936% (0.38 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.73, residual support = 59.6: HG2 LYS+ 34 - QE TYR 22 1.93 +/- 0.12 95.727% * 97.3412% (0.99 5.73 59.57) = 99.990% kept HB2 LEU 7 - QE TYR 22 3.63 +/- 0.40 2.761% * 0.1669% (0.49 0.02 60.64) = 0.005% HD3 LYS+ 34 - QE TYR 22 4.37 +/- 0.35 1.281% * 0.3308% (0.97 0.02 59.57) = 0.005% HG LEU 7 - QE TYR 22 5.49 +/- 0.39 0.201% * 0.1058% (0.31 0.02 60.64) = 0.000% HB VAL 73 - QE TYR 22 8.63 +/- 0.21 0.013% * 0.2863% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE TYR 22 9.87 +/- 0.33 0.006% * 0.2974% (0.87 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 22 9.35 +/- 0.33 0.008% * 0.0529% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 22 12.88 +/- 0.60 0.001% * 0.3360% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 13.00 +/- 0.37 0.001% * 0.0705% (0.21 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 22 17.91 +/- 1.07 0.000% * 0.3074% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - QE TYR 22 17.32 +/- 2.84 0.000% * 0.0600% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 22 55.23 +/- 9.30 0.000% * 0.2620% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 22 58.29 +/- 9.86 0.000% * 0.2974% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - QE TYR 22 51.57 +/- 9.51 0.000% * 0.0855% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 142 (1.36, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.697, support = 5.48, residual support = 48.2: HB2 LYS+ 20 - QE TYR 22 2.86 +/- 0.33 94.498% * 56.5472% (0.69 5.57 47.81) = 96.795% kept HB3 LEU 7 - QE TYR 22 5.19 +/- 0.45 4.212% * 41.9641% (0.99 2.86 60.64) = 3.202% kept HB3 LEU 35 - QE TYR 22 6.31 +/- 0.29 0.978% * 0.0912% (0.31 0.02 7.20) = 0.002% HB3 LEU 28 - QE TYR 22 9.30 +/- 0.64 0.100% * 0.2030% (0.69 0.02 0.02) = 0.000% HG LEU 28 - QE TYR 22 9.64 +/- 0.38 0.072% * 0.1912% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 22 9.13 +/- 0.33 0.114% * 0.0780% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 22 13.26 +/- 0.49 0.012% * 0.2853% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 13.00 +/- 0.37 0.014% * 0.2050% (0.69 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 22 32.34 +/- 6.72 0.000% * 0.2853% (0.97 0.02 0.02) = 0.000% QG LYS+ 120 - QE TYR 22 57.63 +/- 9.69 0.000% * 0.0912% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 54.60 +/- 9.21 0.000% * 0.0585% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 6.66, residual support = 47.8: T HB3 LYS+ 20 - QE TYR 22 2.28 +/- 0.30 98.569% * 97.7587% (0.65 6.66 47.81) = 99.999% kept HG3 LYS+ 20 - QE TYR 22 4.81 +/- 0.19 1.270% * 0.0614% (0.14 0.02 47.81) = 0.001% HB3 LEU 68 - QE TYR 22 8.50 +/- 0.28 0.048% * 0.4190% (0.92 0.02 3.81) = 0.000% HG3 ARG+ 78 - QE TYR 22 9.01 +/- 0.69 0.044% * 0.4190% (0.92 0.02 0.02) = 0.000% T QG2 THR 10 - QE TYR 22 9.13 +/- 0.33 0.035% * 0.3852% (0.85 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 22 9.88 +/- 0.99 0.026% * 0.3791% (0.84 0.02 0.02) = 0.000% QG2 THR 2 - QE TYR 22 12.44 +/- 0.71 0.004% * 0.3634% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE TYR 22 13.56 +/- 0.50 0.003% * 0.1132% (0.25 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 22 33.66 +/- 7.68 0.000% * 0.1010% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 144 (0.89, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.86, residual support = 60.6: QD1 LEU 7 - QE TYR 22 3.64 +/- 0.11 84.275% * 97.5684% (0.65 4.86 60.64) = 99.954% kept QG2 VAL 38 - QE TYR 22 6.17 +/- 0.38 3.889% * 0.5731% (0.92 0.02 0.02) = 0.027% QD2 LEU 37 - QE TYR 22 5.52 +/- 0.63 8.201% * 0.1087% (0.18 0.02 0.02) = 0.011% QG1 VAL 73 - QE TYR 22 6.92 +/- 0.22 1.828% * 0.1229% (0.20 0.02 0.02) = 0.003% T QG2 THR 10 - QE TYR 22 9.13 +/- 0.33 0.350% * 0.5106% (0.82 0.02 0.02) = 0.002% QG1 VAL 39 - QE TYR 22 7.61 +/- 0.55 1.120% * 0.1229% (0.20 0.02 0.02) = 0.002% QD1 LEU 50 - QE TYR 22 9.32 +/- 0.38 0.311% * 0.2552% (0.41 0.02 0.02) = 0.001% QG1 VAL 97 - QE TYR 22 14.79 +/- 1.74 0.025% * 0.1229% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 22 39.99 +/- 7.34 0.000% * 0.6153% (0.99 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.08 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 2.95, residual support = 7.2: T QD2 LEU 35 - QE TYR 22 3.64 +/- 0.48 94.429% * 96.3611% (0.31 2.96 7.20) = 99.944% kept QG2 ILE 48 - QE TYR 22 6.25 +/- 0.26 4.493% * 0.7930% (0.38 0.02 0.02) = 0.039% QD1 LEU 61 - QE TYR 22 9.20 +/- 1.13 0.583% * 1.8327% (0.87 0.02 0.02) = 0.012% T QG2 THR 10 - QE TYR 22 9.13 +/- 0.33 0.495% * 1.0132% (0.48 0.02 0.02) = 0.006% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.868, residual support = 3.98: T QD2 LEU 31 - QE TYR 22 2.57 +/- 0.20 99.991% * 93.1116% (0.25 0.87 3.98) = 99.999% kept HB3 ARG+ 74 - QE TYR 22 12.38 +/- 0.35 0.009% * 6.8884% (0.80 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.81, residual support = 142.7: T QD2 LEU 57 - QE PHE 51 2.30 +/- 0.37 100.000% *100.0000% (0.34 7.81 142.72) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 9.37, residual support = 142.7: QD2 LEU 57 - QD PHE 51 3.25 +/- 0.28 100.000% *100.0000% (0.40 9.37 142.72) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.232, support = 3.96, residual support = 160.0: HA PHE 51 - QE PHE 51 4.65 +/- 0.05 99.229% * 98.5067% (0.23 3.96 160.00) = 99.988% kept HA LEU 7 - QE PHE 51 10.53 +/- 0.38 0.771% * 1.4933% (0.70 0.02 0.02) = 0.012% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA LEU 7 - QD PHE 51 8.53 +/- 0.32 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 4.65 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.227, support = 3.17, residual support = 25.7: HA GLN 56 - QD PHE 51 2.92 +/- 0.17 98.398% * 14.3276% (0.17 3.17 21.68) = 93.187% kept HA LYS+ 58 - QD PHE 51 6.15 +/- 0.12 1.232% * 83.6007% (0.98 3.24 80.37) = 6.811% kept HA1 GLY 59 - QD PHE 51 7.62 +/- 0.26 0.355% * 0.0797% (0.15 0.02 3.59) = 0.002% HA VAL 4 - QD PHE 51 16.13 +/- 0.37 0.004% * 0.4480% (0.85 0.02 0.02) = 0.000% HA ASP- 70 - QD PHE 51 15.59 +/- 0.20 0.005% * 0.3341% (0.63 0.02 0.02) = 0.000% HA ASP- 30 - QD PHE 51 16.67 +/- 0.26 0.003% * 0.3750% (0.71 0.02 0.02) = 0.000% HB2 SER 67 - QD PHE 51 17.37 +/- 0.35 0.002% * 0.2315% (0.44 0.02 0.02) = 0.000% HA ALA 65 - QD PHE 51 18.11 +/- 0.24 0.002% * 0.1150% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - QD PHE 51 47.02 +/- 8.38 0.000% * 0.4885% (0.93 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 2.8, residual support = 22.7: T HB2 HIS 80 - QE PHE 51 2.76 +/- 0.48 99.762% * 96.3078% (0.41 2.80 22.75) = 99.997% kept QB TYR 77 - QE PHE 51 7.93 +/- 0.34 0.226% * 1.3850% (0.82 0.02 19.67) = 0.003% HA ARG+ 74 - QE PHE 51 14.08 +/- 0.31 0.008% * 0.9706% (0.57 0.02 0.02) = 0.000% HD2 ARG+ 74 - QE PHE 51 15.25 +/- 0.58 0.005% * 1.3366% (0.79 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 10 chemical-shift based assignments, quality = 0.258, support = 3.83, residual support = 159.8: T HB2 PHE 51 - QE PHE 51 4.49 +/- 0.02 88.061% * 93.7408% (0.26 3.84 160.00) = 99.895% kept HB2 ASP- 55 - QE PHE 51 7.35 +/- 0.40 4.842% * 1.0239% (0.54 0.02 5.56) = 0.060% HB2 ASP- 52 - QE PHE 51 8.19 +/- 0.11 2.406% * 0.5399% (0.28 0.02 42.74) = 0.016% HB3 PHE 91 - QE PHE 51 10.64 +/- 1.27 0.804% * 1.4972% (0.79 0.02 0.02) = 0.015% HD3 ARG+ 47 - QE PHE 51 8.70 +/- 0.81 1.964% * 0.3132% (0.17 0.02 0.02) = 0.007% HE3 LYS+ 58 - QE PHE 51 9.17 +/- 0.82 1.726% * 0.2442% (0.13 0.02 80.37) = 0.005% HE2 LYS+ 32 - QE PHE 51 13.62 +/- 0.63 0.119% * 1.0239% (0.54 0.02 0.02) = 0.001% HG2 MET 26 - QE PHE 51 15.62 +/- 0.65 0.052% * 0.8327% (0.44 0.02 0.02) = 0.001% HE2 LYS+ 33 - QE PHE 51 17.55 +/- 0.84 0.026% * 0.2442% (0.13 0.02 0.02) = 0.000% HB3 TYR 107 - QE PHE 51 42.29 +/- 5.92 0.000% * 0.5399% (0.28 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 3.96, residual support = 160.0: HB3 PHE 51 - QE PHE 51 4.44 +/- 0.01 99.835% * 97.2395% (0.21 3.96 160.00) = 99.997% kept HB2 TYR 5 - QE PHE 51 13.34 +/- 0.41 0.137% * 1.9512% (0.83 0.02 0.02) = 0.003% HG2 GLU- 36 - QE PHE 51 17.39 +/- 0.55 0.028% * 0.8093% (0.34 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 2.8, residual support = 22.7: T HB3 HIS 80 - QE PHE 51 3.54 +/- 0.46 99.811% * 95.6707% (0.75 2.80 22.75) = 99.999% kept HB3 ASP- 6 - QE PHE 51 14.27 +/- 0.42 0.028% * 0.7206% (0.79 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 51 14.80 +/- 1.25 0.027% * 0.6363% (0.70 0.02 0.02) = 0.000% HB3 TYR 5 - QE PHE 51 14.15 +/- 0.49 0.028% * 0.5233% (0.57 0.02 0.02) = 0.000% QB ASN 29 - QE PHE 51 15.16 +/- 0.40 0.019% * 0.6832% (0.75 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 51 15.48 +/- 0.33 0.017% * 0.7551% (0.83 0.02 0.02) = 0.000% QG MET 18 - QE PHE 51 12.58 +/- 0.68 0.059% * 0.1900% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - QE PHE 51 24.23 +/- 2.47 0.002% * 0.7032% (0.77 0.02 0.02) = 0.000% HB3 ASP- 70 - QE PHE 51 16.95 +/- 0.45 0.010% * 0.1175% (0.13 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 2.65, residual support = 7.82: T HB2 GLN 49 - QE PHE 51 2.40 +/- 0.47 98.967% * 95.0969% (0.23 2.65 7.82) = 99.991% kept HG2 GLN 56 - QE PHE 51 6.06 +/- 0.77 1.016% * 0.7979% (0.26 0.02 21.68) = 0.009% HB VAL 84 - QE PHE 51 12.38 +/- 0.57 0.009% * 0.9703% (0.31 0.02 0.02) = 0.000% HG2 GLU- 19 - QE PHE 51 14.51 +/- 0.93 0.003% * 1.9758% (0.64 0.02 0.02) = 0.000% HB3 TYR 22 - QE PHE 51 13.89 +/- 0.47 0.004% * 1.1591% (0.37 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.698, support = 1.85, residual support = 7.82: T HB3 GLN 49 - QE PHE 51 2.07 +/- 0.38 96.399% * 94.1279% (0.70 1.85 7.82) = 99.981% kept T HB2 LEU 57 - QE PHE 51 4.05 +/- 0.23 2.893% * 0.5003% (0.34 0.02 142.72) = 0.016% QD LYS+ 58 - QE PHE 51 7.56 +/- 0.79 0.381% * 0.3035% (0.21 0.02 80.37) = 0.001% HB3 LYS+ 58 - QE PHE 51 5.95 +/- 0.20 0.293% * 0.3894% (0.27 0.02 80.37) = 0.001% HG2 ARG+ 47 - QE PHE 51 8.83 +/- 0.67 0.026% * 0.3384% (0.23 0.02 0.02) = 0.000% HB VAL 73 - QE PHE 51 12.01 +/- 0.30 0.004% * 0.5456% (0.37 0.02 0.02) = 0.000% QD LYS+ 66 - QE PHE 51 13.71 +/- 0.51 0.002% * 1.0557% (0.72 0.02 0.02) = 0.000% HB3 LEU 37 - QE PHE 51 18.75 +/- 0.59 0.000% * 1.2143% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 51 16.30 +/- 0.54 0.001% * 0.2710% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 17.01 +/- 0.45 0.001% * 0.3384% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE PHE 51 19.09 +/- 0.61 0.000% * 0.5003% (0.34 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 52.44 +/- 9.68 0.000% * 0.4151% (0.28 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 5.62, residual support = 142.7: T HB3 LEU 57 - QE PHE 51 2.70 +/- 0.30 97.908% * 96.1473% (0.28 5.62 142.72) = 99.984% kept QG2 THR 10 - QE PHE 51 5.38 +/- 0.57 2.029% * 0.7135% (0.59 0.02 0.02) = 0.015% HG13 ILE 48 - QE PHE 51 9.69 +/- 0.50 0.055% * 0.9946% (0.83 0.02 0.02) = 0.001% QG2 THR 42 - QE PHE 51 16.16 +/- 0.36 0.002% * 0.8999% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 51 14.36 +/- 0.63 0.005% * 0.1757% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 51 41.22 +/- 7.60 0.000% * 0.1986% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - QE PHE 51 59.83 +/-10.65 0.000% * 0.8704% (0.72 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 5.31, residual support = 134.8: T QD1 LEU 57 - QE PHE 51 3.76 +/- 0.26 75.820% * 58.9906% (0.37 5.43 142.72) = 93.586% kept QD1 ILE 79 - QE PHE 51 5.71 +/- 0.49 7.644% * 39.6436% (0.37 3.65 19.59) = 6.341% kept QG2 THR 10 - QE PHE 51 5.38 +/- 0.57 10.867% * 0.1873% (0.32 0.02 0.02) = 0.043% QG2 ILE 48 - QE PHE 51 6.46 +/- 0.44 3.412% * 0.3137% (0.54 0.02 0.02) = 0.022% QD2 LEU 35 - QE PHE 51 8.77 +/- 0.59 0.527% * 0.3521% (0.61 0.02 0.02) = 0.004% QD1 LEU 61 - QE PHE 51 7.75 +/- 0.63 1.286% * 0.0960% (0.17 0.02 0.02) = 0.003% QG2 VAL 73 - QE PHE 51 8.99 +/- 0.35 0.433% * 0.1993% (0.34 0.02 0.02) = 0.002% QG2 VAL 4 - QE PHE 51 16.90 +/- 0.40 0.010% * 0.2174% (0.37 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 10.0, residual support = 142.7: T HA LEU 57 - QD PHE 51 3.11 +/- 0.12 100.000% *100.0000% (0.82 10.00 142.72) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.76, support = 3.15, residual support = 22.6: T HB2 HIS 80 - QD PHE 51 3.51 +/- 0.35 94.602% * 49.1567% (0.75 3.18 22.75) = 94.584% kept QB TYR 77 - QD PHE 51 5.97 +/- 0.34 5.296% * 50.2758% (0.95 2.57 19.67) = 5.415% kept HD2 ARG+ 74 - QD PHE 51 13.31 +/- 0.53 0.037% * 0.4011% (0.97 0.02 0.02) = 0.000% T HA ARG+ 74 - QD PHE 51 12.13 +/- 0.32 0.066% * 0.1664% (0.40 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.68, residual support = 142.7: HA LEU 57 - QE PHE 51 3.09 +/- 0.13 100.000% *100.0000% (0.83 7.68 142.72) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 5.13, residual support = 160.0: O T HB2 PHE 51 - QD PHE 51 2.53 +/- 0.07 98.643% * 89.9709% (0.13 5.13 160.00) = 99.982% kept HB2 ASP- 55 - QD PHE 51 5.70 +/- 0.32 0.847% * 0.9732% (0.37 0.02 5.56) = 0.009% HB2 ASP- 52 - QD PHE 51 6.18 +/- 0.08 0.470% * 1.5728% (0.59 0.02 42.74) = 0.008% HB3 PHE 91 - QD PHE 51 12.30 +/- 1.17 0.011% * 2.5702% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 47 - QD PHE 51 10.42 +/- 0.75 0.022% * 1.0661% (0.40 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD PHE 51 13.90 +/- 0.48 0.004% * 2.3256% (0.88 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 51 14.50 +/- 0.57 0.003% * 0.7210% (0.27 0.02 0.02) = 0.000% HB2 TYR 100 - QD PHE 51 28.58 +/- 2.21 0.000% * 0.4001% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 51 42.13 +/- 6.01 0.000% * 0.4001% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 5.13, residual support = 160.0: O T HB3 PHE 51 - QD PHE 51 2.31 +/- 0.04 99.992% * 97.1561% (0.19 5.13 160.00) = 100.000% kept T HB2 TYR 5 - QD PHE 51 11.35 +/- 0.36 0.007% * 1.9129% (0.98 0.02 0.02) = 0.000% HG2 GLU- 36 - QD PHE 51 17.54 +/- 0.36 0.001% * 0.9311% (0.48 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.634, support = 3.18, residual support = 22.7: HB3 HIS 80 - QD PHE 51 3.74 +/- 0.20 99.649% * 94.7219% (0.63 3.18 22.75) = 99.998% kept T HB3 ASP- 6 - QD PHE 51 12.20 +/- 0.38 0.088% * 0.9131% (0.97 0.02 0.02) = 0.001% T HB3 ASP- 75 - QD PHE 51 13.36 +/- 0.30 0.051% * 0.7695% (0.82 0.02 0.02) = 0.000% T HB3 TYR 5 - QD PHE 51 12.27 +/- 0.44 0.086% * 0.3787% (0.40 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 51 14.99 +/- 0.29 0.025% * 0.9213% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD PHE 51 13.05 +/- 0.48 0.059% * 0.2561% (0.27 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 51 15.70 +/- 1.24 0.022% * 0.5216% (0.55 0.02 0.02) = 0.000% HB3 ASP- 70 - QD PHE 51 15.90 +/- 0.39 0.018% * 0.3142% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 51 24.33 +/- 2.52 0.002% * 0.9192% (0.98 0.02 0.02) = 0.000% QB MET 102 - QD PHE 51 27.65 +/- 2.66 0.001% * 0.2843% (0.30 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.17, residual support = 7.82: HB2 GLN 49 - QD PHE 51 3.65 +/- 0.43 99.818% * 94.5005% (0.82 1.17 7.82) = 99.996% kept HB3 TYR 22 - QD PHE 51 12.26 +/- 0.33 0.084% * 1.8601% (0.95 0.02 0.02) = 0.002% HG2 GLU- 19 - QD PHE 51 13.22 +/- 0.85 0.061% * 1.8601% (0.95 0.02 0.02) = 0.001% HB VAL 84 - QD PHE 51 13.96 +/- 0.59 0.037% * 1.7793% (0.90 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 4.93, residual support = 71.1: QD1 ILE 79 - QD PHE 51 4.50 +/- 0.37 49.224% * 36.1396% (0.44 3.78 19.59) = 57.978% kept QD1 LEU 57 - QD PHE 51 5.19 +/- 0.13 20.485% * 62.6587% (0.44 6.55 142.72) = 41.834% kept QG2 THR 10 - QD PHE 51 5.58 +/- 0.57 15.596% * 0.1648% (0.38 0.02 0.02) = 0.084% QG2 ILE 48 - QD PHE 51 6.12 +/- 0.24 7.530% * 0.2760% (0.63 0.02 0.02) = 0.068% T QG2 VAL 73 - QD PHE 51 7.45 +/- 0.30 2.354% * 0.1754% (0.40 0.02 0.02) = 0.013% QD2 LEU 35 - QD PHE 51 8.33 +/- 0.44 1.204% * 0.3098% (0.71 0.02 0.02) = 0.012% QD1 LEU 61 - QD PHE 51 7.15 +/- 0.60 3.576% * 0.0844% (0.19 0.02 0.02) = 0.010% QG2 VAL 4 - QD PHE 51 15.33 +/- 0.35 0.030% * 0.1913% (0.44 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.594, support = 6.86, residual support = 142.6: HB3 LEU 57 - QD PHE 51 4.17 +/- 0.18 83.047% * 97.9026% (0.59 6.87 142.72) = 99.928% kept QG2 THR 10 - QD PHE 51 5.58 +/- 0.57 16.325% * 0.3435% (0.72 0.02 0.02) = 0.069% HG13 ILE 48 - QD PHE 51 9.92 +/- 0.26 0.475% * 0.4448% (0.93 0.02 0.02) = 0.003% HG2 ARG+ 74 - QD PHE 51 12.43 +/- 0.61 0.132% * 0.1765% (0.37 0.02 0.02) = 0.000% QG2 THR 42 - QD PHE 51 16.75 +/- 0.26 0.020% * 0.4702% (0.98 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 51 41.06 +/- 7.68 0.000% * 0.1933% (0.40 0.02 0.02) = 0.000% QG LYS+ 118 - QD PHE 51 59.63 +/-10.71 0.000% * 0.4692% (0.98 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 11 chemical-shift based assignments, quality = 0.316, support = 7.49, residual support = 80.1: HB3 LYS+ 58 - QD PHE 51 4.73 +/- 0.24 44.046% * 50.7988% (0.32 8.42 80.37) = 74.344% kept HG LEU 50 - QD PHE 51 5.10 +/- 0.22 28.063% * 19.0803% (0.17 5.86 105.58) = 17.791% kept HG13 ILE 79 - QD PHE 51 6.36 +/- 0.47 8.352% * 27.9545% (0.63 2.33 19.59) = 7.758% kept QG2 THR 10 - QD PHE 51 5.58 +/- 0.57 18.662% * 0.1570% (0.41 0.02 0.02) = 0.097% HG12 ILE 48 - QD PHE 51 9.98 +/- 0.23 0.510% * 0.3223% (0.85 0.02 0.02) = 0.005% HB3 LEU 31 - QD PHE 51 12.07 +/- 0.40 0.164% * 0.3515% (0.93 0.02 0.02) = 0.002% QG LYS+ 21 - QD PHE 51 13.36 +/- 0.37 0.088% * 0.3707% (0.98 0.02 0.02) = 0.001% QG LYS+ 92 - QD PHE 51 14.58 +/- 1.83 0.077% * 0.3332% (0.88 0.02 0.02) = 0.001% HB3 LYS+ 21 - QD PHE 51 15.57 +/- 0.41 0.035% * 0.1809% (0.48 0.02 0.02) = 0.000% QG LYS+ 99 - QD PHE 51 23.68 +/- 2.13 0.003% * 0.2404% (0.63 0.02 0.02) = 0.000% QB ALA 116 - QD PHE 51 50.96 +/- 8.99 0.000% * 0.2104% (0.55 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.261, support = 0.02, residual support = 0.02: HA GLU- 60 - QD TYR 77 9.37 +/- 0.26 75.982% * 61.3541% (0.28 0.02 0.02) = 83.395% kept HA GLU- 19 - QD TYR 77 11.40 +/- 0.38 24.018% * 38.6459% (0.18 0.02 0.02) = 16.605% kept Distance limit 4.48 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 4.31, residual support = 79.0: T HA TYR 77 - QD TYR 77 2.62 +/- 0.16 99.991% * 91.6450% (0.15 4.31 79.04) = 100.000% kept HA THR 62 - QD TYR 77 13.39 +/- 0.34 0.006% * 1.0337% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - QD TYR 77 18.74 +/- 0.56 0.001% * 2.6996% (0.98 0.02 0.02) = 0.000% HA ALA 13 - QD TYR 77 19.26 +/- 0.26 0.001% * 1.8918% (0.69 0.02 0.02) = 0.000% HA ASP- 90 - QD TYR 77 19.33 +/- 1.30 0.001% * 0.6867% (0.25 0.02 0.02) = 0.000% HA THR 14 - QD TYR 77 18.83 +/- 0.40 0.001% * 0.3727% (0.14 0.02 0.02) = 0.000% HA MET 102 - QD TYR 77 30.13 +/- 3.66 0.000% * 1.6705% (0.61 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 0.02, residual support = 0.02: HA GLU- 60 - QE TYR 77 9.59 +/- 0.25 88.851% * 61.3541% (0.28 0.02 0.02) = 92.675% kept HA GLU- 19 - QE TYR 77 13.60 +/- 0.38 11.149% * 38.6459% (0.17 0.02 0.02) = 7.325% kept Distance limit 5.00 A violated in 20 structures by 4.40 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.4, residual support = 79.0: HA TYR 77 - QE TYR 77 4.46 +/- 0.06 99.976% * 98.1838% (0.56 3.40 79.04) = 100.000% kept HA ASP- 44 - QE TYR 77 19.88 +/- 0.57 0.013% * 0.5777% (0.56 0.02 0.02) = 0.000% HA ALA 13 - QE TYR 77 20.87 +/- 0.31 0.010% * 0.2272% (0.22 0.02 0.02) = 0.000% HA MET 102 - QE TYR 77 31.04 +/- 3.74 0.001% * 1.0113% (0.99 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.314, support = 4.83, residual support = 76.7: O T QB TYR 77 - QD TYR 77 2.16 +/- 0.01 96.362% * 32.5912% (0.28 4.94 79.04) = 93.818% kept HA ARG+ 74 - QD TYR 77 3.97 +/- 0.44 3.074% * 67.3030% (0.87 3.27 41.00) = 6.180% kept HD2 ARG+ 74 - QD TYR 77 5.22 +/- 0.45 0.564% * 0.1057% (0.22 0.02 41.00) = 0.002% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 2.44, residual support = 11.0: T HA VAL 73 - QD TYR 77 3.48 +/- 0.16 99.993% * 95.2094% (0.15 2.44 11.05) = 100.000% kept HB2 PHE 16 - QD TYR 77 17.19 +/- 0.70 0.007% * 4.7906% (0.95 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.62, residual support = 13.2: HB2 ASP- 52 - QD TYR 77 2.03 +/- 0.16 99.907% * 97.2489% (0.38 4.62 13.17) = 99.999% kept HE2 LYS+ 58 - QD TYR 77 6.64 +/- 0.33 0.092% * 0.9369% (0.84 0.02 16.69) = 0.001% HD3 ARG+ 47 - QD TYR 77 14.73 +/- 0.62 0.001% * 0.6351% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD TYR 77 15.50 +/- 0.40 0.001% * 0.1731% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QD TYR 77 27.88 +/- 2.76 0.000% * 1.0060% (0.90 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 0.0192, residual support = 0.0192: HB3 GLN 56 - QD TYR 77 7.73 +/- 0.31 46.222% * 21.7473% (0.90 0.02 0.02) = 52.806% kept HB2 LEU 71 - QD TYR 77 7.65 +/- 0.16 49.230% * 16.6569% (0.69 0.02 0.02) = 43.078% kept HB3 GLU- 19 - QD TYR 77 13.45 +/- 0.86 1.819% * 22.9387% (0.95 0.02 0.02) = 2.192% HB2 LYS+ 66 - QD TYR 77 13.59 +/- 0.30 1.573% * 13.7287% (0.57 0.02 0.02) = 1.135% QB GLU- 94 - QD TYR 77 15.87 +/- 0.97 0.650% * 16.6569% (0.69 0.02 0.02) = 0.569% HB3 LYS+ 33 - QD TYR 77 16.44 +/- 0.33 0.505% * 8.2716% (0.34 0.02 0.02) = 0.219% Distance limit 4.84 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 11 chemical-shift based assignments, quality = 0.198, support = 6.86, residual support = 31.4: T HG LEU 50 - QD TYR 77 2.44 +/- 0.21 93.076% * 90.8500% (0.20 6.87 31.46) = 99.960% kept HB3 LYS+ 58 - QD TYR 77 3.89 +/- 0.16 6.135% * 0.4280% (0.32 0.02 16.69) = 0.031% HG13 ILE 79 - QD TYR 77 5.61 +/- 0.21 0.695% * 0.9187% (0.69 0.02 1.23) = 0.008% QG LYS+ 21 - QD TYR 77 9.56 +/- 0.27 0.029% * 1.3374% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD TYR 77 10.43 +/- 0.32 0.017% * 1.2907% (0.97 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 77 9.44 +/- 0.40 0.032% * 0.5686% (0.43 0.02 0.02) = 0.000% HG12 ILE 48 - QD TYR 77 11.78 +/- 0.39 0.008% * 1.1171% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD TYR 77 12.14 +/- 0.42 0.007% * 0.5996% (0.45 0.02 0.02) = 0.000% QG LYS+ 92 - QD TYR 77 17.12 +/- 1.80 0.001% * 1.1601% (0.87 0.02 0.02) = 0.000% QG LYS+ 99 - QD TYR 77 23.08 +/- 2.39 0.000% * 0.9187% (0.69 0.02 0.02) = 0.000% QB ALA 116 - QD TYR 77 49.65 +/- 8.99 0.000% * 0.8112% (0.61 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.69, residual support = 41.0: T HB3 ARG+ 74 - QD TYR 77 2.75 +/- 0.47 100.000% *100.0000% (0.69 2.69 41.00) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.75, 6.94, 131.08 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 0.02, residual support = 0.02: QD1 LEU 61 - QD TYR 77 6.38 +/- 0.25 63.646% * 27.5719% (0.87 0.02 0.02) = 64.109% kept QG2 ILE 48 - QD TYR 77 7.45 +/- 0.25 25.182% * 30.0681% (0.95 0.02 0.02) = 27.662% kept QD2 LEU 35 - QD TYR 77 9.85 +/- 0.38 4.811% * 28.5065% (0.90 0.02 0.02) = 5.010% kept QG2 THR 10 - QD TYR 77 9.44 +/- 0.40 6.361% * 13.8535% (0.44 0.02 0.02) = 3.219% kept Distance limit 4.16 A violated in 20 structures by 1.75 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 4.71, residual support = 31.5: QD1 LEU 50 - QD TYR 77 2.70 +/- 0.10 98.087% * 97.4509% (0.65 4.71 31.46) = 99.991% kept T QD1 LEU 7 - QD TYR 77 5.52 +/- 0.29 1.430% * 0.5548% (0.87 0.02 30.80) = 0.008% T QD1 LEU 68 - QD TYR 77 6.76 +/- 0.19 0.412% * 0.1778% (0.28 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 77 9.44 +/- 0.40 0.057% * 0.5165% (0.81 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 77 12.53 +/- 0.28 0.010% * 0.4645% (0.73 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 77 14.60 +/- 0.62 0.004% * 0.2182% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 77 45.78 +/- 7.93 0.000% * 0.6173% (0.97 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.81, residual support = 14.3: HA1 GLY 53 - QE TYR 77 5.30 +/- 0.08 99.979% * 98.1932% (0.98 1.81 14.31) = 100.000% kept HA VAL 97 - QE TYR 77 22.04 +/- 1.18 0.021% * 1.0467% (0.94 0.02 0.02) = 0.000% HA VAL 114 - QE TYR 77 55.64 +/-10.27 0.000% * 0.7601% (0.69 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.02 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.81, residual support = 14.3: HA2 GLY 53 - QE TYR 77 5.26 +/- 0.15 99.999% * 96.5744% (0.25 1.81 14.31) = 100.000% kept HA2 GLY 108 - QE TYR 77 43.28 +/- 6.95 0.001% * 3.4256% (0.80 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.03 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.52, support = 3.46, residual support = 58.3: QB TYR 77 - QE TYR 77 4.01 +/- 0.00 57.550% * 22.7557% (0.28 3.74 79.04) = 45.418% kept HA ARG+ 74 - QE TYR 77 4.81 +/- 0.29 19.804% * 61.7444% (0.87 3.25 41.00) = 42.409% kept HD2 ARG+ 74 - QE TYR 77 4.92 +/- 0.76 22.646% * 15.4999% (0.22 3.18 41.00) = 12.173% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 2.49, residual support = 11.0: HA VAL 73 - QE TYR 77 4.42 +/- 0.15 99.984% * 99.7240% (0.99 2.49 11.05) = 100.000% kept HB2 PHE 16 - QE TYR 77 19.18 +/- 0.75 0.016% * 0.2760% (0.34 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.4, support = 3.24, residual support = 13.4: T HB2 ASP- 52 - QE TYR 77 2.38 +/- 0.26 97.406% * 30.7583% (0.37 3.24 13.17) = 94.412% kept T HE2 LYS+ 58 - QE TYR 77 4.64 +/- 0.31 2.592% * 68.4225% (0.83 3.23 16.69) = 5.588% kept HD3 ARG+ 47 - QE TYR 77 15.43 +/- 0.64 0.002% * 0.2868% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 32 - QE TYR 77 16.82 +/- 0.40 0.001% * 0.0782% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QE TYR 77 28.78 +/- 2.77 0.000% * 0.4543% (0.89 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 0.02, residual support = 19.6: HB3 PHE 51 - QE TYR 77 6.09 +/- 0.12 99.824% * 40.6356% (0.96 0.02 19.67) = 99.850% kept HB2 ASP- 93 - QE TYR 77 18.67 +/- 1.32 0.134% * 38.8691% (0.92 0.02 0.02) = 0.128% HB2 ASP- 44 - QE TYR 77 22.21 +/- 0.48 0.042% * 20.4954% (0.49 0.02 0.02) = 0.021% Distance limit 4.40 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.741, support = 0.0197, residual support = 0.0197: HB3 GLN 56 - QE TYR 77 6.83 +/- 0.35 70.585% * 18.0982% (0.69 0.02 0.02) = 65.825% kept HB2 LEU 71 - QE TYR 77 8.06 +/- 0.15 26.640% * 23.6291% (0.89 0.02 0.02) = 32.436% kept HB3 GLU- 19 - QE TYR 77 15.63 +/- 0.88 0.533% * 26.2889% (1.00 0.02 0.02) = 0.723% HB2 LYS+ 66 - QE TYR 77 13.52 +/- 0.28 1.204% * 8.9873% (0.34 0.02 0.02) = 0.558% QB GLU- 94 - QE TYR 77 15.87 +/- 0.99 0.479% * 11.8124% (0.45 0.02 0.02) = 0.292% HB2 MET 46 - QE TYR 77 16.87 +/- 1.03 0.338% * 6.5698% (0.25 0.02 0.02) = 0.115% HB3 LYS+ 33 - QE TYR 77 17.95 +/- 0.34 0.219% * 4.6142% (0.17 0.02 0.02) = 0.052% Distance limit 4.61 A violated in 20 structures by 1.85 A, eliminated. Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 3.04, residual support = 16.7: T QD LYS+ 58 - QE TYR 77 2.23 +/- 0.53 87.395% * 67.9744% (0.83 3.06 16.69) = 94.280% kept HB3 LYS+ 58 - QE TYR 77 3.27 +/- 0.27 12.487% * 28.8584% (0.40 2.72 16.69) = 5.719% kept HB3 GLN 49 - QE TYR 77 8.64 +/- 0.67 0.038% * 0.4775% (0.89 0.02 0.02) = 0.000% HB2 LEU 57 - QE TYR 77 8.84 +/- 0.14 0.032% * 0.5138% (0.96 0.02 0.02) = 0.000% QD LYS+ 66 - QE TYR 77 9.92 +/- 0.45 0.017% * 0.4619% (0.87 0.02 0.02) = 0.000% QD LYS+ 69 - QE TYR 77 9.04 +/- 0.86 0.029% * 0.0932% (0.17 0.02 0.02) = 0.000% T HG2 ARG+ 47 - QE TYR 77 14.92 +/- 0.73 0.001% * 0.4619% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 34 - QE TYR 77 15.88 +/- 0.76 0.001% * 0.3444% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 77 21.96 +/- 0.41 0.000% * 0.3229% (0.61 0.02 0.02) = 0.000% QB ARG+ 115 - QE TYR 77 51.94 +/- 9.68 0.000% * 0.4915% (0.92 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.95, residual support = 35.9: T HB2 ARG+ 74 - QE TYR 77 2.76 +/- 0.38 69.737% * 61.0279% (0.65 5.55 41.00) = 78.830% kept HB3 LYS+ 58 - QE TYR 77 3.27 +/- 0.27 30.084% * 37.9906% (0.82 2.72 16.69) = 21.170% kept HB3 LEU 7 - QE TYR 77 7.94 +/- 0.22 0.136% * 0.1159% (0.34 0.02 30.80) = 0.000% HG LEU 28 - QE TYR 77 12.30 +/- 1.18 0.012% * 0.2722% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 77 10.88 +/- 0.45 0.021% * 0.0739% (0.22 0.02 0.02) = 0.000% QB ALA 65 - QE TYR 77 13.84 +/- 0.19 0.005% * 0.0673% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 77 13.73 +/- 0.62 0.005% * 0.0595% (0.17 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 40.02 +/- 6.36 0.000% * 0.0595% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 77 60.91 +/-10.82 0.000% * 0.3332% (0.98 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 191 (0.89, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.374, support = 1.25, residual support = 31.5: QD1 LEU 50 - QE TYR 77 2.72 +/- 0.22 98.237% * 84.8883% (0.37 1.25 31.46) = 99.977% kept QG1 VAL 73 - QE TYR 77 5.61 +/- 0.10 1.409% * 0.8049% (0.22 0.02 11.05) = 0.014% QD1 LEU 7 - QE TYR 77 7.26 +/- 0.34 0.313% * 2.1929% (0.61 0.02 30.80) = 0.008% QG2 THR 10 - QE TYR 77 10.88 +/- 0.45 0.028% * 2.9823% (0.82 0.02 0.02) = 0.001% QG2 VAL 38 - QE TYR 77 14.27 +/- 0.28 0.005% * 3.4201% (0.94 0.02 0.02) = 0.000% QG1 VAL 39 - QE TYR 77 14.63 +/- 0.90 0.005% * 0.8049% (0.22 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 77 16.26 +/- 0.63 0.002% * 0.5578% (0.15 0.02 0.02) = 0.000% QG1 VAL 97 - QE TYR 77 19.04 +/- 1.36 0.001% * 0.8049% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 77 46.67 +/- 7.94 0.000% * 3.5439% (0.98 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 192 (0.75, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.0192, residual support = 0.0192: QD1 LEU 61 - QE TYR 77 6.56 +/- 0.34 77.158% * 35.3122% (1.00 0.02 0.02) = 83.418% kept QG2 ILE 48 - QE TYR 77 8.53 +/- 0.25 16.192% * 25.6989% (0.72 0.02 0.02) = 12.740% kept QG2 THR 10 - QE TYR 77 10.88 +/- 0.45 3.936% * 16.0944% (0.45 0.02 0.02) = 1.939% QD2 LEU 35 - QE TYR 77 11.54 +/- 0.40 2.714% * 22.8944% (0.65 0.02 0.02) = 1.902% Distance limit 4.73 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 6.35, residual support = 41.0: T HB3 ARG+ 74 - QE TYR 77 2.46 +/- 0.63 100.000% *100.0000% (0.69 6.35 41.00) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.85, residual support = 19.7: HB3 PHE 51 - QD TYR 77 4.91 +/- 0.08 99.938% * 99.3620% (0.95 4.85 19.67) = 100.000% kept HB2 ASP- 93 - QD TYR 77 18.13 +/- 1.41 0.045% * 0.4100% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - QD TYR 77 21.06 +/- 0.45 0.016% * 0.2280% (0.53 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 4.81, residual support = 99.3: O T HB2 HIS 80 - HD2 HIS 80 2.77 +/- 0.03 99.968% * 96.6938% (0.29 4.81 99.30) = 100.000% kept QB TYR 77 - HD2 HIS 80 10.75 +/- 0.28 0.029% * 1.1311% (0.82 0.02 0.02) = 0.000% HA ARG+ 74 - HD2 HIS 80 17.57 +/- 0.53 0.002% * 1.1311% (0.82 0.02 0.02) = 0.000% HD2 ARG+ 74 - HD2 HIS 80 19.40 +/- 0.96 0.001% * 1.0441% (0.76 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 2.6, residual support = 11.1: HB3 ASN 12 - HE1 HIS 80 4.31 +/- 0.63 100.000% *100.0000% (0.34 2.60 11.13) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 4.54, residual support = 99.3: O T HB3 HIS 80 - HD2 HIS 80 3.84 +/- 0.06 99.632% * 94.4992% (0.39 4.54 99.30) = 99.998% kept HE3 LYS+ 32 - HD2 HIS 80 10.87 +/- 0.85 0.225% * 0.4925% (0.46 0.02 0.02) = 0.001% QB ASN 29 - HD2 HIS 80 14.68 +/- 0.53 0.033% * 0.9340% (0.87 0.02 0.02) = 0.000% HB3 ASP- 93 - HD2 HIS 80 13.40 +/- 1.28 0.066% * 0.3451% (0.32 0.02 0.02) = 0.000% HB3 ASP- 6 - HD2 HIS 80 17.38 +/- 0.41 0.012% * 0.8777% (0.82 0.02 0.02) = 0.000% HB3 ASP- 75 - HD2 HIS 80 19.16 +/- 0.35 0.006% * 0.6137% (0.57 0.02 0.02) = 0.000% HB3 TYR 5 - HD2 HIS 80 16.49 +/- 0.38 0.016% * 0.2253% (0.21 0.02 0.02) = 0.000% HB3 ASP- 70 - HD2 HIS 80 19.38 +/- 0.84 0.006% * 0.5728% (0.54 0.02 0.02) = 0.000% QE LYS+ 99 - HD2 HIS 80 24.22 +/- 3.27 0.003% * 0.9074% (0.85 0.02 0.02) = 0.000% QB MET 102 - HD2 HIS 80 27.86 +/- 3.02 0.001% * 0.5323% (0.50 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 6.46, residual support = 110.0: T HB2 GLN 49 - HD2 HIS 80 2.93 +/- 0.61 99.809% * 99.0153% (0.85 6.46 109.98) = 99.999% kept HB VAL 84 - HD2 HIS 80 9.50 +/- 0.78 0.175% * 0.3301% (0.91 0.02 0.02) = 0.001% HB3 TYR 22 - HD2 HIS 80 15.26 +/- 0.30 0.009% * 0.3390% (0.94 0.02 0.02) = 0.000% HG2 GLU- 19 - HD2 HIS 80 15.94 +/- 0.62 0.008% * 0.3157% (0.87 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.851, support = 0.0195, residual support = 0.0195: HB2 ARG+ 47 - HD2 HIS 80 5.16 +/- 1.06 93.931% * 11.2416% (0.87 0.02 0.02) = 97.406% kept HB3 LYS+ 58 - HD2 HIS 80 9.90 +/- 0.62 3.210% * 2.6337% (0.20 0.02 0.02) = 0.780% QD LYS+ 92 - HD2 HIS 80 12.49 +/- 1.66 0.630% * 9.7513% (0.76 0.02 0.02) = 0.566% HB2 LEU 7 - HD2 HIS 80 11.90 +/- 0.33 0.876% * 4.5705% (0.36 0.02 0.02) = 0.369% HB VAL 73 - HD2 HIS 80 14.29 +/- 0.62 0.290% * 11.2416% (0.87 0.02 0.02) = 0.301% HG2 LYS+ 34 - HD2 HIS 80 16.07 +/- 0.37 0.152% * 12.1509% (0.94 0.02 0.02) = 0.170% HG LEU 7 - HD2 HIS 80 12.86 +/- 1.05 0.602% * 2.7112% (0.21 0.02 0.02) = 0.151% HD3 LYS+ 34 - HD2 HIS 80 16.33 +/- 0.42 0.132% * 12.1509% (0.94 0.02 0.02) = 0.148% HD3 LYS+ 33 - HD2 HIS 80 17.82 +/- 0.66 0.078% * 11.5198% (0.89 0.02 0.02) = 0.083% HB3 LEU 37 - HD2 HIS 80 17.27 +/- 0.77 0.099% * 2.7112% (0.21 0.02 0.02) = 0.025% QD LYS+ 119 - HD2 HIS 80 67.30 +/-11.57 0.000% * 7.8779% (0.61 0.02 0.02) = 0.000% QD LYS+ 120 - HD2 HIS 80 70.62 +/-12.33 0.000% * 9.3067% (0.72 0.02 0.02) = 0.000% QB LYS+ 118 - HD2 HIS 80 63.49 +/-11.41 0.000% * 2.1327% (0.17 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 12 structures by 0.60 A, eliminated. Peak unassigned. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 6.02: T QG1 VAL 82 - HD2 HIS 80 3.05 +/- 0.38 90.489% * 19.0800% (0.85 1.47 3.57) = 93.064% kept QD1 ILE 79 - HD2 HIS 80 6.78 +/- 0.56 1.082% * 70.9500% (0.89 5.18 58.22) = 4.139% kept QG2 THR 10 - HD2 HIS 80 4.99 +/- 0.16 5.591% * 9.1427% (0.31 1.93 10.41) = 2.755% kept T QD1 LEU 57 - HD2 HIS 80 5.75 +/- 0.68 2.777% * 0.2739% (0.89 0.02 0.02) = 0.041% QG2 VAL 73 - HD2 HIS 80 10.81 +/- 0.44 0.059% * 0.2795% (0.91 0.02 0.02) = 0.001% QG2 VAL 4 - HD2 HIS 80 19.16 +/- 0.20 0.002% * 0.2739% (0.89 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.02 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 2.4, residual support = 86.7: HA GLN 49 - HD2 HIS 80 5.51 +/- 0.62 61.192% * 38.0481% (0.42 2.12 109.98) = 69.799% kept HA ASN 12 - HD2 HIS 80 7.18 +/- 1.14 20.818% * 26.0747% (0.82 0.75 11.13) = 16.273% kept HA ILE 79 - HD2 HIS 80 6.93 +/- 0.20 13.023% * 35.5476% (0.15 5.75 58.22) = 13.879% kept HA THR 10 - HD2 HIS 80 8.13 +/- 0.22 4.967% * 0.3295% (0.39 0.02 10.41) = 0.049% Distance limit 5.02 A violated in 0 structures by 0.04 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.12, residual support = 99.3: HA HIS 80 - HD2 HIS 80 4.61 +/- 0.12 100.000% *100.0000% (0.93 5.12 99.30) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.177, support = 2.6, residual support = 11.1: HB2 ASN 12 - HE1 HIS 80 4.62 +/- 0.27 99.933% * 97.2544% (0.18 2.60 11.13) = 99.998% kept HA VAL 73 - HE1 HIS 80 15.71 +/- 0.23 0.067% * 2.7456% (0.65 0.02 0.02) = 0.002% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 2.13, residual support = 7.06: QG2 THR 10 - HE1 HIS 80 2.96 +/- 0.43 60.341% * 39.2385% (0.29 2.76 10.41) = 51.101% kept QG1 VAL 82 - HE1 HIS 80 3.69 +/- 1.02 39.426% * 57.4621% (0.80 1.48 3.57) = 48.895% kept QD1 LEU 57 - HE1 HIS 80 8.43 +/- 0.66 0.145% * 0.8207% (0.85 0.02 0.02) = 0.003% QD1 ILE 79 - HE1 HIS 80 9.07 +/- 0.38 0.077% * 0.8207% (0.85 0.02 58.22) = 0.001% QG2 VAL 73 - HE1 HIS 80 12.78 +/- 0.22 0.010% * 0.8373% (0.87 0.02 0.02) = 0.000% QG2 VAL 4 - HE1 HIS 80 20.18 +/- 0.39 0.001% * 0.8207% (0.85 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 2.76, residual support = 10.4: QG2 THR 10 - HE1 HIS 80 2.96 +/- 0.43 98.337% * 98.0875% (0.87 2.76 10.41) = 99.988% kept QB ALA 81 - HE1 HIS 80 6.22 +/- 0.34 1.632% * 0.6914% (0.85 0.02 55.57) = 0.012% HB3 LEU 50 - HE1 HIS 80 12.43 +/- 0.29 0.024% * 0.6105% (0.75 0.02 8.18) = 0.000% T QD2 LEU 71 - HE1 HIS 80 15.14 +/- 0.36 0.007% * 0.6105% (0.75 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.177, support = 0.02, residual support = 10.4: HB THR 10 - HE1 HIS 80 5.41 +/- 0.54 99.997% * 10.2392% (0.18 0.02 10.41) = 99.987% kept HA ASP- 105 - HE1 HIS 80 39.34 +/- 6.84 0.002% * 44.8804% (0.78 0.02 0.02) = 0.008% HA ASP- 112 - HE1 HIS 80 55.53 +/-12.13 0.001% * 44.8804% (0.78 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 19 structures by 1.35 A, eliminated. Peak unassigned. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 3.61, residual support = 11.1: HA ASN 12 - HE1 HIS 80 3.41 +/- 0.46 94.611% * 99.2016% (0.89 3.61 11.13) = 99.980% kept HA THR 10 - HE1 HIS 80 5.78 +/- 0.35 4.790% * 0.3786% (0.62 0.02 10.41) = 0.019% HA ILE 79 - HE1 HIS 80 9.09 +/- 0.11 0.308% * 0.1880% (0.31 0.02 58.22) = 0.001% HA GLN 49 - HE1 HIS 80 9.46 +/- 0.46 0.284% * 0.1227% (0.20 0.02 109.98) = 0.000% HA ASP- 54 - HE1 HIS 80 16.78 +/- 0.52 0.008% * 0.1091% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 4.17, residual support = 11.4: HA THR 11 - HE1 HIS 80 3.29 +/- 0.44 99.704% * 98.7560% (0.58 4.17 11.40) = 99.999% kept HA PHE 51 - HE1 HIS 80 11.39 +/- 0.28 0.072% * 0.6930% (0.85 0.02 22.75) = 0.001% HA MET 46 - HE1 HIS 80 9.67 +/- 0.62 0.200% * 0.2499% (0.31 0.02 0.02) = 0.001% HA LEU 7 - HE1 HIS 80 13.74 +/- 0.37 0.024% * 0.3012% (0.37 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.27, residual support = 99.3: HA HIS 80 - HE1 HIS 80 5.11 +/- 0.14 100.000% *100.0000% (0.69 3.27 99.30) = 100.000% kept Distance limit 5.18 A violated in 0 structures by 0.02 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 3.1, residual support = 99.3: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 93.242% * 99.6231% (0.80 3.10 99.30) = 99.973% kept QE PHE 51 - HE1 HIS 80 6.63 +/- 0.28 6.758% * 0.3769% (0.47 0.02 22.75) = 0.027% Distance limit 4.22 A violated in 0 structures by 0.04 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 110.0: HE21 GLN 49 - HE1 HIS 80 8.84 +/- 0.99 99.998% * 57.1180% (0.37 0.02 109.98) = 99.999% kept HZ2 TRP 117 - HE1 HIS 80 71.31 +/-14.25 0.002% * 42.8820% (0.28 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.98, residual support = 67.9: HN PHE 91 - QD PHE 91 2.95 +/- 0.98 99.787% * 97.6192% (0.57 4.98 67.93) = 99.999% kept HN ASP- 30 - QD PHE 91 13.03 +/- 1.61 0.083% * 0.6686% (0.97 0.02 0.02) = 0.001% HN LEU 35 - QD PHE 91 12.15 +/- 1.17 0.106% * 0.3372% (0.49 0.02 0.02) = 0.000% HN LEU 71 - QD PHE 91 15.51 +/- 1.31 0.018% * 0.3106% (0.45 0.02 0.02) = 0.000% HN ASP- 54 - QD PHE 91 19.16 +/- 0.89 0.004% * 0.6554% (0.95 0.02 0.02) = 0.000% HN THR 106 - QD PHE 91 32.14 +/- 6.00 0.001% * 0.1728% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QD PHE 91 50.71 +/- 8.83 0.000% * 0.2363% (0.34 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.931, support = 0.0199, residual support = 35.7: HA PHE 91 - QE PHE 91 5.07 +/- 0.62 51.628% * 16.5259% (0.95 0.02 67.93) = 52.569% kept T HA SER 45 - QE PHE 91 5.89 +/- 2.16 47.286% * 16.1269% (0.92 0.02 0.02) = 46.986% kept HB THR 10 - QE PHE 91 12.26 +/- 0.55 0.198% * 12.0003% (0.69 0.02 0.02) = 0.146% HA THR 41 - QE PHE 91 12.22 +/- 1.48 0.230% * 9.1914% (0.53 0.02 0.02) = 0.130% HB THR 11 - QE PHE 91 10.22 +/- 0.75 0.597% * 3.0595% (0.18 0.02 0.02) = 0.113% T HA TYR 100 - QE PHE 91 19.21 +/- 3.38 0.023% * 16.1269% (0.92 0.02 0.02) = 0.023% HA LYS+ 20 - QE PHE 91 17.86 +/- 1.73 0.022% * 15.6677% (0.90 0.02 0.02) = 0.022% HA PRO 23 - QE PHE 91 19.22 +/- 2.40 0.016% * 11.3015% (0.65 0.02 0.02) = 0.011% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.39, residual support = 67.9: HA PHE 91 - QD PHE 91 3.03 +/- 0.76 95.547% * 97.7508% (0.95 4.39 67.93) = 99.980% kept HA SER 45 - QD PHE 91 5.98 +/- 1.15 4.268% * 0.4345% (0.92 0.02 0.02) = 0.020% HB THR 10 - QD PHE 91 12.71 +/- 0.66 0.033% * 0.3233% (0.69 0.02 0.02) = 0.000% HA THR 41 - QD PHE 91 12.50 +/- 0.61 0.040% * 0.2477% (0.53 0.02 0.02) = 0.000% HB THR 11 - QD PHE 91 10.47 +/- 0.35 0.104% * 0.0824% (0.18 0.02 0.02) = 0.000% HA TYR 100 - QD PHE 91 19.94 +/- 2.80 0.003% * 0.4345% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - QD PHE 91 18.89 +/- 1.00 0.003% * 0.4222% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QD PHE 91 20.47 +/- 1.31 0.002% * 0.3045% (0.65 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 4.53, residual support = 62.2: O T HB2 PHE 91 - QD PHE 91 2.35 +/- 0.08 72.396% * 79.0627% (0.73 4.85 67.93) = 91.087% kept HD2 ARG+ 47 - QD PHE 91 3.21 +/- 0.91 27.596% * 20.2965% (0.69 1.32 3.79) = 8.913% kept HB2 ASN 12 - QD PHE 91 10.63 +/- 0.76 0.008% * 0.4029% (0.90 0.02 0.02) = 0.000% HE2 LYS+ 34 - QD PHE 91 17.24 +/- 1.31 0.001% * 0.1686% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QD PHE 91 35.18 +/- 5.97 0.000% * 0.0693% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 3.71, residual support = 51.5: O T HB3 PHE 91 - QD PHE 91 2.57 +/- 0.14 54.397% * 69.9361% (0.61 4.55 67.93) = 74.370% kept HD3 ARG+ 47 - QD PHE 91 2.85 +/- 0.82 45.514% * 28.8055% (0.90 1.27 3.79) = 25.630% kept HE2 LYS+ 32 - QD PHE 91 8.48 +/- 1.65 0.088% * 0.4683% (0.92 0.02 0.02) = 0.001% HB2 ASP- 52 - QD PHE 91 16.41 +/- 0.94 0.001% * 0.5028% (0.99 0.02 0.02) = 0.000% T HB2 TYR 100 - QD PHE 91 20.80 +/- 3.03 0.001% * 0.2872% (0.57 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 2.44, residual support = 50.0: HB2 PHE 91 - QE PHE 91 4.45 +/- 0.02 55.013% * 67.0608% (0.73 2.83 67.93) = 72.052% kept HD2 ARG+ 47 - QE PHE 91 4.69 +/- 0.94 44.702% * 32.0080% (0.69 1.43 3.79) = 27.945% kept HB2 ASN 12 - QE PHE 91 11.09 +/- 1.32 0.250% * 0.5855% (0.90 0.02 0.02) = 0.003% HE2 LYS+ 34 - QE PHE 91 16.01 +/- 2.42 0.035% * 0.2450% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QE PHE 91 34.56 +/- 6.25 0.001% * 0.1007% (0.15 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 2.56, residual support = 21.8: HD3 ARG+ 47 - QE PHE 91 4.35 +/- 1.01 52.724% * 65.1038% (1.00 2.32 3.79) = 71.790% kept HB3 PHE 91 - QE PHE 91 4.50 +/- 0.03 40.336% * 33.3698% (0.38 3.16 67.93) = 28.151% kept HE2 LYS+ 32 - QE PHE 91 7.43 +/- 2.94 6.862% * 0.4083% (0.73 0.02 0.02) = 0.059% HB2 ASP- 52 - QE PHE 91 15.83 +/- 1.00 0.025% * 0.5427% (0.97 0.02 0.02) = 0.000% HB2 TYR 100 - QE PHE 91 20.09 +/- 3.74 0.014% * 0.4503% (0.80 0.02 0.02) = 0.000% HE2 LYS+ 58 - QE PHE 91 14.70 +/- 0.92 0.040% * 0.1252% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 1.27, residual support = 7.45: HB3 ASP- 93 - QE PHE 91 5.17 +/- 2.58 76.082% * 30.6574% (0.38 0.66 0.83) = 62.825% kept HB2 ASP- 90 - QE PHE 91 7.06 +/- 1.19 21.796% * 63.2129% (0.22 2.30 18.66) = 37.110% kept HB3 ASP- 44 - QE PHE 91 9.75 +/- 2.50 1.297% * 1.2994% (0.53 0.02 0.02) = 0.045% HB3 HIS 80 - QE PHE 91 10.18 +/- 0.59 0.729% * 0.7623% (0.31 0.02 0.02) = 0.015% QG MET 18 - QE PHE 91 15.37 +/- 1.23 0.051% * 2.3363% (0.95 0.02 0.02) = 0.003% HB3 TYR 5 - QE PHE 91 16.86 +/- 2.03 0.033% * 1.2994% (0.53 0.02 0.02) = 0.001% HB3 ASP- 75 - QE PHE 91 20.27 +/- 1.87 0.011% * 0.4325% (0.18 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.346, support = 1.56, residual support = 4.36: HG3 GLU- 60 - QE PHE 91 4.46 +/- 2.01 80.234% * 39.0499% (0.20 1.82 5.36) = 80.860% kept HG3 GLN 49 - QE PHE 91 6.94 +/- 1.18 14.719% * 49.8558% (0.98 0.47 0.13) = 18.939% kept HB VAL 97 - QE PHE 91 13.06 +/- 3.83 2.377% * 1.7333% (0.80 0.02 0.02) = 0.106% QG MET 96 - QE PHE 91 10.57 +/- 2.68 1.088% * 1.8777% (0.87 0.02 0.02) = 0.053% HB2 LEU 31 - QE PHE 91 10.86 +/- 2.48 0.448% * 0.8899% (0.41 0.02 0.02) = 0.010% HB ILE 79 - QE PHE 91 11.87 +/- 1.56 0.336% * 1.0536% (0.49 0.02 0.02) = 0.009% QB MET 18 - QE PHE 91 13.93 +/- 0.97 0.180% * 1.4003% (0.65 0.02 0.02) = 0.007% HB2 GLN 56 - QE PHE 91 15.63 +/- 1.21 0.227% * 0.9705% (0.45 0.02 0.02) = 0.006% HB VAL 38 - QE PHE 91 13.01 +/- 1.67 0.229% * 0.8899% (0.41 0.02 0.02) = 0.005% QB LYS+ 99 - QE PHE 91 15.17 +/- 3.51 0.161% * 1.0536% (0.49 0.02 0.02) = 0.004% HB VAL 114 - QE PHE 91 50.86 +/- 9.16 0.000% * 1.2255% (0.57 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 5 structures by 0.26 A, kept. Peak 223 (1.66, 7.28, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.397, support = 1.15, residual support = 4.54: HB2 ARG+ 47 - QE PHE 91 4.05 +/- 0.94 86.823% * 41.3047% (0.38 1.17 3.79) = 85.316% kept QD LYS+ 92 - QE PHE 91 6.44 +/- 0.69 12.763% * 48.3226% (0.53 0.98 8.91) = 14.672% kept HG LEU 7 - QE PHE 91 14.65 +/- 1.94 0.087% * 1.8700% (1.00 0.02 0.02) = 0.004% QD LYS+ 99 - QE PHE 91 15.94 +/- 3.67 0.087% * 1.8087% (0.97 0.02 0.02) = 0.004% HB2 LEU 7 - QE PHE 91 14.30 +/- 1.64 0.078% * 1.7301% (0.92 0.02 0.02) = 0.003% HD3 LYS+ 34 - QE PHE 91 13.89 +/- 2.71 0.100% * 0.3282% (0.18 0.02 0.02) = 0.001% HG2 LYS+ 34 - QE PHE 91 14.73 +/- 2.39 0.063% * 0.4173% (0.22 0.02 0.02) = 0.001% QB LYS+ 118 - QE PHE 91 54.53 +/- 9.61 0.000% * 1.8700% (1.00 0.02 0.02) = 0.000% QD LYS+ 119 - QE PHE 91 57.97 +/- 9.79 0.000% * 1.2874% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - QE PHE 91 61.04 +/-10.49 0.000% * 1.0611% (0.57 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 224 (0.88, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 0.02, residual support = 0.02: QG2 THR 10 - QE PHE 91 10.20 +/- 0.52 30.670% * 18.5835% (0.82 0.02 0.02) = 40.482% kept QG2 VAL 38 - QE PHE 91 11.40 +/- 1.17 15.356% * 19.0455% (0.84 0.02 0.02) = 20.772% kept QD1 LEU 50 - QE PHE 91 10.79 +/- 1.25 21.143% * 11.9964% (0.53 0.02 0.02) = 18.016% kept QD1 LEU 7 - QE PHE 91 12.31 +/- 1.62 9.973% * 17.4256% (0.76 0.02 0.02) = 12.343% kept QD2 LEU 37 - QE PHE 91 12.00 +/- 1.85 12.554% * 5.6856% (0.25 0.02 0.02) = 5.070% kept QD1 LEU 68 - QE PHE 91 12.33 +/- 1.95 10.293% * 4.5124% (0.20 0.02 0.02) = 3.299% kept QG1 VAL 114 - QE PHE 91 42.84 +/- 7.55 0.011% * 22.7510% (1.00 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.368, support = 0.878, residual support = 0.817: QG1 VAL 82 - QE PHE 91 5.23 +/- 0.74 55.623% * 46.5778% (0.45 0.70 1.16) = 65.032% kept QG2 ILE 48 - QE PHE 91 6.34 +/- 1.79 33.414% * 40.9440% (0.22 1.24 0.19) = 34.341% kept QD1 LEU 57 - QE PHE 91 8.05 +/- 1.18 4.176% * 2.6694% (0.90 0.02 0.02) = 0.280% QD1 ILE 79 - QE PHE 91 8.37 +/- 1.47 3.846% * 2.6694% (0.90 0.02 0.02) = 0.258% QG2 VAL 73 - QE PHE 91 11.46 +/- 1.61 0.515% * 2.5819% (0.87 0.02 0.02) = 0.033% QD2 LEU 35 - QE PHE 91 9.55 +/- 1.42 1.597% * 0.8276% (0.28 0.02 0.02) = 0.033% QG2 THR 10 - QE PHE 91 10.20 +/- 0.52 0.803% * 1.0604% (0.36 0.02 0.02) = 0.021% QG2 VAL 4 - QE PHE 91 18.68 +/- 1.90 0.024% * 2.6694% (0.90 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.01 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.274, support = 3.24, residual support = 12.7: HB2 ASP- 90 - QD PHE 91 5.43 +/- 0.81 45.264% * 67.4855% (0.22 4.32 18.66) = 66.479% kept HB3 ASP- 93 - QD PHE 91 5.50 +/- 1.43 53.023% * 29.0292% (0.38 1.10 0.83) = 33.498% kept HB3 ASP- 44 - QD PHE 91 10.30 +/- 1.52 0.905% * 0.7388% (0.53 0.02 0.02) = 0.015% HB3 HIS 80 - QD PHE 91 10.47 +/- 0.75 0.722% * 0.4334% (0.31 0.02 0.02) = 0.007% QG MET 18 - QD PHE 91 15.95 +/- 0.90 0.051% * 1.3284% (0.95 0.02 0.02) = 0.001% HB3 TYR 5 - QD PHE 91 18.00 +/- 1.14 0.026% * 0.7388% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 91 21.29 +/- 1.22 0.009% * 0.2459% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.87, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 0.749, residual support = 1.49: QG1 VAL 84 - QD PHE 91 3.51 +/- 0.74 98.372% * 63.8744% (0.28 0.75 1.49) = 99.927% kept QG2 THR 10 - QD PHE 91 10.41 +/- 0.62 0.304% * 4.8054% (0.78 0.02 0.02) = 0.023% QG2 VAL 39 - QD PHE 91 8.55 +/- 0.46 0.711% * 1.3639% (0.22 0.02 0.02) = 0.015% QD1 LEU 50 - QD PHE 91 11.38 +/- 0.91 0.139% * 5.7952% (0.95 0.02 0.02) = 0.013% QD1 LEU 7 - QD PHE 91 13.22 +/- 1.01 0.054% * 6.1126% (1.00 0.02 0.02) = 0.005% QD2 LEU 37 - QD PHE 91 12.81 +/- 1.13 0.061% * 4.2081% (0.69 0.02 0.02) = 0.004% QG2 VAL 38 - QD PHE 91 11.98 +/- 0.60 0.091% * 2.2992% (0.38 0.02 0.02) = 0.003% QD1 ILE 9 - QD PHE 91 11.88 +/- 0.74 0.095% * 2.0897% (0.34 0.02 0.02) = 0.003% QG2 ILE 9 - QD PHE 91 11.42 +/- 0.69 0.127% * 1.5276% (0.25 0.02 0.02) = 0.003% QD1 LEU 68 - QD PHE 91 13.36 +/- 1.07 0.045% * 3.7157% (0.61 0.02 0.02) = 0.003% QG1 VAL 114 - QD PHE 91 43.33 +/- 7.22 0.000% * 4.2081% (0.69 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.426, support = 0.673, residual support = 1.07: QG1 VAL 82 - QD PHE 91 4.99 +/- 0.51 74.310% * 55.8809% (0.45 0.68 1.16) = 91.145% kept QG2 ILE 48 - QD PHE 91 7.21 +/- 0.99 12.736% * 28.6806% (0.22 0.70 0.19) = 8.018% kept QD1 LEU 57 - QD PHE 91 7.74 +/- 1.02 7.771% * 3.3027% (0.90 0.02 0.02) = 0.563% QD1 ILE 79 - QD PHE 91 9.11 +/- 0.94 2.630% * 3.3027% (0.90 0.02 0.02) = 0.191% QG2 THR 10 - QD PHE 91 10.41 +/- 0.62 0.970% * 1.3119% (0.36 0.02 0.02) = 0.028% QG2 VAL 73 - QD PHE 91 12.34 +/- 0.97 0.391% * 3.1945% (0.87 0.02 0.02) = 0.027% QD2 LEU 35 - QD PHE 91 10.27 +/- 0.80 1.169% * 1.0239% (0.28 0.02 0.02) = 0.026% QG2 VAL 4 - QD PHE 91 19.72 +/- 1.06 0.022% * 3.3027% (0.90 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.03 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.457, support = 1.53, residual support = 4.64: HG3 GLU- 60 - QD PHE 91 4.64 +/- 1.53 77.804% * 47.1104% (0.38 1.68 5.36) = 86.247% kept HG3 GLN 49 - QD PHE 91 6.85 +/- 1.28 13.253% * 43.6643% (0.98 0.60 0.13) = 13.616% kept HG3 MET 46 - QD PHE 91 7.95 +/- 0.71 5.507% * 0.3329% (0.22 0.02 0.02) = 0.043% HB VAL 97 - QD PHE 91 13.82 +/- 2.83 1.257% * 1.4432% (0.97 0.02 0.02) = 0.043% QG MET 96 - QD PHE 91 11.25 +/- 1.96 0.880% * 1.4822% (0.99 0.02 0.02) = 0.031% HB ILE 79 - QD PHE 91 12.78 +/- 0.96 0.270% * 1.0859% (0.73 0.02 0.02) = 0.007% QB MET 18 - QD PHE 91 14.55 +/- 0.63 0.148% * 1.2972% (0.87 0.02 0.02) = 0.005% QB LYS+ 99 - QD PHE 91 15.82 +/- 2.71 0.126% * 1.0859% (0.73 0.02 0.02) = 0.003% HB2 LEU 31 - QD PHE 91 12.12 +/- 1.33 0.374% * 0.3329% (0.22 0.02 0.02) = 0.003% HB VAL 38 - QD PHE 91 13.81 +/- 0.95 0.190% * 0.3329% (0.22 0.02 0.02) = 0.001% HB2 GLN 56 - QD PHE 91 15.57 +/- 1.19 0.110% * 0.3729% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 34 - QD PHE 91 15.88 +/- 1.23 0.082% * 0.2619% (0.18 0.02 0.02) = 0.001% HB VAL 114 - QD PHE 91 51.45 +/- 8.78 0.000% * 1.1974% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.19 A, kept. Peak 230 (1.86, 7.18, 131.93 ppm): 12 chemical-shift based assignments, quality = 0.829, support = 1.59, residual support = 4.13: QB GLU- 60 - QD PHE 91 4.78 +/- 0.87 40.028% * 62.8138% (0.95 1.82 5.36) = 75.278% kept QB GLU- 89 - QD PHE 91 4.34 +/- 1.12 48.481% * 13.5539% (0.41 0.91 0.20) = 19.674% kept HB VAL 82 - QD PHE 91 6.76 +/- 1.76 8.422% * 19.8356% (0.73 0.75 1.16) = 5.002% kept QB LYS+ 32 - QD PHE 91 7.74 +/- 1.17 2.577% * 0.5289% (0.73 0.02 0.02) = 0.041% HB VAL 39 - QD PHE 91 10.96 +/- 0.67 0.181% * 0.3546% (0.49 0.02 0.02) = 0.002% HB2 LYS+ 58 - QD PHE 91 12.67 +/- 0.80 0.072% * 0.7220% (0.99 0.02 0.02) = 0.002% QB GLU- 98 - QD PHE 91 13.90 +/- 1.92 0.086% * 0.4712% (0.65 0.02 0.02) = 0.001% HB2 LEU 50 - QD PHE 91 11.80 +/- 1.05 0.128% * 0.1442% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 69 - QD PHE 91 19.62 +/- 1.33 0.005% * 0.6724% (0.92 0.02 0.02) = 0.000% HG3 PRO 17 - QD PHE 91 19.27 +/- 1.07 0.005% * 0.5567% (0.76 0.02 0.02) = 0.000% QB GLU- 101 - QD PHE 91 19.08 +/- 2.92 0.011% * 0.2025% (0.28 0.02 0.02) = 0.000% HG3 GLU- 3 - QD PHE 91 22.66 +/- 1.44 0.002% * 0.1442% (0.20 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.86, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.873, support = 1.5, residual support = 4.52: QB GLU- 60 - QE PHE 91 5.15 +/- 0.77 40.908% * 63.6345% (0.95 1.68 5.36) = 82.456% kept QB GLU- 89 - QE PHE 91 5.54 +/- 1.74 31.489% * 10.3656% (0.41 0.63 0.20) = 10.339% kept HB VAL 82 - QE PHE 91 7.05 +/- 1.56 9.963% * 21.8229% (0.73 0.75 1.16) = 6.887% kept QB LYS+ 32 - QE PHE 91 6.74 +/- 2.27 16.207% * 0.5819% (0.73 0.02 0.02) = 0.299% HB VAL 39 - QE PHE 91 10.45 +/- 1.52 0.605% * 0.3901% (0.49 0.02 0.02) = 0.007% QB GLU- 98 - QE PHE 91 13.19 +/- 2.63 0.265% * 0.5184% (0.65 0.02 0.02) = 0.004% HB2 LYS+ 58 - QE PHE 91 12.30 +/- 1.01 0.166% * 0.7943% (0.99 0.02 0.02) = 0.004% HB2 LEU 50 - QE PHE 91 11.26 +/- 1.26 0.335% * 0.1586% (0.20 0.02 0.02) = 0.002% HB2 LYS+ 69 - QE PHE 91 18.50 +/- 2.36 0.017% * 0.7398% (0.92 0.02 0.02) = 0.000% HG3 PRO 17 - QE PHE 91 18.88 +/- 1.00 0.011% * 0.6125% (0.76 0.02 0.02) = 0.000% QB GLU- 101 - QE PHE 91 18.50 +/- 3.45 0.026% * 0.2228% (0.28 0.02 0.02) = 0.000% HG3 GLU- 3 - QE PHE 91 21.48 +/- 2.35 0.007% * 0.1586% (0.20 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.47, 7.18, 131.93 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 0.0198, residual support = 0.0198: HG12 ILE 79 - QD PHE 91 12.14 +/- 1.21 28.851% * 27.6715% (1.00 0.02 0.02) = 44.330% kept HB3 LYS+ 58 - QD PHE 91 12.70 +/- 0.85 21.974% * 27.3208% (0.99 0.02 0.02) = 33.335% kept HG2 ARG+ 78 - QD PHE 91 14.25 +/- 1.32 11.999% * 13.4991% (0.49 0.02 0.02) = 8.994% kept HG13 ILE 9 - QD PHE 91 14.23 +/- 1.14 11.148% * 10.4085% (0.38 0.02 0.02) = 6.443% kept QG LYS+ 33 - QD PHE 91 12.58 +/- 1.37 25.004% * 4.2791% (0.15 0.02 0.02) = 5.941% kept HB2 LYS+ 21 - QD PHE 91 21.07 +/- 1.07 1.024% * 16.8210% (0.61 0.02 0.02) = 0.956% Distance limit 5.50 A violated in 20 structures by 4.32 A, eliminated. Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 0.749, residual support = 1.49: HB VAL 84 - QD PHE 91 3.59 +/- 0.93 93.990% * 92.6613% (1.00 0.75 1.49) = 99.913% kept HB2 GLN 49 - QD PHE 91 7.94 +/- 0.91 2.383% * 2.4220% (0.98 0.02 0.13) = 0.066% HG2 MET 46 - QD PHE 91 7.20 +/- 0.58 3.599% * 0.4890% (0.20 0.02 0.02) = 0.020% HB3 TYR 22 - QD PHE 91 16.66 +/- 1.22 0.022% * 2.4491% (0.99 0.02 0.02) = 0.001% HG2 GLU- 19 - QD PHE 91 20.38 +/- 0.91 0.006% * 1.9786% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 1.95, residual support = 8.91: HA LYS+ 92 - QD PHE 91 4.73 +/- 0.68 89.206% * 93.9045% (0.84 1.96 8.91) = 99.909% kept HA THR 85 - QD PHE 91 7.72 +/- 0.76 6.623% * 0.7894% (0.69 0.02 0.02) = 0.062% HB THR 85 - QD PHE 91 8.25 +/- 0.75 4.086% * 0.5594% (0.49 0.02 0.02) = 0.027% HA LYS+ 99 - QD PHE 91 17.48 +/- 2.61 0.056% * 0.9600% (0.84 0.02 0.02) = 0.001% HA1 GLY 76 - QD PHE 91 20.03 +/- 0.94 0.017% * 1.0609% (0.92 0.02 0.02) = 0.000% HA THR 2 - QD PHE 91 26.23 +/- 1.38 0.003% * 1.0872% (0.95 0.02 0.02) = 0.000% HB THR 2 - QD PHE 91 27.53 +/- 1.61 0.003% * 0.9600% (0.84 0.02 0.02) = 0.000% HA GLU- 3 - QD PHE 91 24.30 +/- 1.29 0.005% * 0.2866% (0.25 0.02 0.02) = 0.000% HA ALA 116 - QD PHE 91 56.59 +/- 9.89 0.000% * 0.3920% (0.34 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 4 structures by 0.10 A, kept. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.965, support = 2.51, residual support = 75.0: HA TYR 107 - QE TYR 107 4.33 +/- 0.02 94.076% * 94.1759% (0.97 2.51 75.03) = 99.980% kept HA SER 103 - QE TYR 100 10.08 +/- 2.18 2.763% * 0.3138% (0.40 0.02 0.02) = 0.010% HB THR 42 - QE TYR 100 15.73 +/- 5.33 2.461% * 0.3089% (0.40 0.02 0.02) = 0.009% HA SER 103 - QE TYR 107 13.23 +/- 1.44 0.153% * 0.7633% (0.98 0.02 0.02) = 0.001% HA SER 113 - QE TYR 107 16.73 +/- 1.62 0.035% * 0.7787% (1.00 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 100 14.77 +/- 3.89 0.468% * 0.0494% (0.06 0.02 0.02) = 0.000% HA TYR 107 - QE TYR 100 19.34 +/- 3.24 0.021% * 0.3089% (0.40 0.02 0.02) = 0.000% HB THR 42 - QE TYR 107 29.80 +/- 7.41 0.004% * 0.7515% (0.97 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 107 28.30 +/- 6.07 0.007% * 0.1202% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 100 26.88 +/- 2.35 0.002% * 0.2324% (0.30 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 100 23.90 +/- 3.92 0.007% * 0.0633% (0.08 0.02 0.02) = 0.000% HA SER 113 - QE TYR 100 34.47 +/- 3.97 0.000% * 0.3201% (0.41 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 100 29.23 +/- 3.44 0.001% * 0.0988% (0.13 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 100 32.86 +/- 3.05 0.001% * 0.2199% (0.28 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 107 40.96 +/- 4.95 0.000% * 0.5655% (0.73 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 107 36.38 +/- 6.92 0.001% * 0.1541% (0.20 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 107 41.27 +/- 6.96 0.000% * 0.2404% (0.31 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 107 45.66 +/- 6.37 0.000% * 0.5349% (0.69 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.987, residual support = 7.52: HA TRP 117 - HD1 TRP 117 3.68 +/- 0.71 99.983% * 96.8483% (1.00 0.99 7.52) = 100.000% kept HA ASP- 112 - HD1 TRP 117 17.31 +/- 1.89 0.017% * 0.6693% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HD1 TRP 117 38.97 +/- 2.12 0.000% * 0.6693% (0.34 0.02 0.02) = 0.000% HA THR 42 - HD1 TRP 117 60.40 +/-10.77 0.000% * 1.4248% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - HD1 TRP 117 70.96 +/-16.36 0.000% * 0.3883% (0.20 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.55, residual support = 7.52: O QB TRP 117 - HD1 TRP 117 2.85 +/- 0.17 100.000% *100.0000% (0.90 1.55 7.52) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 1.73, residual support = 21.1: QG2 THR 14 - QE PHE 16 3.31 +/- 0.57 97.398% * 91.4011% (0.53 1.73 21.06) = 99.953% kept T QG2 THR 10 - QE PHE 16 6.93 +/- 1.35 2.372% * 1.6698% (0.83 0.02 0.02) = 0.044% T HG3 ARG+ 78 - QE PHE 16 11.54 +/- 0.97 0.084% * 1.3018% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 20 - QE PHE 16 10.54 +/- 0.27 0.132% * 0.6865% (0.34 0.02 0.02) = 0.001% HB3 LEU 68 - QE PHE 16 19.53 +/- 0.64 0.004% * 1.3018% (0.65 0.02 0.02) = 0.000% HB3 LEU 57 - QE PHE 16 17.37 +/- 1.15 0.007% * 0.6211% (0.31 0.02 0.02) = 0.000% QG2 THR 2 - QE PHE 16 21.43 +/- 1.27 0.002% * 0.9795% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 16 22.59 +/- 0.69 0.001% * 1.0588% (0.53 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 16 37.82 +/- 9.68 0.001% * 0.9795% (0.49 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 123 with multiple volume contributions : 67 eliminated by violation filter : 23 Peaks: selected : 220 without assignment : 32 with assignment : 188 with unique assignment : 134 with multiple assignment : 54 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 167 Atoms with eliminated volume contribution > 2.5: QD PHE 16 2.9 QD TYR 77 3.0 QE TYR 77 3.9 HE1 HIS 80 3.0